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=-0.00028 X(o=-0.00028,f=0) USER MOD Single : S 28 LYS NZ :NH3+ 151:sc= 0 (180deg=-0.509) USER MOD Single : S 31 TYR OH : rot 62:sc= 1.22 USER MOD Single : S 32 ASN : amide:sc= -0.282 K(o=-0.28,f=-1.6!) USER MOD Single : S 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : S 44 GLN : amide:sc= -4.26! C(o=-4.3!,f=-7.3!) USER MOD Single : S 47 HIS : no HD1:sc= -0.972 K(o=-0.97,f=-2.7!) USER MOD Single : S 50 SER OG : rot 180:sc= 0 USER MOD Single : S 59 HIS : no HE2:sc= -2.74 K(o=-2.7,f=-4.3!) USER MOD Single : S 63 SER OG : rot -25:sc= 1.29 USER MOD Single : S 65 ASN :FLIP amide:sc= -0.562 F(o=-1.1!,f=-0.56) USER MOD ----------------------------------------------------------------- ATOM 205 N MET S 13 0.519 7.617 -7.811 1.00 0.00 N ATOM 206 CA MET S 13 1.189 6.507 -8.471 1.00 0.00 C ATOM 207 C MET S 13 2.172 5.832 -7.498 1.00 0.00 C ATOM 208 O MET S 13 2.187 4.621 -7.321 1.00 0.00 O ATOM 209 CB MET S 13 1.886 7.049 -9.726 1.00 0.00 C ATOM 210 CG MET S 13 0.887 7.690 -10.701 1.00 0.00 C ATOM 211 SD MET S 13 1.737 8.440 -12.103 1.00 0.00 S ATOM 212 CE MET S 13 0.866 7.612 -13.443 1.00 0.00 C ATOM 0 HA MET S 13 0.475 5.742 -8.774 1.00 0.00 H new ATOM 0 HB2 MET S 13 2.635 7.786 -9.436 1.00 0.00 H new ATOM 0 HB3 MET S 13 2.414 6.238 -10.227 1.00 0.00 H new ATOM 0 HG2 MET S 13 0.187 6.935 -11.058 1.00 0.00 H new ATOM 0 HG3 MET S 13 0.301 8.447 -10.180 1.00 0.00 H new ATOM 0 HE1 MET S 13 1.261 7.954 -14.400 1.00 0.00 H new ATOM 0 HE2 MET S 13 1.006 6.534 -13.357 1.00 0.00 H new ATOM 0 HE3 MET S 13 -0.197 7.846 -13.385 1.00 0.00 H new ATOM 222 N ASP S 14 2.984 6.682 -6.846 1.00 0.00 N ATOM 223 CA ASP S 14 4.002 6.154 -5.937 1.00 0.00 C ATOM 224 C ASP S 14 3.363 5.271 -4.837 1.00 0.00 C ATOM 225 O ASP S 14 3.794 4.163 -4.543 1.00 0.00 O ATOM 226 CB ASP S 14 4.787 7.334 -5.341 1.00 0.00 C ATOM 227 CG ASP S 14 6.019 6.846 -4.578 1.00 0.00 C ATOM 228 OD1 ASP S 14 6.158 6.929 -3.397 1.00 0.00 O ATOM 229 OD2 ASP S 14 6.936 6.314 -5.410 1.00 0.00 O ATOM 0 H ASP S 14 2.956 7.698 -6.929 1.00 0.00 H new ATOM 0 HA ASP S 14 4.690 5.511 -6.486 1.00 0.00 H new ATOM 0 HB2 ASP S 14 5.094 8.011 -6.139 1.00 0.00 H new ATOM 0 HB3 ASP S 14 4.142 7.903 -4.671 1.00 0.00 H new ATOM 235 N LYS S 15 2.273 5.837 -4.293 1.00 0.00 N ATOM 236 CA LYS S 15 1.475 5.175 -3.273 1.00 0.00 C ATOM 237 C LYS S 15 0.880 3.855 -3.796 1.00 0.00 C ATOM 238 O LYS S 15 0.842 2.868 -3.071 1.00 0.00 O ATOM 239 CB LYS S 15 0.346 6.104 -2.796 1.00 0.00 C ATOM 240 CG LYS S 15 0.812 7.353 -2.025 1.00 0.00 C ATOM 241 CD LYS S 15 1.437 7.055 -0.665 1.00 0.00 C ATOM 242 CE LYS S 15 1.587 8.314 0.196 1.00 0.00 C ATOM 243 NZ LYS S 15 2.471 9.332 -0.378 1.00 0.00 N ATOM 0 H LYS S 15 1.930 6.762 -4.553 1.00 0.00 H new ATOM 0 HA LYS S 15 2.131 4.943 -2.434 1.00 0.00 H new ATOM 0 HB2 LYS S 15 -0.230 6.425 -3.664 1.00 0.00 H new ATOM 0 HB3 LYS S 15 -0.329 5.533 -2.158 1.00 0.00 H new ATOM 0 HG2 LYS S 15 1.537 7.892 -2.635 1.00 0.00 H new ATOM 0 HG3 LYS S 15 -0.041 8.017 -1.882 1.00 0.00 H new ATOM 0 HD2 LYS S 15 0.821 6.328 -0.136 1.00 0.00 H new ATOM 0 HD3 LYS S 15 2.416 6.598 -0.810 1.00 0.00 H new ATOM 0 HE2 LYS S 15 0.601 8.752 0.354 1.00 0.00 H new ATOM 0 HE3 LYS S 15 1.969 8.027 1.176 1.00 0.00 H new ATOM 0 HZ1 LYS S 15 2.520 10.150 0.262 1.00 0.00 H new ATOM 0 HZ2 LYS S 15 3.423 8.934 -0.504 1.00 0.00 H new ATOM 0 HZ3 LYS S 15 2.098 9.636 -1.300 1.00 0.00 H new ATOM 257 N VAL S 16 0.414 3.861 -5.069 1.00 0.00 N ATOM 258 CA VAL S 16 -0.159 2.620 -5.602 1.00 0.00 C ATOM 259 C VAL S 16 0.908 1.509 -5.637 1.00 0.00 C ATOM 260 O VAL S 16 0.663 0.355 -5.305 1.00 0.00 O ATOM 261 CB VAL S 16 -0.888 2.834 -6.957 1.00 0.00 C ATOM 262 CG1 VAL S 16 -0.064 2.512 -8.219 1.00 0.00 C ATOM 263 CG2 VAL S 16 -2.194 2.029 -7.003 1.00 0.00 C ATOM 0 H VAL S 16 0.423 4.660 -5.704 1.00 0.00 H new ATOM 0 HA VAL S 16 -0.943 2.285 -4.923 1.00 0.00 H new ATOM 0 HB VAL S 16 -1.077 3.907 -6.986 1.00 0.00 H new ATOM 0 HG11 VAL S 16 -0.670 2.697 -9.106 1.00 0.00 H new ATOM 0 HG12 VAL S 16 0.822 3.146 -8.246 1.00 0.00 H new ATOM 0 HG13 VAL S 16 0.239 1.465 -8.198 1.00 0.00 H new ATOM 0 HG21 VAL S 16 -2.689 2.193 -7.960 1.00 0.00 H new ATOM 0 HG22 VAL S 16 -1.972 0.968 -6.886 1.00 0.00 H new ATOM 0 HG23 VAL S 16 -2.850 2.353 -6.195 1.00 0.00 H new ATOM 273 N ASN S 17 2.117 1.956 -6.026 1.00 0.00 N ATOM 274 CA ASN S 17 3.228 1.029 -6.201 1.00 0.00 C ATOM 275 C ASN S 17 3.573 0.312 -4.878 1.00 0.00 C ATOM 276 O ASN S 17 3.744 -0.901 -4.815 1.00 0.00 O ATOM 277 CB ASN S 17 4.426 1.806 -6.773 1.00 0.00 C ATOM 278 CG ASN S 17 5.256 0.903 -7.685 1.00 0.00 C ATOM 279 OD1 ASN S 17 6.314 0.410 -7.325 1.00 0.00 O ATOM 280 ND2 ASN S 17 4.703 0.720 -8.891 1.00 0.00 N ATOM 0 H ASN S 17 2.337 2.933 -6.219 1.00 0.00 H new ATOM 0 HA ASN S 17 2.949 0.243 -6.903 1.00 0.00 H new ATOM 0 HB2 ASN S 17 4.073 2.673 -7.332 1.00 0.00 H new ATOM 0 HB3 ASN S 17 5.046 2.182 -5.960 1.00 0.00 H new ATOM 0 HD21 ASN S 17 5.170 0.134 -9.583 1.00 0.00 H new ATOM 0 HD22 ASN S 17 3.814 1.167 -9.118 1.00 0.00 H new ATOM 287 N VAL S 18 3.585 1.136 -3.809 1.00 0.00 N ATOM 288 CA VAL S 18 3.787 0.594 -2.462 1.00 0.00 C ATOM 289 C VAL S 18 2.762 -0.524 -2.137 1.00 0.00 C ATOM 290 O VAL S 18 3.059 -1.543 -1.517 1.00 0.00 O ATOM 291 CB VAL S 18 3.722 1.749 -1.436 1.00 0.00 C ATOM 292 CG1 VAL S 18 3.826 1.244 0.015 1.00 0.00 C ATOM 293 CG2 VAL S 18 4.788 2.822 -1.730 1.00 0.00 C ATOM 0 H VAL S 18 3.461 2.147 -3.854 1.00 0.00 H new ATOM 0 HA VAL S 18 4.772 0.130 -2.408 1.00 0.00 H new ATOM 0 HB VAL S 18 2.741 2.212 -1.544 1.00 0.00 H new ATOM 0 HG11 VAL S 18 3.776 2.091 0.699 1.00 0.00 H new ATOM 0 HG12 VAL S 18 3.003 0.560 0.222 1.00 0.00 H new ATOM 0 HG13 VAL S 18 4.773 0.723 0.152 1.00 0.00 H new ATOM 0 HG21 VAL S 18 4.715 3.620 -0.991 1.00 0.00 H new ATOM 0 HG22 VAL S 18 5.780 2.372 -1.682 1.00 0.00 H new ATOM 0 HG23 VAL S 18 4.624 3.234 -2.726 1.00 0.00 H new ATOM 303 N ASP S 19 1.533 -0.258 -2.605 1.00 0.00 N ATOM 304 CA ASP S 19 0.408 -1.137 -2.303 1.00 0.00 C ATOM 305 C ASP S 19 0.552 -2.472 -3.013 1.00 0.00 C ATOM 306 O ASP S 19 0.272 -3.512 -2.433 1.00 0.00 O ATOM 307 CB ASP S 19 -0.928 -0.506 -2.730 1.00 0.00 C ATOM 308 CG ASP S 19 -1.031 0.899 -2.171 1.00 0.00 C ATOM 309 OD1 ASP S 19 -0.385 1.282 -1.252 1.00 0.00 O ATOM 310 OD2 ASP S 19 -1.945 1.643 -2.813 1.00 0.00 O ATOM 0 H ASP S 19 1.301 0.548 -3.185 1.00 0.00 H new ATOM 0 HA ASP S 19 0.411 -1.289 -1.224 1.00 0.00 H new ATOM 0 HB2 ASP S 19 -0.998 -0.481 -3.817 1.00 0.00 H new ATOM 0 HB3 ASP S 19 -1.759 -1.113 -2.371 1.00 0.00 H new ATOM 316 N LEU S 20 0.979 -2.377 -4.288 1.00 0.00 N ATOM 317 CA LEU S 20 1.265 -3.569 -5.086 1.00 0.00 C ATOM 318 C LEU S 20 2.206 -4.505 -4.310 1.00 0.00 C ATOM 319 O LEU S 20 1.965 -5.698 -4.154 1.00 0.00 O ATOM 320 CB LEU S 20 1.808 -3.110 -6.457 1.00 0.00 C ATOM 321 CG LEU S 20 2.757 -4.075 -7.203 1.00 0.00 C ATOM 322 CD1 LEU S 20 2.693 -3.815 -8.713 1.00 0.00 C ATOM 323 CD2 LEU S 20 4.216 -3.953 -6.715 1.00 0.00 C ATOM 0 H LEU S 20 1.130 -1.494 -4.776 1.00 0.00 H new ATOM 0 HA LEU S 20 0.367 -4.157 -5.276 1.00 0.00 H new ATOM 0 HB2 LEU S 20 0.956 -2.906 -7.106 1.00 0.00 H new ATOM 0 HB3 LEU S 20 2.333 -2.165 -6.313 1.00 0.00 H new ATOM 0 HG LEU S 20 2.421 -5.089 -6.987 1.00 0.00 H new ATOM 0 HD11 LEU S 20 3.365 -4.500 -9.229 1.00 0.00 H new ATOM 0 HD12 LEU S 20 1.674 -3.972 -9.066 1.00 0.00 H new ATOM 0 HD13 LEU S 20 2.994 -2.788 -8.918 1.00 0.00 H new ATOM 0 HD21 LEU S 20 4.844 -4.651 -7.269 1.00 0.00 H new ATOM 0 HD22 LEU S 20 4.571 -2.936 -6.880 1.00 0.00 H new ATOM 0 HD23 LEU S 20 4.265 -4.186 -5.651 1.00 0.00 H new ATOM 335 N ALA S 21 3.262 -3.861 -3.781 1.00 0.00 N ATOM 336 CA ALA S 21 4.261 -4.620 -3.043 1.00 0.00 C ATOM 337 C ALA S 21 3.632 -5.283 -1.797 1.00 0.00 C ATOM 338 O ALA S 21 3.821 -6.461 -1.520 1.00 0.00 O ATOM 339 CB ALA S 21 5.418 -3.677 -2.700 1.00 0.00 C ATOM 0 H ALA S 21 3.434 -2.858 -3.851 1.00 0.00 H new ATOM 0 HA ALA S 21 4.652 -5.438 -3.648 1.00 0.00 H new ATOM 0 HB1 ALA S 21 6.181 -4.224 -2.146 1.00 0.00 H new ATOM 0 HB2 ALA S 21 5.850 -3.282 -3.619 1.00 0.00 H new ATOM 0 HB3 ALA S 21 5.047 -2.853 -2.090 1.00 0.00 H new ATOM 345 N ALA S 22 2.837 -4.457 -1.088 1.00 0.00 N ATOM 346 CA ALA S 22 2.134 -4.920 0.108 1.00 0.00 C ATOM 347 C ALA S 22 1.240 -6.151 -0.176 1.00 0.00 C ATOM 348 O ALA S 22 1.193 -7.107 0.590 1.00 0.00 O ATOM 349 CB ALA S 22 1.316 -3.763 0.690 1.00 0.00 C ATOM 0 H ALA S 22 2.672 -3.479 -1.325 1.00 0.00 H new ATOM 0 HA ALA S 22 2.875 -5.245 0.838 1.00 0.00 H new ATOM 0 HB1 ALA S 22 0.790 -4.102 1.582 1.00 0.00 H new ATOM 0 HB2 ALA S 22 1.983 -2.942 0.953 1.00 0.00 H new ATOM 0 HB3 ALA S 22 0.593 -3.420 -0.050 1.00 0.00 H new ATOM 355 N ALA S 23 0.547 -6.077 -1.327 1.00 0.00 N ATOM 356 CA ALA S 23 -0.301 -7.183 -1.763 1.00 0.00 C ATOM 357 C ALA S 23 0.534 -8.452 -2.009 1.00 0.00 C ATOM 358 O ALA S 23 0.153 -9.560 -1.653 1.00 0.00 O ATOM 359 CB ALA S 23 -1.071 -6.777 -3.026 1.00 0.00 C ATOM 0 H ALA S 23 0.561 -5.275 -1.957 1.00 0.00 H new ATOM 0 HA ALA S 23 -1.017 -7.411 -0.974 1.00 0.00 H new ATOM 0 HB1 ALA S 23 -1.703 -7.605 -3.349 1.00 0.00 H new ATOM 0 HB2 ALA S 23 -1.693 -5.909 -2.809 1.00 0.00 H new ATOM 0 HB3 ALA S 23 -0.365 -6.529 -3.819 1.00 0.00 H new ATOM 365 N GLY S 24 1.724 -8.204 -2.584 1.00 0.00 N ATOM 366 CA GLY S 24 2.697 -9.274 -2.778 1.00 0.00 C ATOM 367 C GLY S 24 3.037 -10.020 -1.473 1.00 0.00 C ATOM 368 O GLY S 24 3.292 -11.215 -1.471 1.00 0.00 O ATOM 0 H GLY S 24 2.024 -7.287 -2.915 1.00 0.00 H new ATOM 0 HA2 GLY S 24 2.307 -9.985 -3.506 1.00 0.00 H new ATOM 0 HA3 GLY S 24 3.611 -8.855 -3.200 1.00 0.00 H new ATOM 372 N VAL S 25 2.992 -9.284 -0.348 1.00 0.00 N ATOM 373 CA VAL S 25 3.262 -9.942 0.934 1.00 0.00 C ATOM 374 C VAL S 25 2.103 -10.862 1.338 1.00 0.00 C ATOM 375 O VAL S 25 2.274 -11.818 2.081 1.00 0.00 O ATOM 376 CB VAL S 25 3.496 -8.930 2.069 1.00 0.00 C ATOM 377 CG1 VAL S 25 4.278 -9.558 3.237 1.00 0.00 C ATOM 378 CG2 VAL S 25 4.233 -7.705 1.559 1.00 0.00 C ATOM 0 H VAL S 25 2.783 -8.287 -0.301 1.00 0.00 H new ATOM 0 HA VAL S 25 4.170 -10.526 0.788 1.00 0.00 H new ATOM 0 HB VAL S 25 2.515 -8.628 2.436 1.00 0.00 H new ATOM 0 HG11 VAL S 25 4.424 -8.813 4.019 1.00 0.00 H new ATOM 0 HG12 VAL S 25 3.717 -10.401 3.639 1.00 0.00 H new ATOM 0 HG13 VAL S 25 5.248 -9.905 2.881 1.00 0.00 H new ATOM 0 HG21 VAL S 25 4.386 -7.005 2.380 1.00 0.00 H new ATOM 0 HG22 VAL S 25 5.199 -8.005 1.152 1.00 0.00 H new ATOM 0 HG23 VAL S 25 3.644 -7.225 0.778 1.00 0.00 H new ATOM 388 N ALA S 26 0.904 -10.534 0.830 1.00 0.00 N ATOM 389 CA ALA S 26 -0.230 -11.401 1.120 1.00 0.00 C ATOM 390 C ALA S 26 -0.077 -12.765 0.424 1.00 0.00 C ATOM 391 O ALA S 26 -0.541 -13.794 0.906 1.00 0.00 O ATOM 392 CB ALA S 26 -1.538 -10.715 0.751 1.00 0.00 C ATOM 0 H ALA S 26 0.707 -9.719 0.249 1.00 0.00 H new ATOM 0 HA ALA S 26 -0.253 -11.592 2.193 1.00 0.00 H new ATOM 0 HB1 ALA S 26 -2.373 -11.379 0.975 1.00 0.00 H new ATOM 0 HB2 ALA S 26 -1.641 -9.795 1.326 1.00 0.00 H new ATOM 0 HB3 ALA S 26 -1.538 -10.479 -0.313 1.00 0.00 H new ATOM 398 N PHE S 27 0.691 -12.706 -0.683 1.00 0.00 N ATOM 399 CA PHE S 27 1.134 -13.903 -1.392 1.00 0.00 C ATOM 400 C PHE S 27 2.034 -14.806 -0.506 1.00 0.00 C ATOM 401 O PHE S 27 2.399 -15.900 -0.900 1.00 0.00 O ATOM 402 CB PHE S 27 1.861 -13.465 -2.680 1.00 0.00 C ATOM 403 CG PHE S 27 1.807 -14.465 -3.804 1.00 0.00 C ATOM 404 CD1 PHE S 27 0.669 -14.568 -4.599 1.00 0.00 C ATOM 405 CD2 PHE S 27 2.902 -15.277 -4.086 1.00 0.00 C ATOM 406 CE1 PHE S 27 0.633 -15.452 -5.670 1.00 0.00 C ATOM 407 CE2 PHE S 27 2.870 -16.160 -5.157 1.00 0.00 C ATOM 408 CZ PHE S 27 1.736 -16.246 -5.952 1.00 0.00 C ATOM 0 H PHE S 27 1.014 -11.833 -1.100 1.00 0.00 H new ATOM 0 HA PHE S 27 0.266 -14.510 -1.649 1.00 0.00 H new ATOM 0 HB2 PHE S 27 1.426 -12.527 -3.025 1.00 0.00 H new ATOM 0 HB3 PHE S 27 2.905 -13.264 -2.441 1.00 0.00 H new ATOM 0 HD1 PHE S 27 -0.193 -13.955 -4.381 1.00 0.00 H new ATOM 0 HD2 PHE S 27 3.784 -15.220 -3.466 1.00 0.00 H new ATOM 0 HE1 PHE S 27 -0.253 -15.521 -6.283 1.00 0.00 H new ATOM 0 HE2 PHE S 27 3.728 -16.780 -5.371 1.00 0.00 H new ATOM 0 HZ PHE S 27 1.712 -16.929 -6.788 1.00 0.00 H new ATOM 418 N LYS S 28 2.343 -14.338 0.726 1.00 0.00 N ATOM 419 CA LYS S 28 3.017 -15.171 1.722 1.00 0.00 C ATOM 420 C LYS S 28 2.306 -16.524 1.937 1.00 0.00 C ATOM 421 O LYS S 28 2.934 -17.506 2.300 1.00 0.00 O ATOM 422 CB LYS S 28 3.140 -14.398 3.050 1.00 0.00 C ATOM 423 CG LYS S 28 3.762 -15.215 4.194 1.00 0.00 C ATOM 424 CD LYS S 28 4.039 -14.401 5.463 1.00 0.00 C ATOM 425 CE LYS S 28 5.252 -13.477 5.317 1.00 0.00 C ATOM 426 NZ LYS S 28 5.647 -12.866 6.587 1.00 0.00 N ATOM 0 H LYS S 28 2.133 -13.391 1.043 1.00 0.00 H new ATOM 0 HA LYS S 28 4.013 -15.401 1.343 1.00 0.00 H new ATOM 0 HB2 LYS S 28 3.744 -13.506 2.885 1.00 0.00 H new ATOM 0 HB3 LYS S 28 2.149 -14.061 3.355 1.00 0.00 H new ATOM 0 HG2 LYS S 28 3.094 -16.040 4.442 1.00 0.00 H new ATOM 0 HG3 LYS S 28 4.696 -15.655 3.846 1.00 0.00 H new ATOM 0 HD2 LYS S 28 3.160 -13.805 5.707 1.00 0.00 H new ATOM 0 HD3 LYS S 28 4.204 -15.082 6.298 1.00 0.00 H new ATOM 0 HE2 LYS S 28 6.091 -14.045 4.914 1.00 0.00 H new ATOM 0 HE3 LYS S 28 5.022 -12.693 4.596 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 6.670 -12.676 6.578 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 5.130 -11.973 6.718 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 5.422 -13.514 7.369 1.00 0.00 H new ATOM 440 N GLU S 29 0.977 -16.547 1.696 1.00 0.00 N ATOM 441 CA GLU S 29 0.283 -17.832 1.820 1.00 0.00 C ATOM 442 C GLU S 29 0.766 -18.831 0.748 1.00 0.00 C ATOM 443 O GLU S 29 0.890 -20.024 0.985 1.00 0.00 O ATOM 444 CB GLU S 29 -1.234 -17.622 1.783 1.00 0.00 C ATOM 445 CG GLU S 29 -1.671 -16.695 2.930 1.00 0.00 C ATOM 446 CD GLU S 29 -3.187 -16.583 3.085 1.00 0.00 C ATOM 447 OE1 GLU S 29 -3.751 -15.541 3.228 1.00 0.00 O ATOM 448 OE2 GLU S 29 -3.791 -17.788 3.078 1.00 0.00 O ATOM 0 H GLU S 29 0.402 -15.747 1.433 1.00 0.00 H new ATOM 0 HA GLU S 29 0.528 -18.273 2.786 1.00 0.00 H new ATOM 0 HB2 GLU S 29 -1.525 -17.190 0.826 1.00 0.00 H new ATOM 0 HB3 GLU S 29 -1.743 -18.582 1.868 1.00 0.00 H new ATOM 0 HG2 GLU S 29 -1.245 -17.062 3.864 1.00 0.00 H new ATOM 0 HG3 GLU S 29 -1.258 -15.701 2.760 1.00 0.00 H new ATOM 456 N ARG S 30 1.097 -18.257 -0.419 1.00 0.00 N ATOM 457 CA ARG S 30 1.757 -18.998 -1.486 1.00 0.00 C ATOM 458 C ARG S 30 3.278 -19.115 -1.210 1.00 0.00 C ATOM 459 O ARG S 30 4.090 -18.958 -2.112 1.00 0.00 O ATOM 460 CB ARG S 30 1.513 -18.253 -2.814 1.00 0.00 C ATOM 461 CG ARG S 30 0.131 -18.471 -3.450 1.00 0.00 C ATOM 462 CD ARG S 30 0.231 -19.364 -4.694 1.00 0.00 C ATOM 463 NE ARG S 30 -0.976 -19.253 -5.510 1.00 0.00 N ATOM 464 CZ ARG S 30 -0.984 -19.533 -6.835 1.00 0.00 C ATOM 465 NH1 ARG S 30 0.128 -19.945 -7.438 1.00 0.00 N ATOM 466 NH2 ARG S 30 -2.108 -19.392 -7.534 1.00 0.00 N ATOM 0 H ARG S 30 0.914 -17.278 -0.641 1.00 0.00 H new ATOM 0 HA ARG S 30 1.349 -20.007 -1.540 1.00 0.00 H new ATOM 0 HB2 ARG S 30 1.650 -17.185 -2.642 1.00 0.00 H new ATOM 0 HB3 ARG S 30 2.276 -18.562 -3.529 1.00 0.00 H new ATOM 0 HG2 ARG S 30 -0.540 -18.929 -2.723 1.00 0.00 H new ATOM 0 HG3 ARG S 30 -0.303 -17.509 -3.723 1.00 0.00 H new ATOM 0 HD2 ARG S 30 1.102 -19.078 -5.284 1.00 0.00 H new ATOM 0 HD3 ARG S 30 0.377 -20.401 -4.392 1.00 0.00 H new ATOM 0 HE ARG S 30 -1.844 -18.954 -5.066 1.00 0.00 H new ATOM 0 HH11 ARG S 30 0.989 -20.051 -6.902 1.00 0.00 H new ATOM 0 HH12 ARG S 30 0.119 -20.155 -8.436 1.00 0.00 H new ATOM 0 HH21 ARG S 30 -2.960 -19.074 -7.072 1.00 0.00 H new ATOM 0 HH22 ARG S 30 -2.118 -19.602 -8.532 1.00 0.00 H new ATOM 480 N TYR S 31 3.640 -19.455 0.053 1.00 0.00 N ATOM 481 CA TYR S 31 5.053 -19.724 0.357 1.00 0.00 C ATOM 482 C TYR S 31 5.486 -21.115 -0.153 1.00 0.00 C ATOM 483 O TYR S 31 6.617 -21.544 0.028 1.00 0.00 O ATOM 484 CB TYR S 31 5.375 -19.588 1.862 1.00 0.00 C ATOM 485 CG TYR S 31 6.584 -18.720 2.136 1.00 0.00 C ATOM 486 CD1 TYR S 31 7.756 -18.837 1.388 1.00 0.00 C ATOM 487 CD2 TYR S 31 6.536 -17.774 3.155 1.00 0.00 C ATOM 488 CE1 TYR S 31 8.843 -18.009 1.638 1.00 0.00 C ATOM 489 CE2 TYR S 31 7.621 -16.946 3.407 1.00 0.00 C ATOM 490 CZ TYR S 31 8.769 -17.053 2.641 1.00 0.00 C ATOM 491 OH TYR S 31 9.819 -16.192 2.872 1.00 0.00 O ATOM 0 H TYR S 31 2.999 -19.545 0.841 1.00 0.00 H new ATOM 0 HA TYR S 31 5.625 -18.961 -0.172 1.00 0.00 H new ATOM 0 HB2 TYR S 31 4.510 -19.168 2.376 1.00 0.00 H new ATOM 0 HB3 TYR S 31 5.545 -20.579 2.282 1.00 0.00 H new ATOM 0 HD1 TYR S 31 7.819 -19.579 0.606 1.00 0.00 H new ATOM 0 HD2 TYR S 31 5.644 -17.683 3.757 1.00 0.00 H new ATOM 0 HE1 TYR S 31 9.745 -18.109 1.052 1.00 0.00 H new ATOM 0 HE2 TYR S 31 7.570 -16.217 4.202 1.00 0.00 H new ATOM 0 HH TYR S 31 9.975 -15.645 2.074 1.00 0.00 H new ATOM 501 N ASN S 32 4.536 -21.779 -0.843 1.00 0.00 N ATOM 502 CA ASN S 32 4.915 -22.894 -1.704 1.00 0.00 C ATOM 503 C ASN S 32 5.783 -22.402 -2.894 1.00 0.00 C ATOM 504 O ASN S 32 6.403 -23.183 -3.603 1.00 0.00 O ATOM 505 CB ASN S 32 3.643 -23.612 -2.197 1.00 0.00 C ATOM 506 CG ASN S 32 2.943 -22.862 -3.344 1.00 0.00 C ATOM 507 OD1 ASN S 32 2.078 -22.021 -3.141 1.00 0.00 O ATOM 508 ND2 ASN S 32 3.382 -23.220 -4.558 1.00 0.00 N ATOM 0 H ASN S 32 3.539 -21.566 -0.818 1.00 0.00 H new ATOM 0 HA ASN S 32 5.519 -23.601 -1.135 1.00 0.00 H new ATOM 0 HB2 ASN S 32 3.904 -24.616 -2.531 1.00 0.00 H new ATOM 0 HB3 ASN S 32 2.948 -23.724 -1.365 1.00 0.00 H new ATOM 0 HD21 ASN S 32 2.990 -22.782 -5.392 1.00 0.00 H new ATOM 0 HD22 ASN S 32 4.108 -23.931 -4.649 1.00 0.00 H new ATOM 515 N MET S 33 5.723 -21.069 -3.076 1.00 0.00 N ATOM 516 CA MET S 33 6.463 -20.304 -4.058 1.00 0.00 C ATOM 517 C MET S 33 7.300 -19.274 -3.265 1.00 0.00 C ATOM 518 O MET S 33 7.139 -19.129 -2.059 1.00 0.00 O ATOM 519 CB MET S 33 5.434 -19.621 -4.988 1.00 0.00 C ATOM 520 CG MET S 33 5.438 -20.189 -6.411 1.00 0.00 C ATOM 521 SD MET S 33 4.546 -19.074 -7.514 1.00 0.00 S ATOM 522 CE MET S 33 3.651 -20.285 -8.496 1.00 0.00 C ATOM 0 H MET S 33 5.120 -20.479 -2.503 1.00 0.00 H new ATOM 0 HA MET S 33 7.127 -20.910 -4.674 1.00 0.00 H new ATOM 0 HB2 MET S 33 4.437 -19.733 -4.561 1.00 0.00 H new ATOM 0 HB3 MET S 33 5.644 -18.552 -5.029 1.00 0.00 H new ATOM 0 HG2 MET S 33 6.463 -20.317 -6.759 1.00 0.00 H new ATOM 0 HG3 MET S 33 4.973 -21.175 -6.421 1.00 0.00 H new ATOM 0 HE1 MET S 33 3.040 -19.772 -9.238 1.00 0.00 H new ATOM 0 HE2 MET S 33 4.361 -20.940 -9.001 1.00 0.00 H new ATOM 0 HE3 MET S 33 3.009 -20.878 -7.845 1.00 0.00 H new ATOM 532 N PRO S 34 8.217 -18.562 -3.973 1.00 0.00 N ATOM 533 CA PRO S 34 9.092 -17.594 -3.315 1.00 0.00 C ATOM 534 C PRO S 34 8.352 -16.280 -2.993 1.00 0.00 C ATOM 535 O PRO S 34 7.774 -15.644 -3.864 1.00 0.00 O ATOM 536 CB PRO S 34 10.202 -17.356 -4.346 1.00 0.00 C ATOM 537 CG PRO S 34 9.554 -17.647 -5.703 1.00 0.00 C ATOM 538 CD PRO S 34 8.468 -18.686 -5.410 1.00 0.00 C ATOM 0 HA PRO S 34 9.464 -17.956 -2.357 1.00 0.00 H new ATOM 0 HB2 PRO S 34 10.572 -16.332 -4.297 1.00 0.00 H new ATOM 0 HB3 PRO S 34 11.054 -18.012 -4.167 1.00 0.00 H new ATOM 0 HG2 PRO S 34 9.128 -16.743 -6.139 1.00 0.00 H new ATOM 0 HG3 PRO S 34 10.285 -18.030 -6.415 1.00 0.00 H new ATOM 0 HD2 PRO S 34 7.565 -18.490 -5.989 1.00 0.00 H new ATOM 0 HD3 PRO S 34 8.801 -19.691 -5.669 1.00 0.00 H new ATOM 546 N VAL S 35 8.417 -15.908 -1.700 1.00 0.00 N ATOM 547 CA VAL S 35 7.868 -14.635 -1.242 1.00 0.00 C ATOM 548 C VAL S 35 8.846 -14.099 -0.187 1.00 0.00 C ATOM 549 O VAL S 35 9.371 -14.863 0.615 1.00 0.00 O ATOM 550 CB VAL S 35 6.428 -14.799 -0.681 1.00 0.00 C ATOM 551 CG1 VAL S 35 5.482 -13.787 -1.337 1.00 0.00 C ATOM 552 CG2 VAL S 35 5.868 -16.227 -0.825 1.00 0.00 C ATOM 0 H VAL S 35 8.843 -16.473 -0.965 1.00 0.00 H new ATOM 0 HA VAL S 35 7.771 -13.929 -2.067 1.00 0.00 H new ATOM 0 HB VAL S 35 6.494 -14.604 0.389 1.00 0.00 H new ATOM 0 HG11 VAL S 35 4.477 -13.914 -0.934 1.00 0.00 H new ATOM 0 HG12 VAL S 35 5.831 -12.775 -1.130 1.00 0.00 H new ATOM 0 HG13 VAL S 35 5.464 -13.951 -2.414 1.00 0.00 H new ATOM 0 HG21 VAL S 35 4.860 -16.266 -0.412 1.00 0.00 H new ATOM 0 HG22 VAL S 35 5.839 -16.502 -1.879 1.00 0.00 H new ATOM 0 HG23 VAL S 35 6.508 -16.925 -0.286 1.00 0.00 H new ATOM 562 N ILE S 36 9.091 -12.771 -0.236 1.00 0.00 N ATOM 563 CA ILE S 36 10.072 -12.167 0.669 1.00 0.00 C ATOM 564 C ILE S 36 9.420 -11.002 1.438 1.00 0.00 C ATOM 565 O ILE S 36 9.341 -9.872 0.971 1.00 0.00 O ATOM 566 CB ILE S 36 11.329 -11.701 -0.099 1.00 0.00 C ATOM 567 CG1 ILE S 36 11.841 -12.785 -1.069 1.00 0.00 C ATOM 568 CG2 ILE S 36 12.442 -11.279 0.880 1.00 0.00 C ATOM 569 CD1 ILE S 36 13.222 -12.479 -1.664 1.00 0.00 C ATOM 0 H ILE S 36 8.634 -12.120 -0.875 1.00 0.00 H new ATOM 0 HA ILE S 36 10.398 -12.920 1.387 1.00 0.00 H new ATOM 0 HB ILE S 36 11.044 -10.835 -0.696 1.00 0.00 H new ATOM 0 HG12 ILE S 36 11.885 -13.739 -0.543 1.00 0.00 H new ATOM 0 HG13 ILE S 36 11.123 -12.902 -1.881 1.00 0.00 H new ATOM 0 HG21 ILE S 36 13.318 -10.955 0.318 1.00 0.00 H new ATOM 0 HG22 ILE S 36 12.087 -10.458 1.503 1.00 0.00 H new ATOM 0 HG23 ILE S 36 12.710 -12.125 1.513 1.00 0.00 H new ATOM 0 HD11 ILE S 36 13.516 -13.286 -2.336 1.00 0.00 H new ATOM 0 HD12 ILE S 36 13.180 -11.542 -2.219 1.00 0.00 H new ATOM 0 HD13 ILE S 36 13.953 -12.392 -0.860 1.00 0.00 H new ATOM 581 N ALA S 37 9.022 -11.339 2.680 1.00 0.00 N ATOM 582 CA ALA S 37 8.449 -10.338 3.582 1.00 0.00 C ATOM 583 C ALA S 37 9.471 -9.253 3.990 1.00 0.00 C ATOM 584 O ALA S 37 9.117 -8.180 4.458 1.00 0.00 O ATOM 585 CB ALA S 37 7.909 -11.047 4.826 1.00 0.00 C ATOM 0 H ALA S 37 9.087 -12.279 3.070 1.00 0.00 H new ATOM 0 HA ALA S 37 7.645 -9.827 3.052 1.00 0.00 H new ATOM 0 HB1 ALA S 37 7.479 -10.312 5.506 1.00 0.00 H new ATOM 0 HB2 ALA S 37 7.141 -11.762 4.532 1.00 0.00 H new ATOM 0 HB3 ALA S 37 8.722 -11.573 5.327 1.00 0.00 H new ATOM 591 N GLU S 38 10.752 -9.591 3.765 1.00 0.00 N ATOM 592 CA GLU S 38 11.815 -8.607 3.916 1.00 0.00 C ATOM 593 C GLU S 38 11.786 -7.589 2.757 1.00 0.00 C ATOM 594 O GLU S 38 12.056 -6.414 2.953 1.00 0.00 O ATOM 595 CB GLU S 38 13.170 -9.343 4.042 1.00 0.00 C ATOM 596 CG GLU S 38 14.349 -8.720 3.266 1.00 0.00 C ATOM 597 CD GLU S 38 15.652 -9.472 3.545 1.00 0.00 C ATOM 598 OE1 GLU S 38 15.728 -10.477 4.178 1.00 0.00 O ATOM 599 OE2 GLU S 38 16.707 -8.858 2.979 1.00 0.00 O ATOM 0 H GLU S 38 11.064 -10.521 3.484 1.00 0.00 H new ATOM 0 HA GLU S 38 11.665 -8.028 4.827 1.00 0.00 H new ATOM 0 HB2 GLU S 38 13.439 -9.390 5.097 1.00 0.00 H new ATOM 0 HB3 GLU S 38 13.037 -10.370 3.700 1.00 0.00 H new ATOM 0 HG2 GLU S 38 14.136 -8.740 2.197 1.00 0.00 H new ATOM 0 HG3 GLU S 38 14.462 -7.673 3.549 1.00 0.00 H new ATOM 607 N ALA S 39 11.495 -8.093 1.540 1.00 0.00 N ATOM 608 CA ALA S 39 11.767 -7.296 0.345 1.00 0.00 C ATOM 609 C ALA S 39 10.868 -6.060 0.296 1.00 0.00 C ATOM 610 O ALA S 39 11.296 -4.953 0.011 1.00 0.00 O ATOM 611 CB ALA S 39 11.587 -8.139 -0.920 1.00 0.00 C ATOM 0 H ALA S 39 11.088 -9.012 1.369 1.00 0.00 H new ATOM 0 HA ALA S 39 12.803 -6.962 0.393 1.00 0.00 H new ATOM 0 HB1 ALA S 39 11.794 -7.527 -1.798 1.00 0.00 H new ATOM 0 HB2 ALA S 39 12.276 -8.983 -0.896 1.00 0.00 H new ATOM 0 HB3 ALA S 39 10.562 -8.508 -0.969 1.00 0.00 H new ATOM 617 N VAL S 40 9.603 -6.311 0.643 1.00 0.00 N ATOM 618 CA VAL S 40 8.688 -5.193 0.828 1.00 0.00 C ATOM 619 C VAL S 40 9.231 -4.185 1.859 1.00 0.00 C ATOM 620 O VAL S 40 9.348 -3.000 1.594 1.00 0.00 O ATOM 621 CB VAL S 40 7.305 -5.709 1.262 1.00 0.00 C ATOM 622 CG1 VAL S 40 6.358 -5.761 0.064 1.00 0.00 C ATOM 623 CG2 VAL S 40 7.390 -7.049 2.014 1.00 0.00 C ATOM 0 H VAL S 40 9.206 -7.238 0.795 1.00 0.00 H new ATOM 0 HA VAL S 40 8.593 -4.674 -0.126 1.00 0.00 H new ATOM 0 HB VAL S 40 6.890 -5.001 1.980 1.00 0.00 H new ATOM 0 HG11 VAL S 40 5.383 -6.128 0.386 1.00 0.00 H new ATOM 0 HG12 VAL S 40 6.248 -4.762 -0.357 1.00 0.00 H new ATOM 0 HG13 VAL S 40 6.766 -6.431 -0.693 1.00 0.00 H new ATOM 0 HG21 VAL S 40 6.388 -7.371 2.299 1.00 0.00 H new ATOM 0 HG22 VAL S 40 7.842 -7.801 1.368 1.00 0.00 H new ATOM 0 HG23 VAL S 40 8.000 -6.926 2.909 1.00 0.00 H new ATOM 633 N GLU S 41 9.551 -4.725 3.047 1.00 0.00 N ATOM 634 CA GLU S 41 9.974 -3.872 4.150 1.00 0.00 C ATOM 635 C GLU S 41 11.239 -3.052 3.812 1.00 0.00 C ATOM 636 O GLU S 41 11.403 -1.937 4.288 1.00 0.00 O ATOM 637 CB GLU S 41 10.142 -4.750 5.405 1.00 0.00 C ATOM 638 CG GLU S 41 11.106 -4.183 6.463 1.00 0.00 C ATOM 639 CD GLU S 41 10.851 -4.803 7.836 1.00 0.00 C ATOM 640 OE1 GLU S 41 10.446 -4.181 8.773 1.00 0.00 O ATOM 641 OE2 GLU S 41 11.109 -6.124 7.854 1.00 0.00 O ATOM 0 H GLU S 41 9.524 -5.723 3.257 1.00 0.00 H new ATOM 0 HA GLU S 41 9.208 -3.121 4.344 1.00 0.00 H new ATOM 0 HB2 GLU S 41 9.164 -4.894 5.864 1.00 0.00 H new ATOM 0 HB3 GLU S 41 10.498 -5.734 5.099 1.00 0.00 H new ATOM 0 HG2 GLU S 41 12.135 -4.375 6.160 1.00 0.00 H new ATOM 0 HG3 GLU S 41 10.988 -3.101 6.523 1.00 0.00 H new ATOM 649 N ARG S 42 12.116 -3.665 2.997 1.00 0.00 N ATOM 650 CA ARG S 42 13.377 -3.016 2.653 1.00 0.00 C ATOM 651 C ARG S 42 13.168 -2.013 1.499 1.00 0.00 C ATOM 652 O ARG S 42 13.883 -1.031 1.367 1.00 0.00 O ATOM 653 CB ARG S 42 14.446 -4.089 2.339 1.00 0.00 C ATOM 654 CG ARG S 42 14.477 -4.549 0.874 1.00 0.00 C ATOM 655 CD ARG S 42 15.351 -5.781 0.604 1.00 0.00 C ATOM 656 NE ARG S 42 15.096 -6.294 -0.743 1.00 0.00 N ATOM 657 CZ ARG S 42 15.460 -5.642 -1.872 1.00 0.00 C ATOM 658 NH1 ARG S 42 16.183 -4.528 -1.798 1.00 0.00 N ATOM 659 NH2 ARG S 42 15.088 -6.121 -3.057 1.00 0.00 N ATOM 0 H ARG S 42 11.974 -4.584 2.578 1.00 0.00 H new ATOM 0 HA ARG S 42 13.743 -2.437 3.501 1.00 0.00 H new ATOM 0 HB2 ARG S 42 15.427 -3.694 2.603 1.00 0.00 H new ATOM 0 HB3 ARG S 42 14.269 -4.956 2.975 1.00 0.00 H new ATOM 0 HG2 ARG S 42 13.458 -4.767 0.555 1.00 0.00 H new ATOM 0 HG3 ARG S 42 14.835 -3.725 0.257 1.00 0.00 H new ATOM 0 HD2 ARG S 42 16.404 -5.519 0.708 1.00 0.00 H new ATOM 0 HD3 ARG S 42 15.140 -6.555 1.342 1.00 0.00 H new ATOM 0 HE ARG S 42 14.619 -7.191 -0.836 1.00 0.00 H new ATOM 0 HH11 ARG S 42 16.465 -4.162 -0.888 1.00 0.00 H new ATOM 0 HH12 ARG S 42 16.456 -4.039 -2.651 1.00 0.00 H new ATOM 0 HH21 ARG S 42 14.532 -6.974 -3.110 1.00 0.00 H new ATOM 0 HH22 ARG S 42 15.359 -5.635 -3.912 1.00 0.00 H new ATOM 673 N GLU S 43 12.164 -2.347 0.662 1.00 0.00 N ATOM 674 CA GLU S 43 11.882 -1.556 -0.528 1.00 0.00 C ATOM 675 C GLU S 43 11.146 -0.268 -0.154 1.00 0.00 C ATOM 676 O GLU S 43 11.453 0.816 -0.633 1.00 0.00 O ATOM 677 CB GLU S 43 11.051 -2.402 -1.508 1.00 0.00 C ATOM 678 CG GLU S 43 10.585 -1.621 -2.750 1.00 0.00 C ATOM 679 CD GLU S 43 10.215 -2.572 -3.889 1.00 0.00 C ATOM 680 OE1 GLU S 43 9.101 -2.865 -4.191 1.00 0.00 O ATOM 681 OE2 GLU S 43 11.316 -3.047 -4.507 1.00 0.00 O ATOM 0 H GLU S 43 11.549 -3.150 0.795 1.00 0.00 H new ATOM 0 HA GLU S 43 12.818 -1.272 -1.008 1.00 0.00 H new ATOM 0 HB2 GLU S 43 11.643 -3.259 -1.829 1.00 0.00 H new ATOM 0 HB3 GLU S 43 10.178 -2.795 -0.987 1.00 0.00 H new ATOM 0 HG2 GLU S 43 9.725 -1.003 -2.494 1.00 0.00 H new ATOM 0 HG3 GLU S 43 11.376 -0.946 -3.077 1.00 0.00 H new ATOM 689 N GLN S 44 10.129 -0.463 0.700 1.00 0.00 N ATOM 690 CA GLN S 44 9.271 0.655 1.039 1.00 0.00 C ATOM 691 C GLN S 44 9.993 1.547 2.057 1.00 0.00 C ATOM 692 O GLN S 44 10.406 1.090 3.115 1.00 0.00 O ATOM 693 CB GLN S 44 7.929 0.151 1.590 1.00 0.00 C ATOM 694 CG GLN S 44 7.186 -0.782 0.619 1.00 0.00 C ATOM 695 CD GLN S 44 7.063 -0.179 -0.783 1.00 0.00 C ATOM 696 OE1 GLN S 44 6.993 1.028 -0.954 1.00 0.00 O ATOM 697 NE2 GLN S 44 7.061 -1.078 -1.771 1.00 0.00 N ATOM 0 H GLN S 44 9.896 -1.350 1.146 1.00 0.00 H new ATOM 0 HA GLN S 44 9.057 1.242 0.146 1.00 0.00 H new ATOM 0 HB2 GLN S 44 8.104 -0.376 2.528 1.00 0.00 H new ATOM 0 HB3 GLN S 44 7.294 1.007 1.819 1.00 0.00 H new ATOM 0 HG2 GLN S 44 7.713 -1.734 0.558 1.00 0.00 H new ATOM 0 HG3 GLN S 44 6.191 -0.993 1.010 1.00 0.00 H new ATOM 0 HE21 GLN S 44 7.122 -2.073 -1.555 1.00 0.00 H new ATOM 0 HE22 GLN S 44 6.998 -0.769 -2.741 1.00 0.00 H new ATOM 706 N PRO S 45 10.146 2.850 1.715 1.00 0.00 N ATOM 707 CA PRO S 45 10.878 3.748 2.583 1.00 0.00 C ATOM 708 C PRO S 45 10.095 3.967 3.884 1.00 0.00 C ATOM 709 O PRO S 45 8.891 4.195 3.887 1.00 0.00 O ATOM 710 CB PRO S 45 11.019 5.038 1.767 1.00 0.00 C ATOM 711 CG PRO S 45 9.893 4.996 0.734 1.00 0.00 C ATOM 712 CD PRO S 45 9.601 3.508 0.525 1.00 0.00 C ATOM 0 HA PRO S 45 11.853 3.364 2.883 1.00 0.00 H new ATOM 0 HB2 PRO S 45 10.933 5.917 2.406 1.00 0.00 H new ATOM 0 HB3 PRO S 45 11.994 5.091 1.282 1.00 0.00 H new ATOM 0 HG2 PRO S 45 9.010 5.525 1.092 1.00 0.00 H new ATOM 0 HG3 PRO S 45 10.195 5.474 -0.198 1.00 0.00 H new ATOM 0 HD2 PRO S 45 8.531 3.325 0.426 1.00 0.00 H new ATOM 0 HD3 PRO S 45 10.073 3.136 -0.384 1.00 0.00 H new ATOM 720 N GLU S 46 10.863 3.931 4.992 1.00 0.00 N ATOM 721 CA GLU S 46 10.300 4.183 6.320 1.00 0.00 C ATOM 722 C GLU S 46 9.438 5.469 6.371 1.00 0.00 C ATOM 723 O GLU S 46 8.516 5.601 7.162 1.00 0.00 O ATOM 724 CB GLU S 46 11.448 4.246 7.343 1.00 0.00 C ATOM 725 CG GLU S 46 12.111 2.877 7.600 1.00 0.00 C ATOM 726 CD GLU S 46 11.212 1.952 8.431 1.00 0.00 C ATOM 727 OE1 GLU S 46 10.763 0.911 8.049 1.00 0.00 O ATOM 728 OE2 GLU S 46 10.980 2.471 9.654 1.00 0.00 O ATOM 0 H GLU S 46 11.863 3.732 4.987 1.00 0.00 H new ATOM 0 HA GLU S 46 9.626 3.362 6.566 1.00 0.00 H new ATOM 0 HB2 GLU S 46 12.204 4.947 6.988 1.00 0.00 H new ATOM 0 HB3 GLU S 46 11.065 4.639 8.285 1.00 0.00 H new ATOM 0 HG2 GLU S 46 12.340 2.400 6.647 1.00 0.00 H new ATOM 0 HG3 GLU S 46 13.058 3.024 8.119 1.00 0.00 H new ATOM 736 N HIS S 47 9.791 6.387 5.449 1.00 0.00 N ATOM 737 CA HIS S 47 9.149 7.691 5.309 1.00 0.00 C ATOM 738 C HIS S 47 7.611 7.584 5.142 1.00 0.00 C ATOM 739 O HIS S 47 6.889 8.516 5.465 1.00 0.00 O ATOM 740 CB HIS S 47 9.742 8.474 4.110 1.00 0.00 C ATOM 741 CG HIS S 47 11.228 8.220 3.880 1.00 0.00 C ATOM 742 ND1 HIS S 47 12.106 7.729 4.794 1.00 0.00 N ATOM 743 CD2 HIS S 47 11.928 8.403 2.670 1.00 0.00 C ATOM 744 CE1 HIS S 47 13.289 7.612 4.156 1.00 0.00 C ATOM 745 NE2 HIS S 47 13.210 8.013 2.871 1.00 0.00 N ATOM 0 H HIS S 47 10.541 6.232 4.776 1.00 0.00 H new ATOM 0 HA HIS S 47 9.349 8.230 6.235 1.00 0.00 H new ATOM 0 HB2 HIS S 47 9.194 8.206 3.207 1.00 0.00 H new ATOM 0 HB3 HIS S 47 9.587 9.541 4.273 1.00 0.00 H new ATOM 0 HD2 HIS S 47 11.516 8.786 1.748 1.00 0.00 H new ATOM 0 HE1 HIS S 47 14.192 7.241 4.619 1.00 0.00 H new ATOM 0 HE2 HIS S 47 13.966 8.021 2.186 1.00 0.00 H new ATOM 754 N LEU S 48 7.159 6.423 4.611 1.00 0.00 N ATOM 755 CA LEU S 48 5.732 6.201 4.359 1.00 0.00 C ATOM 756 C LEU S 48 5.222 4.931 5.059 1.00 0.00 C ATOM 757 O LEU S 48 4.245 4.321 4.636 1.00 0.00 O ATOM 758 CB LEU S 48 5.459 6.177 2.842 1.00 0.00 C ATOM 759 CG LEU S 48 6.250 5.138 2.017 1.00 0.00 C ATOM 760 CD1 LEU S 48 5.763 3.694 2.211 1.00 0.00 C ATOM 761 CD2 LEU S 48 6.208 5.508 0.528 1.00 0.00 C ATOM 0 H LEU S 48 7.760 5.640 4.355 1.00 0.00 H new ATOM 0 HA LEU S 48 5.173 7.032 4.789 1.00 0.00 H new ATOM 0 HB2 LEU S 48 4.395 5.996 2.689 1.00 0.00 H new ATOM 0 HB3 LEU S 48 5.674 7.167 2.441 1.00 0.00 H new ATOM 0 HG LEU S 48 7.275 5.169 2.388 1.00 0.00 H new ATOM 0 HD11 LEU S 48 6.366 3.022 1.600 1.00 0.00 H new ATOM 0 HD12 LEU S 48 5.859 3.415 3.260 1.00 0.00 H new ATOM 0 HD13 LEU S 48 4.718 3.619 1.910 1.00 0.00 H new ATOM 0 HD21 LEU S 48 6.768 4.770 -0.046 1.00 0.00 H new ATOM 0 HD22 LEU S 48 5.173 5.524 0.186 1.00 0.00 H new ATOM 0 HD23 LEU S 48 6.653 6.493 0.385 1.00 0.00 H new ATOM 773 N ARG S 49 5.911 4.563 6.159 1.00 0.00 N ATOM 774 CA ARG S 49 5.585 3.324 6.873 1.00 0.00 C ATOM 775 C ARG S 49 4.084 3.166 7.168 1.00 0.00 C ATOM 776 O ARG S 49 3.510 2.094 7.019 1.00 0.00 O ATOM 777 CB ARG S 49 6.398 3.254 8.178 1.00 0.00 C ATOM 778 CG ARG S 49 7.535 2.244 8.073 1.00 0.00 C ATOM 779 CD ARG S 49 7.087 0.801 8.301 1.00 0.00 C ATOM 780 NE ARG S 49 8.266 -0.019 8.085 1.00 0.00 N ATOM 781 CZ ARG S 49 8.596 -1.138 8.750 1.00 0.00 C ATOM 782 NH1 ARG S 49 7.771 -1.681 9.638 1.00 0.00 N ATOM 783 NH2 ARG S 49 9.783 -1.672 8.504 1.00 0.00 N ATOM 0 H ARG S 49 6.681 5.098 6.561 1.00 0.00 H new ATOM 0 HA ARG S 49 5.853 2.496 6.216 1.00 0.00 H new ATOM 0 HB2 ARG S 49 6.805 4.239 8.408 1.00 0.00 H new ATOM 0 HB3 ARG S 49 5.741 2.980 9.003 1.00 0.00 H new ATOM 0 HG2 ARG S 49 7.992 2.323 7.087 1.00 0.00 H new ATOM 0 HG3 ARG S 49 8.305 2.497 8.802 1.00 0.00 H new ATOM 0 HD2 ARG S 49 6.698 0.667 9.310 1.00 0.00 H new ATOM 0 HD3 ARG S 49 6.288 0.526 7.612 1.00 0.00 H new ATOM 0 HE ARG S 49 8.909 0.286 7.354 1.00 0.00 H new ATOM 0 HH11 ARG S 49 6.867 -1.248 9.826 1.00 0.00 H new ATOM 0 HH12 ARG S 49 8.041 -2.531 10.132 1.00 0.00 H new ATOM 0 HH21 ARG S 49 10.410 -1.233 7.829 1.00 0.00 H new ATOM 0 HH22 ARG S 49 10.070 -2.522 8.989 1.00 0.00 H new ATOM 797 N SER S 50 3.495 4.307 7.572 1.00 0.00 N ATOM 798 CA SER S 50 2.066 4.352 7.865 1.00 0.00 C ATOM 799 C SER S 50 1.233 3.846 6.669 1.00 0.00 C ATOM 800 O SER S 50 0.321 3.044 6.818 1.00 0.00 O ATOM 801 CB SER S 50 1.678 5.796 8.237 1.00 0.00 C ATOM 802 OG SER S 50 0.292 5.969 8.470 1.00 0.00 O ATOM 0 H SER S 50 3.985 5.193 7.699 1.00 0.00 H new ATOM 0 HA SER S 50 1.852 3.691 8.705 1.00 0.00 H new ATOM 0 HB2 SER S 50 2.228 6.092 9.130 1.00 0.00 H new ATOM 0 HB3 SER S 50 1.989 6.465 7.435 1.00 0.00 H new ATOM 0 HG SER S 50 0.114 6.904 8.702 1.00 0.00 H new ATOM 808 N TRP S 51 1.615 4.345 5.476 1.00 0.00 N ATOM 809 CA TRP S 51 0.878 4.007 4.266 1.00 0.00 C ATOM 810 C TRP S 51 0.976 2.501 3.987 1.00 0.00 C ATOM 811 O TRP S 51 -0.024 1.815 3.806 1.00 0.00 O ATOM 812 CB TRP S 51 1.420 4.831 3.085 1.00 0.00 C ATOM 813 CG TRP S 51 0.720 4.440 1.800 1.00 0.00 C ATOM 814 CD1 TRP S 51 1.315 3.804 0.706 1.00 0.00 C ATOM 815 CD2 TRP S 51 -0.676 4.605 1.467 1.00 0.00 C ATOM 816 NE1 TRP S 51 0.385 3.588 -0.256 1.00 0.00 N ATOM 817 CE2 TRP S 51 -0.848 4.086 0.159 1.00 0.00 C ATOM 818 CE3 TRP S 51 -1.735 5.172 2.134 1.00 0.00 C ATOM 819 CZ2 TRP S 51 -2.086 4.090 -0.433 1.00 0.00 C ATOM 820 CZ3 TRP S 51 -2.995 5.182 1.529 1.00 0.00 C ATOM 821 CH2 TRP S 51 -3.166 4.659 0.244 1.00 0.00 C ATOM 0 H TRP S 51 2.411 4.967 5.337 1.00 0.00 H new ATOM 0 HA TRP S 51 -0.176 4.251 4.402 1.00 0.00 H new ATOM 0 HB2 TRP S 51 1.273 5.894 3.277 1.00 0.00 H new ATOM 0 HB3 TRP S 51 2.493 4.671 2.985 1.00 0.00 H new ATOM 0 HD1 TRP S 51 2.357 3.527 0.638 1.00 0.00 H new ATOM 0 HE1 TRP S 51 0.561 3.130 -1.150 1.00 0.00 H new ATOM 0 HE3 TRP S 51 -1.596 5.605 3.114 1.00 0.00 H new ATOM 0 HZ2 TRP S 51 -2.223 3.657 -1.413 1.00 0.00 H new ATOM 0 HZ3 TRP S 51 -3.841 5.596 2.057 1.00 0.00 H new ATOM 0 HH2 TRP S 51 -4.137 4.695 -0.227 1.00 0.00 H new ATOM 832 N PHE S 52 2.242 2.033 3.981 1.00 0.00 N ATOM 833 CA PHE S 52 2.484 0.618 3.702 1.00 0.00 C ATOM 834 C PHE S 52 1.685 -0.279 4.667 1.00 0.00 C ATOM 835 O PHE S 52 1.040 -1.245 4.275 1.00 0.00 O ATOM 836 CB PHE S 52 3.989 0.315 3.799 1.00 0.00 C ATOM 837 CG PHE S 52 4.279 -1.153 3.610 1.00 0.00 C ATOM 838 CD1 PHE S 52 4.136 -1.741 2.359 1.00 0.00 C ATOM 839 CD2 PHE S 52 4.685 -1.944 4.682 1.00 0.00 C ATOM 840 CE1 PHE S 52 4.400 -3.090 2.175 1.00 0.00 C ATOM 841 CE2 PHE S 52 4.938 -3.299 4.503 1.00 0.00 C ATOM 842 CZ PHE S 52 4.788 -3.874 3.250 1.00 0.00 C ATOM 0 H PHE S 52 3.075 2.594 4.159 1.00 0.00 H new ATOM 0 HA PHE S 52 2.145 0.401 2.689 1.00 0.00 H new ATOM 0 HB2 PHE S 52 4.525 0.891 3.045 1.00 0.00 H new ATOM 0 HB3 PHE S 52 4.363 0.637 4.771 1.00 0.00 H new ATOM 0 HD1 PHE S 52 3.816 -1.141 1.520 1.00 0.00 H new ATOM 0 HD2 PHE S 52 4.804 -1.501 5.660 1.00 0.00 H new ATOM 0 HE1 PHE S 52 4.303 -3.530 1.193 1.00 0.00 H new ATOM 0 HE2 PHE S 52 5.252 -3.905 5.340 1.00 0.00 H new ATOM 0 HZ PHE S 52 4.973 -4.929 3.112 1.00 0.00 H new ATOM 852 N ARG S 53 1.770 0.107 5.954 1.00 0.00 N ATOM 853 CA ARG S 53 1.142 -0.702 6.986 1.00 0.00 C ATOM 854 C ARG S 53 -0.388 -0.708 6.825 1.00 0.00 C ATOM 855 O ARG S 53 -1.019 -1.757 6.828 1.00 0.00 O ATOM 856 CB ARG S 53 1.565 -0.201 8.376 1.00 0.00 C ATOM 857 CG ARG S 53 1.237 -1.182 9.519 1.00 0.00 C ATOM 858 CD ARG S 53 2.346 -2.212 9.784 1.00 0.00 C ATOM 859 NE ARG S 53 2.487 -3.134 8.661 1.00 0.00 N ATOM 860 CZ ARG S 53 3.554 -3.952 8.523 1.00 0.00 C ATOM 861 NH1 ARG S 53 4.488 -3.992 9.470 1.00 0.00 N ATOM 862 NH2 ARG S 53 3.663 -4.716 7.440 1.00 0.00 N ATOM 0 H ARG S 53 2.251 0.944 6.285 1.00 0.00 H new ATOM 0 HA ARG S 53 1.479 -1.733 6.880 1.00 0.00 H new ATOM 0 HB2 ARG S 53 2.638 -0.009 8.371 1.00 0.00 H new ATOM 0 HB3 ARG S 53 1.072 0.751 8.574 1.00 0.00 H new ATOM 0 HG2 ARG S 53 1.054 -0.615 10.432 1.00 0.00 H new ATOM 0 HG3 ARG S 53 0.313 -1.709 9.280 1.00 0.00 H new ATOM 0 HD2 ARG S 53 3.291 -1.697 9.956 1.00 0.00 H new ATOM 0 HD3 ARG S 53 2.118 -2.771 10.691 1.00 0.00 H new ATOM 0 HE ARG S 53 1.753 -3.162 7.954 1.00 0.00 H new ATOM 0 HH11 ARG S 53 4.398 -3.405 10.300 1.00 0.00 H new ATOM 0 HH12 ARG S 53 5.293 -4.609 9.366 1.00 0.00 H new ATOM 0 HH21 ARG S 53 2.943 -4.683 6.718 1.00 0.00 H new ATOM 0 HH22 ARG S 53 4.466 -5.335 7.331 1.00 0.00 H new ATOM 876 N GLU S 54 -0.929 0.515 6.660 1.00 0.00 N ATOM 877 CA GLU S 54 -2.370 0.705 6.512 1.00 0.00 C ATOM 878 C GLU S 54 -2.905 -0.166 5.361 1.00 0.00 C ATOM 879 O GLU S 54 -3.858 -0.929 5.480 1.00 0.00 O ATOM 880 CB GLU S 54 -2.663 2.191 6.246 1.00 0.00 C ATOM 881 CG GLU S 54 -4.167 2.515 6.279 1.00 0.00 C ATOM 882 CD GLU S 54 -4.437 3.927 5.755 1.00 0.00 C ATOM 883 OE1 GLU S 54 -4.873 4.825 6.403 1.00 0.00 O ATOM 884 OE2 GLU S 54 -4.148 4.033 4.443 1.00 0.00 O ATOM 0 H GLU S 54 -0.385 1.378 6.627 1.00 0.00 H new ATOM 0 HA GLU S 54 -2.872 0.402 7.431 1.00 0.00 H new ATOM 0 HB2 GLU S 54 -2.148 2.798 6.991 1.00 0.00 H new ATOM 0 HB3 GLU S 54 -2.257 2.469 5.273 1.00 0.00 H new ATOM 0 HG2 GLU S 54 -4.712 1.789 5.675 1.00 0.00 H new ATOM 0 HG3 GLU S 54 -4.539 2.425 7.299 1.00 0.00 H new ATOM 892 N ARG S 55 -2.195 -0.004 4.234 1.00 0.00 N ATOM 893 CA ARG S 55 -2.549 -0.745 3.040 1.00 0.00 C ATOM 894 C ARG S 55 -2.431 -2.250 3.260 1.00 0.00 C ATOM 895 O ARG S 55 -3.258 -3.007 2.777 1.00 0.00 O ATOM 896 CB ARG S 55 -1.677 -0.268 1.874 1.00 0.00 C ATOM 897 CG ARG S 55 -2.239 1.030 1.292 1.00 0.00 C ATOM 898 CD ARG S 55 -3.489 0.778 0.431 1.00 0.00 C ATOM 899 NE ARG S 55 -4.610 1.566 0.932 1.00 0.00 N ATOM 900 CZ ARG S 55 -5.907 1.198 0.802 1.00 0.00 C ATOM 901 NH1 ARG S 55 -6.234 0.061 0.194 1.00 0.00 N ATOM 902 NH2 ARG S 55 -6.861 1.987 1.288 1.00 0.00 N ATOM 0 H ARG S 55 -1.394 0.620 4.136 1.00 0.00 H new ATOM 0 HA ARG S 55 -3.594 -0.553 2.797 1.00 0.00 H new ATOM 0 HB2 ARG S 55 -0.654 -0.109 2.216 1.00 0.00 H new ATOM 0 HB3 ARG S 55 -1.639 -1.035 1.101 1.00 0.00 H new ATOM 0 HG2 ARG S 55 -2.489 1.714 2.103 1.00 0.00 H new ATOM 0 HG3 ARG S 55 -1.474 1.518 0.688 1.00 0.00 H new ATOM 0 HD2 ARG S 55 -3.284 1.041 -0.607 1.00 0.00 H new ATOM 0 HD3 ARG S 55 -3.743 -0.282 0.447 1.00 0.00 H new ATOM 0 HE ARG S 55 -4.405 2.445 1.408 1.00 0.00 H new ATOM 0 HH11 ARG S 55 -5.504 -0.545 -0.181 1.00 0.00 H new ATOM 0 HH12 ARG S 55 -7.215 -0.205 0.103 1.00 0.00 H new ATOM 0 HH21 ARG S 55 -6.613 2.860 1.753 1.00 0.00 H new ATOM 0 HH22 ARG S 55 -7.841 1.719 1.195 1.00 0.00 H new ATOM 916 N LEU S 56 -1.382 -2.658 3.995 1.00 0.00 N ATOM 917 CA LEU S 56 -1.204 -4.070 4.332 1.00 0.00 C ATOM 918 C LEU S 56 -2.496 -4.670 4.922 1.00 0.00 C ATOM 919 O LEU S 56 -2.937 -5.725 4.478 1.00 0.00 O ATOM 920 CB LEU S 56 0.076 -4.238 5.181 1.00 0.00 C ATOM 921 CG LEU S 56 0.180 -5.434 6.153 1.00 0.00 C ATOM 922 CD1 LEU S 56 -0.617 -5.232 7.453 1.00 0.00 C ATOM 923 CD2 LEU S 56 -0.105 -6.794 5.501 1.00 0.00 C ATOM 0 H LEU S 56 -0.659 -2.038 4.359 1.00 0.00 H new ATOM 0 HA LEU S 56 -1.036 -4.667 3.436 1.00 0.00 H new ATOM 0 HB2 LEU S 56 0.920 -4.298 4.494 1.00 0.00 H new ATOM 0 HB3 LEU S 56 0.205 -3.327 5.766 1.00 0.00 H new ATOM 0 HG LEU S 56 1.232 -5.461 6.438 1.00 0.00 H new ATOM 0 HD11 LEU S 56 -0.501 -6.108 8.091 1.00 0.00 H new ATOM 0 HD12 LEU S 56 -0.244 -4.351 7.975 1.00 0.00 H new ATOM 0 HD13 LEU S 56 -1.672 -5.093 7.215 1.00 0.00 H new ATOM 0 HD21 LEU S 56 -0.012 -7.582 6.248 1.00 0.00 H new ATOM 0 HD22 LEU S 56 -1.116 -6.797 5.094 1.00 0.00 H new ATOM 0 HD23 LEU S 56 0.610 -6.969 4.698 1.00 0.00 H new ATOM 935 N ILE S 57 -3.115 -3.936 5.877 1.00 0.00 N ATOM 936 CA ILE S 57 -4.379 -4.444 6.429 1.00 0.00 C ATOM 937 C ILE S 57 -5.414 -4.645 5.301 1.00 0.00 C ATOM 938 O ILE S 57 -6.030 -5.695 5.174 1.00 0.00 O ATOM 939 CB ILE S 57 -4.911 -3.542 7.566 1.00 0.00 C ATOM 940 CG1 ILE S 57 -3.898 -3.457 8.731 1.00 0.00 C ATOM 941 CG2 ILE S 57 -6.276 -4.022 8.091 1.00 0.00 C ATOM 942 CD1 ILE S 57 -3.308 -2.058 8.894 1.00 0.00 C ATOM 0 H ILE S 57 -2.783 -3.049 6.257 1.00 0.00 H new ATOM 0 HA ILE S 57 -4.191 -5.418 6.881 1.00 0.00 H new ATOM 0 HB ILE S 57 -5.044 -2.547 7.141 1.00 0.00 H new ATOM 0 HG12 ILE S 57 -4.391 -3.750 9.658 1.00 0.00 H new ATOM 0 HG13 ILE S 57 -3.092 -4.170 8.559 1.00 0.00 H new ATOM 0 HG21 ILE S 57 -6.612 -3.360 8.889 1.00 0.00 H new ATOM 0 HG22 ILE S 57 -7.003 -4.010 7.279 1.00 0.00 H new ATOM 0 HG23 ILE S 57 -6.181 -5.037 8.478 1.00 0.00 H new ATOM 0 HD11 ILE S 57 -2.603 -2.055 9.726 1.00 0.00 H new ATOM 0 HD12 ILE S 57 -2.790 -1.773 7.978 1.00 0.00 H new ATOM 0 HD13 ILE S 57 -4.109 -1.346 9.094 1.00 0.00 H new ATOM 954 N ALA S 58 -5.523 -3.601 4.457 1.00 0.00 N ATOM 955 CA ALA S 58 -6.456 -3.672 3.331 1.00 0.00 C ATOM 956 C ALA S 58 -6.186 -4.907 2.437 1.00 0.00 C ATOM 957 O ALA S 58 -7.088 -5.588 1.962 1.00 0.00 O ATOM 958 CB ALA S 58 -6.353 -2.379 2.508 1.00 0.00 C ATOM 0 H ALA S 58 -4.995 -2.731 4.532 1.00 0.00 H new ATOM 0 HA ALA S 58 -7.466 -3.778 3.726 1.00 0.00 H new ATOM 0 HB1 ALA S 58 -7.046 -2.426 1.668 1.00 0.00 H new ATOM 0 HB2 ALA S 58 -6.604 -1.526 3.138 1.00 0.00 H new ATOM 0 HB3 ALA S 58 -5.336 -2.266 2.133 1.00 0.00 H new ATOM 964 N HIS S 59 -4.879 -5.159 2.249 1.00 0.00 N ATOM 965 CA HIS S 59 -4.449 -6.288 1.440 1.00 0.00 C ATOM 966 C HIS S 59 -4.774 -7.622 2.108 1.00 0.00 C ATOM 967 O HIS S 59 -4.922 -8.618 1.417 1.00 0.00 O ATOM 968 CB HIS S 59 -2.951 -6.212 1.120 1.00 0.00 C ATOM 969 CG HIS S 59 -2.723 -5.101 0.121 1.00 0.00 C ATOM 970 ND1 HIS S 59 -3.205 -5.102 -1.144 1.00 0.00 N ATOM 971 CD2 HIS S 59 -2.015 -3.911 0.319 1.00 0.00 C ATOM 972 CE1 HIS S 59 -2.801 -3.942 -1.695 1.00 0.00 C ATOM 973 NE2 HIS S 59 -2.082 -3.206 -0.827 1.00 0.00 N ATOM 0 H HIS S 59 -4.122 -4.601 2.643 1.00 0.00 H new ATOM 0 HA HIS S 59 -5.006 -6.231 0.505 1.00 0.00 H new ATOM 0 HB2 HIS S 59 -2.380 -6.025 2.029 1.00 0.00 H new ATOM 0 HB3 HIS S 59 -2.603 -7.162 0.714 1.00 0.00 H new ATOM 0 HD1 HIS S 59 -3.761 -5.832 -1.589 1.00 0.00 H new ATOM 0 HD2 HIS S 59 -1.508 -3.612 1.224 1.00 0.00 H new ATOM 0 HE1 HIS S 59 -3.026 -3.640 -2.707 1.00 0.00 H new ATOM 982 N ARG S 60 -4.903 -7.620 3.450 1.00 0.00 N ATOM 983 CA ARG S 60 -5.324 -8.860 4.097 1.00 0.00 C ATOM 984 C ARG S 60 -6.766 -9.214 3.714 1.00 0.00 C ATOM 985 O ARG S 60 -7.089 -10.353 3.393 1.00 0.00 O ATOM 986 CB ARG S 60 -5.198 -8.790 5.627 1.00 0.00 C ATOM 987 CG ARG S 60 -3.773 -8.530 6.138 1.00 0.00 C ATOM 988 CD ARG S 60 -2.683 -9.369 5.455 1.00 0.00 C ATOM 989 NE ARG S 60 -3.123 -10.750 5.252 1.00 0.00 N ATOM 990 CZ ARG S 60 -2.333 -11.694 4.699 1.00 0.00 C ATOM 991 NH1 ARG S 60 -1.032 -11.456 4.563 1.00 0.00 N ATOM 992 NH2 ARG S 60 -2.864 -12.844 4.286 1.00 0.00 N ATOM 0 H ARG S 60 -4.733 -6.825 4.066 1.00 0.00 H new ATOM 0 HA ARG S 60 -4.653 -9.641 3.740 1.00 0.00 H new ATOM 0 HB2 ARG S 60 -5.853 -8.001 5.997 1.00 0.00 H new ATOM 0 HB3 ARG S 60 -5.557 -9.727 6.052 1.00 0.00 H new ATOM 0 HG2 ARG S 60 -3.539 -7.474 6.000 1.00 0.00 H new ATOM 0 HG3 ARG S 60 -3.745 -8.726 7.210 1.00 0.00 H new ATOM 0 HD2 ARG S 60 -2.426 -8.922 4.495 1.00 0.00 H new ATOM 0 HD3 ARG S 60 -1.779 -9.359 6.064 1.00 0.00 H new ATOM 0 HE ARG S 60 -4.066 -11.010 5.541 1.00 0.00 H new ATOM 0 HH11 ARG S 60 -0.641 -10.567 4.875 1.00 0.00 H new ATOM 0 HH12 ARG S 60 -0.425 -12.162 4.146 1.00 0.00 H new ATOM 0 HH21 ARG S 60 -3.865 -13.009 4.388 1.00 0.00 H new ATOM 0 HH22 ARG S 60 -2.269 -13.559 3.868 1.00 0.00 H new ATOM 1006 N LEU S 61 -7.599 -8.162 3.730 1.00 0.00 N ATOM 1007 CA LEU S 61 -8.993 -8.344 3.336 1.00 0.00 C ATOM 1008 C LEU S 61 -9.036 -8.841 1.878 1.00 0.00 C ATOM 1009 O LEU S 61 -9.628 -9.863 1.556 1.00 0.00 O ATOM 1010 CB LEU S 61 -9.753 -7.022 3.544 1.00 0.00 C ATOM 1011 CG LEU S 61 -10.151 -6.730 5.010 1.00 0.00 C ATOM 1012 CD1 LEU S 61 -9.045 -7.003 6.040 1.00 0.00 C ATOM 1013 CD2 LEU S 61 -10.640 -5.282 5.147 1.00 0.00 C ATOM 0 H LEU S 61 -7.340 -7.213 4.001 1.00 0.00 H new ATOM 0 HA LEU S 61 -9.486 -9.096 3.952 1.00 0.00 H new ATOM 0 HB2 LEU S 61 -9.135 -6.202 3.179 1.00 0.00 H new ATOM 0 HB3 LEU S 61 -10.655 -7.037 2.933 1.00 0.00 H new ATOM 0 HG LEU S 61 -10.953 -7.432 5.239 1.00 0.00 H new ATOM 0 HD11 LEU S 61 -9.413 -6.771 7.039 1.00 0.00 H new ATOM 0 HD12 LEU S 61 -8.757 -8.053 5.995 1.00 0.00 H new ATOM 0 HD13 LEU S 61 -8.179 -6.379 5.818 1.00 0.00 H new ATOM 0 HD21 LEU S 61 -10.917 -5.088 6.183 1.00 0.00 H new ATOM 0 HD22 LEU S 61 -9.844 -4.599 4.851 1.00 0.00 H new ATOM 0 HD23 LEU S 61 -11.507 -5.128 4.505 1.00 0.00 H new ATOM 1025 N ALA S 62 -8.283 -8.105 1.036 1.00 0.00 N ATOM 1026 CA ALA S 62 -8.158 -8.514 -0.361 1.00 0.00 C ATOM 1027 C ALA S 62 -7.694 -9.980 -0.504 1.00 0.00 C ATOM 1028 O ALA S 62 -8.158 -10.715 -1.363 1.00 0.00 O ATOM 1029 CB ALA S 62 -7.187 -7.581 -1.092 1.00 0.00 C ATOM 0 H ALA S 62 -7.774 -7.259 1.292 1.00 0.00 H new ATOM 0 HA ALA S 62 -9.148 -8.444 -0.812 1.00 0.00 H new ATOM 0 HB1 ALA S 62 -7.098 -7.891 -2.133 1.00 0.00 H new ATOM 0 HB2 ALA S 62 -7.563 -6.559 -1.049 1.00 0.00 H new ATOM 0 HB3 ALA S 62 -6.208 -7.628 -0.615 1.00 0.00 H new ATOM 1035 N SER S 63 -6.757 -10.357 0.390 1.00 0.00 N ATOM 1036 CA SER S 63 -6.157 -11.682 0.325 1.00 0.00 C ATOM 1037 C SER S 63 -7.186 -12.769 0.622 1.00 0.00 C ATOM 1038 O SER S 63 -7.194 -13.815 -0.008 1.00 0.00 O ATOM 1039 CB SER S 63 -4.926 -11.782 1.250 1.00 0.00 C ATOM 1040 OG SER S 63 -5.134 -11.958 2.644 1.00 0.00 O ATOM 0 H SER S 63 -6.412 -9.767 1.147 1.00 0.00 H new ATOM 0 HA SER S 63 -5.806 -11.844 -0.694 1.00 0.00 H new ATOM 0 HB2 SER S 63 -4.315 -12.614 0.899 1.00 0.00 H new ATOM 0 HB3 SER S 63 -4.337 -10.875 1.115 1.00 0.00 H new ATOM 0 HG SER S 63 -6.014 -11.605 2.890 1.00 0.00 H new ATOM 1046 N VAL S 64 -8.063 -12.466 1.603 1.00 0.00 N ATOM 1047 CA VAL S 64 -9.051 -13.476 1.966 1.00 0.00 C ATOM 1048 C VAL S 64 -10.125 -13.566 0.862 1.00 0.00 C ATOM 1049 O VAL S 64 -10.540 -14.642 0.452 1.00 0.00 O ATOM 1050 CB VAL S 64 -9.593 -13.229 3.396 1.00 0.00 C ATOM 1051 CG1 VAL S 64 -10.806 -12.289 3.480 1.00 0.00 C ATOM 1052 CG2 VAL S 64 -9.910 -14.556 4.100 1.00 0.00 C ATOM 0 H VAL S 64 -8.102 -11.589 2.122 1.00 0.00 H new ATOM 0 HA VAL S 64 -8.592 -14.463 2.017 1.00 0.00 H new ATOM 0 HB VAL S 64 -8.783 -12.712 3.910 1.00 0.00 H new ATOM 0 HG11 VAL S 64 -11.110 -12.180 4.521 1.00 0.00 H new ATOM 0 HG12 VAL S 64 -10.538 -11.313 3.076 1.00 0.00 H new ATOM 0 HG13 VAL S 64 -11.631 -12.707 2.903 1.00 0.00 H new ATOM 0 HG21 VAL S 64 -10.289 -14.355 5.102 1.00 0.00 H new ATOM 0 HG22 VAL S 64 -10.663 -15.100 3.530 1.00 0.00 H new ATOM 0 HG23 VAL S 64 -9.003 -15.157 4.169 1.00 0.00 H new ATOM 1062 N ASN S 65 -10.519 -12.369 0.371 1.00 0.00 N ATOM 1063 CA ASN S 65 -11.555 -12.310 -0.661 1.00 0.00 C ATOM 1064 C ASN S 65 -10.987 -12.487 -2.079 1.00 0.00 C ATOM 1065 O ASN S 65 -11.673 -12.212 -3.054 1.00 0.00 O ATOM 1066 CB ASN S 65 -12.410 -11.024 -0.555 1.00 0.00 C ATOM 1067 CG ASN S 65 -11.716 -9.691 -0.914 1.00 0.00 C ATOM 1068 OD1 ASN S 65 -11.238 -9.594 -2.161 1.00 0.00 O flip ATOM 1069 ND2 ASN S 65 -11.652 -8.771 -0.111 1.00 0.00 N flip ATOM 0 H ASN S 65 -10.146 -11.466 0.665 1.00 0.00 H new ATOM 0 HA ASN S 65 -12.214 -13.158 -0.475 1.00 0.00 H new ATOM 0 HB2 ASN S 65 -13.278 -11.140 -1.204 1.00 0.00 H new ATOM 0 HB3 ASN S 65 -12.783 -10.948 0.466 1.00 0.00 H new ATOM 0 HD21 ASN S 65 -12.029 -8.888 0.830 1.00 0.00 H new ATOM 0 HD22 ASN S 65 -11.222 -7.887 -0.382 1.00 0.00 H new