USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 367 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 : A 17 HIS : no HD1:sc= -0.342 K(o=-0.34,f=-1.7) USER MOD Single : A 19 GLN : amide:sc= -1.77! C(o=-1.8!,f=-5.1!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.581 K(o=-0.58,f=-1.8!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.118 K(o=-0.12,f=-1.2!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -5.22! C(o=-5.2!,f=-4!) USER MOD Single : A 42 THR OG1 : rot -4:sc= 0.288 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.0304 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00058 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -1.216 6.884 11.924 1.00 0.00 N ATOM 219 CA HIS A 17 -2.329 5.962 11.728 1.00 0.00 C ATOM 220 C HIS A 17 -3.530 6.371 12.574 1.00 0.00 C ATOM 221 O HIS A 17 -4.130 5.542 13.257 1.00 0.00 O ATOM 222 CB HIS A 17 -1.905 4.536 12.079 1.00 0.00 C ATOM 223 CG HIS A 17 -0.541 4.174 11.576 1.00 0.00 C ATOM 224 ND1 HIS A 17 -0.327 3.548 10.366 1.00 0.00 N ATOM 225 CD2 HIS A 17 0.682 4.358 12.125 1.00 0.00 C ATOM 226 CE1 HIS A 17 0.970 3.360 10.194 1.00 0.00 C ATOM 227 NE2 HIS A 17 1.604 3.842 11.248 1.00 0.00 N ATOM 0 HA HIS A 17 -2.618 5.999 10.678 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.927 4.416 13.162 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.633 3.838 11.666 1.00 0.00 H new ATOM 0 HD2 HIS A 17 0.894 4.824 13.076 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.433 2.892 9.338 1.00 0.00 H new ATOM 0 HE2 HIS A 17 2.614 3.832 11.388 1.00 0.00 H new ATOM 236 N GLU A 18 -3.873 7.655 12.524 1.00 0.00 N ATOM 237 CA GLU A 18 -5.002 8.173 13.289 1.00 0.00 C ATOM 238 C GLU A 18 -6.324 7.687 12.704 1.00 0.00 C ATOM 239 O GLU A 18 -7.279 7.425 13.435 1.00 0.00 O ATOM 240 CB GLU A 18 -4.972 9.702 13.309 1.00 0.00 C ATOM 241 CG GLU A 18 -4.974 10.331 11.926 1.00 0.00 C ATOM 242 CD GLU A 18 -4.470 11.761 11.933 1.00 0.00 C ATOM 243 OE1 GLU A 18 -5.286 12.676 12.169 1.00 0.00 O ATOM 244 OE2 GLU A 18 -3.259 11.964 11.703 1.00 0.00 O ATOM 0 H GLU A 18 -3.386 8.354 11.963 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.918 7.801 14.310 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.836 10.066 13.865 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.084 10.032 13.847 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.352 9.734 11.259 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.986 10.309 11.523 1.00 0.00 H new ATOM 251 N GLN A 19 -6.371 7.569 11.380 1.00 0.00 N ATOM 252 CA GLN A 19 -7.578 7.116 10.697 1.00 0.00 C ATOM 253 C GLN A 19 -7.358 5.752 10.052 1.00 0.00 C ATOM 254 O GLN A 19 -8.312 5.031 9.757 1.00 0.00 O ATOM 255 CB GLN A 19 -8.001 8.134 9.637 1.00 0.00 C ATOM 256 CG GLN A 19 -8.418 9.477 10.213 1.00 0.00 C ATOM 257 CD GLN A 19 -8.139 10.629 9.270 1.00 0.00 C ATOM 258 OE1 GLN A 19 -7.204 10.580 8.471 1.00 0.00 O ATOM 259 NE2 GLN A 19 -8.951 11.676 9.358 1.00 0.00 N ATOM 0 H GLN A 19 -5.589 7.780 10.760 1.00 0.00 H new ATOM 0 HA GLN A 19 -8.372 7.023 11.438 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.175 8.287 8.943 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.830 7.722 9.061 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.483 9.453 10.446 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -7.890 9.645 11.152 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.714 11.674 10.035 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.812 12.482 8.749 1.00 0.00 H new ATOM 268 N LEU A 20 -6.094 5.404 9.832 1.00 0.00 N ATOM 269 CA LEU A 20 -5.748 4.126 9.221 1.00 0.00 C ATOM 270 C LEU A 20 -6.255 2.962 10.066 1.00 0.00 C ATOM 271 O LEU A 20 -6.965 2.086 9.571 1.00 0.00 O ATOM 272 CB LEU A 20 -4.232 4.017 9.042 1.00 0.00 C ATOM 273 CG LEU A 20 -3.653 4.694 7.799 1.00 0.00 C ATOM 274 CD1 LEU A 20 -3.556 6.197 8.005 1.00 0.00 C ATOM 275 CD2 LEU A 20 -2.289 4.110 7.461 1.00 0.00 C ATOM 0 H LEU A 20 -5.293 5.989 10.068 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.228 4.078 8.244 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.751 4.444 9.922 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.964 2.961 9.014 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.324 4.507 6.961 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.142 6.661 7.110 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.549 6.603 8.198 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.907 6.407 8.856 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.892 4.603 6.574 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.609 4.266 8.298 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.388 3.042 7.268 1.00 0.00 H new ATOM 287 N SER A 21 -5.889 2.961 11.343 1.00 0.00 N ATOM 288 CA SER A 21 -6.306 1.904 12.258 1.00 0.00 C ATOM 289 C SER A 21 -7.729 1.447 11.947 1.00 0.00 C ATOM 290 O SER A 21 -8.074 0.282 12.142 1.00 0.00 O ATOM 291 CB SER A 21 -6.219 2.390 13.706 1.00 0.00 C ATOM 292 OG SER A 21 -6.403 1.319 14.615 1.00 0.00 O ATOM 0 H SER A 21 -5.304 3.680 11.768 1.00 0.00 H new ATOM 0 HA SER A 21 -5.633 1.056 12.126 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.249 2.855 13.879 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.975 3.155 13.882 1.00 0.00 H new ATOM 0 HG SER A 21 -6.341 1.655 15.533 1.00 0.00 H new ATOM 298 N ALA A 22 -8.548 2.374 11.462 1.00 0.00 N ATOM 299 CA ALA A 22 -9.931 2.067 11.122 1.00 0.00 C ATOM 300 C ALA A 22 -10.023 1.366 9.770 1.00 0.00 C ATOM 301 O ALA A 22 -10.552 0.258 9.669 1.00 0.00 O ATOM 302 CB ALA A 22 -10.768 3.338 11.117 1.00 0.00 C ATOM 0 H ALA A 22 -8.278 3.343 11.296 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.323 1.389 11.880 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.799 3.094 10.861 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.738 3.797 12.105 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.367 4.035 10.381 1.00 0.00 H new ATOM 308 N LEU A 23 -9.504 2.018 8.736 1.00 0.00 N ATOM 309 CA LEU A 23 -9.527 1.458 7.389 1.00 0.00 C ATOM 310 C LEU A 23 -8.889 0.072 7.365 1.00 0.00 C ATOM 311 O LEU A 23 -9.436 -0.866 6.784 1.00 0.00 O ATOM 312 CB LEU A 23 -8.797 2.385 6.416 1.00 0.00 C ATOM 313 CG LEU A 23 -9.541 3.660 6.019 1.00 0.00 C ATOM 314 CD1 LEU A 23 -9.211 4.793 6.979 1.00 0.00 C ATOM 315 CD2 LEU A 23 -9.199 4.054 4.589 1.00 0.00 C ATOM 0 H LEU A 23 -9.062 2.935 8.804 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.568 1.365 7.079 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.843 2.668 6.861 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.571 1.823 5.510 1.00 0.00 H new ATOM 0 HG LEU A 23 -10.612 3.464 6.075 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.750 5.692 6.680 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.507 4.512 7.990 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -8.139 4.988 6.956 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -9.738 4.964 4.324 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.126 4.230 4.507 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.488 3.251 3.911 1.00 0.00 H new ATOM 327 N LYS A 24 -7.728 -0.049 8.000 1.00 0.00 N ATOM 328 CA LYS A 24 -7.016 -1.320 8.055 1.00 0.00 C ATOM 329 C LYS A 24 -7.988 -2.483 8.229 1.00 0.00 C ATOM 330 O LYS A 24 -7.853 -3.520 7.582 1.00 0.00 O ATOM 331 CB LYS A 24 -6.004 -1.312 9.204 1.00 0.00 C ATOM 332 CG LYS A 24 -4.886 -0.301 9.023 1.00 0.00 C ATOM 333 CD LYS A 24 -3.749 -0.544 10.001 1.00 0.00 C ATOM 334 CE LYS A 24 -3.027 0.748 10.348 1.00 0.00 C ATOM 335 NZ LYS A 24 -2.323 0.656 11.658 1.00 0.00 N ATOM 0 H LYS A 24 -7.260 0.718 8.484 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.486 -1.451 7.112 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.527 -1.099 10.136 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.570 -2.307 9.302 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.507 -0.356 8.003 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.279 0.706 9.164 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.141 -0.999 10.911 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.042 -1.253 9.570 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.307 0.983 9.564 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.744 1.568 10.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.843 1.557 11.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.013 0.457 12.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.620 -0.110 11.621 1.00 0.00 H new ATOM 349 N GLY A 25 -8.971 -2.301 9.106 1.00 0.00 N ATOM 350 CA GLY A 25 -9.953 -3.342 9.348 1.00 0.00 C ATOM 351 C GLY A 25 -10.665 -3.772 8.080 1.00 0.00 C ATOM 352 O GLY A 25 -10.673 -4.954 7.735 1.00 0.00 O ATOM 0 H GLY A 25 -9.105 -1.451 9.653 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.460 -4.205 9.795 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.687 -2.984 10.070 1.00 0.00 H new ATOM 356 N SER A 26 -11.267 -2.811 7.386 1.00 0.00 N ATOM 357 CA SER A 26 -11.990 -3.097 6.154 1.00 0.00 C ATOM 358 C SER A 26 -11.036 -3.573 5.062 1.00 0.00 C ATOM 359 O SER A 26 -11.256 -4.613 4.439 1.00 0.00 O ATOM 360 CB SER A 26 -12.745 -1.854 5.680 1.00 0.00 C ATOM 361 OG SER A 26 -13.965 -1.699 6.384 1.00 0.00 O ATOM 0 H SER A 26 -11.268 -1.828 7.657 1.00 0.00 H new ATOM 0 HA SER A 26 -12.706 -3.892 6.359 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.124 -0.970 5.824 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.945 -1.932 4.611 1.00 0.00 H new ATOM 0 HG SER A 26 -14.428 -0.897 6.064 1.00 0.00 H new ATOM 367 N PHE A 27 -9.976 -2.805 4.836 1.00 0.00 N ATOM 368 CA PHE A 27 -8.988 -3.146 3.819 1.00 0.00 C ATOM 369 C PHE A 27 -8.468 -4.566 4.021 1.00 0.00 C ATOM 370 O PHE A 27 -8.332 -5.331 3.065 1.00 0.00 O ATOM 371 CB PHE A 27 -7.824 -2.155 3.856 1.00 0.00 C ATOM 372 CG PHE A 27 -6.601 -2.637 3.128 1.00 0.00 C ATOM 373 CD1 PHE A 27 -5.777 -3.596 3.694 1.00 0.00 C ATOM 374 CD2 PHE A 27 -6.277 -2.132 1.880 1.00 0.00 C ATOM 375 CE1 PHE A 27 -4.651 -4.043 3.028 1.00 0.00 C ATOM 376 CE2 PHE A 27 -5.154 -2.575 1.208 1.00 0.00 C ATOM 377 CZ PHE A 27 -4.339 -3.531 1.783 1.00 0.00 C ATOM 0 H PHE A 27 -9.779 -1.942 5.343 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.473 -3.090 2.844 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -8.148 -1.210 3.419 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.562 -1.953 4.895 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.017 -3.999 4.667 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -6.909 -1.383 1.427 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.016 -4.791 3.480 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.914 -2.174 0.234 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.460 -3.878 1.260 1.00 0.00 H new ATOM 387 N CYS A 28 -8.179 -4.911 5.271 1.00 0.00 N ATOM 388 CA CYS A 28 -7.671 -6.239 5.599 1.00 0.00 C ATOM 389 C CYS A 28 -8.335 -7.304 4.732 1.00 0.00 C ATOM 390 O CYS A 28 -7.661 -8.052 4.024 1.00 0.00 O ATOM 391 CB CYS A 28 -7.909 -6.547 7.079 1.00 0.00 C ATOM 392 SG CYS A 28 -7.430 -8.219 7.571 1.00 0.00 S ATOM 0 H CYS A 28 -8.288 -4.291 6.073 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.599 -6.251 5.400 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.353 -5.829 7.682 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.966 -6.402 7.304 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.667 -8.383 8.839 1.00 0.00 H new ATOM 398 N ARG A 29 -9.661 -7.369 4.795 1.00 0.00 N ATOM 399 CA ARG A 29 -10.416 -8.344 4.018 1.00 0.00 C ATOM 400 C ARG A 29 -10.950 -7.720 2.732 1.00 0.00 C ATOM 401 O ARG A 29 -10.518 -8.072 1.635 1.00 0.00 O ATOM 402 CB ARG A 29 -11.577 -8.900 4.847 1.00 0.00 C ATOM 403 CG ARG A 29 -12.233 -10.124 4.230 1.00 0.00 C ATOM 404 CD ARG A 29 -13.043 -10.899 5.258 1.00 0.00 C ATOM 405 NE ARG A 29 -13.172 -12.310 4.904 1.00 0.00 N ATOM 406 CZ ARG A 29 -13.939 -12.751 3.913 1.00 0.00 C ATOM 407 NH1 ARG A 29 -14.642 -11.896 3.184 1.00 0.00 N ATOM 408 NH2 ARG A 29 -14.005 -14.051 3.652 1.00 0.00 N ATOM 0 H ARG A 29 -10.234 -6.758 5.376 1.00 0.00 H new ATOM 0 HA ARG A 29 -9.743 -9.159 3.754 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.212 -9.156 5.842 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.328 -8.120 4.974 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -12.882 -9.816 3.410 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.468 -10.773 3.804 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -12.567 -10.813 6.235 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -14.035 -10.456 5.347 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.645 -12.994 5.447 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.595 -10.897 3.383 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.230 -12.237 2.424 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -13.467 -14.712 4.212 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.594 -14.389 2.891 1.00 0.00 H new ATOM 422 N ASN A 30 -11.891 -6.793 2.876 1.00 0.00 N ATOM 423 CA ASN A 30 -12.484 -6.121 1.726 1.00 0.00 C ATOM 424 C ASN A 30 -11.410 -5.702 0.727 1.00 0.00 C ATOM 425 O ASN A 30 -10.326 -5.266 1.113 1.00 0.00 O ATOM 426 CB ASN A 30 -13.280 -4.895 2.179 1.00 0.00 C ATOM 427 CG ASN A 30 -14.429 -4.572 1.243 1.00 0.00 C ATOM 428 OD1 ASN A 30 -14.962 -5.454 0.571 1.00 0.00 O ATOM 429 ND2 ASN A 30 -14.815 -3.302 1.196 1.00 0.00 N ATOM 0 H ASN A 30 -12.259 -6.490 3.778 1.00 0.00 H new ATOM 0 HA ASN A 30 -13.158 -6.823 1.235 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -13.670 -5.069 3.182 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -12.613 -4.035 2.241 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -15.583 -3.025 0.585 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -14.344 -2.604 1.771 1.00 0.00 H new ATOM 436 N GLN A 31 -11.720 -5.838 -0.559 1.00 0.00 N ATOM 437 CA GLN A 31 -10.780 -5.474 -1.613 1.00 0.00 C ATOM 438 C GLN A 31 -10.835 -3.977 -1.898 1.00 0.00 C ATOM 439 O GLN A 31 -9.830 -3.274 -1.780 1.00 0.00 O ATOM 440 CB GLN A 31 -11.084 -6.259 -2.890 1.00 0.00 C ATOM 441 CG GLN A 31 -10.604 -7.701 -2.846 1.00 0.00 C ATOM 442 CD GLN A 31 -10.988 -8.482 -4.087 1.00 0.00 C ATOM 443 OE1 GLN A 31 -11.923 -9.283 -4.066 1.00 0.00 O ATOM 444 NE2 GLN A 31 -10.268 -8.252 -5.179 1.00 0.00 N ATOM 0 H GLN A 31 -12.613 -6.197 -0.895 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.776 -5.724 -1.271 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -12.160 -6.248 -3.066 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -10.617 -5.755 -3.736 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.520 -7.716 -2.733 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -11.023 -8.193 -1.968 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -9.502 -7.580 -5.152 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.482 -8.748 -6.044 1.00 0.00 H new ATOM 453 N PHE A 32 -12.014 -3.494 -2.273 1.00 0.00 N ATOM 454 CA PHE A 32 -12.200 -2.080 -2.577 1.00 0.00 C ATOM 455 C PHE A 32 -13.422 -1.523 -1.852 1.00 0.00 C ATOM 456 O PHE A 32 -14.438 -2.199 -1.686 1.00 0.00 O ATOM 457 CB PHE A 32 -12.351 -1.875 -4.086 1.00 0.00 C ATOM 458 CG PHE A 32 -13.195 -2.924 -4.751 1.00 0.00 C ATOM 459 CD1 PHE A 32 -12.651 -4.146 -5.111 1.00 0.00 C ATOM 460 CD2 PHE A 32 -14.535 -2.689 -5.016 1.00 0.00 C ATOM 461 CE1 PHE A 32 -13.425 -5.112 -5.723 1.00 0.00 C ATOM 462 CE2 PHE A 32 -15.315 -3.651 -5.629 1.00 0.00 C ATOM 463 CZ PHE A 32 -14.759 -4.865 -5.982 1.00 0.00 C ATOM 0 H PHE A 32 -12.856 -4.061 -2.374 1.00 0.00 H new ATOM 0 HA PHE A 32 -11.318 -1.542 -2.231 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -12.792 -0.895 -4.269 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.362 -1.871 -4.545 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.609 -4.346 -4.911 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -14.975 -1.742 -4.740 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -12.988 -6.060 -5.999 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -16.357 -3.454 -5.832 1.00 0.00 H new ATOM 0 HZ PHE A 32 -15.366 -5.620 -6.460 1.00 0.00 H new ATOM 473 N PRO A 33 -13.323 -0.261 -1.409 1.00 0.00 N ATOM 474 CA PRO A 33 -14.410 0.414 -0.694 1.00 0.00 C ATOM 475 C PRO A 33 -15.597 0.722 -1.601 1.00 0.00 C ATOM 476 O PRO A 33 -15.544 1.641 -2.418 1.00 0.00 O ATOM 477 CB PRO A 33 -13.761 1.711 -0.205 1.00 0.00 C ATOM 478 CG PRO A 33 -12.644 1.960 -1.159 1.00 0.00 C ATOM 479 CD PRO A 33 -12.143 0.603 -1.571 1.00 0.00 C ATOM 0 HA PRO A 33 -14.817 -0.204 0.107 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.474 2.535 -0.207 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -13.394 1.609 0.816 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -12.988 2.528 -2.023 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -11.852 2.543 -0.689 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.783 0.603 -2.600 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -11.315 0.273 -0.944 1.00 0.00 H new ATOM 487 N GLY A 34 -16.667 -0.053 -1.451 1.00 0.00 N ATOM 488 CA GLY A 34 -17.852 0.154 -2.264 1.00 0.00 C ATOM 489 C GLY A 34 -18.595 1.422 -1.893 1.00 0.00 C ATOM 490 O GLY A 34 -18.237 2.099 -0.930 1.00 0.00 O ATOM 0 H GLY A 34 -16.735 -0.820 -0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -17.565 0.199 -3.315 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -18.519 -0.700 -2.152 1.00 0.00 H new ATOM 494 N GLN A 35 -19.631 1.745 -2.661 1.00 0.00 N ATOM 495 CA GLN A 35 -20.424 2.942 -2.409 1.00 0.00 C ATOM 496 C GLN A 35 -20.805 3.042 -0.936 1.00 0.00 C ATOM 497 O GLN A 35 -20.695 4.108 -0.327 1.00 0.00 O ATOM 498 CB GLN A 35 -21.686 2.935 -3.274 1.00 0.00 C ATOM 499 CG GLN A 35 -21.453 3.429 -4.693 1.00 0.00 C ATOM 500 CD GLN A 35 -22.724 3.923 -5.355 1.00 0.00 C ATOM 501 OE1 GLN A 35 -23.606 4.477 -4.697 1.00 0.00 O ATOM 502 NE2 GLN A 35 -22.827 3.725 -6.663 1.00 0.00 N ATOM 0 H GLN A 35 -19.940 1.195 -3.462 1.00 0.00 H new ATOM 0 HA GLN A 35 -19.818 3.810 -2.669 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -22.085 1.921 -3.312 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -22.444 3.559 -2.801 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -20.719 4.235 -4.677 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -21.027 2.622 -5.289 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -22.073 3.262 -7.170 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -23.661 4.036 -7.162 1.00 0.00 H new ATOM 511 N SER A 36 -21.251 1.928 -0.367 1.00 0.00 N ATOM 512 CA SER A 36 -21.652 1.891 1.034 1.00 0.00 C ATOM 513 C SER A 36 -20.436 1.989 1.950 1.00 0.00 C ATOM 514 O SER A 36 -20.433 2.754 2.914 1.00 0.00 O ATOM 515 CB SER A 36 -22.426 0.606 1.332 1.00 0.00 C ATOM 516 OG SER A 36 -21.698 -0.537 0.917 1.00 0.00 O ATOM 0 H SER A 36 -21.344 1.037 -0.855 1.00 0.00 H new ATOM 0 HA SER A 36 -22.298 2.748 1.223 1.00 0.00 H new ATOM 0 HB2 SER A 36 -22.632 0.541 2.400 1.00 0.00 H new ATOM 0 HB3 SER A 36 -23.389 0.632 0.823 1.00 0.00 H new ATOM 0 HG SER A 36 -22.214 -1.345 1.120 1.00 0.00 H new ATOM 522 N GLU A 37 -19.405 1.209 1.640 1.00 0.00 N ATOM 523 CA GLU A 37 -18.183 1.208 2.435 1.00 0.00 C ATOM 524 C GLU A 37 -17.691 2.632 2.680 1.00 0.00 C ATOM 525 O GLU A 37 -17.632 3.091 3.822 1.00 0.00 O ATOM 526 CB GLU A 37 -17.092 0.395 1.734 1.00 0.00 C ATOM 527 CG GLU A 37 -16.116 -0.265 2.691 1.00 0.00 C ATOM 528 CD GLU A 37 -15.016 0.675 3.144 1.00 0.00 C ATOM 529 OE1 GLU A 37 -15.302 1.878 3.322 1.00 0.00 O ATOM 530 OE2 GLU A 37 -13.872 0.209 3.322 1.00 0.00 O ATOM 0 H GLU A 37 -19.392 0.570 0.845 1.00 0.00 H new ATOM 0 HA GLU A 37 -18.408 0.748 3.397 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.561 -0.373 1.120 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.540 1.049 1.059 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -16.659 -0.630 3.563 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -15.670 -1.134 2.207 1.00 0.00 H new ATOM 537 N VAL A 38 -17.341 3.325 1.602 1.00 0.00 N ATOM 538 CA VAL A 38 -16.855 4.697 1.699 1.00 0.00 C ATOM 539 C VAL A 38 -17.702 5.511 2.672 1.00 0.00 C ATOM 540 O VAL A 38 -17.186 6.068 3.640 1.00 0.00 O ATOM 541 CB VAL A 38 -16.860 5.392 0.325 1.00 0.00 C ATOM 542 CG1 VAL A 38 -16.392 6.834 0.454 1.00 0.00 C ATOM 543 CG2 VAL A 38 -15.989 4.627 -0.661 1.00 0.00 C ATOM 0 H VAL A 38 -17.385 2.959 0.651 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.831 4.646 2.068 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.881 5.399 -0.056 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -16.402 7.309 -0.527 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -17.059 7.374 1.126 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -15.379 6.853 0.856 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -16.004 5.132 -1.627 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -14.966 4.587 -0.288 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -16.373 3.613 -0.775 1.00 0.00 H new ATOM 553 N GLU A 39 -19.002 5.576 2.405 1.00 0.00 N ATOM 554 CA GLU A 39 -19.920 6.324 3.257 1.00 0.00 C ATOM 555 C GLU A 39 -19.587 6.112 4.731 1.00 0.00 C ATOM 556 O GLU A 39 -19.571 7.059 5.518 1.00 0.00 O ATOM 557 CB GLU A 39 -21.364 5.902 2.982 1.00 0.00 C ATOM 558 CG GLU A 39 -21.931 6.474 1.694 1.00 0.00 C ATOM 559 CD GLU A 39 -22.566 7.836 1.890 1.00 0.00 C ATOM 560 OE1 GLU A 39 -23.668 7.897 2.474 1.00 0.00 O ATOM 561 OE2 GLU A 39 -21.963 8.840 1.459 1.00 0.00 O ATOM 0 H GLU A 39 -19.444 5.120 1.606 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.810 7.384 3.026 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.414 4.814 2.939 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -21.991 6.217 3.816 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -21.134 6.552 0.954 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -22.674 5.786 1.291 1.00 0.00 H new ATOM 568 N HIS A 40 -19.324 4.861 5.098 1.00 0.00 N ATOM 569 CA HIS A 40 -18.993 4.524 6.478 1.00 0.00 C ATOM 570 C HIS A 40 -17.665 5.154 6.888 1.00 0.00 C ATOM 571 O HIS A 40 -17.589 5.873 7.885 1.00 0.00 O ATOM 572 CB HIS A 40 -18.926 3.006 6.652 1.00 0.00 C ATOM 573 CG HIS A 40 -18.271 2.578 7.929 1.00 0.00 C ATOM 574 ND1 HIS A 40 -18.440 3.248 9.123 1.00 0.00 N ATOM 575 CD2 HIS A 40 -17.445 1.540 8.196 1.00 0.00 C ATOM 576 CE1 HIS A 40 -17.745 2.641 10.068 1.00 0.00 C ATOM 577 NE2 HIS A 40 -17.132 1.601 9.532 1.00 0.00 N ATOM 0 H HIS A 40 -19.334 4.065 4.460 1.00 0.00 H new ATOM 0 HA HIS A 40 -19.778 4.922 7.122 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -19.937 2.600 6.618 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.381 2.576 5.812 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -17.097 0.801 7.490 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -17.688 2.944 11.103 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -16.525 0.949 10.029 1.00 0.00 H new ATOM 586 N LEU A 41 -16.621 4.880 6.113 1.00 0.00 N ATOM 587 CA LEU A 41 -15.296 5.419 6.395 1.00 0.00 C ATOM 588 C LEU A 41 -15.339 6.941 6.504 1.00 0.00 C ATOM 589 O LEU A 41 -14.964 7.513 7.528 1.00 0.00 O ATOM 590 CB LEU A 41 -14.310 5.001 5.303 1.00 0.00 C ATOM 591 CG LEU A 41 -13.881 3.534 5.312 1.00 0.00 C ATOM 592 CD1 LEU A 41 -13.159 3.181 4.020 1.00 0.00 C ATOM 593 CD2 LEU A 41 -12.996 3.245 6.515 1.00 0.00 C ATOM 0 H LEU A 41 -16.667 4.287 5.284 1.00 0.00 H new ATOM 0 HA LEU A 41 -14.962 5.014 7.350 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.757 5.222 4.334 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.417 5.620 5.391 1.00 0.00 H new ATOM 0 HG LEU A 41 -14.775 2.914 5.386 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -12.861 2.133 4.044 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -13.825 3.349 3.173 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.273 3.808 3.915 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -12.700 2.196 6.505 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.106 3.873 6.472 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.547 3.458 7.431 1.00 0.00 H new ATOM 605 N THR A 42 -15.801 7.592 5.440 1.00 0.00 N ATOM 606 CA THR A 42 -15.894 9.046 5.415 1.00 0.00 C ATOM 607 C THR A 42 -16.314 9.592 6.775 1.00 0.00 C ATOM 608 O THR A 42 -15.971 10.720 7.135 1.00 0.00 O ATOM 609 CB THR A 42 -16.898 9.526 4.350 1.00 0.00 C ATOM 610 OG1 THR A 42 -18.161 8.880 4.540 1.00 0.00 O ATOM 611 CG2 THR A 42 -16.380 9.235 2.949 1.00 0.00 C ATOM 0 H THR A 42 -16.116 7.134 4.585 1.00 0.00 H new ATOM 0 HA THR A 42 -14.902 9.423 5.165 1.00 0.00 H new ATOM 0 HB THR A 42 -17.022 10.603 4.459 1.00 0.00 H new ATOM 0 HG1 THR A 42 -18.088 8.226 5.266 1.00 0.00 H new ATOM 0 HG21 THR A 42 -17.105 9.583 2.213 1.00 0.00 H new ATOM 0 HG22 THR A 42 -15.433 9.752 2.797 1.00 0.00 H new ATOM 0 HG23 THR A 42 -16.230 8.162 2.832 1.00 0.00 H new ATOM 619 N LYS A 43 -17.057 8.788 7.528 1.00 0.00 N ATOM 620 CA LYS A 43 -17.522 9.191 8.850 1.00 0.00 C ATOM 621 C LYS A 43 -16.520 8.785 9.926 1.00 0.00 C ATOM 622 O LYS A 43 -16.225 9.558 10.838 1.00 0.00 O ATOM 623 CB LYS A 43 -18.887 8.564 9.146 1.00 0.00 C ATOM 624 CG LYS A 43 -19.961 8.947 8.144 1.00 0.00 C ATOM 625 CD LYS A 43 -21.232 8.139 8.353 1.00 0.00 C ATOM 626 CE LYS A 43 -22.308 8.523 7.349 1.00 0.00 C ATOM 627 NZ LYS A 43 -22.947 9.823 7.689 1.00 0.00 N ATOM 0 H LYS A 43 -17.350 7.853 7.245 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.618 10.277 8.859 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -18.784 7.479 9.159 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.208 8.866 10.143 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -20.185 10.010 8.237 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.589 8.787 7.132 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -21.008 7.076 8.260 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -21.604 8.299 9.365 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.870 8.584 6.353 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -23.068 7.743 7.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -23.674 10.048 6.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -23.388 9.758 8.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -22.226 10.573 7.696 1.00 0.00 H new ATOM 641 N VAL A 44 -15.997 7.568 9.813 1.00 0.00 N ATOM 642 CA VAL A 44 -15.026 7.061 10.774 1.00 0.00 C ATOM 643 C VAL A 44 -13.762 7.911 10.780 1.00 0.00 C ATOM 644 O VAL A 44 -13.231 8.249 11.838 1.00 0.00 O ATOM 645 CB VAL A 44 -14.648 5.598 10.471 1.00 0.00 C ATOM 646 CG1 VAL A 44 -13.712 5.056 11.541 1.00 0.00 C ATOM 647 CG2 VAL A 44 -15.896 4.737 10.358 1.00 0.00 C ATOM 0 H VAL A 44 -16.230 6.915 9.065 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.497 7.111 11.756 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.126 5.567 9.515 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -13.456 4.022 11.310 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -12.803 5.657 11.568 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -14.205 5.100 12.512 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -15.610 3.707 10.144 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -16.448 4.772 11.297 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.526 5.113 9.552 1.00 0.00 H new ATOM 657 N THR A 45 -13.282 8.256 9.588 1.00 0.00 N ATOM 658 CA THR A 45 -12.078 9.066 9.454 1.00 0.00 C ATOM 659 C THR A 45 -12.421 10.549 9.364 1.00 0.00 C ATOM 660 O THR A 45 -11.908 11.363 10.131 1.00 0.00 O ATOM 661 CB THR A 45 -11.265 8.663 8.210 1.00 0.00 C ATOM 662 OG1 THR A 45 -11.821 9.275 7.041 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.251 7.152 8.039 1.00 0.00 C ATOM 0 H THR A 45 -13.710 7.986 8.702 1.00 0.00 H new ATOM 0 HA THR A 45 -11.476 8.888 10.345 1.00 0.00 H new ATOM 0 HB THR A 45 -10.240 9.007 8.347 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.297 9.015 6.255 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.671 6.891 7.154 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.800 6.691 8.917 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.272 6.789 7.923 1.00 0.00 H new ATOM 671 N GLY A 46 -13.295 10.894 8.422 1.00 0.00 N ATOM 672 CA GLY A 46 -13.692 12.278 8.250 1.00 0.00 C ATOM 673 C GLY A 46 -13.000 12.938 7.074 1.00 0.00 C ATOM 674 O GLY A 46 -13.075 14.157 6.903 1.00 0.00 O ATOM 0 H GLY A 46 -13.734 10.239 7.776 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.771 12.328 8.107 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.465 12.834 9.160 1.00 0.00 H new ATOM 678 N LEU A 47 -12.323 12.135 6.261 1.00 0.00 N ATOM 679 CA LEU A 47 -11.613 12.648 5.095 1.00 0.00 C ATOM 680 C LEU A 47 -12.532 12.708 3.880 1.00 0.00 C ATOM 681 O LEU A 47 -13.638 12.167 3.899 1.00 0.00 O ATOM 682 CB LEU A 47 -10.397 11.772 4.787 1.00 0.00 C ATOM 683 CG LEU A 47 -9.328 11.700 5.877 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.360 10.560 5.601 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.581 13.022 5.980 1.00 0.00 C ATOM 0 H LEU A 47 -12.251 11.126 6.388 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.276 13.659 5.322 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -10.746 10.760 4.581 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -9.931 12.140 3.873 1.00 0.00 H new ATOM 0 HG LEU A 47 -9.821 11.509 6.830 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -7.606 10.524 6.387 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -8.906 9.617 5.578 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -7.873 10.721 4.639 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -7.824 12.952 6.761 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.100 13.243 5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -9.283 13.819 6.226 1.00 0.00 H new ATOM 697 N SER A 48 -12.067 13.367 2.824 1.00 0.00 N ATOM 698 CA SER A 48 -12.848 13.499 1.599 1.00 0.00 C ATOM 699 C SER A 48 -13.095 12.134 0.963 1.00 0.00 C ATOM 700 O SER A 48 -12.227 11.261 0.981 1.00 0.00 O ATOM 701 CB SER A 48 -12.129 14.414 0.607 1.00 0.00 C ATOM 702 OG SER A 48 -12.130 15.757 1.059 1.00 0.00 O ATOM 0 H SER A 48 -11.153 13.818 2.792 1.00 0.00 H new ATOM 0 HA SER A 48 -13.811 13.940 1.857 1.00 0.00 H new ATOM 0 HB2 SER A 48 -11.102 14.073 0.471 1.00 0.00 H new ATOM 0 HB3 SER A 48 -12.616 14.354 -0.366 1.00 0.00 H new ATOM 0 HG SER A 48 -11.663 16.322 0.408 1.00 0.00 H new ATOM 708 N THR A 49 -14.287 11.957 0.402 1.00 0.00 N ATOM 709 CA THR A 49 -14.651 10.699 -0.238 1.00 0.00 C ATOM 710 C THR A 49 -13.537 10.206 -1.155 1.00 0.00 C ATOM 711 O THR A 49 -13.306 9.003 -1.274 1.00 0.00 O ATOM 712 CB THR A 49 -15.948 10.840 -1.057 1.00 0.00 C ATOM 713 OG1 THR A 49 -16.971 11.440 -0.254 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.421 9.485 -1.560 1.00 0.00 C ATOM 0 H THR A 49 -15.017 12.669 0.378 1.00 0.00 H new ATOM 0 HA THR A 49 -14.810 9.973 0.560 1.00 0.00 H new ATOM 0 HB THR A 49 -15.741 11.477 -1.917 1.00 0.00 H new ATOM 0 HG1 THR A 49 -17.792 11.528 -0.782 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.338 9.610 -2.135 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.652 9.044 -2.194 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.612 8.828 -0.711 1.00 0.00 H new ATOM 722 N ARG A 50 -12.849 11.144 -1.799 1.00 0.00 N ATOM 723 CA ARG A 50 -11.758 10.803 -2.705 1.00 0.00 C ATOM 724 C ARG A 50 -10.490 10.465 -1.926 1.00 0.00 C ATOM 725 O ARG A 50 -9.663 9.676 -2.382 1.00 0.00 O ATOM 726 CB ARG A 50 -11.486 11.962 -3.666 1.00 0.00 C ATOM 727 CG ARG A 50 -10.297 11.725 -4.584 1.00 0.00 C ATOM 728 CD ARG A 50 -9.756 13.032 -5.142 1.00 0.00 C ATOM 729 NE ARG A 50 -10.421 13.414 -6.385 1.00 0.00 N ATOM 730 CZ ARG A 50 -11.584 14.053 -6.430 1.00 0.00 C ATOM 731 NH1 ARG A 50 -12.208 14.381 -5.306 1.00 0.00 N ATOM 732 NH2 ARG A 50 -12.127 14.366 -7.599 1.00 0.00 N ATOM 0 H ARG A 50 -13.027 12.144 -1.710 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.055 9.925 -3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -12.374 12.136 -4.273 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -11.313 12.870 -3.088 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -9.509 11.208 -4.035 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -10.594 11.073 -5.405 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -9.886 13.823 -4.403 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.685 12.935 -5.319 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.967 13.177 -7.267 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -11.794 14.142 -4.405 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -13.101 14.872 -5.343 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -11.651 14.116 -8.466 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -13.021 14.857 -7.631 1.00 0.00 H new ATOM 746 N GLU A 51 -10.344 11.069 -0.751 1.00 0.00 N ATOM 747 CA GLU A 51 -9.177 10.831 0.090 1.00 0.00 C ATOM 748 C GLU A 51 -9.194 9.416 0.658 1.00 0.00 C ATOM 749 O GLU A 51 -8.150 8.778 0.796 1.00 0.00 O ATOM 750 CB GLU A 51 -9.126 11.850 1.230 1.00 0.00 C ATOM 751 CG GLU A 51 -8.442 13.153 0.853 1.00 0.00 C ATOM 752 CD GLU A 51 -6.930 13.032 0.828 1.00 0.00 C ATOM 753 OE1 GLU A 51 -6.372 12.374 1.729 1.00 0.00 O ATOM 754 OE2 GLU A 51 -6.306 13.595 -0.096 1.00 0.00 O ATOM 0 H GLU A 51 -11.019 11.726 -0.360 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.287 10.944 -0.529 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.143 12.065 1.559 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.603 11.408 2.078 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.793 13.473 -0.128 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.729 13.929 1.563 1.00 0.00 H new ATOM 761 N VAL A 52 -10.387 8.930 0.988 1.00 0.00 N ATOM 762 CA VAL A 52 -10.541 7.591 1.540 1.00 0.00 C ATOM 763 C VAL A 52 -10.288 6.525 0.479 1.00 0.00 C ATOM 764 O VAL A 52 -9.562 5.559 0.714 1.00 0.00 O ATOM 765 CB VAL A 52 -11.949 7.386 2.132 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.101 5.971 2.671 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.222 8.412 3.220 1.00 0.00 C ATOM 0 H VAL A 52 -11.261 9.445 0.882 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.802 7.490 2.335 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.683 7.527 1.338 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.101 5.845 3.085 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.950 5.256 1.863 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.361 5.798 3.452 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.220 8.253 3.628 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.484 8.304 4.015 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.157 9.415 2.799 1.00 0.00 H new ATOM 777 N ARG A 53 -10.892 6.708 -0.691 1.00 0.00 N ATOM 778 CA ARG A 53 -10.733 5.763 -1.789 1.00 0.00 C ATOM 779 C ARG A 53 -9.295 5.760 -2.300 1.00 0.00 C ATOM 780 O ARG A 53 -8.807 4.750 -2.807 1.00 0.00 O ATOM 781 CB ARG A 53 -11.691 6.108 -2.930 1.00 0.00 C ATOM 782 CG ARG A 53 -13.059 5.459 -2.795 1.00 0.00 C ATOM 783 CD ARG A 53 -13.751 5.332 -4.143 1.00 0.00 C ATOM 784 NE ARG A 53 -13.428 4.070 -4.806 1.00 0.00 N ATOM 785 CZ ARG A 53 -13.980 3.679 -5.949 1.00 0.00 C ATOM 786 NH1 ARG A 53 -14.875 4.447 -6.554 1.00 0.00 N ATOM 787 NH2 ARG A 53 -13.634 2.518 -6.491 1.00 0.00 N ATOM 0 H ARG A 53 -11.496 7.502 -0.902 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.969 4.767 -1.415 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.815 7.190 -2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.243 5.799 -3.875 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -12.952 4.472 -2.345 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.679 6.051 -2.121 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -14.830 5.404 -4.005 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.455 6.164 -4.782 1.00 0.00 H new ATOM 0 HE ARG A 53 -12.742 3.456 -4.367 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -15.142 5.341 -6.142 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -15.297 4.144 -7.432 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -12.944 1.925 -6.030 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -14.058 2.218 -7.369 1.00 0.00 H new ATOM 801 N LYS A 54 -8.622 6.897 -2.164 1.00 0.00 N ATOM 802 CA LYS A 54 -7.240 7.028 -2.611 1.00 0.00 C ATOM 803 C LYS A 54 -6.290 6.315 -1.654 1.00 0.00 C ATOM 804 O LYS A 54 -5.339 5.661 -2.083 1.00 0.00 O ATOM 805 CB LYS A 54 -6.856 8.505 -2.721 1.00 0.00 C ATOM 806 CG LYS A 54 -5.563 8.741 -3.483 1.00 0.00 C ATOM 807 CD LYS A 54 -5.812 8.885 -4.975 1.00 0.00 C ATOM 808 CE LYS A 54 -4.702 9.675 -5.651 1.00 0.00 C ATOM 809 NZ LYS A 54 -3.475 8.855 -5.843 1.00 0.00 N ATOM 0 H LYS A 54 -9.012 7.743 -1.747 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.156 6.563 -3.593 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.663 9.046 -3.215 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.759 8.922 -1.719 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.077 9.641 -3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.879 7.911 -3.306 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.886 7.897 -5.430 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -6.767 9.384 -5.139 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.051 10.037 -6.618 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.462 10.552 -5.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.742 9.430 -6.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.127 8.530 -4.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.697 8.032 -6.438 1.00 0.00 H new ATOM 823 N TRP A 55 -6.554 6.443 -0.360 1.00 0.00 N ATOM 824 CA TRP A 55 -5.723 5.809 0.657 1.00 0.00 C ATOM 825 C TRP A 55 -5.548 4.323 0.367 1.00 0.00 C ATOM 826 O TRP A 55 -4.429 3.809 0.361 1.00 0.00 O ATOM 827 CB TRP A 55 -6.339 6.001 2.043 1.00 0.00 C ATOM 828 CG TRP A 55 -5.519 5.404 3.146 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.589 6.043 3.915 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.556 4.047 3.603 1.00 0.00 C ATOM 831 NE1 TRP A 55 -4.044 5.165 4.821 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.622 3.935 4.651 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.289 2.918 3.230 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.402 2.737 5.327 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.070 1.730 3.901 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.133 1.647 4.940 1.00 0.00 C ATOM 0 H TRP A 55 -7.338 6.980 0.011 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.742 6.283 0.635 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.467 7.067 2.231 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.333 5.554 2.056 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -4.321 7.085 3.825 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.326 5.392 5.508 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.014 2.973 2.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.680 2.671 6.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.630 0.851 3.620 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.985 0.704 5.445 1.00 0.00 H new ATOM 847 N PHE A 56 -6.660 3.636 0.127 1.00 0.00 N ATOM 848 CA PHE A 56 -6.629 2.207 -0.162 1.00 0.00 C ATOM 849 C PHE A 56 -5.513 1.876 -1.150 1.00 0.00 C ATOM 850 O PHE A 56 -4.867 0.834 -1.047 1.00 0.00 O ATOM 851 CB PHE A 56 -7.976 1.750 -0.726 1.00 0.00 C ATOM 852 CG PHE A 56 -8.948 1.307 0.329 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.413 2.201 1.281 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.397 -0.003 0.371 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.308 1.798 2.253 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.293 -0.412 1.342 1.00 0.00 C ATOM 857 CZ PHE A 56 -10.748 0.488 2.285 1.00 0.00 C ATOM 0 H PHE A 56 -7.594 4.046 0.127 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.434 1.677 0.770 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.418 2.567 -1.296 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.809 0.929 -1.423 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -9.071 3.225 1.263 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.044 -0.713 -0.362 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.664 2.506 2.987 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -10.637 -1.436 1.363 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.446 0.169 3.045 1.00 0.00 H new ATOM 867 N SER A 57 -5.294 2.771 -2.108 1.00 0.00 N ATOM 868 CA SER A 57 -4.261 2.574 -3.116 1.00 0.00 C ATOM 869 C SER A 57 -2.870 2.650 -2.493 1.00 0.00 C ATOM 870 O SER A 57 -1.983 1.867 -2.830 1.00 0.00 O ATOM 871 CB SER A 57 -4.393 3.620 -4.225 1.00 0.00 C ATOM 872 OG SER A 57 -5.575 3.417 -4.980 1.00 0.00 O ATOM 0 H SER A 57 -5.819 3.640 -2.207 1.00 0.00 H new ATOM 0 HA SER A 57 -4.394 1.581 -3.545 1.00 0.00 H new ATOM 0 HB2 SER A 57 -4.404 4.618 -3.788 1.00 0.00 H new ATOM 0 HB3 SER A 57 -3.525 3.569 -4.882 1.00 0.00 H new ATOM 0 HG SER A 57 -5.637 4.099 -5.681 1.00 0.00 H new ATOM 878 N ASP A 58 -2.690 3.599 -1.581 1.00 0.00 N ATOM 879 CA ASP A 58 -1.409 3.780 -0.908 1.00 0.00 C ATOM 880 C ASP A 58 -0.979 2.496 -0.205 1.00 0.00 C ATOM 881 O ASP A 58 0.082 1.943 -0.495 1.00 0.00 O ATOM 882 CB ASP A 58 -1.496 4.924 0.103 1.00 0.00 C ATOM 883 CG ASP A 58 -1.287 6.282 -0.539 1.00 0.00 C ATOM 884 OD1 ASP A 58 -0.336 6.419 -1.337 1.00 0.00 O ATOM 885 OD2 ASP A 58 -2.074 7.205 -0.244 1.00 0.00 O ATOM 0 H ASP A 58 -3.415 4.255 -1.291 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.663 4.029 -1.662 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -2.471 4.902 0.589 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -0.748 4.775 0.882 1.00 0.00 H new ATOM 890 N ARG A 59 -1.810 2.027 0.721 1.00 0.00 N ATOM 891 CA ARG A 59 -1.515 0.809 1.465 1.00 0.00 C ATOM 892 C ARG A 59 -1.159 -0.334 0.520 1.00 0.00 C ATOM 893 O ARG A 59 -0.238 -1.108 0.785 1.00 0.00 O ATOM 894 CB ARG A 59 -2.711 0.415 2.333 1.00 0.00 C ATOM 895 CG ARG A 59 -2.618 -0.995 2.893 1.00 0.00 C ATOM 896 CD ARG A 59 -1.559 -1.094 3.980 1.00 0.00 C ATOM 897 NE ARG A 59 -1.888 -0.272 5.142 1.00 0.00 N ATOM 898 CZ ARG A 59 -0.989 0.150 6.023 1.00 0.00 C ATOM 899 NH1 ARG A 59 0.289 -0.172 5.876 1.00 0.00 N ATOM 900 NH2 ARG A 59 -1.366 0.895 7.054 1.00 0.00 N ATOM 0 H ARG A 59 -2.692 2.472 0.973 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.657 1.005 2.108 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.797 1.120 3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.623 0.503 1.742 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -3.586 -1.291 3.298 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -2.382 -1.692 2.089 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.454 -2.134 4.290 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -0.595 -0.782 3.577 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.863 -0.008 5.284 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.583 -0.745 5.085 1.00 0.00 H new ATOM 0 HH12 ARG A 59 0.978 0.153 6.554 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.348 1.144 7.171 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -0.674 1.218 7.730 1.00 0.00 H new ATOM 914 N ARG A 60 -1.894 -0.435 -0.583 1.00 0.00 N ATOM 915 CA ARG A 60 -1.657 -1.484 -1.566 1.00 0.00 C ATOM 916 C ARG A 60 -0.277 -1.334 -2.199 1.00 0.00 C ATOM 917 O ARG A 60 0.479 -2.301 -2.300 1.00 0.00 O ATOM 918 CB ARG A 60 -2.734 -1.447 -2.652 1.00 0.00 C ATOM 919 CG ARG A 60 -4.037 -2.114 -2.240 1.00 0.00 C ATOM 920 CD ARG A 60 -4.775 -2.683 -3.441 1.00 0.00 C ATOM 921 NE ARG A 60 -5.897 -3.528 -3.043 1.00 0.00 N ATOM 922 CZ ARG A 60 -6.504 -4.378 -3.864 1.00 0.00 C ATOM 923 NH1 ARG A 60 -6.100 -4.495 -5.122 1.00 0.00 N ATOM 924 NH2 ARG A 60 -7.520 -5.114 -3.428 1.00 0.00 N ATOM 0 H ARG A 60 -2.659 0.198 -0.818 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.700 -2.445 -1.053 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.935 -0.409 -2.918 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -2.352 -1.937 -3.548 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -3.829 -2.912 -1.528 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.673 -1.390 -1.731 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.140 -1.866 -4.063 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -4.082 -3.263 -4.051 1.00 0.00 H new ATOM 0 HE ARG A 60 -6.233 -3.462 -2.082 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -5.321 -3.931 -5.462 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -6.568 -5.149 -5.749 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -7.835 -5.027 -2.462 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -7.985 -5.766 -4.059 1.00 0.00 H new ATOM 938 N TYR A 61 0.045 -0.117 -2.623 1.00 0.00 N ATOM 939 CA TYR A 61 1.333 0.158 -3.249 1.00 0.00 C ATOM 940 C TYR A 61 2.462 -0.551 -2.507 1.00 0.00 C ATOM 941 O TYR A 61 3.281 -1.241 -3.113 1.00 0.00 O ATOM 942 CB TYR A 61 1.596 1.664 -3.282 1.00 0.00 C ATOM 943 CG TYR A 61 3.018 2.023 -3.648 1.00 0.00 C ATOM 944 CD1 TYR A 61 4.031 1.987 -2.698 1.00 0.00 C ATOM 945 CD2 TYR A 61 3.349 2.400 -4.944 1.00 0.00 C ATOM 946 CE1 TYR A 61 5.332 2.314 -3.028 1.00 0.00 C ATOM 947 CE2 TYR A 61 4.647 2.728 -5.283 1.00 0.00 C ATOM 948 CZ TYR A 61 5.635 2.683 -4.321 1.00 0.00 C ATOM 949 OH TYR A 61 6.930 3.011 -4.654 1.00 0.00 O ATOM 0 H TYR A 61 -0.568 0.695 -2.545 1.00 0.00 H new ATOM 0 HA TYR A 61 1.300 -0.221 -4.271 1.00 0.00 H new ATOM 0 HB2 TYR A 61 0.918 2.127 -3.998 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.364 2.086 -2.304 1.00 0.00 H new ATOM 0 HD1 TYR A 61 3.797 1.698 -1.684 1.00 0.00 H new ATOM 0 HD2 TYR A 61 2.578 2.437 -5.699 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.107 2.281 -2.277 1.00 0.00 H new ATOM 0 HE2 TYR A 61 4.887 3.018 -6.295 1.00 0.00 H new ATOM 0 HH TYR A 61 6.974 3.247 -5.604 1.00 0.00 H new