USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=5 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 15 THR OG1 : rot 180:sc= -0.856 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -1.69 K(o=-1.7,f=-3.3!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00235 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -0.335 F(o=-0.97,f=-0.34) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 0.0505 K(o=0.051,f=-1.5) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.235 X(o=-0.24,f=0) USER MOD ----------------------------------------------------------------- ATOM 190 N THR A 15 12.187 -2.944 -3.919 1.00 0.00 N ATOM 191 CA THR A 15 12.834 -1.958 -4.775 1.00 0.00 C ATOM 192 C THR A 15 11.806 -1.055 -5.448 1.00 0.00 C ATOM 193 O THR A 15 10.672 -1.465 -5.692 1.00 0.00 O ATOM 194 CB THR A 15 13.694 -2.634 -5.859 1.00 0.00 C ATOM 195 OG1 THR A 15 12.873 -3.457 -6.694 1.00 0.00 O ATOM 196 CG2 THR A 15 14.793 -3.478 -5.231 1.00 0.00 C ATOM 0 HA THR A 15 13.478 -1.356 -4.133 1.00 0.00 H new ATOM 0 HB THR A 15 14.157 -1.853 -6.462 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.428 -3.882 -7.381 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.387 -3.945 -6.017 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.435 -2.843 -4.620 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.346 -4.251 -4.606 1.00 0.00 H new ATOM 204 N GLN A 16 12.212 0.175 -5.745 1.00 0.00 N ATOM 205 CA GLN A 16 11.324 1.136 -6.391 1.00 0.00 C ATOM 206 C GLN A 16 10.687 0.535 -7.639 1.00 0.00 C ATOM 207 O GLN A 16 9.595 0.934 -8.043 1.00 0.00 O ATOM 208 CB GLN A 16 12.093 2.406 -6.758 1.00 0.00 C ATOM 209 CG GLN A 16 11.230 3.656 -6.775 1.00 0.00 C ATOM 210 CD GLN A 16 11.757 4.718 -7.722 1.00 0.00 C ATOM 211 OE1 GLN A 16 12.433 5.659 -7.303 1.00 0.00 O ATOM 212 NE2 GLN A 16 11.453 4.570 -9.005 1.00 0.00 N ATOM 0 H GLN A 16 13.148 0.530 -5.549 1.00 0.00 H new ATOM 0 HA GLN A 16 10.531 1.390 -5.687 1.00 0.00 H new ATOM 0 HB2 GLN A 16 12.907 2.546 -6.047 1.00 0.00 H new ATOM 0 HB3 GLN A 16 12.547 2.275 -7.740 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.214 3.388 -7.066 1.00 0.00 H new ATOM 0 HG3 GLN A 16 11.175 4.068 -5.768 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.890 3.775 -9.307 1.00 0.00 H new ATOM 0 HE22 GLN A 16 11.782 5.251 -9.689 1.00 0.00 H new ATOM 221 N GLU A 17 11.377 -0.426 -8.246 1.00 0.00 N ATOM 222 CA GLU A 17 10.877 -1.081 -9.450 1.00 0.00 C ATOM 223 C GLU A 17 9.719 -2.017 -9.119 1.00 0.00 C ATOM 224 O GLU A 17 8.829 -2.233 -9.940 1.00 0.00 O ATOM 225 CB GLU A 17 12.000 -1.862 -10.135 1.00 0.00 C ATOM 226 CG GLU A 17 12.847 -1.016 -11.071 1.00 0.00 C ATOM 227 CD GLU A 17 13.715 -1.853 -11.990 1.00 0.00 C ATOM 228 OE1 GLU A 17 13.157 -2.654 -12.769 1.00 0.00 O ATOM 229 OE2 GLU A 17 14.954 -1.708 -11.929 1.00 0.00 O ATOM 0 H GLU A 17 12.283 -0.768 -7.924 1.00 0.00 H new ATOM 0 HA GLU A 17 10.514 -0.310 -10.129 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.644 -2.300 -9.372 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.566 -2.688 -10.698 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.195 -0.382 -11.672 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.481 -0.354 -10.482 1.00 0.00 H new ATOM 236 N GLN A 18 9.739 -2.569 -7.910 1.00 0.00 N ATOM 237 CA GLN A 18 8.692 -3.484 -7.471 1.00 0.00 C ATOM 238 C GLN A 18 7.555 -2.726 -6.796 1.00 0.00 C ATOM 239 O GLN A 18 6.391 -3.118 -6.890 1.00 0.00 O ATOM 240 CB GLN A 18 9.267 -4.528 -6.511 1.00 0.00 C ATOM 241 CG GLN A 18 10.369 -5.376 -7.122 1.00 0.00 C ATOM 242 CD GLN A 18 10.935 -6.390 -6.147 1.00 0.00 C ATOM 243 OE1 GLN A 18 10.897 -6.188 -4.933 1.00 0.00 O ATOM 244 NE2 GLN A 18 11.465 -7.487 -6.674 1.00 0.00 N ATOM 0 H GLN A 18 10.468 -2.399 -7.217 1.00 0.00 H new ATOM 0 HA GLN A 18 8.294 -3.990 -8.351 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.657 -4.021 -5.628 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.462 -5.181 -6.174 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.979 -5.897 -7.996 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.171 -4.726 -7.470 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.475 -7.613 -7.686 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.862 -8.204 -6.067 1.00 0.00 H new ATOM 253 N ILE A 19 7.898 -1.638 -6.114 1.00 0.00 N ATOM 254 CA ILE A 19 6.906 -0.824 -5.423 1.00 0.00 C ATOM 255 C ILE A 19 5.920 -0.207 -6.409 1.00 0.00 C ATOM 256 O ILE A 19 4.721 -0.140 -6.142 1.00 0.00 O ATOM 257 CB ILE A 19 7.570 0.300 -4.606 1.00 0.00 C ATOM 258 CG1 ILE A 19 8.456 -0.293 -3.508 1.00 0.00 C ATOM 259 CG2 ILE A 19 6.511 1.213 -4.004 1.00 0.00 C ATOM 260 CD1 ILE A 19 9.061 0.748 -2.593 1.00 0.00 C ATOM 0 H ILE A 19 8.856 -1.300 -6.025 1.00 0.00 H new ATOM 0 HA ILE A 19 6.371 -1.487 -4.744 1.00 0.00 H new ATOM 0 HB ILE A 19 8.197 0.892 -5.272 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.866 -0.990 -2.913 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.258 -0.869 -3.970 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.995 2.003 -3.429 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.917 1.658 -4.803 1.00 0.00 H new ATOM 0 HG23 ILE A 19 5.861 0.634 -3.348 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.676 0.257 -1.839 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.678 1.431 -3.177 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.265 1.308 -2.102 1.00 0.00 H new ATOM 272 N GLU A 20 6.434 0.242 -7.550 1.00 0.00 N ATOM 273 CA GLU A 20 5.597 0.853 -8.576 1.00 0.00 C ATOM 274 C GLU A 20 4.489 -0.101 -9.013 1.00 0.00 C ATOM 275 O GLU A 20 3.330 0.294 -9.141 1.00 0.00 O ATOM 276 CB GLU A 20 6.444 1.255 -9.785 1.00 0.00 C ATOM 277 CG GLU A 20 7.379 0.156 -10.264 1.00 0.00 C ATOM 278 CD GLU A 20 8.147 0.548 -11.511 1.00 0.00 C ATOM 279 OE1 GLU A 20 8.498 1.739 -11.644 1.00 0.00 O ATOM 280 OE2 GLU A 20 8.397 -0.338 -12.356 1.00 0.00 O ATOM 0 H GLU A 20 7.425 0.194 -7.787 1.00 0.00 H new ATOM 0 HA GLU A 20 5.138 1.745 -8.150 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.783 1.540 -10.603 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.033 2.136 -9.529 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.084 -0.089 -9.469 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.801 -0.746 -10.466 1.00 0.00 H new ATOM 287 N ALA A 21 4.854 -1.358 -9.241 1.00 0.00 N ATOM 288 CA ALA A 21 3.891 -2.368 -9.663 1.00 0.00 C ATOM 289 C ALA A 21 2.987 -2.781 -8.506 1.00 0.00 C ATOM 290 O ALA A 21 1.827 -3.143 -8.710 1.00 0.00 O ATOM 291 CB ALA A 21 4.613 -3.581 -10.228 1.00 0.00 C ATOM 0 H ALA A 21 5.809 -1.701 -9.141 1.00 0.00 H new ATOM 0 HA ALA A 21 3.265 -1.935 -10.443 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.882 -4.327 -10.539 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.213 -3.280 -11.087 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.263 -4.006 -9.463 1.00 0.00 H new ATOM 297 N LEU A 22 3.523 -2.724 -7.292 1.00 0.00 N ATOM 298 CA LEU A 22 2.764 -3.093 -6.102 1.00 0.00 C ATOM 299 C LEU A 22 1.752 -2.009 -5.744 1.00 0.00 C ATOM 300 O LEU A 22 0.668 -2.302 -5.241 1.00 0.00 O ATOM 301 CB LEU A 22 3.710 -3.332 -4.923 1.00 0.00 C ATOM 302 CG LEU A 22 4.466 -4.661 -4.929 1.00 0.00 C ATOM 303 CD1 LEU A 22 5.800 -4.519 -4.211 1.00 0.00 C ATOM 304 CD2 LEU A 22 3.626 -5.755 -4.286 1.00 0.00 C ATOM 0 H LEU A 22 4.480 -2.426 -7.106 1.00 0.00 H new ATOM 0 HA LEU A 22 2.222 -4.014 -6.318 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.439 -2.522 -4.898 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.132 -3.270 -4.001 1.00 0.00 H new ATOM 0 HG LEU A 22 4.662 -4.942 -5.964 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.324 -5.475 -4.225 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.406 -3.765 -4.714 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.627 -4.215 -3.179 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.180 -6.694 -4.299 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.399 -5.481 -3.255 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.696 -5.874 -4.842 1.00 0.00 H new ATOM 316 N GLU A 23 2.113 -0.758 -6.010 1.00 0.00 N ATOM 317 CA GLU A 23 1.235 0.368 -5.718 1.00 0.00 C ATOM 318 C GLU A 23 0.105 0.457 -6.740 1.00 0.00 C ATOM 319 O GLU A 23 -1.063 0.608 -6.379 1.00 0.00 O ATOM 320 CB GLU A 23 2.032 1.675 -5.706 1.00 0.00 C ATOM 321 CG GLU A 23 2.659 1.994 -4.360 1.00 0.00 C ATOM 322 CD GLU A 23 2.822 3.484 -4.131 1.00 0.00 C ATOM 323 OE1 GLU A 23 3.836 4.047 -4.595 1.00 0.00 O ATOM 324 OE2 GLU A 23 1.938 4.086 -3.487 1.00 0.00 O ATOM 0 H GLU A 23 3.007 -0.499 -6.427 1.00 0.00 H new ATOM 0 HA GLU A 23 0.798 0.209 -4.732 1.00 0.00 H new ATOM 0 HB2 GLU A 23 2.818 1.618 -6.459 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.374 2.495 -5.994 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.041 1.574 -3.567 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.634 1.511 -4.294 1.00 0.00 H new ATOM 331 N LYS A 24 0.461 0.365 -8.016 1.00 0.00 N ATOM 332 CA LYS A 24 -0.521 0.433 -9.091 1.00 0.00 C ATOM 333 C LYS A 24 -1.598 -0.631 -8.914 1.00 0.00 C ATOM 334 O LYS A 24 -2.779 -0.379 -9.155 1.00 0.00 O ATOM 335 CB LYS A 24 0.165 0.257 -10.448 1.00 0.00 C ATOM 336 CG LYS A 24 -0.562 0.944 -11.591 1.00 0.00 C ATOM 337 CD LYS A 24 -0.254 0.284 -12.925 1.00 0.00 C ATOM 338 CE LYS A 24 -1.116 0.853 -14.041 1.00 0.00 C ATOM 339 NZ LYS A 24 -1.135 -0.036 -15.236 1.00 0.00 N ATOM 0 H LYS A 24 1.423 0.243 -8.331 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.995 1.414 -9.053 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.180 0.649 -10.386 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.248 -0.807 -10.669 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.636 0.915 -11.409 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.273 1.994 -11.628 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.799 0.427 -13.168 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.420 -0.790 -12.847 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.134 0.994 -13.677 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.740 1.836 -14.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.733 0.387 -15.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.167 -0.151 -15.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.518 -0.966 -14.971 1.00 0.00 H new ATOM 353 N GLU A 25 -1.185 -1.821 -8.489 1.00 0.00 N ATOM 354 CA GLU A 25 -2.116 -2.923 -8.278 1.00 0.00 C ATOM 355 C GLU A 25 -3.014 -2.654 -7.073 1.00 0.00 C ATOM 356 O GLU A 25 -4.160 -3.100 -7.027 1.00 0.00 O ATOM 357 CB GLU A 25 -1.354 -4.233 -8.076 1.00 0.00 C ATOM 358 CG GLU A 25 -2.256 -5.444 -7.908 1.00 0.00 C ATOM 359 CD GLU A 25 -3.339 -5.516 -8.968 1.00 0.00 C ATOM 360 OE1 GLU A 25 -4.380 -4.846 -8.797 1.00 0.00 O ATOM 361 OE2 GLU A 25 -3.147 -6.241 -9.965 1.00 0.00 O ATOM 0 H GLU A 25 -0.212 -2.046 -8.284 1.00 0.00 H new ATOM 0 HA GLU A 25 -2.743 -3.009 -9.165 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -0.697 -4.396 -8.930 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.717 -4.141 -7.196 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.652 -6.351 -7.948 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.719 -5.413 -6.922 1.00 0.00 H new ATOM 368 N PHE A 26 -2.483 -1.921 -6.099 1.00 0.00 N ATOM 369 CA PHE A 26 -3.235 -1.592 -4.894 1.00 0.00 C ATOM 370 C PHE A 26 -4.294 -0.533 -5.184 1.00 0.00 C ATOM 371 O PHE A 26 -5.417 -0.612 -4.687 1.00 0.00 O ATOM 372 CB PHE A 26 -2.290 -1.097 -3.797 1.00 0.00 C ATOM 373 CG PHE A 26 -2.976 -0.832 -2.488 1.00 0.00 C ATOM 374 CD1 PHE A 26 -3.870 0.219 -2.361 1.00 0.00 C ATOM 375 CD2 PHE A 26 -2.727 -1.632 -1.385 1.00 0.00 C ATOM 376 CE1 PHE A 26 -4.505 0.466 -1.157 1.00 0.00 C ATOM 377 CE2 PHE A 26 -3.359 -1.391 -0.180 1.00 0.00 C ATOM 378 CZ PHE A 26 -4.248 -0.340 -0.066 1.00 0.00 C ATOM 0 H PHE A 26 -1.535 -1.544 -6.121 1.00 0.00 H new ATOM 0 HA PHE A 26 -3.737 -2.497 -4.552 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.505 -1.838 -3.643 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.803 -0.182 -4.134 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -4.073 0.853 -3.212 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -2.031 -2.454 -1.468 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.200 1.288 -1.071 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -3.158 -2.024 0.672 1.00 0.00 H new ATOM 0 HZ PHE A 26 -4.741 -0.149 0.875 1.00 0.00 H new ATOM 388 N GLU A 27 -3.927 0.456 -5.992 1.00 0.00 N ATOM 389 CA GLU A 27 -4.846 1.532 -6.348 1.00 0.00 C ATOM 390 C GLU A 27 -6.112 0.975 -6.990 1.00 0.00 C ATOM 391 O GLU A 27 -7.190 1.559 -6.871 1.00 0.00 O ATOM 392 CB GLU A 27 -4.166 2.517 -7.302 1.00 0.00 C ATOM 393 CG GLU A 27 -3.113 3.384 -6.633 1.00 0.00 C ATOM 394 CD GLU A 27 -3.717 4.443 -5.731 1.00 0.00 C ATOM 395 OE1 GLU A 27 -4.074 5.524 -6.243 1.00 0.00 O ATOM 396 OE2 GLU A 27 -3.831 4.190 -4.513 1.00 0.00 O ATOM 0 H GLU A 27 -3.001 0.535 -6.412 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.125 2.056 -5.434 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.702 1.960 -8.116 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.925 3.160 -7.748 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -2.445 2.752 -6.048 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.506 3.867 -7.398 1.00 0.00 H new ATOM 403 N ARG A 28 -5.974 -0.157 -7.672 1.00 0.00 N ATOM 404 CA ARG A 28 -7.108 -0.792 -8.336 1.00 0.00 C ATOM 405 C ARG A 28 -7.843 -1.726 -7.380 1.00 0.00 C ATOM 406 O ARG A 28 -9.068 -1.677 -7.265 1.00 0.00 O ATOM 407 CB ARG A 28 -6.635 -1.571 -9.565 1.00 0.00 C ATOM 408 CG ARG A 28 -7.724 -1.792 -10.601 1.00 0.00 C ATOM 409 CD ARG A 28 -8.215 -0.476 -11.183 1.00 0.00 C ATOM 410 NE ARG A 28 -8.975 -0.671 -12.415 1.00 0.00 N ATOM 411 CZ ARG A 28 -9.378 0.325 -13.195 1.00 0.00 C ATOM 412 NH1 ARG A 28 -9.095 1.580 -12.874 1.00 0.00 N ATOM 413 NH2 ARG A 28 -10.064 0.067 -14.301 1.00 0.00 N ATOM 0 H ARG A 28 -5.090 -0.654 -7.780 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.797 -0.009 -8.654 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.807 -1.034 -10.029 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.248 -2.538 -9.245 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -7.343 -2.425 -11.402 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.559 -2.323 -10.145 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.839 0.034 -10.449 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.362 0.173 -11.382 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.209 -1.625 -12.691 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -8.566 1.783 -12.026 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.406 2.343 -13.475 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.282 -0.897 -14.553 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -10.373 0.833 -14.900 1.00 0.00 H new ATOM 427 N THR A 29 -7.087 -2.580 -6.696 1.00 0.00 N ATOM 428 CA THR A 29 -7.666 -3.527 -5.751 1.00 0.00 C ATOM 429 C THR A 29 -6.810 -3.645 -4.496 1.00 0.00 C ATOM 430 O THR A 29 -5.622 -3.961 -4.571 1.00 0.00 O ATOM 431 CB THR A 29 -7.828 -4.922 -6.382 1.00 0.00 C ATOM 432 OG1 THR A 29 -8.332 -5.844 -5.411 1.00 0.00 O ATOM 433 CG2 THR A 29 -6.500 -5.426 -6.928 1.00 0.00 C ATOM 0 H THR A 29 -6.072 -2.635 -6.779 1.00 0.00 H new ATOM 0 HA THR A 29 -8.649 -3.142 -5.481 1.00 0.00 H new ATOM 0 HB THR A 29 -8.536 -4.843 -7.207 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.433 -6.728 -5.821 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.639 -6.413 -7.369 1.00 0.00 H new ATOM 0 HG22 THR A 29 -6.134 -4.737 -7.689 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.774 -5.490 -6.117 1.00 0.00 H new ATOM 441 N HIS A 30 -7.419 -3.390 -3.342 1.00 0.00 N ATOM 442 CA HIS A 30 -6.711 -3.470 -2.070 1.00 0.00 C ATOM 443 C HIS A 30 -6.510 -4.924 -1.650 1.00 0.00 C ATOM 444 O HIS A 30 -5.756 -5.213 -0.720 1.00 0.00 O ATOM 445 CB HIS A 30 -7.481 -2.715 -0.985 1.00 0.00 C ATOM 446 CG HIS A 30 -7.601 -1.246 -1.249 1.00 0.00 C ATOM 447 ND1 HIS A 30 -7.420 -0.533 -2.385 1.00 0.00 N flip ATOM 448 CD2 HIS A 30 -7.943 -0.332 -0.274 1.00 0.00 C flip ATOM 449 CE1 HIS A 30 -7.655 0.786 -2.079 1.00 0.00 C flip ATOM 450 NE2 HIS A 30 -7.970 0.879 -0.800 1.00 0.00 N flip ATOM 0 H HIS A 30 -8.401 -3.126 -3.262 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.732 -3.009 -2.198 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -8.480 -3.143 -0.895 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.983 -2.864 -0.027 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -7.158 -0.905 -3.298 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.155 -0.570 0.758 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -7.592 1.612 -2.772 1.00 0.00 H new ATOM 459 N TYR A 31 -7.191 -5.832 -2.340 1.00 0.00 N ATOM 460 CA TYR A 31 -7.090 -7.255 -2.037 1.00 0.00 C ATOM 461 C TYR A 31 -6.884 -8.070 -3.309 1.00 0.00 C ATOM 462 O TYR A 31 -7.821 -8.637 -3.873 1.00 0.00 O ATOM 463 CB TYR A 31 -8.347 -7.733 -1.308 1.00 0.00 C ATOM 464 CG TYR A 31 -8.705 -6.894 -0.102 1.00 0.00 C ATOM 465 CD1 TYR A 31 -7.823 -6.765 0.964 1.00 0.00 C ATOM 466 CD2 TYR A 31 -9.924 -6.232 -0.029 1.00 0.00 C ATOM 467 CE1 TYR A 31 -8.146 -6.000 2.069 1.00 0.00 C ATOM 468 CE2 TYR A 31 -10.254 -5.463 1.070 1.00 0.00 C ATOM 469 CZ TYR A 31 -9.362 -5.351 2.117 1.00 0.00 C ATOM 470 OH TYR A 31 -9.688 -4.587 3.215 1.00 0.00 O ATOM 0 H TYR A 31 -7.819 -5.608 -3.112 1.00 0.00 H new ATOM 0 HA TYR A 31 -6.225 -7.402 -1.390 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -9.185 -7.728 -2.005 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.202 -8.766 -0.991 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.869 -7.271 0.929 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -10.626 -6.320 -0.845 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -7.450 -5.911 2.890 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.205 -4.952 1.110 1.00 0.00 H new ATOM 0 HH TYR A 31 -10.578 -4.197 3.090 1.00 0.00 H new ATOM 480 N PRO A 32 -5.627 -8.132 -3.774 1.00 0.00 N ATOM 481 CA PRO A 32 -5.267 -8.876 -4.986 1.00 0.00 C ATOM 482 C PRO A 32 -5.375 -10.385 -4.792 1.00 0.00 C ATOM 483 O PRO A 32 -4.544 -10.995 -4.118 1.00 0.00 O ATOM 484 CB PRO A 32 -3.812 -8.471 -5.231 1.00 0.00 C ATOM 485 CG PRO A 32 -3.295 -8.083 -3.889 1.00 0.00 C ATOM 486 CD PRO A 32 -4.461 -7.482 -3.154 1.00 0.00 C ATOM 0 HA PRO A 32 -5.933 -8.648 -5.818 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.237 -9.295 -5.653 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.745 -7.642 -5.936 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -2.903 -8.949 -3.357 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -2.478 -7.367 -3.978 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.409 -7.685 -2.084 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.495 -6.399 -3.272 1.00 0.00 H new ATOM 494 N ASP A 33 -6.402 -10.982 -5.388 1.00 0.00 N ATOM 495 CA ASP A 33 -6.616 -12.420 -5.282 1.00 0.00 C ATOM 496 C ASP A 33 -5.439 -13.190 -5.871 1.00 0.00 C ATOM 497 O ASP A 33 -4.464 -12.597 -6.334 1.00 0.00 O ATOM 498 CB ASP A 33 -7.910 -12.817 -5.994 1.00 0.00 C ATOM 499 CG ASP A 33 -9.146 -12.456 -5.194 1.00 0.00 C ATOM 500 OD1 ASP A 33 -9.592 -11.292 -5.287 1.00 0.00 O ATOM 501 OD2 ASP A 33 -9.667 -13.334 -4.474 1.00 0.00 O ATOM 0 H ASP A 33 -7.099 -10.492 -5.949 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.699 -12.674 -4.225 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.953 -12.324 -6.965 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.903 -13.891 -6.182 1.00 0.00 H new ATOM 506 N VAL A 34 -5.536 -14.516 -5.853 1.00 0.00 N ATOM 507 CA VAL A 34 -4.479 -15.367 -6.386 1.00 0.00 C ATOM 508 C VAL A 34 -4.179 -15.025 -7.841 1.00 0.00 C ATOM 509 O VAL A 34 -3.031 -15.090 -8.281 1.00 0.00 O ATOM 510 CB VAL A 34 -4.856 -16.858 -6.287 1.00 0.00 C ATOM 511 CG1 VAL A 34 -6.047 -17.167 -7.181 1.00 0.00 C ATOM 512 CG2 VAL A 34 -3.666 -17.733 -6.649 1.00 0.00 C ATOM 0 H VAL A 34 -6.336 -15.024 -5.475 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.590 -15.184 -5.783 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.138 -17.077 -5.257 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -6.299 -18.224 -7.098 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.901 -16.565 -6.871 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.796 -16.934 -8.216 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.950 -18.783 -6.574 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.351 -17.515 -7.669 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.843 -17.530 -5.964 1.00 0.00 H new ATOM 522 N PHE A 35 -5.219 -14.659 -8.583 1.00 0.00 N ATOM 523 CA PHE A 35 -5.068 -14.307 -9.990 1.00 0.00 C ATOM 524 C PHE A 35 -4.290 -13.003 -10.143 1.00 0.00 C ATOM 525 O PHE A 35 -3.720 -12.729 -11.199 1.00 0.00 O ATOM 526 CB PHE A 35 -6.439 -14.177 -10.656 1.00 0.00 C ATOM 527 CG PHE A 35 -7.026 -15.494 -11.082 1.00 0.00 C ATOM 528 CD1 PHE A 35 -6.278 -16.391 -11.827 1.00 0.00 C ATOM 529 CD2 PHE A 35 -8.324 -15.832 -10.738 1.00 0.00 C ATOM 530 CE1 PHE A 35 -6.814 -17.602 -12.220 1.00 0.00 C ATOM 531 CE2 PHE A 35 -8.865 -17.042 -11.128 1.00 0.00 C ATOM 532 CZ PHE A 35 -8.110 -17.928 -11.872 1.00 0.00 C ATOM 0 H PHE A 35 -6.175 -14.598 -8.233 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.509 -15.104 -10.480 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.125 -13.689 -9.964 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.351 -13.529 -11.528 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.264 -16.141 -12.104 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -8.920 -15.142 -10.159 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -6.220 -18.293 -12.799 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.878 -17.295 -10.851 1.00 0.00 H new ATOM 0 HZ PHE A 35 -8.532 -18.873 -12.181 1.00 0.00 H new ATOM 542 N ALA A 36 -4.273 -12.203 -9.082 1.00 0.00 N ATOM 543 CA ALA A 36 -3.565 -10.929 -9.097 1.00 0.00 C ATOM 544 C ALA A 36 -2.153 -11.079 -8.540 1.00 0.00 C ATOM 545 O ALA A 36 -1.183 -10.632 -9.153 1.00 0.00 O ATOM 546 CB ALA A 36 -4.339 -9.886 -8.306 1.00 0.00 C ATOM 0 H ALA A 36 -4.742 -12.415 -8.201 1.00 0.00 H new ATOM 0 HA ALA A 36 -3.485 -10.598 -10.132 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.799 -8.940 -8.326 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -5.325 -9.750 -8.750 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.449 -10.220 -7.274 1.00 0.00 H new ATOM 552 N ARG A 37 -2.046 -11.708 -7.375 1.00 0.00 N ATOM 553 CA ARG A 37 -0.753 -11.914 -6.734 1.00 0.00 C ATOM 554 C ARG A 37 0.165 -12.752 -7.619 1.00 0.00 C ATOM 555 O ARG A 37 1.356 -12.467 -7.741 1.00 0.00 O ATOM 556 CB ARG A 37 -0.934 -12.599 -5.378 1.00 0.00 C ATOM 557 CG ARG A 37 -1.350 -11.648 -4.267 1.00 0.00 C ATOM 558 CD ARG A 37 -0.861 -12.129 -2.910 1.00 0.00 C ATOM 559 NE ARG A 37 -1.729 -13.160 -2.348 1.00 0.00 N ATOM 560 CZ ARG A 37 -2.833 -12.897 -1.658 1.00 0.00 C ATOM 561 NH1 ARG A 37 -3.202 -11.640 -1.446 1.00 0.00 N ATOM 562 NH2 ARG A 37 -3.571 -13.890 -1.179 1.00 0.00 N ATOM 0 H ARG A 37 -2.839 -12.084 -6.855 1.00 0.00 H new ATOM 0 HA ARG A 37 -0.293 -10.938 -6.582 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -1.685 -13.383 -5.474 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.001 -13.085 -5.098 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.949 -10.654 -4.468 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.436 -11.557 -4.252 1.00 0.00 H new ATOM 0 HD2 ARG A 37 0.151 -12.522 -3.008 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -0.810 -11.284 -2.223 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.473 -14.137 -2.493 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -2.637 -10.874 -1.813 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.050 -11.440 -0.916 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.291 -14.857 -1.340 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -4.418 -13.686 -0.649 1.00 0.00 H new ATOM 576 N GLU A 38 -0.398 -13.788 -8.235 1.00 0.00 N ATOM 577 CA GLU A 38 0.370 -14.667 -9.107 1.00 0.00 C ATOM 578 C GLU A 38 0.914 -13.901 -10.310 1.00 0.00 C ATOM 579 O GLU A 38 2.122 -13.868 -10.543 1.00 0.00 O ATOM 580 CB GLU A 38 -0.496 -15.835 -9.582 1.00 0.00 C ATOM 581 CG GLU A 38 -0.674 -16.925 -8.537 1.00 0.00 C ATOM 582 CD GLU A 38 -1.238 -18.206 -9.121 1.00 0.00 C ATOM 583 OE1 GLU A 38 -2.284 -18.138 -9.800 1.00 0.00 O ATOM 584 OE2 GLU A 38 -0.635 -19.276 -8.897 1.00 0.00 O ATOM 0 H GLU A 38 -1.383 -14.038 -8.145 1.00 0.00 H new ATOM 0 HA GLU A 38 1.212 -15.057 -8.535 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -1.476 -15.456 -9.870 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -0.047 -16.269 -10.475 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.288 -17.136 -8.070 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.338 -16.565 -7.751 1.00 0.00 H new ATOM 591 N ARG A 39 0.012 -13.289 -11.070 1.00 0.00 N ATOM 592 CA ARG A 39 0.400 -12.525 -12.250 1.00 0.00 C ATOM 593 C ARG A 39 1.439 -11.465 -11.895 1.00 0.00 C ATOM 594 O ARG A 39 2.438 -11.301 -12.596 1.00 0.00 O ATOM 595 CB ARG A 39 -0.826 -11.860 -12.879 1.00 0.00 C ATOM 596 CG ARG A 39 -1.565 -12.752 -13.863 1.00 0.00 C ATOM 597 CD ARG A 39 -2.314 -11.935 -14.903 1.00 0.00 C ATOM 598 NE ARG A 39 -3.480 -12.644 -15.422 1.00 0.00 N ATOM 599 CZ ARG A 39 -4.147 -12.267 -16.507 1.00 0.00 C ATOM 600 NH1 ARG A 39 -3.764 -11.194 -17.185 1.00 0.00 N ATOM 601 NH2 ARG A 39 -5.199 -12.965 -16.917 1.00 0.00 N ATOM 0 H ARG A 39 -0.992 -13.307 -10.890 1.00 0.00 H new ATOM 0 HA ARG A 39 0.841 -13.215 -12.969 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.512 -11.560 -12.087 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.513 -10.950 -13.391 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.855 -13.413 -14.360 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -2.267 -13.387 -13.323 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.631 -10.990 -14.462 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.642 -11.692 -15.726 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.800 -13.475 -14.924 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.955 -10.656 -16.874 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.278 -10.907 -18.018 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.496 -13.792 -16.399 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -5.710 -12.675 -17.750 1.00 0.00 H new ATOM 615 N LEU A 40 1.197 -10.751 -10.801 1.00 0.00 N ATOM 616 CA LEU A 40 2.113 -9.706 -10.353 1.00 0.00 C ATOM 617 C LEU A 40 3.444 -10.303 -9.909 1.00 0.00 C ATOM 618 O LEU A 40 4.505 -9.731 -10.157 1.00 0.00 O ATOM 619 CB LEU A 40 1.487 -8.913 -9.204 1.00 0.00 C ATOM 620 CG LEU A 40 1.947 -7.462 -9.062 1.00 0.00 C ATOM 621 CD1 LEU A 40 1.079 -6.542 -9.907 1.00 0.00 C ATOM 622 CD2 LEU A 40 1.918 -7.032 -7.602 1.00 0.00 C ATOM 0 H LEU A 40 0.376 -10.876 -10.208 1.00 0.00 H new ATOM 0 HA LEU A 40 2.300 -9.035 -11.191 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.405 -8.919 -9.332 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.701 -9.434 -8.271 1.00 0.00 H new ATOM 0 HG LEU A 40 2.974 -7.391 -9.420 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.421 -5.513 -9.793 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.151 -6.835 -10.954 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.042 -6.618 -9.579 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.249 -5.997 -7.521 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.902 -7.120 -7.217 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.583 -7.672 -7.021 1.00 0.00 H new ATOM 634 N ALA A 41 3.379 -11.457 -9.252 1.00 0.00 N ATOM 635 CA ALA A 41 4.580 -12.134 -8.778 1.00 0.00 C ATOM 636 C ALA A 41 5.667 -12.139 -9.847 1.00 0.00 C ATOM 637 O ALA A 41 6.845 -11.944 -9.550 1.00 0.00 O ATOM 638 CB ALA A 41 4.250 -13.557 -8.352 1.00 0.00 C ATOM 0 H ALA A 41 2.508 -11.942 -9.036 1.00 0.00 H new ATOM 0 HA ALA A 41 4.959 -11.586 -7.915 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.156 -14.051 -8.000 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.514 -13.535 -7.549 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.844 -14.106 -9.201 1.00 0.00 H new ATOM 644 N ALA A 42 5.263 -12.363 -11.093 1.00 0.00 N ATOM 645 CA ALA A 42 6.202 -12.391 -12.207 1.00 0.00 C ATOM 646 C ALA A 42 6.401 -10.998 -12.795 1.00 0.00 C ATOM 647 O ALA A 42 7.366 -10.748 -13.516 1.00 0.00 O ATOM 648 CB ALA A 42 5.719 -13.354 -13.281 1.00 0.00 C ATOM 0 H ALA A 42 4.291 -12.528 -11.356 1.00 0.00 H new ATOM 0 HA ALA A 42 7.164 -12.738 -11.829 1.00 0.00 H new ATOM 0 HB1 ALA A 42 6.430 -13.364 -14.107 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.636 -14.356 -12.861 1.00 0.00 H new ATOM 0 HB3 ALA A 42 4.744 -13.032 -13.646 1.00 0.00 H new ATOM 654 N LYS A 43 5.481 -10.092 -12.481 1.00 0.00 N ATOM 655 CA LYS A 43 5.554 -8.723 -12.976 1.00 0.00 C ATOM 656 C LYS A 43 6.652 -7.944 -12.261 1.00 0.00 C ATOM 657 O LYS A 43 7.254 -7.034 -12.833 1.00 0.00 O ATOM 658 CB LYS A 43 4.209 -8.018 -12.789 1.00 0.00 C ATOM 659 CG LYS A 43 4.194 -6.588 -13.302 1.00 0.00 C ATOM 660 CD LYS A 43 2.784 -6.133 -13.641 1.00 0.00 C ATOM 661 CE LYS A 43 2.654 -4.620 -13.562 1.00 0.00 C ATOM 662 NZ LYS A 43 1.554 -4.111 -14.426 1.00 0.00 N ATOM 0 H LYS A 43 4.675 -10.282 -11.885 1.00 0.00 H new ATOM 0 HA LYS A 43 5.792 -8.760 -14.039 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.435 -8.588 -13.304 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.953 -8.018 -11.730 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.620 -5.925 -12.549 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.825 -6.511 -14.187 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.523 -6.470 -14.644 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.076 -6.597 -12.954 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.470 -4.325 -12.529 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.595 -4.159 -13.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.499 -3.076 -14.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.742 -4.370 -15.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.652 -4.531 -14.123 1.00 0.00 H new ATOM 676 N ILE A 44 6.909 -8.306 -11.009 1.00 0.00 N ATOM 677 CA ILE A 44 7.937 -7.642 -10.217 1.00 0.00 C ATOM 678 C ILE A 44 8.972 -8.641 -9.711 1.00 0.00 C ATOM 679 O ILE A 44 9.888 -8.280 -8.971 1.00 0.00 O ATOM 680 CB ILE A 44 7.329 -6.897 -9.015 1.00 0.00 C ATOM 681 CG1 ILE A 44 6.262 -7.760 -8.339 1.00 0.00 C ATOM 682 CG2 ILE A 44 6.738 -5.568 -9.460 1.00 0.00 C ATOM 683 CD1 ILE A 44 5.512 -7.043 -7.238 1.00 0.00 C ATOM 0 H ILE A 44 6.419 -9.056 -10.521 1.00 0.00 H new ATOM 0 HA ILE A 44 8.423 -6.920 -10.873 1.00 0.00 H new ATOM 0 HB ILE A 44 8.120 -6.697 -8.292 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.550 -8.098 -9.092 1.00 0.00 H new ATOM 0 HG13 ILE A 44 6.735 -8.650 -7.925 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.312 -5.053 -8.599 1.00 0.00 H new ATOM 0 HG22 ILE A 44 7.521 -4.951 -9.901 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.957 -5.746 -10.199 1.00 0.00 H new ATOM 0 HD11 ILE A 44 4.772 -7.716 -6.804 1.00 0.00 H new ATOM 0 HD12 ILE A 44 6.213 -6.728 -6.465 1.00 0.00 H new ATOM 0 HD13 ILE A 44 5.010 -6.168 -7.650 1.00 0.00 H new ATOM 695 N ASP A 45 8.821 -9.898 -10.115 1.00 0.00 N ATOM 696 CA ASP A 45 9.744 -10.949 -9.705 1.00 0.00 C ATOM 697 C ASP A 45 9.747 -11.108 -8.187 1.00 0.00 C ATOM 698 O ASP A 45 10.806 -11.146 -7.559 1.00 0.00 O ATOM 699 CB ASP A 45 11.157 -10.638 -10.200 1.00 0.00 C ATOM 700 CG ASP A 45 11.424 -11.207 -11.581 1.00 0.00 C ATOM 701 OD1 ASP A 45 10.867 -12.277 -11.900 1.00 0.00 O ATOM 702 OD2 ASP A 45 12.193 -10.581 -12.342 1.00 0.00 O ATOM 0 H ASP A 45 8.068 -10.213 -10.726 1.00 0.00 H new ATOM 0 HA ASP A 45 9.410 -11.886 -10.150 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.302 -9.558 -10.221 1.00 0.00 H new ATOM 0 HB3 ASP A 45 11.883 -11.044 -9.496 1.00 0.00 H new ATOM 707 N LEU A 46 8.557 -11.200 -7.606 1.00 0.00 N ATOM 708 CA LEU A 46 8.422 -11.354 -6.161 1.00 0.00 C ATOM 709 C LEU A 46 7.548 -12.557 -5.821 1.00 0.00 C ATOM 710 O LEU A 46 6.651 -12.936 -6.574 1.00 0.00 O ATOM 711 CB LEU A 46 7.826 -10.086 -5.546 1.00 0.00 C ATOM 712 CG LEU A 46 8.818 -8.974 -5.206 1.00 0.00 C ATOM 713 CD1 LEU A 46 8.086 -7.670 -4.927 1.00 0.00 C ATOM 714 CD2 LEU A 46 9.676 -9.372 -4.014 1.00 0.00 C ATOM 0 H LEU A 46 7.672 -11.171 -8.112 1.00 0.00 H new ATOM 0 HA LEU A 46 9.415 -11.520 -5.744 1.00 0.00 H new ATOM 0 HB2 LEU A 46 7.085 -9.685 -6.237 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.295 -10.363 -4.635 1.00 0.00 H new ATOM 0 HG LEU A 46 9.472 -8.822 -6.065 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.809 -6.891 -4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.516 -7.377 -5.809 1.00 0.00 H new ATOM 0 HD13 LEU A 46 7.407 -7.807 -4.085 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.377 -8.569 -3.786 1.00 0.00 H new ATOM 0 HD22 LEU A 46 9.037 -9.553 -3.150 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.230 -10.280 -4.252 1.00 0.00 H new ATOM 726 N PRO A 47 7.812 -13.170 -4.658 1.00 0.00 N ATOM 727 CA PRO A 47 7.059 -14.337 -4.190 1.00 0.00 C ATOM 728 C PRO A 47 5.630 -13.984 -3.791 1.00 0.00 C ATOM 729 O PRO A 47 5.397 -12.994 -3.098 1.00 0.00 O ATOM 730 CB PRO A 47 7.854 -14.807 -2.969 1.00 0.00 C ATOM 731 CG PRO A 47 8.560 -13.588 -2.485 1.00 0.00 C ATOM 732 CD PRO A 47 8.866 -12.773 -3.711 1.00 0.00 C ATOM 0 HA PRO A 47 6.958 -15.094 -4.967 1.00 0.00 H new ATOM 0 HB2 PRO A 47 7.196 -15.215 -2.201 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.560 -15.594 -3.235 1.00 0.00 H new ATOM 0 HG2 PRO A 47 7.937 -13.027 -1.789 1.00 0.00 H new ATOM 0 HG3 PRO A 47 9.474 -13.852 -1.953 1.00 0.00 H new ATOM 0 HD2 PRO A 47 8.835 -11.704 -3.501 1.00 0.00 H new ATOM 0 HD3 PRO A 47 9.860 -12.992 -4.101 1.00 0.00 H new ATOM 740 N GLU A 48 4.678 -14.800 -4.233 1.00 0.00 N ATOM 741 CA GLU A 48 3.272 -14.571 -3.921 1.00 0.00 C ATOM 742 C GLU A 48 3.083 -14.293 -2.432 1.00 0.00 C ATOM 743 O GLU A 48 2.071 -13.728 -2.018 1.00 0.00 O ATOM 744 CB GLU A 48 2.431 -15.779 -4.337 1.00 0.00 C ATOM 745 CG GLU A 48 0.976 -15.442 -4.615 1.00 0.00 C ATOM 746 CD GLU A 48 0.082 -16.667 -4.616 1.00 0.00 C ATOM 747 OE1 GLU A 48 0.609 -17.785 -4.797 1.00 0.00 O ATOM 748 OE2 GLU A 48 -1.143 -16.509 -4.434 1.00 0.00 O ATOM 0 H GLU A 48 4.854 -15.624 -4.807 1.00 0.00 H new ATOM 0 HA GLU A 48 2.940 -13.697 -4.481 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.869 -16.225 -5.230 1.00 0.00 H new ATOM 0 HB3 GLU A 48 2.477 -16.531 -3.549 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.620 -14.738 -3.863 1.00 0.00 H new ATOM 0 HG3 GLU A 48 0.901 -14.942 -5.580 1.00 0.00 H new ATOM 755 N ALA A 49 4.064 -14.697 -1.632 1.00 0.00 N ATOM 756 CA ALA A 49 4.008 -14.491 -0.190 1.00 0.00 C ATOM 757 C ALA A 49 4.344 -13.048 0.172 1.00 0.00 C ATOM 758 O ALA A 49 3.735 -12.467 1.070 1.00 0.00 O ATOM 759 CB ALA A 49 4.955 -15.449 0.517 1.00 0.00 C ATOM 0 H ALA A 49 4.907 -15.169 -1.958 1.00 0.00 H new ATOM 0 HA ALA A 49 2.990 -14.693 0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.903 -15.284 1.593 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.668 -16.476 0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.974 -15.274 0.172 1.00 0.00 H new ATOM 765 N ARG A 50 5.316 -12.478 -0.532 1.00 0.00 N ATOM 766 CA ARG A 50 5.733 -11.103 -0.282 1.00 0.00 C ATOM 767 C ARG A 50 4.591 -10.130 -0.556 1.00 0.00 C ATOM 768 O ARG A 50 4.246 -9.306 0.292 1.00 0.00 O ATOM 769 CB ARG A 50 6.940 -10.748 -1.152 1.00 0.00 C ATOM 770 CG ARG A 50 8.276 -11.050 -0.494 1.00 0.00 C ATOM 771 CD ARG A 50 8.765 -9.874 0.338 1.00 0.00 C ATOM 772 NE ARG A 50 9.875 -10.246 1.211 1.00 0.00 N ATOM 773 CZ ARG A 50 10.352 -9.459 2.168 1.00 0.00 C ATOM 774 NH1 ARG A 50 9.819 -8.263 2.375 1.00 0.00 N ATOM 775 NH2 ARG A 50 11.365 -9.868 2.922 1.00 0.00 N ATOM 0 H ARG A 50 5.829 -12.946 -1.279 1.00 0.00 H new ATOM 0 HA ARG A 50 6.013 -11.020 0.768 1.00 0.00 H new ATOM 0 HB2 ARG A 50 6.875 -11.298 -2.091 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.899 -9.687 -1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.180 -11.931 0.140 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.015 -11.288 -1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 50 9.079 -9.067 -0.324 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.942 -9.490 0.941 1.00 0.00 H new ATOM 0 HE ARG A 50 10.307 -11.160 1.078 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.040 -7.945 1.798 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.188 -7.661 3.111 1.00 0.00 H new ATOM 0 HH21 ARG A 50 11.778 -10.788 2.766 1.00 0.00 H new ATOM 0 HH22 ARG A 50 11.731 -9.263 3.657 1.00 0.00 H new ATOM 789 N ILE A 51 4.009 -10.229 -1.746 1.00 0.00 N ATOM 790 CA ILE A 51 2.905 -9.358 -2.132 1.00 0.00 C ATOM 791 C ILE A 51 1.861 -9.270 -1.024 1.00 0.00 C ATOM 792 O ILE A 51 1.431 -8.179 -0.649 1.00 0.00 O ATOM 793 CB ILE A 51 2.225 -9.848 -3.425 1.00 0.00 C ATOM 794 CG1 ILE A 51 3.214 -9.814 -4.592 1.00 0.00 C ATOM 795 CG2 ILE A 51 1.002 -8.999 -3.734 1.00 0.00 C ATOM 796 CD1 ILE A 51 2.862 -10.769 -5.710 1.00 0.00 C ATOM 0 H ILE A 51 4.283 -10.904 -2.460 1.00 0.00 H new ATOM 0 HA ILE A 51 3.330 -8.370 -2.307 1.00 0.00 H new ATOM 0 HB ILE A 51 1.900 -10.878 -3.280 1.00 0.00 H new ATOM 0 HG12 ILE A 51 3.258 -8.801 -4.991 1.00 0.00 H new ATOM 0 HG13 ILE A 51 4.210 -10.054 -4.220 1.00 0.00 H new ATOM 0 HG21 ILE A 51 0.532 -9.357 -4.650 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.292 -9.071 -2.910 1.00 0.00 H new ATOM 0 HG23 ILE A 51 1.304 -7.960 -3.864 1.00 0.00 H new ATOM 0 HD11 ILE A 51 3.606 -10.691 -6.503 1.00 0.00 H new ATOM 0 HD12 ILE A 51 2.846 -11.789 -5.326 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.879 -10.516 -6.108 1.00 0.00 H new ATOM 808 N GLN A 52 1.460 -10.425 -0.503 1.00 0.00 N ATOM 809 CA GLN A 52 0.467 -10.477 0.563 1.00 0.00 C ATOM 810 C GLN A 52 0.816 -9.499 1.680 1.00 0.00 C ATOM 811 O GLN A 52 -0.029 -8.719 2.123 1.00 0.00 O ATOM 812 CB GLN A 52 0.367 -11.897 1.126 1.00 0.00 C ATOM 813 CG GLN A 52 0.630 -12.980 0.093 1.00 0.00 C ATOM 814 CD GLN A 52 -0.128 -14.260 0.384 1.00 0.00 C ATOM 815 OE1 GLN A 52 -0.711 -14.420 1.457 1.00 0.00 O ATOM 816 NE2 GLN A 52 -0.125 -15.181 -0.573 1.00 0.00 N ATOM 0 H GLN A 52 1.807 -11.336 -0.802 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.497 -10.191 0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.079 -12.006 1.944 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -0.627 -12.043 1.548 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.349 -12.612 -0.894 1.00 0.00 H new ATOM 0 HG3 GLN A 52 1.698 -13.194 0.061 1.00 0.00 H new ATOM 0 HE21 GLN A 52 0.371 -15.007 -1.447 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -0.619 -16.063 -0.434 1.00 0.00 H new ATOM 825 N VAL A 53 2.065 -9.545 2.131 1.00 0.00 N ATOM 826 CA VAL A 53 2.525 -8.661 3.197 1.00 0.00 C ATOM 827 C VAL A 53 2.484 -7.202 2.757 1.00 0.00 C ATOM 828 O VAL A 53 1.726 -6.400 3.303 1.00 0.00 O ATOM 829 CB VAL A 53 3.958 -9.013 3.638 1.00 0.00 C ATOM 830 CG1 VAL A 53 4.347 -8.218 4.874 1.00 0.00 C ATOM 831 CG2 VAL A 53 4.085 -10.507 3.893 1.00 0.00 C ATOM 0 H VAL A 53 2.776 -10.184 1.776 1.00 0.00 H new ATOM 0 HA VAL A 53 1.848 -8.802 4.040 1.00 0.00 H new ATOM 0 HB VAL A 53 4.643 -8.746 2.833 1.00 0.00 H new ATOM 0 HG11 VAL A 53 5.363 -8.480 5.171 1.00 0.00 H new ATOM 0 HG12 VAL A 53 4.298 -7.152 4.651 1.00 0.00 H new ATOM 0 HG13 VAL A 53 3.660 -8.451 5.688 1.00 0.00 H new ATOM 0 HG21 VAL A 53 5.104 -10.738 4.204 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.390 -10.802 4.679 1.00 0.00 H new ATOM 0 HG23 VAL A 53 3.852 -11.053 2.979 1.00 0.00 H new ATOM 841 N TRP A 54 3.302 -6.866 1.766 1.00 0.00 N ATOM 842 CA TRP A 54 3.359 -5.502 1.252 1.00 0.00 C ATOM 843 C TRP A 54 1.969 -4.877 1.211 1.00 0.00 C ATOM 844 O TRP A 54 1.803 -3.690 1.490 1.00 0.00 O ATOM 845 CB TRP A 54 3.979 -5.488 -0.146 1.00 0.00 C ATOM 846 CG TRP A 54 4.225 -4.106 -0.674 1.00 0.00 C ATOM 847 CD1 TRP A 54 5.416 -3.438 -0.699 1.00 0.00 C ATOM 848 CD2 TRP A 54 3.255 -3.224 -1.248 1.00 0.00 C ATOM 849 NE1 TRP A 54 5.245 -2.194 -1.256 1.00 0.00 N ATOM 850 CE2 TRP A 54 3.929 -2.038 -1.602 1.00 0.00 C ATOM 851 CE3 TRP A 54 1.884 -3.321 -1.501 1.00 0.00 C ATOM 852 CZ2 TRP A 54 3.276 -0.960 -2.193 1.00 0.00 C ATOM 853 CZ3 TRP A 54 1.238 -2.249 -2.088 1.00 0.00 C ATOM 854 CH2 TRP A 54 1.934 -1.082 -2.428 1.00 0.00 C ATOM 0 H TRP A 54 3.934 -7.518 1.303 1.00 0.00 H new ATOM 0 HA TRP A 54 3.982 -4.913 1.925 1.00 0.00 H new ATOM 0 HB2 TRP A 54 4.922 -6.033 -0.123 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.320 -6.020 -0.833 1.00 0.00 H new ATOM 0 HD1 TRP A 54 6.354 -3.830 -0.335 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.979 -1.499 -1.390 1.00 0.00 H new ATOM 0 HE3 TRP A 54 1.339 -4.217 -1.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.810 -0.059 -2.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.179 -2.312 -2.288 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.400 -0.262 -2.885 1.00 0.00 H new ATOM 865 N PHE A 55 0.973 -5.684 0.860 1.00 0.00 N ATOM 866 CA PHE A 55 -0.404 -5.209 0.781 1.00 0.00 C ATOM 867 C PHE A 55 -1.019 -5.090 2.173 1.00 0.00 C ATOM 868 O PHE A 55 -1.739 -4.135 2.465 1.00 0.00 O ATOM 869 CB PHE A 55 -1.244 -6.155 -0.079 1.00 0.00 C ATOM 870 CG PHE A 55 -1.229 -5.808 -1.541 1.00 0.00 C ATOM 871 CD1 PHE A 55 -0.084 -5.995 -2.299 1.00 0.00 C ATOM 872 CD2 PHE A 55 -2.359 -5.295 -2.157 1.00 0.00 C ATOM 873 CE1 PHE A 55 -0.067 -5.676 -3.643 1.00 0.00 C ATOM 874 CE2 PHE A 55 -2.348 -4.974 -3.501 1.00 0.00 C ATOM 875 CZ PHE A 55 -1.201 -5.165 -4.246 1.00 0.00 C ATOM 0 H PHE A 55 1.093 -6.669 0.626 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.395 -4.221 0.320 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -0.876 -7.173 0.049 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.273 -6.141 0.279 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.805 -6.395 -1.834 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -3.259 -5.144 -1.580 1.00 0.00 H new ATOM 0 HE1 PHE A 55 0.832 -5.826 -4.222 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -3.236 -4.574 -3.968 1.00 0.00 H new ATOM 0 HZ PHE A 55 -1.190 -4.916 -5.297 1.00 0.00 H new ATOM 885 N SER A 56 -0.728 -6.066 3.028 1.00 0.00 N ATOM 886 CA SER A 56 -1.255 -6.074 4.387 1.00 0.00 C ATOM 887 C SER A 56 -0.868 -4.796 5.127 1.00 0.00 C ATOM 888 O SER A 56 -1.724 -4.088 5.654 1.00 0.00 O ATOM 889 CB SER A 56 -0.738 -7.295 5.150 1.00 0.00 C ATOM 890 OG SER A 56 -1.008 -7.182 6.536 1.00 0.00 O ATOM 0 H SER A 56 -0.130 -6.861 2.803 1.00 0.00 H new ATOM 0 HA SER A 56 -2.342 -6.125 4.329 1.00 0.00 H new ATOM 0 HB2 SER A 56 -1.206 -8.198 4.758 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.336 -7.398 4.993 1.00 0.00 H new ATOM 0 HG SER A 56 -0.669 -7.975 7.001 1.00 0.00 H new ATOM 896 N ASN A 57 0.429 -4.510 5.161 1.00 0.00 N ATOM 897 CA ASN A 57 0.932 -3.320 5.836 1.00 0.00 C ATOM 898 C ASN A 57 0.293 -2.059 5.262 1.00 0.00 C ATOM 899 O ASN A 57 -0.036 -1.128 5.998 1.00 0.00 O ATOM 900 CB ASN A 57 2.455 -3.238 5.706 1.00 0.00 C ATOM 901 CG ASN A 57 3.169 -4.116 6.716 1.00 0.00 C ATOM 902 OD1 ASN A 57 3.848 -3.620 7.616 1.00 0.00 O ATOM 903 ND2 ASN A 57 3.018 -5.426 6.571 1.00 0.00 N ATOM 0 H ASN A 57 1.151 -5.086 4.729 1.00 0.00 H new ATOM 0 HA ASN A 57 0.668 -3.393 6.891 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.748 -3.535 4.699 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.773 -2.204 5.838 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.474 -6.067 7.220 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.446 -5.792 5.810 1.00 0.00 H new ATOM 910 N ARG A 58 0.122 -2.035 3.945 1.00 0.00 N ATOM 911 CA ARG A 58 -0.477 -0.889 3.272 1.00 0.00 C ATOM 912 C ARG A 58 -1.846 -0.566 3.862 1.00 0.00 C ATOM 913 O ARG A 58 -2.107 0.566 4.270 1.00 0.00 O ATOM 914 CB ARG A 58 -0.607 -1.161 1.772 1.00 0.00 C ATOM 915 CG ARG A 58 0.707 -1.051 1.016 1.00 0.00 C ATOM 916 CD ARG A 58 1.019 0.391 0.650 1.00 0.00 C ATOM 917 NE ARG A 58 2.450 0.611 0.462 1.00 0.00 N ATOM 918 CZ ARG A 58 3.345 0.504 1.439 1.00 0.00 C ATOM 919 NH1 ARG A 58 2.957 0.180 2.665 1.00 0.00 N ATOM 920 NH2 ARG A 58 4.630 0.719 1.190 1.00 0.00 N ATOM 0 H ARG A 58 0.390 -2.797 3.322 1.00 0.00 H new ATOM 0 HA ARG A 58 0.176 -0.029 3.423 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -1.017 -2.160 1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.322 -0.458 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.514 -1.456 1.626 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.659 -1.655 0.110 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.488 0.656 -0.265 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.651 1.052 1.435 1.00 0.00 H new ATOM 0 HE ARG A 58 2.781 0.860 -0.470 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.970 0.012 2.860 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.646 0.098 3.413 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.932 0.967 0.248 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.316 0.637 1.941 1.00 0.00 H new