USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 325 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 Set 1.1: A 31 MET CE :methyl -114:sc= -1.85 (180deg=-6.11!) USER MOD Set 1.2: A 53 MET CE :methyl 142:sc= -0.0923 (180deg=-2.28!) USER MOD Set 2.1: A 21 MET CE :methyl -148:sc= -11! (180deg=-16.1!) USER MOD Set 2.2: A 47 MET CE :methyl 143:sc= -4.62! (180deg=-7.81!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0223) USER MOD Single : A 27 GLN : amide:sc= -0.0063 K(o=-0.0063,f=-1.4) USER MOD Single : A 29 THR OG1 : rot -11:sc= 0.326 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -3.54! C(o=-3.5!,f=-6.7!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 ASN : amide:sc= -1.18 K(o=-1.2,f=-4.9!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.886 3.566 3.238 1.00 0.00 N ATOM 211 CA ALA A 18 15.712 4.234 3.785 1.00 0.00 C ATOM 212 C ALA A 18 15.043 5.115 2.735 1.00 0.00 C ATOM 213 O ALA A 18 13.842 5.002 2.491 1.00 0.00 O ATOM 214 CB ALA A 18 16.095 5.061 5.004 1.00 0.00 C ATOM 0 HA ALA A 18 14.998 3.469 4.089 1.00 0.00 H new ATOM 0 HB1 ALA A 18 15.208 5.554 5.402 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.521 4.409 5.767 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.830 5.813 4.717 1.00 0.00 H new ATOM 220 N TRP A 19 15.827 5.992 2.119 1.00 0.00 N ATOM 221 CA TRP A 19 15.310 6.893 1.095 1.00 0.00 C ATOM 222 C TRP A 19 14.635 6.112 -0.027 1.00 0.00 C ATOM 223 O TRP A 19 13.654 6.572 -0.613 1.00 0.00 O ATOM 224 CB TRP A 19 16.439 7.754 0.526 1.00 0.00 C ATOM 225 CG TRP A 19 17.250 7.053 -0.521 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.509 6.543 -0.377 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.859 6.786 -1.872 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.924 5.976 -1.557 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.930 6.111 -2.490 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.709 7.050 -2.619 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.882 5.700 -3.819 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.663 6.641 -3.939 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.744 5.971 -4.527 1.00 0.00 C ATOM 0 H TRP A 19 16.823 6.099 2.311 1.00 0.00 H new ATOM 0 HA TRP A 19 14.567 7.541 1.559 1.00 0.00 H new ATOM 0 HB2 TRP A 19 16.014 8.662 0.099 1.00 0.00 H new ATOM 0 HB3 TRP A 19 17.097 8.062 1.339 1.00 0.00 H new ATOM 0 HD1 TRP A 19 19.092 6.580 0.531 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.826 5.527 -1.713 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.870 7.565 -2.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.715 5.185 -4.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.779 6.841 -4.527 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.677 5.663 -5.560 1.00 0.00 H new ATOM 244 N ILE A 20 15.165 4.929 -0.320 1.00 0.00 N ATOM 245 CA ILE A 20 14.611 4.084 -1.372 1.00 0.00 C ATOM 246 C ILE A 20 13.204 3.616 -1.017 1.00 0.00 C ATOM 247 O ILE A 20 12.288 3.696 -1.835 1.00 0.00 O ATOM 248 CB ILE A 20 15.499 2.853 -1.631 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.861 3.286 -2.177 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.814 1.899 -2.597 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.837 2.142 -2.344 1.00 0.00 C ATOM 0 H ILE A 20 15.976 4.534 0.155 1.00 0.00 H new ATOM 0 HA ILE A 20 14.572 4.691 -2.277 1.00 0.00 H new ATOM 0 HB ILE A 20 15.656 2.331 -0.687 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.718 3.775 -3.141 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.294 4.027 -1.505 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.454 1.034 -2.770 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.866 1.569 -2.172 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.630 2.409 -3.543 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.781 2.523 -2.735 1.00 0.00 H new ATOM 0 HD12 ILE A 20 18.009 1.667 -1.378 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.425 1.411 -3.040 1.00 0.00 H new ATOM 263 N MET A 21 13.039 3.130 0.209 1.00 0.00 N ATOM 264 CA MET A 21 11.742 2.652 0.673 1.00 0.00 C ATOM 265 C MET A 21 10.612 3.498 0.095 1.00 0.00 C ATOM 266 O MET A 21 9.585 2.971 -0.331 1.00 0.00 O ATOM 267 CB MET A 21 11.683 2.677 2.202 1.00 0.00 C ATOM 268 CG MET A 21 10.343 2.233 2.765 1.00 0.00 C ATOM 269 SD MET A 21 10.227 0.444 2.954 1.00 0.00 S ATOM 270 CE MET A 21 10.052 -0.066 1.245 1.00 0.00 C ATOM 0 H MET A 21 13.787 3.057 0.899 1.00 0.00 H new ATOM 0 HA MET A 21 11.616 1.626 0.328 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.466 2.031 2.598 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.897 3.688 2.549 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.185 2.708 3.733 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.545 2.577 2.107 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.434 -0.963 1.194 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.580 0.733 0.673 1.00 0.00 H new ATOM 0 HE3 MET A 21 11.036 -0.279 0.826 1.00 0.00 H new ATOM 280 N SER A 22 10.809 4.813 0.084 1.00 0.00 N ATOM 281 CA SER A 22 9.805 5.732 -0.438 1.00 0.00 C ATOM 282 C SER A 22 9.467 5.401 -1.888 1.00 0.00 C ATOM 283 O SER A 22 8.297 5.284 -2.254 1.00 0.00 O ATOM 284 CB SER A 22 10.301 7.175 -0.335 1.00 0.00 C ATOM 285 OG SER A 22 9.274 8.093 -0.670 1.00 0.00 O ATOM 0 H SER A 22 11.655 5.265 0.431 1.00 0.00 H new ATOM 0 HA SER A 22 8.901 5.622 0.162 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.652 7.371 0.678 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.152 7.318 -1.000 1.00 0.00 H new ATOM 0 HG SER A 22 9.616 9.008 -0.595 1.00 0.00 H new ATOM 291 N ARG A 23 10.500 5.250 -2.710 1.00 0.00 N ATOM 292 CA ARG A 23 10.315 4.933 -4.121 1.00 0.00 C ATOM 293 C ARG A 23 9.144 3.973 -4.314 1.00 0.00 C ATOM 294 O ARG A 23 8.221 4.249 -5.082 1.00 0.00 O ATOM 295 CB ARG A 23 11.591 4.320 -4.701 1.00 0.00 C ATOM 296 CG ARG A 23 12.693 5.336 -4.956 1.00 0.00 C ATOM 297 CD ARG A 23 13.636 4.870 -6.054 1.00 0.00 C ATOM 298 NE ARG A 23 13.157 5.246 -7.382 1.00 0.00 N ATOM 299 CZ ARG A 23 13.693 4.794 -8.511 1.00 0.00 C ATOM 300 NH1 ARG A 23 14.718 3.955 -8.473 1.00 0.00 N ATOM 301 NH2 ARG A 23 13.201 5.182 -9.681 1.00 0.00 N ATOM 0 H ARG A 23 11.474 5.342 -2.423 1.00 0.00 H new ATOM 0 HA ARG A 23 10.094 5.861 -4.649 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.962 3.558 -4.015 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.349 3.816 -5.637 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.251 6.292 -5.236 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.256 5.502 -4.038 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.624 5.300 -5.890 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.747 3.787 -6.002 1.00 0.00 H new ATOM 0 HE ARG A 23 12.369 5.890 -7.446 1.00 0.00 H new ATOM 0 HH11 ARG A 23 15.098 3.654 -7.575 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.127 3.610 -9.341 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.412 5.827 -9.714 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.612 4.835 -10.548 1.00 0.00 H new ATOM 315 N LEU A 24 9.188 2.847 -3.612 1.00 0.00 N ATOM 316 CA LEU A 24 8.132 1.845 -3.705 1.00 0.00 C ATOM 317 C LEU A 24 6.794 2.420 -3.250 1.00 0.00 C ATOM 318 O LEU A 24 5.753 2.138 -3.843 1.00 0.00 O ATOM 319 CB LEU A 24 8.487 0.620 -2.860 1.00 0.00 C ATOM 320 CG LEU A 24 9.875 0.022 -3.095 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.204 -1.000 -2.019 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.957 -0.609 -4.477 1.00 0.00 C ATOM 0 H LEU A 24 9.944 2.604 -2.972 1.00 0.00 H new ATOM 0 HA LEU A 24 8.042 1.545 -4.749 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.404 0.893 -1.808 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.743 -0.154 -3.048 1.00 0.00 H new ATOM 0 HG LEU A 24 10.610 0.825 -3.041 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.195 -1.415 -2.202 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.188 -0.518 -1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.465 -1.801 -2.040 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.952 -1.029 -4.627 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.212 -1.401 -4.560 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.766 0.150 -5.236 1.00 0.00 H new ATOM 334 N ILE A 25 6.832 3.229 -2.196 1.00 0.00 N ATOM 335 CA ILE A 25 5.623 3.846 -1.665 1.00 0.00 C ATOM 336 C ILE A 25 4.909 4.666 -2.733 1.00 0.00 C ATOM 337 O ILE A 25 3.698 4.545 -2.919 1.00 0.00 O ATOM 338 CB ILE A 25 5.938 4.755 -0.461 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.715 3.977 0.603 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.654 5.324 0.123 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.848 3.056 1.431 1.00 0.00 C ATOM 0 H ILE A 25 7.686 3.472 -1.694 1.00 0.00 H new ATOM 0 HA ILE A 25 4.972 3.035 -1.338 1.00 0.00 H new ATOM 0 HB ILE A 25 6.557 5.584 -0.802 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.493 3.390 0.116 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.216 4.684 1.265 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.893 5.964 0.972 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.136 5.909 -0.637 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.011 4.508 0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.465 2.537 2.164 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.085 3.640 1.946 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.367 2.326 0.780 1.00 0.00 H new ATOM 353 N LYS A 26 5.667 5.501 -3.436 1.00 0.00 N ATOM 354 CA LYS A 26 5.109 6.340 -4.490 1.00 0.00 C ATOM 355 C LYS A 26 4.110 5.557 -5.337 1.00 0.00 C ATOM 356 O LYS A 26 2.922 5.877 -5.364 1.00 0.00 O ATOM 357 CB LYS A 26 6.227 6.890 -5.379 1.00 0.00 C ATOM 358 CG LYS A 26 5.746 7.900 -6.406 1.00 0.00 C ATOM 359 CD LYS A 26 6.655 7.933 -7.623 1.00 0.00 C ATOM 360 CE LYS A 26 6.264 6.872 -8.640 1.00 0.00 C ATOM 361 NZ LYS A 26 5.052 7.264 -9.413 1.00 0.00 N ATOM 0 H LYS A 26 6.671 5.615 -3.294 1.00 0.00 H new ATOM 0 HA LYS A 26 4.586 7.172 -4.019 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.984 7.357 -4.749 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.710 6.061 -5.896 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.731 7.651 -6.715 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.707 8.891 -5.953 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.608 8.918 -8.087 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.688 7.777 -7.311 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.094 6.704 -9.326 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.078 5.928 -8.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 4.897 6.583 -10.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.225 7.268 -8.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.188 8.215 -9.813 1.00 0.00 H new ATOM 375 N GLN A 27 4.601 4.531 -6.025 1.00 0.00 N ATOM 376 CA GLN A 27 3.750 3.703 -6.871 1.00 0.00 C ATOM 377 C GLN A 27 2.387 3.482 -6.223 1.00 0.00 C ATOM 378 O GLN A 27 1.349 3.625 -6.871 1.00 0.00 O ATOM 379 CB GLN A 27 4.422 2.357 -7.145 1.00 0.00 C ATOM 380 CG GLN A 27 5.565 2.440 -8.145 1.00 0.00 C ATOM 381 CD GLN A 27 5.080 2.561 -9.576 1.00 0.00 C ATOM 382 OE1 GLN A 27 3.884 2.456 -9.850 1.00 0.00 O ATOM 383 NE2 GLN A 27 6.008 2.784 -10.499 1.00 0.00 N ATOM 0 H GLN A 27 5.583 4.254 -6.013 1.00 0.00 H new ATOM 0 HA GLN A 27 3.602 4.226 -7.816 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.800 1.951 -6.207 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.675 1.656 -7.517 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.192 3.298 -7.904 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.190 1.552 -8.051 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.988 2.864 -10.228 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.741 2.875 -11.479 1.00 0.00 H new ATOM 392 N LEU A 28 2.397 3.132 -4.942 1.00 0.00 N ATOM 393 CA LEU A 28 1.162 2.890 -4.205 1.00 0.00 C ATOM 394 C LEU A 28 0.390 4.189 -3.995 1.00 0.00 C ATOM 395 O LEU A 28 -0.775 4.301 -4.380 1.00 0.00 O ATOM 396 CB LEU A 28 1.469 2.243 -2.854 1.00 0.00 C ATOM 397 CG LEU A 28 1.505 0.714 -2.835 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.543 0.192 -3.816 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.792 0.205 -1.430 1.00 0.00 C ATOM 0 H LEU A 28 3.247 3.009 -4.392 1.00 0.00 H new ATOM 0 HA LEU A 28 0.544 2.212 -4.794 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.434 2.614 -2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.721 2.578 -2.135 1.00 0.00 H new ATOM 0 HG LEU A 28 0.527 0.343 -3.142 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.554 -0.898 -3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.293 0.527 -4.823 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.527 0.572 -3.541 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.814 -0.885 -1.435 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.757 0.586 -1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.011 0.549 -0.752 1.00 0.00 H new ATOM 411 N THR A 29 1.046 5.170 -3.384 1.00 0.00 N ATOM 412 CA THR A 29 0.423 6.462 -3.125 1.00 0.00 C ATOM 413 C THR A 29 -0.208 7.032 -4.390 1.00 0.00 C ATOM 414 O THR A 29 -1.052 7.926 -4.325 1.00 0.00 O ATOM 415 CB THR A 29 1.441 7.476 -2.571 1.00 0.00 C ATOM 416 OG1 THR A 29 2.450 7.742 -3.551 1.00 0.00 O ATOM 417 CG2 THR A 29 2.089 6.952 -1.298 1.00 0.00 C ATOM 0 H THR A 29 2.010 5.094 -3.059 1.00 0.00 H new ATOM 0 HA THR A 29 -0.354 6.294 -2.379 1.00 0.00 H new ATOM 0 HB THR A 29 0.911 8.399 -2.336 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.377 7.092 -4.281 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.804 7.685 -0.925 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.321 6.778 -0.544 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.606 6.017 -1.511 1.00 0.00 H new ATOM 425 N ASP A 30 0.205 6.509 -5.539 1.00 0.00 N ATOM 426 CA ASP A 30 -0.322 6.965 -6.820 1.00 0.00 C ATOM 427 C ASP A 30 -1.609 6.225 -7.172 1.00 0.00 C ATOM 428 O ASP A 30 -2.475 6.761 -7.863 1.00 0.00 O ATOM 429 CB ASP A 30 0.716 6.761 -7.924 1.00 0.00 C ATOM 430 CG ASP A 30 1.696 7.914 -8.017 1.00 0.00 C ATOM 431 OD1 ASP A 30 2.533 8.057 -7.101 1.00 0.00 O ATOM 432 OD2 ASP A 30 1.626 8.673 -9.006 1.00 0.00 O ATOM 0 H ASP A 30 0.903 5.769 -5.610 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.547 8.028 -6.735 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.263 5.837 -7.738 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.207 6.643 -8.880 1.00 0.00 H new ATOM 437 N MET A 31 -1.727 4.991 -6.693 1.00 0.00 N ATOM 438 CA MET A 31 -2.909 4.179 -6.957 1.00 0.00 C ATOM 439 C MET A 31 -4.107 4.687 -6.162 1.00 0.00 C ATOM 440 O MET A 31 -5.152 5.002 -6.729 1.00 0.00 O ATOM 441 CB MET A 31 -2.635 2.714 -6.610 1.00 0.00 C ATOM 442 CG MET A 31 -1.833 1.978 -7.671 1.00 0.00 C ATOM 443 SD MET A 31 -1.333 0.328 -7.143 1.00 0.00 S ATOM 444 CE MET A 31 0.429 0.392 -7.455 1.00 0.00 C ATOM 0 H MET A 31 -1.019 4.532 -6.120 1.00 0.00 H new ATOM 0 HA MET A 31 -3.142 4.256 -8.019 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.097 2.668 -5.663 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.585 2.200 -6.463 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.428 1.899 -8.581 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.946 2.560 -7.919 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.683 -0.309 -8.250 1.00 0.00 H new ATOM 0 HE2 MET A 31 0.708 1.401 -7.758 1.00 0.00 H new ATOM 0 HE3 MET A 31 0.969 0.123 -6.547 1.00 0.00 H new ATOM 454 N GLY A 32 -3.948 4.762 -4.844 1.00 0.00 N ATOM 455 CA GLY A 32 -5.025 5.232 -3.992 1.00 0.00 C ATOM 456 C GLY A 32 -4.920 4.700 -2.577 1.00 0.00 C ATOM 457 O GLY A 32 -5.928 4.364 -1.955 1.00 0.00 O ATOM 0 H GLY A 32 -3.093 4.506 -4.351 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.016 6.322 -3.969 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.981 4.930 -4.420 1.00 0.00 H new ATOM 461 N PHE A 33 -3.696 4.620 -2.066 1.00 0.00 N ATOM 462 CA PHE A 33 -3.462 4.122 -0.716 1.00 0.00 C ATOM 463 C PHE A 33 -2.489 5.025 0.036 1.00 0.00 C ATOM 464 O PHE A 33 -1.539 5.566 -0.531 1.00 0.00 O ATOM 465 CB PHE A 33 -2.915 2.693 -0.764 1.00 0.00 C ATOM 466 CG PHE A 33 -3.609 1.820 -1.770 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.948 1.497 -1.621 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.921 1.322 -2.865 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.588 0.693 -2.545 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.556 0.518 -3.793 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.892 0.204 -3.633 1.00 0.00 C ATOM 0 H PHE A 33 -2.851 4.894 -2.567 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.414 4.122 -0.186 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.851 2.727 -0.997 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.011 2.242 0.224 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.498 1.878 -0.773 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.877 1.565 -2.995 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.632 0.447 -2.416 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.009 0.136 -4.642 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.391 -0.423 -4.357 1.00 0.00 H new ATOM 481 N PRO A 34 -2.730 5.195 1.345 1.00 0.00 N ATOM 482 CA PRO A 34 -1.888 6.032 2.204 1.00 0.00 C ATOM 483 C PRO A 34 -0.510 5.421 2.437 1.00 0.00 C ATOM 484 O PRO A 34 -0.329 4.209 2.316 1.00 0.00 O ATOM 485 CB PRO A 34 -2.673 6.097 3.516 1.00 0.00 C ATOM 486 CG PRO A 34 -3.500 4.858 3.524 1.00 0.00 C ATOM 487 CD PRO A 34 -3.844 4.581 2.087 1.00 0.00 C ATOM 0 HA PRO A 34 -1.695 7.008 1.759 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.004 6.132 4.376 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.297 6.990 3.560 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.950 4.025 3.961 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.401 4.994 4.122 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.917 3.511 1.890 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.802 5.022 1.811 1.00 0.00 H new ATOM 495 N ARG A 35 0.459 6.267 2.771 1.00 0.00 N ATOM 496 CA ARG A 35 1.820 5.810 3.021 1.00 0.00 C ATOM 497 C ARG A 35 1.893 4.994 4.308 1.00 0.00 C ATOM 498 O ARG A 35 2.762 4.136 4.461 1.00 0.00 O ATOM 499 CB ARG A 35 2.774 7.003 3.107 1.00 0.00 C ATOM 500 CG ARG A 35 2.413 7.994 4.202 1.00 0.00 C ATOM 501 CD ARG A 35 3.286 9.237 4.138 1.00 0.00 C ATOM 502 NE ARG A 35 3.417 9.881 5.442 1.00 0.00 N ATOM 503 CZ ARG A 35 4.079 11.016 5.639 1.00 0.00 C ATOM 504 NH1 ARG A 35 4.666 11.629 4.620 1.00 0.00 N ATOM 505 NH2 ARG A 35 4.154 11.540 6.855 1.00 0.00 N ATOM 0 H ARG A 35 0.326 7.273 2.875 1.00 0.00 H new ATOM 0 HA ARG A 35 2.120 5.172 2.189 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.786 6.636 3.280 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.782 7.521 2.148 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.365 8.279 4.106 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.526 7.518 5.176 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.274 8.967 3.766 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.859 9.943 3.426 1.00 0.00 H new ATOM 0 HE ARG A 35 2.976 9.435 6.246 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.610 11.229 3.683 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.174 12.500 4.773 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.703 11.072 7.641 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.663 12.411 7.004 1.00 0.00 H new ATOM 519 N GLU A 36 0.974 5.267 5.228 1.00 0.00 N ATOM 520 CA GLU A 36 0.935 4.559 6.502 1.00 0.00 C ATOM 521 C GLU A 36 1.122 3.058 6.296 1.00 0.00 C ATOM 522 O GLU A 36 2.109 2.464 6.731 1.00 0.00 O ATOM 523 CB GLU A 36 -0.390 4.825 7.219 1.00 0.00 C ATOM 524 CG GLU A 36 -0.314 5.947 8.242 1.00 0.00 C ATOM 525 CD GLU A 36 0.094 5.456 9.617 1.00 0.00 C ATOM 526 OE1 GLU A 36 -0.797 5.052 10.392 1.00 0.00 O ATOM 527 OE2 GLU A 36 1.306 5.476 9.917 1.00 0.00 O ATOM 0 H GLU A 36 0.247 5.973 5.115 1.00 0.00 H new ATOM 0 HA GLU A 36 1.754 4.929 7.119 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.151 5.071 6.479 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.714 3.911 7.718 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.400 6.697 7.901 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.284 6.439 8.309 1.00 0.00 H new ATOM 534 N PRO A 37 0.151 2.429 5.617 1.00 0.00 N ATOM 535 CA PRO A 37 0.185 0.991 5.337 1.00 0.00 C ATOM 536 C PRO A 37 1.266 0.622 4.326 1.00 0.00 C ATOM 537 O PRO A 37 2.071 -0.277 4.565 1.00 0.00 O ATOM 538 CB PRO A 37 -1.205 0.709 4.761 1.00 0.00 C ATOM 539 CG PRO A 37 -1.649 2.011 4.189 1.00 0.00 C ATOM 540 CD PRO A 37 -1.054 3.074 5.070 1.00 0.00 C ATOM 0 HA PRO A 37 0.419 0.408 6.228 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.167 -0.067 3.996 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.891 0.362 5.534 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.308 2.122 3.160 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.737 2.080 4.174 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.807 3.973 4.505 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.743 3.373 5.860 1.00 0.00 H new ATOM 548 N ALA A 38 1.277 1.323 3.197 1.00 0.00 N ATOM 549 CA ALA A 38 2.261 1.071 2.152 1.00 0.00 C ATOM 550 C ALA A 38 3.647 0.843 2.745 1.00 0.00 C ATOM 551 O ALA A 38 4.400 -0.009 2.275 1.00 0.00 O ATOM 552 CB ALA A 38 2.291 2.229 1.165 1.00 0.00 C ATOM 0 H ALA A 38 0.616 2.070 2.983 1.00 0.00 H new ATOM 0 HA ALA A 38 1.968 0.164 1.623 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.030 2.027 0.390 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.308 2.343 0.708 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.556 3.147 1.689 1.00 0.00 H new ATOM 558 N GLU A 39 3.977 1.610 3.779 1.00 0.00 N ATOM 559 CA GLU A 39 5.274 1.491 4.435 1.00 0.00 C ATOM 560 C GLU A 39 5.343 0.220 5.277 1.00 0.00 C ATOM 561 O GLU A 39 6.296 -0.551 5.177 1.00 0.00 O ATOM 562 CB GLU A 39 5.539 2.714 5.315 1.00 0.00 C ATOM 563 CG GLU A 39 6.807 2.603 6.145 1.00 0.00 C ATOM 564 CD GLU A 39 6.732 3.400 7.434 1.00 0.00 C ATOM 565 OE1 GLU A 39 6.258 4.554 7.390 1.00 0.00 O ATOM 566 OE2 GLU A 39 7.147 2.869 8.485 1.00 0.00 O ATOM 0 H GLU A 39 3.365 2.320 4.180 1.00 0.00 H new ATOM 0 HA GLU A 39 6.040 1.436 3.662 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.605 3.599 4.682 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.690 2.862 5.982 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.992 1.555 6.380 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.655 2.952 5.555 1.00 0.00 H new ATOM 573 N GLU A 40 4.326 0.012 6.108 1.00 0.00 N ATOM 574 CA GLU A 40 4.273 -1.164 6.969 1.00 0.00 C ATOM 575 C GLU A 40 4.279 -2.446 6.140 1.00 0.00 C ATOM 576 O GLU A 40 5.161 -3.290 6.290 1.00 0.00 O ATOM 577 CB GLU A 40 3.024 -1.121 7.852 1.00 0.00 C ATOM 578 CG GLU A 40 3.009 0.044 8.828 1.00 0.00 C ATOM 579 CD GLU A 40 2.047 -0.172 9.979 1.00 0.00 C ATOM 580 OE1 GLU A 40 2.233 -1.150 10.733 1.00 0.00 O ATOM 581 OE2 GLU A 40 1.107 0.637 10.127 1.00 0.00 O ATOM 0 H GLU A 40 3.529 0.641 6.203 1.00 0.00 H new ATOM 0 HA GLU A 40 5.159 -1.158 7.604 1.00 0.00 H new ATOM 0 HB2 GLU A 40 2.141 -1.062 7.216 1.00 0.00 H new ATOM 0 HB3 GLU A 40 2.952 -2.054 8.411 1.00 0.00 H new ATOM 0 HG2 GLU A 40 4.014 0.195 9.223 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.735 0.955 8.296 1.00 0.00 H new ATOM 588 N ALA A 41 3.287 -2.583 5.266 1.00 0.00 N ATOM 589 CA ALA A 41 3.178 -3.759 4.412 1.00 0.00 C ATOM 590 C ALA A 41 4.532 -4.136 3.822 1.00 0.00 C ATOM 591 O ALA A 41 5.080 -5.197 4.126 1.00 0.00 O ATOM 592 CB ALA A 41 2.166 -3.514 3.303 1.00 0.00 C ATOM 0 H ALA A 41 2.547 -1.894 5.131 1.00 0.00 H new ATOM 0 HA ALA A 41 2.834 -4.592 5.025 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.095 -4.401 2.673 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.191 -3.301 3.741 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.486 -2.665 2.699 1.00 0.00 H new ATOM 598 N LEU A 42 5.068 -3.263 2.976 1.00 0.00 N ATOM 599 CA LEU A 42 6.359 -3.505 2.342 1.00 0.00 C ATOM 600 C LEU A 42 7.303 -4.236 3.290 1.00 0.00 C ATOM 601 O LEU A 42 7.769 -5.337 2.994 1.00 0.00 O ATOM 602 CB LEU A 42 6.987 -2.183 1.898 1.00 0.00 C ATOM 603 CG LEU A 42 6.441 -1.582 0.602 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.729 -0.090 0.542 1.00 0.00 C ATOM 605 CD2 LEU A 42 7.035 -2.290 -0.606 1.00 0.00 C ATOM 0 H LEU A 42 4.628 -2.381 2.713 1.00 0.00 H new ATOM 0 HA LEU A 42 6.194 -4.134 1.467 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.854 -1.454 2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.060 -2.335 1.781 1.00 0.00 H new ATOM 0 HG LEU A 42 5.360 -1.723 0.586 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.333 0.320 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.255 0.406 1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.806 0.075 0.581 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.635 -1.849 -1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.119 -2.181 -0.595 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.777 -3.348 -0.571 1.00 0.00 H new ATOM 617 N LYS A 43 7.580 -3.619 4.434 1.00 0.00 N ATOM 618 CA LYS A 43 8.465 -4.211 5.429 1.00 0.00 C ATOM 619 C LYS A 43 8.159 -5.694 5.617 1.00 0.00 C ATOM 620 O LYS A 43 9.067 -6.515 5.737 1.00 0.00 O ATOM 621 CB LYS A 43 8.328 -3.478 6.766 1.00 0.00 C ATOM 622 CG LYS A 43 8.999 -2.116 6.784 1.00 0.00 C ATOM 623 CD LYS A 43 10.492 -2.233 7.040 1.00 0.00 C ATOM 624 CE LYS A 43 11.100 -0.891 7.416 1.00 0.00 C ATOM 625 NZ LYS A 43 12.539 -0.809 7.040 1.00 0.00 N ATOM 0 H LYS A 43 7.203 -2.708 4.695 1.00 0.00 H new ATOM 0 HA LYS A 43 9.490 -4.112 5.071 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.270 -3.355 6.997 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.757 -4.096 7.555 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.831 -1.614 5.831 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.544 -1.496 7.556 1.00 0.00 H new ATOM 0 HD2 LYS A 43 10.670 -2.951 7.840 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.986 -2.620 6.149 1.00 0.00 H new ATOM 0 HE2 LYS A 43 10.549 -0.091 6.921 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.996 -0.733 8.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 12.917 0.121 7.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 13.069 -1.556 7.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 12.637 -0.934 6.012 1.00 0.00 H new ATOM 639 N SER A 44 6.872 -6.029 5.639 1.00 0.00 N ATOM 640 CA SER A 44 6.446 -7.413 5.814 1.00 0.00 C ATOM 641 C SER A 44 6.518 -8.174 4.494 1.00 0.00 C ATOM 642 O SER A 44 6.705 -9.390 4.476 1.00 0.00 O ATOM 643 CB SER A 44 5.021 -7.463 6.368 1.00 0.00 C ATOM 644 OG SER A 44 4.910 -6.704 7.560 1.00 0.00 O ATOM 0 H SER A 44 6.107 -5.362 5.538 1.00 0.00 H new ATOM 0 HA SER A 44 7.122 -7.889 6.525 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.324 -7.079 5.623 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.740 -8.498 6.565 1.00 0.00 H new ATOM 0 HG SER A 44 3.989 -6.751 7.893 1.00 0.00 H new ATOM 650 N ASN A 45 6.367 -7.449 3.391 1.00 0.00 N ATOM 651 CA ASN A 45 6.414 -8.055 2.065 1.00 0.00 C ATOM 652 C ASN A 45 7.838 -8.054 1.516 1.00 0.00 C ATOM 653 O ASN A 45 8.047 -7.978 0.307 1.00 0.00 O ATOM 654 CB ASN A 45 5.485 -7.308 1.106 1.00 0.00 C ATOM 655 CG ASN A 45 4.020 -7.544 1.419 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.400 -8.462 0.883 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.460 -6.713 2.291 1.00 0.00 N ATOM 0 H ASN A 45 6.211 -6.441 3.389 1.00 0.00 H new ATOM 0 HA ASN A 45 6.079 -9.088 2.154 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.697 -6.240 1.157 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.691 -7.625 0.084 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.477 -6.822 2.541 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.013 -5.966 2.711 1.00 0.00 H new ATOM 664 N ASN A 46 8.813 -8.139 2.416 1.00 0.00 N ATOM 665 CA ASN A 46 10.217 -8.148 2.022 1.00 0.00 C ATOM 666 C ASN A 46 10.498 -7.066 0.984 1.00 0.00 C ATOM 667 O ASN A 46 11.271 -7.273 0.050 1.00 0.00 O ATOM 668 CB ASN A 46 10.603 -9.519 1.463 1.00 0.00 C ATOM 669 CG ASN A 46 11.076 -10.472 2.544 1.00 0.00 C ATOM 670 OD1 ASN A 46 12.276 -10.672 2.728 1.00 0.00 O ATOM 671 ND2 ASN A 46 10.131 -11.065 3.264 1.00 0.00 N ATOM 0 H ASN A 46 8.656 -8.203 3.422 1.00 0.00 H new ATOM 0 HA ASN A 46 10.818 -7.942 2.908 1.00 0.00 H new ATOM 0 HB2 ASN A 46 9.745 -9.953 0.949 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.391 -9.397 0.720 1.00 0.00 H new ATOM 0 HD21 ASN A 46 10.388 -11.717 4.005 1.00 0.00 H new ATOM 0 HD22 ASN A 46 9.148 -10.869 3.076 1.00 0.00 H new ATOM 678 N MET A 47 9.863 -5.910 1.155 1.00 0.00 N ATOM 679 CA MET A 47 10.046 -4.795 0.234 1.00 0.00 C ATOM 680 C MET A 47 9.534 -5.150 -1.158 1.00 0.00 C ATOM 681 O MET A 47 10.154 -4.805 -2.164 1.00 0.00 O ATOM 682 CB MET A 47 11.523 -4.402 0.162 1.00 0.00 C ATOM 683 CG MET A 47 12.135 -4.087 1.518 1.00 0.00 C ATOM 684 SD MET A 47 11.973 -2.348 1.967 1.00 0.00 S ATOM 685 CE MET A 47 10.886 -2.465 3.386 1.00 0.00 C ATOM 0 H MET A 47 9.218 -5.722 1.922 1.00 0.00 H new ATOM 0 HA MET A 47 9.470 -3.949 0.609 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.084 -5.214 -0.301 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.628 -3.532 -0.486 1.00 0.00 H new ATOM 0 HG2 MET A 47 11.655 -4.701 2.280 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.191 -4.359 1.508 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.177 -1.723 4.129 1.00 0.00 H new ATOM 0 HE2 MET A 47 9.858 -2.281 3.073 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.960 -3.462 3.820 1.00 0.00 H new ATOM 695 N ASN A 48 8.400 -5.841 -1.209 1.00 0.00 N ATOM 696 CA ASN A 48 7.806 -6.243 -2.478 1.00 0.00 C ATOM 697 C ASN A 48 6.593 -5.379 -2.809 1.00 0.00 C ATOM 698 O ASN A 48 5.815 -5.017 -1.925 1.00 0.00 O ATOM 699 CB ASN A 48 7.399 -7.717 -2.430 1.00 0.00 C ATOM 700 CG ASN A 48 8.596 -8.647 -2.412 1.00 0.00 C ATOM 701 OD1 ASN A 48 9.573 -8.406 -1.702 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.526 -9.718 -3.194 1.00 0.00 N ATOM 0 H ASN A 48 7.874 -6.134 -0.386 1.00 0.00 H new ATOM 0 HA ASN A 48 8.552 -6.104 -3.260 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.791 -7.894 -1.543 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.776 -7.947 -3.294 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.301 -10.380 -3.223 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.697 -9.879 -3.766 1.00 0.00 H new ATOM 709 N LEU A 49 6.436 -5.053 -4.087 1.00 0.00 N ATOM 710 CA LEU A 49 5.316 -4.233 -4.536 1.00 0.00 C ATOM 711 C LEU A 49 4.067 -5.082 -4.742 1.00 0.00 C ATOM 712 O LEU A 49 3.078 -4.935 -4.023 1.00 0.00 O ATOM 713 CB LEU A 49 5.677 -3.511 -5.835 1.00 0.00 C ATOM 714 CG LEU A 49 4.998 -2.159 -6.063 1.00 0.00 C ATOM 715 CD1 LEU A 49 5.420 -1.164 -4.993 1.00 0.00 C ATOM 716 CD2 LEU A 49 5.325 -1.625 -7.450 1.00 0.00 C ATOM 0 H LEU A 49 7.070 -5.344 -4.831 1.00 0.00 H new ATOM 0 HA LEU A 49 5.105 -3.494 -3.763 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.756 -3.361 -5.856 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.430 -4.165 -6.671 1.00 0.00 H new ATOM 0 HG LEU A 49 3.919 -2.299 -5.995 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.928 -0.208 -5.171 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.134 -1.542 -4.011 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.501 -1.028 -5.029 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.834 -0.663 -7.595 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.403 -1.500 -7.547 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.972 -2.329 -8.203 1.00 0.00 H new ATOM 728 N ASP A 50 4.119 -5.972 -5.726 1.00 0.00 N ATOM 729 CA ASP A 50 2.992 -6.849 -6.026 1.00 0.00 C ATOM 730 C ASP A 50 2.433 -7.469 -4.749 1.00 0.00 C ATOM 731 O ASP A 50 1.219 -7.505 -4.546 1.00 0.00 O ATOM 732 CB ASP A 50 3.418 -7.949 -6.998 1.00 0.00 C ATOM 733 CG ASP A 50 3.932 -9.185 -6.285 1.00 0.00 C ATOM 734 OD1 ASP A 50 5.131 -9.215 -5.941 1.00 0.00 O ATOM 735 OD2 ASP A 50 3.134 -10.122 -6.073 1.00 0.00 O ATOM 0 H ASP A 50 4.930 -6.106 -6.330 1.00 0.00 H new ATOM 0 HA ASP A 50 2.210 -6.249 -6.491 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.571 -8.222 -7.627 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.195 -7.565 -7.659 1.00 0.00 H new ATOM 740 N GLN A 51 3.325 -7.957 -3.894 1.00 0.00 N ATOM 741 CA GLN A 51 2.920 -8.578 -2.638 1.00 0.00 C ATOM 742 C GLN A 51 2.265 -7.557 -1.713 1.00 0.00 C ATOM 743 O GLN A 51 1.206 -7.814 -1.141 1.00 0.00 O ATOM 744 CB GLN A 51 4.127 -9.212 -1.945 1.00 0.00 C ATOM 745 CG GLN A 51 4.728 -10.377 -2.714 1.00 0.00 C ATOM 746 CD GLN A 51 4.056 -11.698 -2.392 1.00 0.00 C ATOM 747 OE1 GLN A 51 4.118 -12.179 -1.260 1.00 0.00 O ATOM 748 NE2 GLN A 51 3.409 -12.292 -3.388 1.00 0.00 N ATOM 0 H GLN A 51 4.333 -7.935 -4.048 1.00 0.00 H new ATOM 0 HA GLN A 51 2.191 -9.356 -2.865 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.893 -8.450 -1.799 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.827 -9.557 -0.955 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.645 -10.183 -3.783 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.791 -10.449 -2.484 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.383 -11.857 -4.310 1.00 0.00 H new ATOM 0 HE22 GLN A 51 2.938 -13.183 -3.231 1.00 0.00 H new ATOM 757 N ALA A 52 2.903 -6.400 -1.571 1.00 0.00 N ATOM 758 CA ALA A 52 2.381 -5.341 -0.717 1.00 0.00 C ATOM 759 C ALA A 52 0.983 -4.920 -1.155 1.00 0.00 C ATOM 760 O ALA A 52 0.030 -4.997 -0.380 1.00 0.00 O ATOM 761 CB ALA A 52 3.321 -4.144 -0.726 1.00 0.00 C ATOM 0 H ALA A 52 3.782 -6.173 -2.036 1.00 0.00 H new ATOM 0 HA ALA A 52 2.313 -5.729 0.299 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.919 -3.361 -0.084 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.301 -4.448 -0.357 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.418 -3.765 -1.743 1.00 0.00 H new ATOM 767 N MET A 53 0.867 -4.474 -2.402 1.00 0.00 N ATOM 768 CA MET A 53 -0.416 -4.042 -2.943 1.00 0.00 C ATOM 769 C MET A 53 -1.525 -5.014 -2.553 1.00 0.00 C ATOM 770 O MET A 53 -2.496 -4.632 -1.900 1.00 0.00 O ATOM 771 CB MET A 53 -0.338 -3.923 -4.466 1.00 0.00 C ATOM 772 CG MET A 53 0.158 -2.568 -4.945 1.00 0.00 C ATOM 773 SD MET A 53 0.913 -2.644 -6.581 1.00 0.00 S ATOM 774 CE MET A 53 -0.523 -2.960 -7.603 1.00 0.00 C ATOM 0 H MET A 53 1.646 -4.403 -3.056 1.00 0.00 H new ATOM 0 HA MET A 53 -0.649 -3.064 -2.521 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.324 -4.699 -4.849 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.326 -4.109 -4.888 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.676 -1.867 -4.966 1.00 0.00 H new ATOM 0 HG3 MET A 53 0.884 -2.178 -4.232 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.432 -2.409 -8.539 1.00 0.00 H new ATOM 0 HE2 MET A 53 -0.591 -4.027 -7.815 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.422 -2.637 -7.078 1.00 0.00 H new ATOM 784 N SER A 54 -1.375 -6.270 -2.960 1.00 0.00 N ATOM 785 CA SER A 54 -2.366 -7.295 -2.656 1.00 0.00 C ATOM 786 C SER A 54 -2.670 -7.332 -1.162 1.00 0.00 C ATOM 787 O SER A 54 -3.831 -7.363 -0.754 1.00 0.00 O ATOM 788 CB SER A 54 -1.872 -8.666 -3.122 1.00 0.00 C ATOM 789 OG SER A 54 -2.940 -9.595 -3.199 1.00 0.00 O ATOM 0 H SER A 54 -0.577 -6.602 -3.501 1.00 0.00 H new ATOM 0 HA SER A 54 -3.284 -7.047 -3.189 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.397 -8.572 -4.098 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.113 -9.036 -2.433 1.00 0.00 H new ATOM 0 HG SER A 54 -2.598 -10.462 -3.501 1.00 0.00 H new ATOM 795 N ALA A 55 -1.618 -7.329 -0.350 1.00 0.00 N ATOM 796 CA ALA A 55 -1.770 -7.360 1.099 1.00 0.00 C ATOM 797 C ALA A 55 -2.708 -6.256 1.576 1.00 0.00 C ATOM 798 O ALA A 55 -3.414 -6.414 2.573 1.00 0.00 O ATOM 799 CB ALA A 55 -0.414 -7.231 1.776 1.00 0.00 C ATOM 0 H ALA A 55 -0.650 -7.305 -0.672 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.210 -8.319 1.372 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.544 -7.256 2.858 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.226 -8.058 1.468 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.048 -6.287 1.488 1.00 0.00 H new ATOM 805 N LEU A 56 -2.710 -5.137 0.859 1.00 0.00 N ATOM 806 CA LEU A 56 -3.561 -4.005 1.210 1.00 0.00 C ATOM 807 C LEU A 56 -4.950 -4.158 0.597 1.00 0.00 C ATOM 808 O LEU A 56 -5.957 -4.159 1.307 1.00 0.00 O ATOM 809 CB LEU A 56 -2.924 -2.697 0.738 1.00 0.00 C ATOM 810 CG LEU A 56 -1.463 -2.481 1.133 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.844 -1.367 0.304 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.353 -2.167 2.618 1.00 0.00 C ATOM 0 H LEU A 56 -2.132 -4.989 0.032 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.663 -3.981 2.295 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.996 -2.653 -0.349 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.512 -1.867 1.131 1.00 0.00 H new ATOM 0 HG LEU A 56 -0.914 -3.401 0.934 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.196 -1.228 0.600 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -0.889 -1.632 -0.752 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.395 -0.441 0.470 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.306 -2.016 2.881 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.917 -1.262 2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.757 -2.998 3.196 1.00 0.00 H new ATOM 824 N LEU A 57 -4.997 -4.289 -0.724 1.00 0.00 N ATOM 825 CA LEU A 57 -6.262 -4.445 -1.433 1.00 0.00 C ATOM 826 C LEU A 57 -7.145 -5.483 -0.749 1.00 0.00 C ATOM 827 O LEU A 57 -8.347 -5.278 -0.585 1.00 0.00 O ATOM 828 CB LEU A 57 -6.009 -4.852 -2.886 1.00 0.00 C ATOM 829 CG LEU A 57 -5.722 -3.711 -3.862 1.00 0.00 C ATOM 830 CD1 LEU A 57 -5.045 -4.239 -5.117 1.00 0.00 C ATOM 831 CD2 LEU A 57 -7.007 -2.976 -4.216 1.00 0.00 C ATOM 0 H LEU A 57 -4.174 -4.290 -1.326 1.00 0.00 H new ATOM 0 HA LEU A 57 -6.780 -3.486 -1.416 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.166 -5.542 -2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.880 -5.401 -3.246 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.045 -3.007 -3.378 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.849 -3.412 -5.800 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.104 -4.719 -4.848 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.696 -4.965 -5.604 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.784 -2.167 -4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.707 -3.670 -4.680 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.451 -2.563 -3.310 1.00 0.00 H new ATOM 843 N GLU A 58 -6.539 -6.597 -0.349 1.00 0.00 N ATOM 844 CA GLU A 58 -7.271 -7.667 0.319 1.00 0.00 C ATOM 845 C GLU A 58 -7.892 -7.170 1.621 1.00 0.00 C ATOM 846 O GLU A 58 -9.109 -7.222 1.802 1.00 0.00 O ATOM 847 CB GLU A 58 -6.344 -8.850 0.602 1.00 0.00 C ATOM 848 CG GLU A 58 -5.954 -9.630 -0.643 1.00 0.00 C ATOM 849 CD GLU A 58 -7.144 -10.289 -1.315 1.00 0.00 C ATOM 850 OE1 GLU A 58 -7.729 -11.212 -0.711 1.00 0.00 O ATOM 851 OE2 GLU A 58 -7.488 -9.882 -2.444 1.00 0.00 O ATOM 0 H GLU A 58 -5.544 -6.782 -0.476 1.00 0.00 H new ATOM 0 HA GLU A 58 -8.072 -7.994 -0.344 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.440 -8.484 1.089 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.834 -9.524 1.304 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.468 -8.958 -1.351 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.224 -10.394 -0.375 1.00 0.00 H new