USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 383 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 40 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 77 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00663) USER MOD Single : A 25 CYS SG : rot 180:sc= -0.018 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.0712 X(o=-0.071,f=-0.071) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 THR OG1 : rot 180:sc=-0.00277 USER MOD Single : A 75 ASN : amide:sc=-0.00171 X(o=-0.0017,f=-0.11) USER MOD Single : A 76 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.219) USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 8.620 7.976 7.326 1.00 0.00 N ATOM 275 CA ILE A 19 9.228 6.662 7.597 1.00 0.00 C ATOM 276 C ILE A 19 8.177 5.544 7.498 1.00 0.00 C ATOM 277 O ILE A 19 8.477 4.469 6.991 1.00 0.00 O ATOM 278 CB ILE A 19 9.940 6.657 8.975 1.00 0.00 C ATOM 279 CG1 ILE A 19 10.993 7.791 9.062 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.600 5.291 9.248 1.00 0.00 C ATOM 281 CD1 ILE A 19 11.681 7.921 10.428 1.00 0.00 C ATOM 0 HA ILE A 19 9.985 6.470 6.837 1.00 0.00 H new ATOM 0 HB ILE A 19 9.183 6.834 9.739 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.755 7.621 8.301 1.00 0.00 H new ATOM 0 HG13 ILE A 19 10.509 8.738 8.822 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.093 5.313 10.220 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.838 4.512 9.245 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.337 5.081 8.472 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.401 8.739 10.396 1.00 0.00 H new ATOM 0 HD12 ILE A 19 10.933 8.125 11.194 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.198 6.991 10.665 1.00 0.00 H new ATOM 293 N GLU A 20 6.933 5.806 7.907 1.00 0.00 N ATOM 294 CA GLU A 20 5.795 4.883 7.787 1.00 0.00 C ATOM 295 C GLU A 20 5.591 4.411 6.335 1.00 0.00 C ATOM 296 O GLU A 20 5.595 3.210 6.057 1.00 0.00 O ATOM 297 CB GLU A 20 4.525 5.578 8.315 1.00 0.00 C ATOM 298 CG GLU A 20 4.526 5.843 9.827 1.00 0.00 C ATOM 299 CD GLU A 20 4.162 4.576 10.629 1.00 0.00 C ATOM 300 OE1 GLU A 20 5.035 3.698 10.836 1.00 0.00 O ATOM 301 OE2 GLU A 20 2.984 4.443 11.050 1.00 0.00 O ATOM 0 H GLU A 20 6.679 6.692 8.344 1.00 0.00 H new ATOM 0 HA GLU A 20 6.005 3.995 8.383 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.402 6.527 7.793 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.660 4.963 8.067 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.510 6.197 10.134 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.815 6.636 10.058 1.00 0.00 H new ATOM 308 N ALA A 21 5.456 5.357 5.398 1.00 0.00 N ATOM 309 CA ALA A 21 5.330 5.086 3.965 1.00 0.00 C ATOM 310 C ALA A 21 6.541 4.314 3.407 1.00 0.00 C ATOM 311 O ALA A 21 6.367 3.338 2.667 1.00 0.00 O ATOM 312 CB ALA A 21 5.125 6.422 3.239 1.00 0.00 C ATOM 0 H ALA A 21 5.431 6.352 5.622 1.00 0.00 H new ATOM 0 HA ALA A 21 4.469 4.439 3.798 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.029 6.243 2.168 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.219 6.902 3.610 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.981 7.071 3.423 1.00 0.00 H new ATOM 318 N LYS A 22 7.765 4.715 3.789 1.00 0.00 N ATOM 319 CA LYS A 22 9.020 4.046 3.410 1.00 0.00 C ATOM 320 C LYS A 22 9.053 2.582 3.870 1.00 0.00 C ATOM 321 O LYS A 22 9.283 1.688 3.057 1.00 0.00 O ATOM 322 CB LYS A 22 10.222 4.841 3.960 1.00 0.00 C ATOM 323 CG LYS A 22 11.560 4.413 3.331 1.00 0.00 C ATOM 324 CD LYS A 22 11.798 4.999 1.927 1.00 0.00 C ATOM 325 CE LYS A 22 12.199 6.484 1.952 1.00 0.00 C ATOM 326 NZ LYS A 22 13.600 6.675 2.426 1.00 0.00 N ATOM 0 H LYS A 22 7.912 5.531 4.383 1.00 0.00 H new ATOM 0 HA LYS A 22 9.082 4.027 2.322 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.063 5.904 3.776 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.275 4.709 5.041 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.375 4.721 3.987 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.592 3.325 3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.580 4.426 1.429 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.891 4.884 1.333 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.094 6.905 0.952 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.518 7.033 2.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.848 7.684 2.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.683 6.343 3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.248 6.131 1.821 1.00 0.00 H new ATOM 340 N GLU A 23 8.792 2.333 5.153 1.00 0.00 N ATOM 341 CA GLU A 23 8.724 1.002 5.767 1.00 0.00 C ATOM 342 C GLU A 23 7.689 0.105 5.084 1.00 0.00 C ATOM 343 O GLU A 23 8.005 -1.031 4.742 1.00 0.00 O ATOM 344 CB GLU A 23 8.395 1.118 7.267 1.00 0.00 C ATOM 345 CG GLU A 23 9.594 1.536 8.128 1.00 0.00 C ATOM 346 CD GLU A 23 10.604 0.383 8.294 1.00 0.00 C ATOM 347 OE1 GLU A 23 10.344 -0.543 9.100 1.00 0.00 O ATOM 348 OE2 GLU A 23 11.664 0.397 7.622 1.00 0.00 O ATOM 0 H GLU A 23 8.615 3.082 5.822 1.00 0.00 H new ATOM 0 HA GLU A 23 9.704 0.542 5.640 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.593 1.844 7.399 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.019 0.159 7.623 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.090 2.392 7.670 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.244 1.857 9.109 1.00 0.00 H new ATOM 355 N ALA A 24 6.470 0.598 4.851 1.00 0.00 N ATOM 356 CA ALA A 24 5.420 -0.138 4.153 1.00 0.00 C ATOM 357 C ALA A 24 5.816 -0.537 2.717 1.00 0.00 C ATOM 358 O ALA A 24 5.664 -1.699 2.332 1.00 0.00 O ATOM 359 CB ALA A 24 4.148 0.712 4.192 1.00 0.00 C ATOM 0 H ALA A 24 6.184 1.531 5.147 1.00 0.00 H new ATOM 0 HA ALA A 24 5.248 -1.088 4.660 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.344 0.187 3.677 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.860 0.889 5.228 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.333 1.666 3.699 1.00 0.00 H new ATOM 365 N CYS A 25 6.355 0.408 1.937 1.00 0.00 N ATOM 366 CA CYS A 25 6.867 0.178 0.584 1.00 0.00 C ATOM 367 C CYS A 25 7.990 -0.882 0.563 1.00 0.00 C ATOM 368 O CYS A 25 7.910 -1.865 -0.177 1.00 0.00 O ATOM 369 CB CYS A 25 7.325 1.536 0.024 1.00 0.00 C ATOM 370 SG CYS A 25 7.815 1.396 -1.720 1.00 0.00 S ATOM 0 H CYS A 25 6.449 1.378 2.239 1.00 0.00 H new ATOM 0 HA CYS A 25 6.082 -0.233 -0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.519 2.263 0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.164 1.910 0.611 1.00 0.00 H new ATOM 0 HG CYS A 25 8.193 2.560 -2.159 1.00 0.00 H new ATOM 376 N ASP A 26 9.031 -0.704 1.382 1.00 0.00 N ATOM 377 CA ASP A 26 10.176 -1.619 1.471 1.00 0.00 C ATOM 378 C ASP A 26 9.791 -3.017 1.999 1.00 0.00 C ATOM 379 O ASP A 26 10.262 -4.027 1.475 1.00 0.00 O ATOM 380 CB ASP A 26 11.262 -0.988 2.353 1.00 0.00 C ATOM 381 CG ASP A 26 12.540 -1.845 2.369 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.224 -1.929 1.317 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.873 -2.423 3.431 1.00 0.00 O ATOM 0 H ASP A 26 9.104 0.094 2.013 1.00 0.00 H new ATOM 0 HA ASP A 26 10.556 -1.770 0.461 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.497 0.011 1.985 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.886 -0.873 3.370 1.00 0.00 H new ATOM 388 N TRP A 27 8.900 -3.089 2.996 1.00 0.00 N ATOM 389 CA TRP A 27 8.380 -4.345 3.525 1.00 0.00 C ATOM 390 C TRP A 27 7.644 -5.149 2.443 1.00 0.00 C ATOM 391 O TRP A 27 7.937 -6.336 2.287 1.00 0.00 O ATOM 392 CB TRP A 27 7.471 -4.125 4.742 1.00 0.00 C ATOM 393 CG TRP A 27 6.982 -5.401 5.360 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.621 -6.093 6.331 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.834 -6.222 4.975 1.00 0.00 C ATOM 396 NE1 TRP A 27 6.957 -7.284 6.566 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.875 -7.435 5.726 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.787 -6.093 4.033 1.00 0.00 C ATOM 399 CZ2 TRP A 27 4.957 -8.477 5.524 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.847 -7.122 3.839 1.00 0.00 C ATOM 401 CH2 TRP A 27 3.935 -8.314 4.574 1.00 0.00 C ATOM 0 H TRP A 27 8.519 -2.264 3.460 1.00 0.00 H new ATOM 0 HA TRP A 27 9.242 -4.925 3.856 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.014 -3.552 5.493 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.613 -3.524 4.441 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.513 -5.766 6.844 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.234 -7.965 7.273 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.707 -5.187 3.451 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 5.035 -9.392 6.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.052 -6.993 3.119 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.218 -9.105 4.410 1.00 0.00 H new ATOM 412 N LEU A 28 6.732 -4.532 1.672 1.00 0.00 N ATOM 413 CA LEU A 28 5.987 -5.219 0.608 1.00 0.00 C ATOM 414 C LEU A 28 6.910 -5.881 -0.434 1.00 0.00 C ATOM 415 O LEU A 28 6.643 -7.008 -0.856 1.00 0.00 O ATOM 416 CB LEU A 28 4.989 -4.232 -0.050 1.00 0.00 C ATOM 417 CG LEU A 28 3.659 -4.076 0.712 1.00 0.00 C ATOM 418 CD1 LEU A 28 2.883 -2.873 0.177 1.00 0.00 C ATOM 419 CD2 LEU A 28 2.762 -5.309 0.559 1.00 0.00 C ATOM 0 H LEU A 28 6.492 -3.545 1.770 1.00 0.00 H new ATOM 0 HA LEU A 28 5.428 -6.036 1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.464 -3.254 -0.133 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.776 -4.570 -1.064 1.00 0.00 H new ATOM 0 HG LEU A 28 3.915 -3.944 1.763 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.945 -2.773 0.723 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.478 -1.969 0.308 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.672 -3.018 -0.883 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.835 -5.156 1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.534 -5.464 -0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.278 -6.185 0.951 1.00 0.00 H new ATOM 431 N ARG A 29 8.036 -5.242 -0.785 1.00 0.00 N ATOM 432 CA ARG A 29 9.107 -5.857 -1.592 1.00 0.00 C ATOM 433 C ARG A 29 9.714 -7.084 -0.902 1.00 0.00 C ATOM 434 O ARG A 29 9.661 -8.181 -1.459 1.00 0.00 O ATOM 435 CB ARG A 29 10.161 -4.801 -1.984 1.00 0.00 C ATOM 436 CG ARG A 29 11.299 -5.402 -2.830 1.00 0.00 C ATOM 437 CD ARG A 29 12.150 -4.339 -3.536 1.00 0.00 C ATOM 438 NE ARG A 29 13.084 -3.659 -2.616 1.00 0.00 N ATOM 439 CZ ARG A 29 14.098 -2.881 -2.961 1.00 0.00 C ATOM 440 NH1 ARG A 29 14.337 -2.563 -4.203 1.00 0.00 N ATOM 441 NH2 ARG A 29 14.903 -2.404 -2.055 1.00 0.00 N ATOM 0 H ARG A 29 8.233 -4.278 -0.516 1.00 0.00 H new ATOM 0 HA ARG A 29 8.667 -6.232 -2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.679 -3.999 -2.543 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.578 -4.354 -1.082 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.941 -6.005 -2.188 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.874 -6.073 -3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.715 -4.807 -4.342 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.494 -3.599 -3.995 1.00 0.00 H new ATOM 0 HE ARG A 29 12.933 -3.803 -1.618 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.733 -2.916 -4.945 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.128 -1.961 -4.432 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.754 -2.629 -1.071 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.682 -1.805 -2.329 1.00 0.00 H new ATOM 455 N ALA A 30 10.266 -6.921 0.302 1.00 0.00 N ATOM 456 CA ALA A 30 10.908 -7.998 1.068 1.00 0.00 C ATOM 457 C ALA A 30 9.966 -9.184 1.391 1.00 0.00 C ATOM 458 O ALA A 30 10.408 -10.333 1.462 1.00 0.00 O ATOM 459 CB ALA A 30 11.500 -7.391 2.346 1.00 0.00 C ATOM 0 H ALA A 30 10.281 -6.022 0.783 1.00 0.00 H new ATOM 0 HA ALA A 30 11.693 -8.430 0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.982 -8.174 2.931 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.235 -6.631 2.081 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.704 -6.936 2.935 1.00 0.00 H new ATOM 465 N ALA A 31 8.666 -8.920 1.545 1.00 0.00 N ATOM 466 CA ALA A 31 7.588 -9.885 1.767 1.00 0.00 C ATOM 467 C ALA A 31 7.251 -10.768 0.547 1.00 0.00 C ATOM 468 O ALA A 31 6.499 -11.739 0.680 1.00 0.00 O ATOM 469 CB ALA A 31 6.353 -9.084 2.197 1.00 0.00 C ATOM 0 H ALA A 31 8.316 -7.962 1.516 1.00 0.00 H new ATOM 0 HA ALA A 31 7.920 -10.588 2.531 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.521 -9.765 2.374 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.575 -8.537 3.113 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.084 -8.380 1.410 1.00 0.00 H new ATOM 475 N GLY A 32 7.786 -10.448 -0.637 1.00 0.00 N ATOM 476 CA GLY A 32 7.544 -11.181 -1.884 1.00 0.00 C ATOM 477 C GLY A 32 6.423 -10.611 -2.762 1.00 0.00 C ATOM 478 O GLY A 32 6.011 -11.273 -3.718 1.00 0.00 O ATOM 0 H GLY A 32 8.414 -9.653 -0.757 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.467 -11.197 -2.464 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.303 -12.216 -1.639 1.00 0.00 H new ATOM 482 N PHE A 33 5.932 -9.399 -2.468 1.00 0.00 N ATOM 483 CA PHE A 33 4.889 -8.699 -3.233 1.00 0.00 C ATOM 484 C PHE A 33 5.299 -7.257 -3.634 1.00 0.00 C ATOM 485 O PHE A 33 4.592 -6.294 -3.306 1.00 0.00 O ATOM 486 CB PHE A 33 3.562 -8.742 -2.452 1.00 0.00 C ATOM 487 CG PHE A 33 3.060 -10.125 -2.076 1.00 0.00 C ATOM 488 CD1 PHE A 33 2.428 -10.935 -3.040 1.00 0.00 C ATOM 489 CD2 PHE A 33 3.198 -10.597 -0.754 1.00 0.00 C ATOM 490 CE1 PHE A 33 1.939 -12.206 -2.687 1.00 0.00 C ATOM 491 CE2 PHE A 33 2.707 -11.869 -0.403 1.00 0.00 C ATOM 492 CZ PHE A 33 2.078 -12.673 -1.367 1.00 0.00 C ATOM 0 H PHE A 33 6.260 -8.861 -1.666 1.00 0.00 H new ATOM 0 HA PHE A 33 4.751 -9.222 -4.179 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.681 -8.159 -1.539 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.795 -8.248 -3.048 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.319 -10.579 -4.054 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.681 -9.982 -0.010 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.456 -12.824 -3.430 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.814 -12.227 0.610 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.701 -13.648 -1.096 1.00 0.00 H new ATOM 502 N PRO A 34 6.408 -7.068 -4.384 1.00 0.00 N ATOM 503 CA PRO A 34 6.865 -5.742 -4.820 1.00 0.00 C ATOM 504 C PRO A 34 5.896 -5.039 -5.781 1.00 0.00 C ATOM 505 O PRO A 34 5.904 -3.811 -5.869 1.00 0.00 O ATOM 506 CB PRO A 34 8.221 -5.974 -5.496 1.00 0.00 C ATOM 507 CG PRO A 34 8.161 -7.427 -5.960 1.00 0.00 C ATOM 508 CD PRO A 34 7.309 -8.099 -4.888 1.00 0.00 C ATOM 0 HA PRO A 34 6.929 -5.076 -3.960 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.370 -5.294 -6.334 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.046 -5.811 -4.802 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.709 -7.516 -6.948 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.154 -7.871 -6.022 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.749 -8.937 -5.303 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.932 -8.497 -4.088 1.00 0.00 H new ATOM 516 N GLN A 35 5.032 -5.792 -6.472 1.00 0.00 N ATOM 517 CA GLN A 35 3.985 -5.241 -7.334 1.00 0.00 C ATOM 518 C GLN A 35 3.060 -4.298 -6.551 1.00 0.00 C ATOM 519 O GLN A 35 2.881 -3.152 -6.957 1.00 0.00 O ATOM 520 CB GLN A 35 3.212 -6.389 -8.007 1.00 0.00 C ATOM 521 CG GLN A 35 2.245 -5.866 -9.080 1.00 0.00 C ATOM 522 CD GLN A 35 1.476 -6.998 -9.757 1.00 0.00 C ATOM 523 OE1 GLN A 35 2.010 -7.779 -10.535 1.00 0.00 O ATOM 524 NE2 GLN A 35 0.194 -7.139 -9.495 1.00 0.00 N ATOM 0 H GLN A 35 5.042 -6.812 -6.447 1.00 0.00 H new ATOM 0 HA GLN A 35 4.446 -4.639 -8.117 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.917 -7.086 -8.460 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.654 -6.944 -7.253 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.540 -5.170 -8.625 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.804 -5.308 -9.831 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.268 -6.498 -8.850 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.337 -7.889 -9.937 1.00 0.00 H new ATOM 533 N TYR A 36 2.512 -4.735 -5.409 1.00 0.00 N ATOM 534 CA TYR A 36 1.619 -3.901 -4.595 1.00 0.00 C ATOM 535 C TYR A 36 2.282 -2.587 -4.153 1.00 0.00 C ATOM 536 O TYR A 36 1.633 -1.547 -4.217 1.00 0.00 O ATOM 537 CB TYR A 36 1.073 -4.687 -3.392 1.00 0.00 C ATOM 538 CG TYR A 36 0.175 -5.870 -3.724 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.827 -5.767 -4.713 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.321 -7.076 -3.009 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.647 -6.872 -5.009 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.488 -8.189 -3.312 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.474 -8.089 -4.318 1.00 0.00 C ATOM 544 OH TYR A 36 -2.273 -9.149 -4.615 1.00 0.00 O ATOM 0 H TYR A 36 2.673 -5.667 -5.027 1.00 0.00 H new ATOM 0 HA TYR A 36 0.777 -3.625 -5.230 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.917 -5.050 -2.806 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.515 -3.999 -2.756 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.965 -4.837 -5.244 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.058 -7.147 -2.223 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.411 -6.788 -5.768 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.354 -9.117 -2.776 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.026 -9.912 -4.052 1.00 0.00 H new ATOM 554 N ALA A 37 3.572 -2.597 -3.795 1.00 0.00 N ATOM 555 CA ALA A 37 4.343 -1.379 -3.524 1.00 0.00 C ATOM 556 C ALA A 37 4.422 -0.437 -4.745 1.00 0.00 C ATOM 557 O ALA A 37 4.171 0.765 -4.624 1.00 0.00 O ATOM 558 CB ALA A 37 5.741 -1.769 -3.031 1.00 0.00 C ATOM 0 H ALA A 37 4.112 -3.455 -3.685 1.00 0.00 H new ATOM 0 HA ALA A 37 3.824 -0.816 -2.748 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.320 -0.868 -2.828 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.654 -2.358 -2.118 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.245 -2.359 -3.796 1.00 0.00 H new ATOM 564 N GLN A 38 4.727 -0.971 -5.933 1.00 0.00 N ATOM 565 CA GLN A 38 4.812 -0.210 -7.191 1.00 0.00 C ATOM 566 C GLN A 38 3.505 0.502 -7.589 1.00 0.00 C ATOM 567 O GLN A 38 3.564 1.566 -8.213 1.00 0.00 O ATOM 568 CB GLN A 38 5.290 -1.131 -8.330 1.00 0.00 C ATOM 569 CG GLN A 38 6.818 -1.293 -8.368 1.00 0.00 C ATOM 570 CD GLN A 38 7.525 -0.014 -8.818 1.00 0.00 C ATOM 571 OE1 GLN A 38 8.170 0.679 -8.040 1.00 0.00 O ATOM 572 NE2 GLN A 38 7.424 0.361 -10.079 1.00 0.00 N ATOM 0 H GLN A 38 4.926 -1.964 -6.052 1.00 0.00 H new ATOM 0 HA GLN A 38 5.538 0.584 -7.016 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.829 -2.112 -8.215 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.949 -0.728 -9.284 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.176 -1.575 -7.378 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.078 -2.107 -9.045 1.00 0.00 H new ATOM 0 HE21 GLN A 38 6.890 -0.206 -10.738 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.879 1.217 -10.394 1.00 0.00 H new ATOM 581 N LEU A 39 2.328 -0.015 -7.206 1.00 0.00 N ATOM 582 CA LEU A 39 1.039 0.656 -7.448 1.00 0.00 C ATOM 583 C LEU A 39 0.839 1.979 -6.658 1.00 0.00 C ATOM 584 O LEU A 39 -0.128 2.695 -6.930 1.00 0.00 O ATOM 585 CB LEU A 39 -0.146 -0.316 -7.217 1.00 0.00 C ATOM 586 CG LEU A 39 -0.573 -1.274 -8.361 1.00 0.00 C ATOM 587 CD1 LEU A 39 -0.496 -0.675 -9.770 1.00 0.00 C ATOM 588 CD2 LEU A 39 0.248 -2.556 -8.397 1.00 0.00 C ATOM 0 H LEU A 39 2.241 -0.908 -6.721 1.00 0.00 H new ATOM 0 HA LEU A 39 1.062 0.951 -8.497 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.097 -0.929 -6.349 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.016 0.284 -6.950 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.615 -1.474 -8.113 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.814 -1.420 -10.500 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.149 0.195 -9.832 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.530 -0.374 -9.982 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.096 -3.186 -9.217 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.300 -2.311 -8.545 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.129 -3.091 -7.455 1.00 0.00 H new ATOM 600 N TYR A 40 1.730 2.353 -5.726 1.00 0.00 N ATOM 601 CA TYR A 40 1.710 3.663 -5.046 1.00 0.00 C ATOM 602 C TYR A 40 1.890 4.814 -6.046 1.00 0.00 C ATOM 603 O TYR A 40 1.045 5.707 -6.138 1.00 0.00 O ATOM 604 CB TYR A 40 2.771 3.726 -3.930 1.00 0.00 C ATOM 605 CG TYR A 40 2.837 5.059 -3.202 1.00 0.00 C ATOM 606 CD1 TYR A 40 1.663 5.686 -2.733 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.085 5.674 -3.006 1.00 0.00 C ATOM 608 CE1 TYR A 40 1.739 6.932 -2.074 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.167 6.910 -2.335 1.00 0.00 C ATOM 610 CZ TYR A 40 2.994 7.553 -1.882 1.00 0.00 C ATOM 611 OH TYR A 40 3.077 8.792 -1.319 1.00 0.00 O ATOM 0 H TYR A 40 2.493 1.750 -5.419 1.00 0.00 H new ATOM 0 HA TYR A 40 0.730 3.779 -4.582 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.565 2.939 -3.204 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.749 3.513 -4.362 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.704 5.211 -2.879 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.983 5.198 -3.371 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.839 7.410 -1.717 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.131 7.368 -2.166 1.00 0.00 H new ATOM 0 HH TYR A 40 4.017 9.064 -1.263 1.00 0.00 H new ATOM 621 N GLU A 41 2.964 4.780 -6.838 1.00 0.00 N ATOM 622 CA GLU A 41 3.259 5.815 -7.843 1.00 0.00 C ATOM 623 C GLU A 41 2.253 5.827 -9.012 1.00 0.00 C ATOM 624 O GLU A 41 2.055 6.860 -9.653 1.00 0.00 O ATOM 625 CB GLU A 41 4.689 5.648 -8.376 1.00 0.00 C ATOM 626 CG GLU A 41 5.747 5.863 -7.283 1.00 0.00 C ATOM 627 CD GLU A 41 7.165 5.911 -7.884 1.00 0.00 C ATOM 628 OE1 GLU A 41 7.637 7.015 -8.253 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.826 4.849 -7.986 1.00 0.00 O ATOM 0 H GLU A 41 3.658 4.034 -6.804 1.00 0.00 H new ATOM 0 HA GLU A 41 3.165 6.776 -7.338 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.803 4.649 -8.798 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.858 6.357 -9.186 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.542 6.793 -6.752 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.686 5.058 -6.551 1.00 0.00 H new ATOM 636 N ASP A 42 1.572 4.704 -9.267 1.00 0.00 N ATOM 637 CA ASP A 42 0.462 4.594 -10.230 1.00 0.00 C ATOM 638 C ASP A 42 -0.896 5.077 -9.657 1.00 0.00 C ATOM 639 O ASP A 42 -1.881 5.173 -10.390 1.00 0.00 O ATOM 640 CB ASP A 42 0.379 3.141 -10.721 1.00 0.00 C ATOM 641 CG ASP A 42 -0.393 3.013 -12.050 1.00 0.00 C ATOM 642 OD1 ASP A 42 -0.064 3.738 -13.025 1.00 0.00 O ATOM 643 OD2 ASP A 42 -1.305 2.158 -12.137 1.00 0.00 O ATOM 0 H ASP A 42 1.780 3.822 -8.799 1.00 0.00 H new ATOM 0 HA ASP A 42 0.672 5.260 -11.067 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.387 2.746 -10.850 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.108 2.531 -9.961 1.00 0.00 H new ATOM 648 N SER A 43 -0.952 5.415 -8.362 1.00 0.00 N ATOM 649 CA SER A 43 -2.142 5.815 -7.592 1.00 0.00 C ATOM 650 C SER A 43 -3.271 4.762 -7.618 1.00 0.00 C ATOM 651 O SER A 43 -4.424 5.044 -7.955 1.00 0.00 O ATOM 652 CB SER A 43 -2.592 7.224 -8.014 1.00 0.00 C ATOM 653 OG SER A 43 -3.368 7.853 -7.003 1.00 0.00 O ATOM 0 H SER A 43 -0.112 5.417 -7.784 1.00 0.00 H new ATOM 0 HA SER A 43 -1.863 5.864 -6.539 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.717 7.835 -8.234 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.175 7.160 -8.933 1.00 0.00 H new ATOM 0 HG SER A 43 -3.635 8.746 -7.304 1.00 0.00 H new ATOM 659 N GLN A 44 -2.930 3.515 -7.262 1.00 0.00 N ATOM 660 CA GLN A 44 -3.827 2.343 -7.268 1.00 0.00 C ATOM 661 C GLN A 44 -3.762 1.502 -5.971 1.00 0.00 C ATOM 662 O GLN A 44 -4.109 0.324 -5.981 1.00 0.00 O ATOM 663 CB GLN A 44 -3.543 1.478 -8.512 1.00 0.00 C ATOM 664 CG GLN A 44 -3.833 2.133 -9.871 1.00 0.00 C ATOM 665 CD GLN A 44 -5.311 2.420 -10.157 1.00 0.00 C ATOM 666 OE1 GLN A 44 -6.226 2.029 -9.442 1.00 0.00 O ATOM 667 NE2 GLN A 44 -5.608 3.098 -11.247 1.00 0.00 N ATOM 0 H GLN A 44 -1.987 3.283 -6.950 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.848 2.723 -7.311 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.495 1.181 -8.491 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.135 0.565 -8.438 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.280 3.070 -9.930 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.447 1.485 -10.658 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.863 3.434 -11.858 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.583 3.287 -11.480 1.00 0.00 H new ATOM 676 N PHE A 45 -3.320 2.071 -4.844 1.00 0.00 N ATOM 677 CA PHE A 45 -3.378 1.408 -3.524 1.00 0.00 C ATOM 678 C PHE A 45 -4.808 1.052 -3.041 1.00 0.00 C ATOM 679 O PHE A 45 -5.034 -0.110 -2.689 1.00 0.00 O ATOM 680 CB PHE A 45 -2.620 2.227 -2.461 1.00 0.00 C ATOM 681 CG PHE A 45 -1.299 1.605 -2.048 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.267 1.475 -2.992 1.00 0.00 C ATOM 683 CD2 PHE A 45 -1.096 1.151 -0.731 1.00 0.00 C ATOM 684 CE1 PHE A 45 0.967 0.920 -2.616 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.145 0.605 -0.355 1.00 0.00 C ATOM 686 CZ PHE A 45 1.177 0.484 -1.298 1.00 0.00 C ATOM 0 H PHE A 45 -2.911 3.005 -4.815 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.878 0.449 -3.662 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.436 3.229 -2.849 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.252 2.338 -1.580 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.423 1.803 -4.009 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.895 1.222 -0.008 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.759 0.828 -3.345 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.304 0.278 0.662 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.127 0.058 -1.012 1.00 0.00 H new ATOM 696 N PRO A 46 -5.778 1.995 -2.978 1.00 0.00 N ATOM 697 CA PRO A 46 -7.130 1.730 -2.470 1.00 0.00 C ATOM 698 C PRO A 46 -8.015 0.997 -3.505 1.00 0.00 C ATOM 699 O PRO A 46 -8.879 1.596 -4.150 1.00 0.00 O ATOM 700 CB PRO A 46 -7.673 3.108 -2.060 1.00 0.00 C ATOM 701 CG PRO A 46 -7.003 4.060 -3.047 1.00 0.00 C ATOM 702 CD PRO A 46 -5.628 3.424 -3.254 1.00 0.00 C ATOM 0 HA PRO A 46 -7.125 1.046 -1.621 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.760 3.150 -2.135 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.415 3.351 -1.029 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.560 4.131 -3.981 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.925 5.070 -2.645 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.276 3.586 -4.273 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.891 3.871 -2.587 1.00 0.00 H new ATOM 710 N ILE A 47 -7.807 -0.316 -3.653 1.00 0.00 N ATOM 711 CA ILE A 47 -8.537 -1.217 -4.570 1.00 0.00 C ATOM 712 C ILE A 47 -9.086 -2.458 -3.839 1.00 0.00 C ATOM 713 O ILE A 47 -8.687 -3.595 -4.092 1.00 0.00 O ATOM 714 CB ILE A 47 -7.695 -1.564 -5.825 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.309 -2.173 -5.495 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.556 -0.310 -6.710 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.607 -2.795 -6.711 1.00 0.00 C ATOM 0 H ILE A 47 -7.094 -0.808 -3.115 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.411 -0.678 -4.936 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.230 -2.344 -6.367 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.670 -1.396 -5.075 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.430 -2.936 -4.726 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.964 -0.552 -7.593 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.545 0.030 -7.018 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -7.060 0.480 -6.146 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.643 -3.202 -6.406 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.225 -3.595 -7.118 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.454 -2.031 -7.473 1.00 0.00 H new ATOM 729 N ASN A 48 -10.028 -2.227 -2.917 1.00 0.00 N ATOM 730 CA ASN A 48 -10.682 -3.234 -2.070 1.00 0.00 C ATOM 731 C ASN A 48 -9.658 -4.117 -1.317 1.00 0.00 C ATOM 732 O ASN A 48 -9.517 -5.310 -1.592 1.00 0.00 O ATOM 733 CB ASN A 48 -11.708 -4.047 -2.896 1.00 0.00 C ATOM 734 CG ASN A 48 -12.826 -3.212 -3.512 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.622 -2.398 -4.403 1.00 0.00 O ATOM 736 ND2 ASN A 48 -14.053 -3.395 -3.077 1.00 0.00 N ATOM 0 H ASN A 48 -10.373 -1.285 -2.731 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.239 -2.719 -1.287 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.181 -4.570 -3.694 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.151 -4.808 -2.254 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.822 -2.861 -3.482 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -14.236 -4.071 -2.335 1.00 0.00 H new ATOM 743 N ILE A 49 -8.955 -3.540 -0.332 1.00 0.00 N ATOM 744 CA ILE A 49 -7.946 -4.245 0.490 1.00 0.00 C ATOM 745 C ILE A 49 -8.535 -5.516 1.133 1.00 0.00 C ATOM 746 O ILE A 49 -7.888 -6.565 1.149 1.00 0.00 O ATOM 747 CB ILE A 49 -7.318 -3.286 1.532 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.548 -2.151 0.811 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.367 -4.043 2.481 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.119 -0.994 1.720 1.00 0.00 C ATOM 0 H ILE A 49 -9.068 -2.559 -0.076 1.00 0.00 H new ATOM 0 HA ILE A 49 -7.140 -4.577 -0.164 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.124 -2.856 2.127 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.661 -2.574 0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.175 -1.755 0.012 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.941 -3.345 3.202 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.922 -4.818 3.010 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.565 -4.502 1.903 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.587 -0.247 1.131 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -7.001 -0.540 2.172 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.463 -1.372 2.505 1.00 0.00 H new ATOM 762 N VAL A 50 -9.790 -5.448 1.592 1.00 0.00 N ATOM 763 CA VAL A 50 -10.546 -6.573 2.175 1.00 0.00 C ATOM 764 C VAL A 50 -10.714 -7.745 1.191 1.00 0.00 C ATOM 765 O VAL A 50 -10.678 -8.903 1.606 1.00 0.00 O ATOM 766 CB VAL A 50 -11.911 -6.107 2.727 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.654 -7.237 3.457 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.738 -4.961 3.737 1.00 0.00 C ATOM 0 H VAL A 50 -10.329 -4.582 1.569 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.953 -6.947 3.010 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.485 -5.781 1.860 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.609 -6.864 3.828 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.830 -8.062 2.767 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.051 -7.588 4.294 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.715 -4.653 4.109 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.123 -5.300 4.570 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.253 -4.116 3.249 1.00 0.00 H new ATOM 969 N LEU A 63 1.331 -14.354 6.103 1.00 0.00 N ATOM 970 CA LEU A 63 1.938 -13.231 5.371 1.00 0.00 C ATOM 971 C LEU A 63 0.919 -12.129 5.008 1.00 0.00 C ATOM 972 O LEU A 63 1.298 -11.007 4.668 1.00 0.00 O ATOM 973 CB LEU A 63 2.627 -13.792 4.100 1.00 0.00 C ATOM 974 CG LEU A 63 4.104 -13.404 3.900 1.00 0.00 C ATOM 975 CD1 LEU A 63 4.320 -11.895 3.825 1.00 0.00 C ATOM 976 CD2 LEU A 63 5.005 -13.974 4.998 1.00 0.00 C ATOM 0 HA LEU A 63 2.670 -12.752 6.021 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.559 -14.880 4.125 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.064 -13.457 3.229 1.00 0.00 H new ATOM 0 HG LEU A 63 4.379 -13.842 2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.380 -11.686 3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.755 -11.488 2.987 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.979 -11.432 4.751 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.037 -13.674 4.814 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.683 -13.593 5.967 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.938 -15.062 4.996 1.00 0.00 H new ATOM 988 N VAL A 64 -0.381 -12.435 5.078 1.00 0.00 N ATOM 989 CA VAL A 64 -1.476 -11.587 4.579 1.00 0.00 C ATOM 990 C VAL A 64 -2.012 -10.618 5.650 1.00 0.00 C ATOM 991 O VAL A 64 -2.535 -9.554 5.316 1.00 0.00 O ATOM 992 CB VAL A 64 -2.580 -12.473 3.960 1.00 0.00 C ATOM 993 CG1 VAL A 64 -3.698 -11.649 3.337 1.00 0.00 C ATOM 994 CG2 VAL A 64 -2.021 -13.360 2.834 1.00 0.00 C ATOM 0 H VAL A 64 -0.713 -13.305 5.495 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.081 -10.942 3.794 1.00 0.00 H new ATOM 0 HB VAL A 64 -2.963 -13.073 4.785 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -4.450 -12.316 2.915 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.157 -11.022 4.101 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -3.289 -11.018 2.548 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -2.823 -13.971 2.420 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -1.602 -12.730 2.049 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -1.241 -14.008 3.234 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.804 -10.907 6.940 1.00 0.00 N ATOM 1005 CA GLU A 65 -2.008 -9.946 8.040 1.00 0.00 C ATOM 1006 C GLU A 65 -1.165 -8.658 7.870 1.00 0.00 C ATOM 1007 O GLU A 65 -1.755 -7.583 7.727 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.752 -10.600 9.413 1.00 0.00 C ATOM 1009 CG GLU A 65 -3.037 -11.140 10.052 1.00 0.00 C ATOM 1010 CD GLU A 65 -2.751 -11.756 11.437 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -2.533 -11.001 12.416 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -2.753 -13.006 11.559 1.00 0.00 O ATOM 0 H GLU A 65 -1.486 -11.823 7.257 1.00 0.00 H new ATOM 0 HA GLU A 65 -3.055 -9.645 7.997 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.037 -11.415 9.297 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.296 -9.869 10.081 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.764 -10.334 10.152 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.483 -11.892 9.401 1.00 0.00 H new ATOM 1019 N PRO A 66 0.187 -8.711 7.855 1.00 0.00 N ATOM 1020 CA PRO A 66 1.012 -7.517 7.704 1.00 0.00 C ATOM 1021 C PRO A 66 0.847 -6.840 6.324 1.00 0.00 C ATOM 1022 O PRO A 66 0.975 -5.616 6.242 1.00 0.00 O ATOM 1023 CB PRO A 66 2.454 -7.957 7.971 1.00 0.00 C ATOM 1024 CG PRO A 66 2.443 -9.455 7.667 1.00 0.00 C ATOM 1025 CD PRO A 66 1.035 -9.881 8.064 1.00 0.00 C ATOM 0 HA PRO A 66 0.702 -6.748 8.412 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.159 -7.425 7.332 1.00 0.00 H new ATOM 0 HB3 PRO A 66 2.747 -7.761 9.002 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.642 -9.654 6.614 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.202 -9.988 8.240 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.696 -10.722 7.458 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.004 -10.205 9.104 1.00 0.00 H new ATOM 1033 N LEU A 67 0.477 -7.582 5.269 1.00 0.00 N ATOM 1034 CA LEU A 67 0.076 -7.022 3.976 1.00 0.00 C ATOM 1035 C LEU A 67 -1.087 -6.024 4.120 1.00 0.00 C ATOM 1036 O LEU A 67 -0.985 -4.899 3.633 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.218 -8.187 3.002 1.00 0.00 C ATOM 1038 CG LEU A 67 -0.720 -7.780 1.602 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.239 -8.791 0.560 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -2.252 -7.766 1.527 1.00 0.00 C ATOM 0 H LEU A 67 0.449 -8.601 5.294 1.00 0.00 H new ATOM 0 HA LEU A 67 0.890 -6.432 3.556 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.692 -8.776 2.884 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -0.963 -8.839 3.459 1.00 0.00 H new ATOM 0 HG LEU A 67 -0.329 -6.781 1.408 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.598 -8.496 -0.426 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.851 -8.819 0.556 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.626 -9.780 0.806 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.565 -7.474 0.524 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.636 -8.761 1.752 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.645 -7.053 2.251 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.153 -6.393 4.840 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.263 -5.485 5.151 1.00 0.00 C ATOM 1054 C CYS A 68 -2.780 -4.218 5.886 1.00 0.00 C ATOM 1055 O CYS A 68 -3.117 -3.102 5.482 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.331 -6.244 5.949 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.749 -5.144 6.226 1.00 0.00 S ATOM 0 H CYS A 68 -2.270 -7.331 5.224 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.707 -5.138 4.218 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.645 -7.135 5.406 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -3.922 -6.580 6.902 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.663 -5.776 6.900 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.944 -4.375 6.928 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.356 -3.249 7.683 1.00 0.00 C ATOM 1065 C ARG A 69 -0.592 -2.285 6.768 1.00 0.00 C ATOM 1066 O ARG A 69 -0.889 -1.092 6.777 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.468 -3.730 8.852 1.00 0.00 C ATOM 1068 CG ARG A 69 -1.239 -4.105 10.130 1.00 0.00 C ATOM 1069 CD ARG A 69 -2.002 -5.432 10.043 1.00 0.00 C ATOM 1070 NE ARG A 69 -2.719 -5.735 11.298 1.00 0.00 N ATOM 1071 CZ ARG A 69 -2.251 -6.332 12.381 1.00 0.00 C ATOM 1072 NH1 ARG A 69 -1.013 -6.731 12.481 1.00 0.00 N ATOM 1073 NH2 ARG A 69 -3.028 -6.536 13.406 1.00 0.00 N ATOM 0 H ARG A 69 -1.655 -5.290 7.273 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.191 -2.699 8.117 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.106 -4.596 8.522 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.249 -2.945 9.093 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -0.536 -4.158 10.961 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.946 -3.308 10.360 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -2.714 -5.389 9.219 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -1.304 -6.239 9.819 1.00 0.00 H new ATOM 0 HE ARG A 69 -3.697 -5.448 11.334 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.366 -6.586 11.706 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -0.692 -7.188 13.335 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -4.002 -6.235 13.376 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -2.663 -6.997 14.239 1.00 0.00 H new ATOM 1087 N ARG A 70 0.348 -2.776 5.952 1.00 0.00 N ATOM 1088 CA ARG A 70 1.137 -1.939 5.026 1.00 0.00 C ATOM 1089 C ARG A 70 0.298 -1.281 3.920 1.00 0.00 C ATOM 1090 O ARG A 70 0.560 -0.129 3.574 1.00 0.00 O ATOM 1091 CB ARG A 70 2.316 -2.729 4.432 1.00 0.00 C ATOM 1092 CG ARG A 70 3.358 -3.247 5.445 1.00 0.00 C ATOM 1093 CD ARG A 70 3.673 -2.309 6.620 1.00 0.00 C ATOM 1094 NE ARG A 70 4.927 -2.708 7.295 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.616 -2.017 8.185 1.00 0.00 C ATOM 1096 NH1 ARG A 70 5.220 -0.853 8.617 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.734 -2.483 8.663 1.00 0.00 N ATOM 0 H ARG A 70 0.587 -3.767 5.911 1.00 0.00 H new ATOM 0 HA ARG A 70 1.532 -1.120 5.628 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.917 -3.582 3.882 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.826 -2.094 3.708 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.005 -4.196 5.847 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.285 -3.453 4.910 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.760 -1.284 6.259 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.850 -2.326 7.334 1.00 0.00 H new ATOM 0 HE ARG A 70 5.303 -3.622 7.044 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.352 -0.447 8.267 1.00 0.00 H new ATOM 0 HH12 ARG A 70 5.778 -0.348 9.305 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.084 -3.389 8.350 1.00 0.00 H new ATOM 0 HH22 ARG A 70 7.260 -1.942 9.350 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.737 -1.950 3.402 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.704 -1.346 2.469 1.00 0.00 C ATOM 1113 C LEU A 71 -2.533 -0.214 3.112 1.00 0.00 C ATOM 1114 O LEU A 71 -2.840 0.779 2.448 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.609 -2.429 1.853 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.910 -3.379 0.856 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.904 -4.441 0.392 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -1.390 -2.662 -0.389 1.00 0.00 C ATOM 0 H LEU A 71 -0.932 -2.928 3.616 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.128 -0.879 1.670 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.037 -3.025 2.659 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.439 -1.940 1.343 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.060 -3.812 1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.415 -5.114 -0.312 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.257 -5.010 1.252 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.751 -3.958 -0.096 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.910 -3.383 -1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.222 -2.189 -0.911 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.667 -1.901 -0.095 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.851 -0.314 4.409 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.465 0.768 5.186 1.00 0.00 C ATOM 1132 C ASN A 72 -2.501 1.954 5.440 1.00 0.00 C ATOM 1133 O ASN A 72 -2.952 3.099 5.515 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.014 0.183 6.500 1.00 0.00 C ATOM 1135 CG ASN A 72 -4.731 1.232 7.338 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -5.781 1.743 6.975 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -4.189 1.591 8.481 1.00 0.00 N ATOM 0 H ASN A 72 -2.687 -1.160 4.954 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.284 1.189 4.602 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.702 -0.632 6.274 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.194 -0.243 7.077 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -4.644 2.294 9.063 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -3.313 1.166 8.786 1.00 0.00 H new ATOM 1144 N THR A 73 -1.185 1.722 5.537 1.00 0.00 N ATOM 1145 CA THR A 73 -0.174 2.763 5.825 1.00 0.00 C ATOM 1146 C THR A 73 -0.145 3.887 4.780 1.00 0.00 C ATOM 1147 O THR A 73 -0.274 5.060 5.143 1.00 0.00 O ATOM 1148 CB THR A 73 1.233 2.158 5.969 1.00 0.00 C ATOM 1149 OG1 THR A 73 1.239 1.088 6.890 1.00 0.00 O ATOM 1150 CG2 THR A 73 2.241 3.181 6.486 1.00 0.00 C ATOM 0 H THR A 73 -0.781 0.793 5.417 1.00 0.00 H new ATOM 0 HA THR A 73 -0.478 3.206 6.774 1.00 0.00 H new ATOM 0 HB THR A 73 1.511 1.818 4.971 1.00 0.00 H new ATOM 0 HG1 THR A 73 2.145 0.722 6.960 1.00 0.00 H new ATOM 0 HG21 THR A 73 3.222 2.713 6.573 1.00 0.00 H new ATOM 0 HG22 THR A 73 2.299 4.018 5.791 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.923 3.543 7.464 1.00 0.00 H new ATOM 1158 N LEU A 74 0.009 3.551 3.490 1.00 0.00 N ATOM 1159 CA LEU A 74 0.009 4.518 2.376 1.00 0.00 C ATOM 1160 C LEU A 74 -1.368 5.160 2.152 1.00 0.00 C ATOM 1161 O LEU A 74 -1.452 6.278 1.640 1.00 0.00 O ATOM 1162 CB LEU A 74 0.450 3.836 1.063 1.00 0.00 C ATOM 1163 CG LEU A 74 1.948 3.555 0.839 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.791 4.829 0.897 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.537 2.549 1.827 1.00 0.00 C ATOM 0 H LEU A 74 0.139 2.587 3.185 1.00 0.00 H new ATOM 0 HA LEU A 74 0.714 5.302 2.654 1.00 0.00 H new ATOM 0 HB2 LEU A 74 -0.078 2.885 0.991 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.103 4.456 0.236 1.00 0.00 H new ATOM 0 HG LEU A 74 1.991 3.124 -0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.839 4.579 0.733 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.458 5.521 0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.678 5.296 1.875 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.595 2.401 1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.426 2.929 2.843 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.011 1.599 1.736 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.448 4.481 2.555 1.00 0.00 N ATOM 1178 CA ASN A 75 -3.830 4.959 2.434 1.00 0.00 C ATOM 1179 C ASN A 75 -4.062 6.309 3.140 1.00 0.00 C ATOM 1180 O ASN A 75 -4.853 7.122 2.661 1.00 0.00 O ATOM 1181 CB ASN A 75 -4.791 3.865 2.941 1.00 0.00 C ATOM 1182 CG ASN A 75 -5.793 3.469 1.877 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -6.845 4.071 1.714 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -5.483 2.454 1.105 1.00 0.00 N ATOM 0 H ASN A 75 -2.383 3.559 2.986 1.00 0.00 H new ATOM 0 HA ASN A 75 -4.034 5.152 1.381 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -4.218 2.989 3.247 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -5.319 4.224 3.824 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -6.121 2.163 0.364 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -4.604 1.956 1.246 1.00 0.00 H new ATOM 1191 N LYS A 76 -3.306 6.589 4.213 1.00 0.00 N ATOM 1192 CA LYS A 76 -3.214 7.892 4.898 1.00 0.00 C ATOM 1193 C LYS A 76 -2.991 9.043 3.904 1.00 0.00 C ATOM 1194 O LYS A 76 -3.738 10.022 3.902 1.00 0.00 O ATOM 1195 CB LYS A 76 -2.071 7.816 5.930 1.00 0.00 C ATOM 1196 CG LYS A 76 -2.013 9.035 6.864 1.00 0.00 C ATOM 1197 CD LYS A 76 -0.651 9.236 7.551 1.00 0.00 C ATOM 1198 CE LYS A 76 -0.180 8.074 8.440 1.00 0.00 C ATOM 1199 NZ LYS A 76 0.551 7.025 7.688 1.00 0.00 N ATOM 0 H LYS A 76 -2.714 5.882 4.648 1.00 0.00 H new ATOM 0 HA LYS A 76 -4.157 8.102 5.403 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -2.191 6.913 6.529 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -1.121 7.725 5.404 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -2.254 9.930 6.291 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -2.782 8.930 7.629 1.00 0.00 H new ATOM 0 HD2 LYS A 76 0.102 9.410 6.782 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.700 10.139 8.159 1.00 0.00 H new ATOM 0 HE2 LYS A 76 0.465 8.465 9.227 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -1.044 7.626 8.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.098 6.440 8.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -0.129 6.426 7.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 1.198 7.473 7.007 1.00 0.00 H new ATOM 1213 N CYS A 77 -1.970 8.909 3.057 1.00 0.00 N ATOM 1214 CA CYS A 77 -1.633 9.852 1.992 1.00 0.00 C ATOM 1215 C CYS A 77 -2.609 9.734 0.806 1.00 0.00 C ATOM 1216 O CYS A 77 -3.214 10.728 0.401 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.179 9.590 1.569 1.00 0.00 C ATOM 1218 SG CYS A 77 0.366 10.850 0.380 1.00 0.00 S ATOM 0 H CYS A 77 -1.333 8.113 3.096 1.00 0.00 H new ATOM 0 HA CYS A 77 -1.727 10.875 2.355 1.00 0.00 H new ATOM 0 HB2 CYS A 77 0.470 9.601 2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -0.095 8.599 1.123 1.00 0.00 H new ATOM 0 HG CYS A 77 1.597 10.616 0.034 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.794 8.524 0.263 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.573 8.274 -0.959 1.00 0.00 C ATOM 1226 C ALA A 78 -5.066 8.682 -0.880 1.00 0.00 C ATOM 1227 O ALA A 78 -5.684 8.955 -1.912 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.416 6.799 -1.340 1.00 0.00 C ATOM 0 H ALA A 78 -2.400 7.675 0.667 1.00 0.00 H new ATOM 0 HA ALA A 78 -3.167 8.923 -1.735 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.988 6.594 -2.245 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.363 6.579 -1.518 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.785 6.172 -0.528 1.00 0.00 H new