USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=7 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 Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 179:sc= -0.0448 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=-0.00749 X(o=-0.0075,f=-0.0075) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 68 CYS SG : rot -36:sc= 0.941 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 THR OG1 : rot 139:sc= 0.345 USER MOD Single : A 75 ASN : amide:sc= 0.114 K(o=0.11,f=-1.7!) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 CYS SG : rot 180:sc= 0.0172 USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 7.889 8.000 7.584 1.00 0.00 N ATOM 275 CA ILE A 19 8.825 6.915 7.899 1.00 0.00 C ATOM 276 C ILE A 19 8.106 5.566 7.754 1.00 0.00 C ATOM 277 O ILE A 19 8.636 4.650 7.121 1.00 0.00 O ATOM 278 CB ILE A 19 9.436 7.088 9.311 1.00 0.00 C ATOM 279 CG1 ILE A 19 10.288 8.369 9.491 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.372 5.906 9.629 1.00 0.00 C ATOM 281 CD1 ILE A 19 9.543 9.709 9.475 1.00 0.00 C ATOM 0 HA ILE A 19 9.656 6.947 7.195 1.00 0.00 H new ATOM 0 HB ILE A 19 8.575 7.147 9.976 1.00 0.00 H new ATOM 0 HG12 ILE A 19 10.822 8.290 10.438 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.039 8.390 8.702 1.00 0.00 H new ATOM 0 HG21 ILE A 19 10.797 6.036 10.624 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.807 4.975 9.595 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.175 5.870 8.893 1.00 0.00 H new ATOM 0 HD11 ILE A 19 10.255 10.523 9.611 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.032 9.830 8.520 1.00 0.00 H new ATOM 0 HD13 ILE A 19 8.812 9.728 10.283 1.00 0.00 H new ATOM 293 N GLU A 20 6.874 5.456 8.267 1.00 0.00 N ATOM 294 CA GLU A 20 6.008 4.290 8.042 1.00 0.00 C ATOM 295 C GLU A 20 5.791 4.009 6.546 1.00 0.00 C ATOM 296 O GLU A 20 5.837 2.853 6.122 1.00 0.00 O ATOM 297 CB GLU A 20 4.654 4.452 8.748 1.00 0.00 C ATOM 298 CG GLU A 20 4.775 4.336 10.276 1.00 0.00 C ATOM 299 CD GLU A 20 3.408 4.340 10.994 1.00 0.00 C ATOM 300 OE1 GLU A 20 2.377 3.947 10.390 1.00 0.00 O ATOM 301 OE2 GLU A 20 3.366 4.704 12.194 1.00 0.00 O ATOM 0 H GLU A 20 6.448 6.175 8.852 1.00 0.00 H new ATOM 0 HA GLU A 20 6.527 3.434 8.473 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.227 5.422 8.492 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.963 3.693 8.382 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.306 3.417 10.524 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.378 5.163 10.651 1.00 0.00 H new ATOM 308 N ALA A 21 5.610 5.050 5.726 1.00 0.00 N ATOM 309 CA ALA A 21 5.435 4.912 4.283 1.00 0.00 C ATOM 310 C ALA A 21 6.656 4.300 3.570 1.00 0.00 C ATOM 311 O ALA A 21 6.491 3.469 2.669 1.00 0.00 O ATOM 312 CB ALA A 21 5.053 6.273 3.687 1.00 0.00 C ATOM 0 H ALA A 21 5.581 6.016 6.051 1.00 0.00 H new ATOM 0 HA ALA A 21 4.627 4.200 4.116 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.921 6.174 2.609 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.122 6.618 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.844 6.995 3.891 1.00 0.00 H new ATOM 318 N LYS A 22 7.881 4.660 3.984 1.00 0.00 N ATOM 319 CA LYS A 22 9.126 4.057 3.481 1.00 0.00 C ATOM 320 C LYS A 22 9.199 2.560 3.789 1.00 0.00 C ATOM 321 O LYS A 22 9.363 1.756 2.869 1.00 0.00 O ATOM 322 CB LYS A 22 10.360 4.805 4.015 1.00 0.00 C ATOM 323 CG LYS A 22 10.541 6.162 3.313 1.00 0.00 C ATOM 324 CD LYS A 22 11.828 6.891 3.724 1.00 0.00 C ATOM 325 CE LYS A 22 11.787 7.382 5.178 1.00 0.00 C ATOM 326 NZ LYS A 22 13.033 8.113 5.535 1.00 0.00 N ATOM 0 H LYS A 22 8.037 5.385 4.684 1.00 0.00 H new ATOM 0 HA LYS A 22 9.121 4.158 2.396 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.257 4.960 5.089 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.250 4.194 3.865 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.548 6.007 2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.684 6.797 3.538 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.678 6.222 3.594 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.988 7.741 3.061 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.926 8.035 5.320 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.656 6.532 5.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.977 8.433 6.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.851 7.481 5.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.143 8.937 4.910 1.00 0.00 H new ATOM 340 N GLU A 23 9.057 2.165 5.059 1.00 0.00 N ATOM 341 CA GLU A 23 9.109 0.742 5.433 1.00 0.00 C ATOM 342 C GLU A 23 7.951 -0.094 4.854 1.00 0.00 C ATOM 343 O GLU A 23 8.132 -1.286 4.620 1.00 0.00 O ATOM 344 CB GLU A 23 9.244 0.533 6.951 1.00 0.00 C ATOM 345 CG GLU A 23 8.055 1.022 7.784 1.00 0.00 C ATOM 346 CD GLU A 23 8.129 0.465 9.215 1.00 0.00 C ATOM 347 OE1 GLU A 23 8.786 1.085 10.085 1.00 0.00 O ATOM 348 OE2 GLU A 23 7.535 -0.612 9.469 1.00 0.00 O ATOM 0 H GLU A 23 8.906 2.802 5.841 1.00 0.00 H new ATOM 0 HA GLU A 23 10.020 0.366 4.967 1.00 0.00 H new ATOM 0 HB2 GLU A 23 9.390 -0.530 7.144 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.143 1.045 7.294 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.048 2.112 7.812 1.00 0.00 H new ATOM 0 HG3 GLU A 23 7.122 0.709 7.314 1.00 0.00 H new ATOM 355 N ALA A 24 6.788 0.505 4.569 1.00 0.00 N ATOM 356 CA ALA A 24 5.672 -0.164 3.900 1.00 0.00 C ATOM 357 C ALA A 24 6.033 -0.632 2.481 1.00 0.00 C ATOM 358 O ALA A 24 5.963 -1.829 2.188 1.00 0.00 O ATOM 359 CB ALA A 24 4.450 0.764 3.909 1.00 0.00 C ATOM 0 H ALA A 24 6.596 1.480 4.800 1.00 0.00 H new ATOM 0 HA ALA A 24 5.431 -1.073 4.452 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.615 0.271 3.412 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.175 0.993 4.938 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.691 1.688 3.383 1.00 0.00 H new ATOM 365 N CYS A 25 6.445 0.290 1.605 1.00 0.00 N ATOM 366 CA CYS A 25 6.874 -0.040 0.243 1.00 0.00 C ATOM 367 C CYS A 25 8.077 -1.000 0.222 1.00 0.00 C ATOM 368 O CYS A 25 8.095 -1.944 -0.568 1.00 0.00 O ATOM 369 CB CYS A 25 7.177 1.252 -0.524 1.00 0.00 C ATOM 370 SG CYS A 25 5.624 2.102 -0.925 1.00 0.00 S ATOM 0 H CYS A 25 6.490 1.286 1.821 1.00 0.00 H new ATOM 0 HA CYS A 25 6.058 -0.568 -0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.814 1.902 0.076 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.725 1.024 -1.438 1.00 0.00 H new ATOM 0 HG CYS A 25 5.885 3.212 -1.549 1.00 0.00 H new ATOM 376 N ASP A 26 9.064 -0.796 1.101 1.00 0.00 N ATOM 377 CA ASP A 26 10.235 -1.672 1.226 1.00 0.00 C ATOM 378 C ASP A 26 9.867 -3.108 1.657 1.00 0.00 C ATOM 379 O ASP A 26 10.312 -4.075 1.032 1.00 0.00 O ATOM 380 CB ASP A 26 11.238 -1.041 2.197 1.00 0.00 C ATOM 381 CG ASP A 26 12.550 -1.838 2.250 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.326 -1.792 1.266 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.815 -2.502 3.279 1.00 0.00 O ATOM 0 H ASP A 26 9.073 -0.011 1.752 1.00 0.00 H new ATOM 0 HA ASP A 26 10.690 -1.766 0.240 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.446 -0.016 1.891 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.800 -0.993 3.194 1.00 0.00 H new ATOM 388 N TRP A 27 9.022 -3.261 2.686 1.00 0.00 N ATOM 389 CA TRP A 27 8.570 -4.568 3.179 1.00 0.00 C ATOM 390 C TRP A 27 7.810 -5.370 2.116 1.00 0.00 C ATOM 391 O TRP A 27 8.053 -6.569 1.976 1.00 0.00 O ATOM 392 CB TRP A 27 7.714 -4.407 4.443 1.00 0.00 C ATOM 393 CG TRP A 27 7.249 -5.708 5.031 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.930 -6.436 5.946 1.00 0.00 C ATOM 395 CD2 TRP A 27 6.065 -6.499 4.688 1.00 0.00 C ATOM 396 NE1 TRP A 27 7.265 -7.627 6.176 1.00 0.00 N ATOM 397 CE2 TRP A 27 6.134 -7.736 5.398 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.967 -6.322 3.818 1.00 0.00 C ATOM 399 CZ2 TRP A 27 5.187 -8.758 5.225 1.00 0.00 C ATOM 400 CZ3 TRP A 27 4.001 -7.333 3.652 1.00 0.00 C ATOM 401 CH2 TRP A 27 4.111 -8.551 4.345 1.00 0.00 C ATOM 0 H TRP A 27 8.630 -2.474 3.203 1.00 0.00 H new ATOM 0 HA TRP A 27 9.467 -5.136 3.426 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.290 -3.865 5.193 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.844 -3.795 4.206 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.851 -6.134 6.423 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.574 -8.337 6.840 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.866 -5.396 3.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 5.284 -9.691 5.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.167 -7.171 2.985 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.371 -9.325 4.202 1.00 0.00 H new ATOM 412 N LEU A 28 6.925 -4.734 1.336 1.00 0.00 N ATOM 413 CA LEU A 28 6.146 -5.405 0.281 1.00 0.00 C ATOM 414 C LEU A 28 7.036 -6.140 -0.742 1.00 0.00 C ATOM 415 O LEU A 28 6.676 -7.230 -1.197 1.00 0.00 O ATOM 416 CB LEU A 28 5.230 -4.379 -0.419 1.00 0.00 C ATOM 417 CG LEU A 28 4.012 -3.944 0.421 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.379 -2.687 -0.180 1.00 0.00 C ATOM 419 CD2 LEU A 28 2.938 -5.029 0.483 1.00 0.00 C ATOM 0 H LEU A 28 6.727 -3.737 1.418 1.00 0.00 H new ATOM 0 HA LEU A 28 5.536 -6.172 0.758 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.818 -3.496 -0.671 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.876 -4.805 -1.358 1.00 0.00 H new ATOM 0 HG LEU A 28 4.379 -3.752 1.429 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.520 -2.389 0.421 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.112 -1.880 -0.191 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.054 -2.895 -1.199 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.100 -4.678 1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.591 -5.255 -0.525 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.356 -5.929 0.933 1.00 0.00 H new ATOM 431 N ARG A 29 8.218 -5.593 -1.067 1.00 0.00 N ATOM 432 CA ARG A 29 9.211 -6.250 -1.939 1.00 0.00 C ATOM 433 C ARG A 29 9.795 -7.505 -1.285 1.00 0.00 C ATOM 434 O ARG A 29 9.749 -8.583 -1.877 1.00 0.00 O ATOM 435 CB ARG A 29 10.325 -5.273 -2.376 1.00 0.00 C ATOM 436 CG ARG A 29 9.811 -3.900 -2.855 1.00 0.00 C ATOM 437 CD ARG A 29 10.608 -3.309 -4.025 1.00 0.00 C ATOM 438 NE ARG A 29 12.051 -3.180 -3.740 1.00 0.00 N ATOM 439 CZ ARG A 29 12.994 -2.850 -4.606 1.00 0.00 C ATOM 440 NH1 ARG A 29 12.719 -2.535 -5.842 1.00 0.00 N ATOM 441 NH2 ARG A 29 14.246 -2.830 -4.248 1.00 0.00 N ATOM 0 H ARG A 29 8.516 -4.677 -0.731 1.00 0.00 H new ATOM 0 HA ARG A 29 8.685 -6.566 -2.840 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.008 -5.121 -1.540 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.901 -5.733 -3.179 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.767 -3.998 -3.153 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.840 -3.201 -2.019 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.473 -3.940 -4.904 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.204 -2.327 -4.272 1.00 0.00 H new ATOM 0 HE ARG A 29 12.349 -3.363 -2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.752 -2.539 -6.166 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.471 -2.285 -6.484 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.507 -3.070 -3.292 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.966 -2.574 -4.924 1.00 0.00 H new ATOM 455 N ALA A 30 10.294 -7.384 -0.052 1.00 0.00 N ATOM 456 CA ALA A 30 10.850 -8.491 0.736 1.00 0.00 C ATOM 457 C ALA A 30 9.828 -9.615 1.025 1.00 0.00 C ATOM 458 O ALA A 30 10.192 -10.792 1.065 1.00 0.00 O ATOM 459 CB ALA A 30 11.421 -7.912 2.038 1.00 0.00 C ATOM 0 H ALA A 30 10.324 -6.491 0.440 1.00 0.00 H new ATOM 0 HA ALA A 30 11.636 -8.967 0.149 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.840 -8.717 2.641 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.203 -7.190 1.803 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.626 -7.417 2.596 1.00 0.00 H new ATOM 465 N ALA A 31 8.546 -9.267 1.176 1.00 0.00 N ATOM 466 CA ALA A 31 7.423 -10.190 1.347 1.00 0.00 C ATOM 467 C ALA A 31 7.065 -11.012 0.086 1.00 0.00 C ATOM 468 O ALA A 31 6.257 -11.940 0.168 1.00 0.00 O ATOM 469 CB ALA A 31 6.217 -9.367 1.807 1.00 0.00 C ATOM 0 H ALA A 31 8.251 -8.290 1.182 1.00 0.00 H new ATOM 0 HA ALA A 31 7.718 -10.935 2.086 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.359 -10.025 1.945 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.452 -8.874 2.750 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.981 -8.615 1.054 1.00 0.00 H new ATOM 475 N GLY A 32 7.650 -10.685 -1.074 1.00 0.00 N ATOM 476 CA GLY A 32 7.454 -11.391 -2.344 1.00 0.00 C ATOM 477 C GLY A 32 6.426 -10.756 -3.290 1.00 0.00 C ATOM 478 O GLY A 32 6.124 -11.351 -4.326 1.00 0.00 O ATOM 0 H GLY A 32 8.292 -9.897 -1.155 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.412 -11.450 -2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.144 -12.414 -2.129 1.00 0.00 H new ATOM 482 N PHE A 33 5.905 -9.562 -2.974 1.00 0.00 N ATOM 483 CA PHE A 33 4.935 -8.829 -3.802 1.00 0.00 C ATOM 484 C PHE A 33 5.367 -7.367 -4.069 1.00 0.00 C ATOM 485 O PHE A 33 4.649 -6.427 -3.704 1.00 0.00 O ATOM 486 CB PHE A 33 3.536 -8.913 -3.172 1.00 0.00 C ATOM 487 CG PHE A 33 3.014 -10.307 -2.884 1.00 0.00 C ATOM 488 CD1 PHE A 33 2.773 -11.210 -3.937 1.00 0.00 C ATOM 489 CD2 PHE A 33 2.735 -10.689 -1.558 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.267 -12.496 -3.663 1.00 0.00 C ATOM 491 CE2 PHE A 33 2.223 -11.968 -1.287 1.00 0.00 C ATOM 492 CZ PHE A 33 1.991 -12.874 -2.337 1.00 0.00 C ATOM 0 H PHE A 33 6.151 -9.067 -2.117 1.00 0.00 H new ATOM 0 HA PHE A 33 4.901 -9.308 -4.781 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.547 -8.351 -2.238 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.831 -8.413 -3.836 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.976 -10.916 -4.956 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.915 -9.997 -0.748 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.091 -13.191 -4.471 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.007 -12.257 -0.269 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.601 -13.859 -2.125 1.00 0.00 H new ATOM 502 N PRO A 34 6.503 -7.135 -4.764 1.00 0.00 N ATOM 503 CA PRO A 34 6.959 -5.786 -5.118 1.00 0.00 C ATOM 504 C PRO A 34 5.991 -5.047 -6.058 1.00 0.00 C ATOM 505 O PRO A 34 6.004 -3.816 -6.107 1.00 0.00 O ATOM 506 CB PRO A 34 8.336 -5.977 -5.766 1.00 0.00 C ATOM 507 CG PRO A 34 8.285 -7.397 -6.322 1.00 0.00 C ATOM 508 CD PRO A 34 7.413 -8.134 -5.308 1.00 0.00 C ATOM 0 HA PRO A 34 7.006 -5.155 -4.231 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.512 -5.245 -6.554 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.140 -5.861 -5.039 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.851 -7.423 -7.322 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.279 -7.838 -6.394 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.863 -8.946 -5.783 1.00 0.00 H new ATOM 0 HD3 PRO A 34 8.021 -8.579 -4.520 1.00 0.00 H new ATOM 516 N GLN A 35 5.115 -5.775 -6.763 1.00 0.00 N ATOM 517 CA GLN A 35 4.067 -5.192 -7.602 1.00 0.00 C ATOM 518 C GLN A 35 3.110 -4.273 -6.828 1.00 0.00 C ATOM 519 O GLN A 35 2.717 -3.248 -7.375 1.00 0.00 O ATOM 520 CB GLN A 35 3.312 -6.281 -8.386 1.00 0.00 C ATOM 521 CG GLN A 35 2.509 -7.277 -7.529 1.00 0.00 C ATOM 522 CD GLN A 35 1.690 -8.221 -8.409 1.00 0.00 C ATOM 523 OE1 GLN A 35 2.188 -9.195 -8.960 1.00 0.00 O ATOM 524 NE2 GLN A 35 0.409 -7.970 -8.586 1.00 0.00 N ATOM 0 H GLN A 35 5.116 -6.795 -6.765 1.00 0.00 H new ATOM 0 HA GLN A 35 4.571 -4.548 -8.323 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.629 -5.795 -9.083 1.00 0.00 H new ATOM 0 HB3 GLN A 35 4.032 -6.840 -8.983 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.189 -7.855 -6.904 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.845 -6.732 -6.858 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.020 -7.163 -8.134 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.154 -8.583 -9.175 1.00 0.00 H new ATOM 533 N TYR A 36 2.769 -4.567 -5.562 1.00 0.00 N ATOM 534 CA TYR A 36 1.889 -3.694 -4.772 1.00 0.00 C ATOM 535 C TYR A 36 2.515 -2.313 -4.548 1.00 0.00 C ATOM 536 O TYR A 36 1.850 -1.305 -4.777 1.00 0.00 O ATOM 537 CB TYR A 36 1.506 -4.336 -3.429 1.00 0.00 C ATOM 538 CG TYR A 36 0.459 -5.432 -3.519 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.803 -5.163 -4.092 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.727 -6.709 -2.991 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.775 -6.179 -4.170 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.239 -7.730 -3.071 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.492 -7.467 -3.668 1.00 0.00 C ATOM 544 OH TYR A 36 -2.434 -8.445 -3.763 1.00 0.00 O ATOM 0 H TYR A 36 3.089 -5.399 -5.067 1.00 0.00 H new ATOM 0 HA TYR A 36 0.976 -3.561 -5.353 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.405 -4.749 -2.971 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.138 -3.556 -2.762 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.023 -4.176 -4.471 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.679 -6.907 -2.522 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.737 -5.972 -4.614 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.023 -8.712 -2.677 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.086 -9.274 -3.373 1.00 0.00 H new ATOM 554 N ALA A 37 3.797 -2.253 -4.169 1.00 0.00 N ATOM 555 CA ALA A 37 4.523 -1.000 -3.948 1.00 0.00 C ATOM 556 C ALA A 37 4.536 -0.074 -5.185 1.00 0.00 C ATOM 557 O ALA A 37 4.479 1.147 -5.037 1.00 0.00 O ATOM 558 CB ALA A 37 5.943 -1.332 -3.469 1.00 0.00 C ATOM 0 H ALA A 37 4.365 -3.084 -4.006 1.00 0.00 H new ATOM 0 HA ALA A 37 3.997 -0.433 -3.180 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.496 -0.408 -3.300 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.890 -1.898 -2.539 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.453 -1.926 -4.227 1.00 0.00 H new ATOM 564 N GLN A 38 4.543 -0.627 -6.405 1.00 0.00 N ATOM 565 CA GLN A 38 4.449 0.153 -7.648 1.00 0.00 C ATOM 566 C GLN A 38 3.123 0.926 -7.805 1.00 0.00 C ATOM 567 O GLN A 38 3.132 2.018 -8.379 1.00 0.00 O ATOM 568 CB GLN A 38 4.692 -0.759 -8.866 1.00 0.00 C ATOM 569 CG GLN A 38 6.179 -1.083 -9.089 1.00 0.00 C ATOM 570 CD GLN A 38 6.934 0.109 -9.679 1.00 0.00 C ATOM 571 OE1 GLN A 38 6.826 0.429 -10.857 1.00 0.00 O ATOM 572 NE2 GLN A 38 7.714 0.826 -8.897 1.00 0.00 N ATOM 0 H GLN A 38 4.614 -1.633 -6.559 1.00 0.00 H new ATOM 0 HA GLN A 38 5.229 0.913 -7.591 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.140 -1.689 -8.732 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.293 -0.277 -9.759 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.635 -1.370 -8.142 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.269 -1.939 -9.758 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.818 0.577 -7.913 1.00 0.00 H new ATOM 0 HE22 GLN A 38 8.214 1.631 -9.275 1.00 0.00 H new ATOM 581 N LEU A 39 1.995 0.436 -7.262 1.00 0.00 N ATOM 582 CA LEU A 39 0.701 1.141 -7.328 1.00 0.00 C ATOM 583 C LEU A 39 0.670 2.428 -6.472 1.00 0.00 C ATOM 584 O LEU A 39 -0.253 3.229 -6.625 1.00 0.00 O ATOM 585 CB LEU A 39 -0.487 0.206 -6.971 1.00 0.00 C ATOM 586 CG LEU A 39 -0.964 -0.830 -8.021 1.00 0.00 C ATOM 587 CD1 LEU A 39 -1.482 -0.227 -9.331 1.00 0.00 C ATOM 588 CD2 LEU A 39 0.103 -1.861 -8.379 1.00 0.00 C ATOM 0 H LEU A 39 1.953 -0.455 -6.767 1.00 0.00 H new ATOM 0 HA LEU A 39 0.585 1.451 -8.366 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -0.217 -0.340 -6.067 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.339 0.837 -6.719 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.797 -1.311 -7.508 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.793 -1.028 -10.002 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.333 0.422 -9.122 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.690 0.355 -9.802 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.296 -2.556 -9.118 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.975 -1.354 -8.791 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.393 -2.411 -7.484 1.00 0.00 H new ATOM 600 N TYR A 40 1.663 2.670 -5.605 1.00 0.00 N ATOM 601 CA TYR A 40 1.782 3.915 -4.829 1.00 0.00 C ATOM 602 C TYR A 40 1.982 5.133 -5.743 1.00 0.00 C ATOM 603 O TYR A 40 1.261 6.123 -5.634 1.00 0.00 O ATOM 604 CB TYR A 40 2.942 3.800 -3.825 1.00 0.00 C ATOM 605 CG TYR A 40 3.185 5.016 -2.946 1.00 0.00 C ATOM 606 CD1 TYR A 40 2.113 5.659 -2.292 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.506 5.468 -2.740 1.00 0.00 C ATOM 608 CE1 TYR A 40 2.357 6.755 -1.440 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.753 6.561 -1.889 1.00 0.00 C ATOM 610 CZ TYR A 40 3.682 7.209 -1.242 1.00 0.00 C ATOM 611 OH TYR A 40 3.945 8.270 -0.434 1.00 0.00 O ATOM 0 H TYR A 40 2.412 2.003 -5.420 1.00 0.00 H new ATOM 0 HA TYR A 40 0.850 4.063 -4.284 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.754 2.942 -3.180 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.856 3.588 -4.379 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.102 5.310 -2.445 1.00 0.00 H new ATOM 0 HD2 TYR A 40 5.328 4.974 -3.236 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.535 7.246 -0.940 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.765 6.904 -1.731 1.00 0.00 H new ATOM 0 HH TYR A 40 4.910 8.437 -0.418 1.00 0.00 H new ATOM 621 N GLU A 41 2.934 5.049 -6.678 1.00 0.00 N ATOM 622 CA GLU A 41 3.244 6.126 -7.632 1.00 0.00 C ATOM 623 C GLU A 41 2.124 6.340 -8.669 1.00 0.00 C ATOM 624 O GLU A 41 1.922 7.457 -9.149 1.00 0.00 O ATOM 625 CB GLU A 41 4.582 5.839 -8.336 1.00 0.00 C ATOM 626 CG GLU A 41 5.750 5.697 -7.344 1.00 0.00 C ATOM 627 CD GLU A 41 7.106 5.639 -8.075 1.00 0.00 C ATOM 628 OE1 GLU A 41 7.440 4.586 -8.670 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.858 6.644 -8.048 1.00 0.00 O ATOM 0 H GLU A 41 3.520 4.222 -6.797 1.00 0.00 H new ATOM 0 HA GLU A 41 3.324 7.050 -7.060 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.492 4.923 -8.921 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.800 6.645 -9.037 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.745 6.538 -6.651 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.617 4.793 -6.750 1.00 0.00 H new ATOM 636 N ASP A 42 1.349 5.294 -8.978 1.00 0.00 N ATOM 637 CA ASP A 42 0.116 5.351 -9.780 1.00 0.00 C ATOM 638 C ASP A 42 -1.113 5.870 -8.996 1.00 0.00 C ATOM 639 O ASP A 42 -2.170 6.094 -9.591 1.00 0.00 O ATOM 640 CB ASP A 42 -0.165 3.957 -10.372 1.00 0.00 C ATOM 641 CG ASP A 42 0.676 3.688 -11.632 1.00 0.00 C ATOM 642 OD1 ASP A 42 1.805 3.155 -11.522 1.00 0.00 O ATOM 643 OD2 ASP A 42 0.199 4.001 -12.750 1.00 0.00 O ATOM 0 H ASP A 42 1.569 4.348 -8.666 1.00 0.00 H new ATOM 0 HA ASP A 42 0.282 6.077 -10.576 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.049 3.195 -9.623 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.224 3.874 -10.618 1.00 0.00 H new ATOM 648 N SER A 43 -0.993 6.098 -7.681 1.00 0.00 N ATOM 649 CA SER A 43 -2.064 6.521 -6.754 1.00 0.00 C ATOM 650 C SER A 43 -3.251 5.540 -6.669 1.00 0.00 C ATOM 651 O SER A 43 -4.410 5.949 -6.572 1.00 0.00 O ATOM 652 CB SER A 43 -2.519 7.962 -7.045 1.00 0.00 C ATOM 653 OG SER A 43 -1.423 8.867 -7.019 1.00 0.00 O ATOM 0 H SER A 43 -0.098 5.987 -7.204 1.00 0.00 H new ATOM 0 HA SER A 43 -1.619 6.502 -5.759 1.00 0.00 H new ATOM 0 HB2 SER A 43 -3.003 8.002 -8.021 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.262 8.267 -6.308 1.00 0.00 H new ATOM 0 HG SER A 43 -1.743 9.774 -7.209 1.00 0.00 H new ATOM 659 N GLN A 44 -2.971 4.231 -6.696 1.00 0.00 N ATOM 660 CA GLN A 44 -3.957 3.136 -6.695 1.00 0.00 C ATOM 661 C GLN A 44 -3.735 2.116 -5.554 1.00 0.00 C ATOM 662 O GLN A 44 -4.031 0.932 -5.698 1.00 0.00 O ATOM 663 CB GLN A 44 -4.001 2.475 -8.085 1.00 0.00 C ATOM 664 CG GLN A 44 -4.526 3.403 -9.191 1.00 0.00 C ATOM 665 CD GLN A 44 -4.904 2.644 -10.465 1.00 0.00 C ATOM 666 OE1 GLN A 44 -4.187 1.782 -10.959 1.00 0.00 O ATOM 667 NE2 GLN A 44 -6.051 2.924 -11.048 1.00 0.00 N ATOM 0 H GLN A 44 -2.011 3.888 -6.720 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.936 3.568 -6.488 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.999 2.139 -8.350 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.633 1.588 -8.036 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.397 3.944 -8.823 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.765 4.147 -9.428 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.663 3.638 -10.653 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.328 2.427 -11.894 1.00 0.00 H new ATOM 676 N PHE A 45 -3.223 2.558 -4.400 1.00 0.00 N ATOM 677 CA PHE A 45 -3.277 1.793 -3.138 1.00 0.00 C ATOM 678 C PHE A 45 -4.708 1.525 -2.606 1.00 0.00 C ATOM 679 O PHE A 45 -4.971 0.391 -2.190 1.00 0.00 O ATOM 680 CB PHE A 45 -2.396 2.465 -2.067 1.00 0.00 C ATOM 681 CG PHE A 45 -1.081 1.745 -1.835 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.176 1.575 -2.896 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.763 1.229 -0.563 1.00 0.00 C ATOM 684 CE1 PHE A 45 1.042 0.908 -2.686 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.468 0.581 -0.352 1.00 0.00 C ATOM 686 CZ PHE A 45 1.369 0.413 -1.415 1.00 0.00 C ATOM 0 H PHE A 45 -2.756 3.460 -4.309 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.879 0.805 -3.370 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.192 3.493 -2.367 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.948 2.511 -1.128 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.418 1.958 -3.876 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.465 1.331 0.251 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.730 0.776 -3.507 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.720 0.212 0.631 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.309 -0.095 -1.255 1.00 0.00 H new ATOM 696 N PRO A 46 -5.644 2.502 -2.572 1.00 0.00 N ATOM 697 CA PRO A 46 -7.008 2.286 -2.075 1.00 0.00 C ATOM 698 C PRO A 46 -7.905 1.588 -3.118 1.00 0.00 C ATOM 699 O PRO A 46 -8.748 2.215 -3.764 1.00 0.00 O ATOM 700 CB PRO A 46 -7.503 3.678 -1.653 1.00 0.00 C ATOM 701 CG PRO A 46 -6.783 4.614 -2.618 1.00 0.00 C ATOM 702 CD PRO A 46 -5.434 3.926 -2.824 1.00 0.00 C ATOM 0 HA PRO A 46 -7.037 1.599 -1.229 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.586 3.764 -1.742 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.250 3.897 -0.616 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.328 4.723 -3.556 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.666 5.613 -2.199 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.067 4.089 -3.837 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.685 4.333 -2.145 1.00 0.00 H new ATOM 710 N ILE A 47 -7.724 0.270 -3.281 1.00 0.00 N ATOM 711 CA ILE A 47 -8.448 -0.588 -4.243 1.00 0.00 C ATOM 712 C ILE A 47 -9.008 -1.863 -3.582 1.00 0.00 C ATOM 713 O ILE A 47 -8.703 -2.988 -3.983 1.00 0.00 O ATOM 714 CB ILE A 47 -7.600 -0.871 -5.510 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.228 -1.517 -5.194 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.436 0.425 -6.326 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.497 -2.044 -6.437 1.00 0.00 C ATOM 0 H ILE A 47 -7.045 -0.252 -2.728 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.321 -0.031 -4.583 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.140 -1.607 -6.106 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.596 -0.782 -4.695 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.375 -2.339 -4.493 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.840 0.222 -7.215 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.417 0.794 -6.624 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.935 1.177 -5.717 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.544 -2.483 -6.140 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.109 -2.802 -6.925 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.318 -1.222 -7.130 1.00 0.00 H new ATOM 729 N ASN A 48 -9.856 -1.678 -2.566 1.00 0.00 N ATOM 730 CA ASN A 48 -10.493 -2.732 -1.759 1.00 0.00 C ATOM 731 C ASN A 48 -9.459 -3.707 -1.150 1.00 0.00 C ATOM 732 O ASN A 48 -9.315 -4.844 -1.605 1.00 0.00 O ATOM 733 CB ASN A 48 -11.590 -3.459 -2.576 1.00 0.00 C ATOM 734 CG ASN A 48 -12.732 -2.570 -3.050 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.561 -1.616 -3.798 1.00 0.00 O ATOM 736 ND2 ASN A 48 -13.952 -2.861 -2.655 1.00 0.00 N ATOM 0 H ASN A 48 -10.133 -0.743 -2.266 1.00 0.00 H new ATOM 0 HA ASN A 48 -10.982 -2.254 -0.910 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.126 -3.924 -3.446 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.003 -4.263 -1.967 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.739 -2.295 -2.972 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -14.111 -3.653 -2.032 1.00 0.00 H new ATOM 743 N ILE A 49 -8.761 -3.282 -0.084 1.00 0.00 N ATOM 744 CA ILE A 49 -7.754 -4.111 0.615 1.00 0.00 C ATOM 745 C ILE A 49 -8.333 -5.487 0.989 1.00 0.00 C ATOM 746 O ILE A 49 -7.685 -6.506 0.769 1.00 0.00 O ATOM 747 CB ILE A 49 -7.157 -3.391 1.850 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.423 -2.089 1.451 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.172 -4.323 2.588 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.006 -1.232 2.656 1.00 0.00 C ATOM 0 H ILE A 49 -8.876 -2.353 0.321 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.931 -4.271 -0.081 1.00 0.00 H new ATOM 0 HB ILE A 49 -7.986 -3.132 2.508 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.536 -2.344 0.871 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.070 -1.500 0.802 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.760 -3.805 3.454 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.697 -5.219 2.918 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.363 -4.604 1.914 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.497 -0.334 2.305 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.892 -0.948 3.224 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.333 -1.805 3.295 1.00 0.00 H new ATOM 762 N VAL A 50 -9.569 -5.530 1.500 1.00 0.00 N ATOM 763 CA VAL A 50 -10.264 -6.766 1.918 1.00 0.00 C ATOM 764 C VAL A 50 -10.434 -7.782 0.775 1.00 0.00 C ATOM 765 O VAL A 50 -10.408 -8.988 1.025 1.00 0.00 O ATOM 766 CB VAL A 50 -11.617 -6.447 2.593 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.259 -7.691 3.226 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.449 -5.415 3.722 1.00 0.00 C ATOM 0 H VAL A 50 -10.131 -4.691 1.640 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.618 -7.244 2.655 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.253 -6.059 1.797 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.207 -7.416 3.688 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.435 -8.442 2.456 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -11.591 -8.099 3.985 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.419 -5.212 4.177 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -10.769 -5.810 4.477 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.040 -4.491 3.313 1.00 0.00 H new ATOM 969 N LEU A 63 0.850 -14.071 6.611 1.00 0.00 N ATOM 970 CA LEU A 63 1.367 -12.926 5.841 1.00 0.00 C ATOM 971 C LEU A 63 0.285 -11.887 5.485 1.00 0.00 C ATOM 972 O LEU A 63 0.619 -10.749 5.150 1.00 0.00 O ATOM 973 CB LEU A 63 2.061 -13.431 4.560 1.00 0.00 C ATOM 974 CG LEU A 63 3.505 -13.914 4.779 1.00 0.00 C ATOM 975 CD1 LEU A 63 3.995 -14.678 3.548 1.00 0.00 C ATOM 976 CD2 LEU A 63 4.462 -12.736 5.006 1.00 0.00 C ATOM 0 HA LEU A 63 2.084 -12.414 6.482 1.00 0.00 H new ATOM 0 HB2 LEU A 63 1.475 -14.249 4.140 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.065 -12.630 3.821 1.00 0.00 H new ATOM 0 HG LEU A 63 3.499 -14.556 5.660 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.018 -15.016 3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.351 -15.541 3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.965 -14.023 2.677 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.474 -13.113 5.157 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.445 -12.081 4.135 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.148 -12.176 5.887 1.00 0.00 H new ATOM 988 N VAL A 64 -1.001 -12.242 5.586 1.00 0.00 N ATOM 989 CA VAL A 64 -2.141 -11.348 5.301 1.00 0.00 C ATOM 990 C VAL A 64 -2.203 -10.171 6.287 1.00 0.00 C ATOM 991 O VAL A 64 -2.563 -9.062 5.891 1.00 0.00 O ATOM 992 CB VAL A 64 -3.462 -12.149 5.298 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.699 -11.289 5.051 1.00 0.00 C ATOM 994 CG2 VAL A 64 -3.436 -13.222 4.198 1.00 0.00 C ATOM 0 H VAL A 64 -1.290 -13.177 5.874 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.994 -10.921 4.309 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.532 -12.586 6.294 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.588 -11.919 5.063 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.779 -10.534 5.833 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.614 -10.799 4.081 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -4.374 -13.777 4.209 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -3.309 -12.744 3.227 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.607 -13.906 4.377 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.801 -10.380 7.547 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.653 -9.332 8.572 1.00 0.00 C ATOM 1006 C GLU A 65 -0.664 -8.219 8.156 1.00 0.00 C ATOM 1007 O GLU A 65 -1.111 -7.095 7.918 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.278 -9.944 9.937 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.490 -10.322 10.797 1.00 0.00 C ATOM 1010 CD GLU A 65 -3.154 -9.085 11.437 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -2.553 -8.478 12.358 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -4.285 -8.724 11.033 1.00 0.00 O ATOM 0 H GLU A 65 -1.562 -11.309 7.894 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.625 -8.850 8.671 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.669 -10.833 9.772 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.661 -9.233 10.487 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.220 -10.848 10.182 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.177 -11.012 11.581 1.00 0.00 H new ATOM 1019 N PRO A 66 0.660 -8.456 8.039 1.00 0.00 N ATOM 1020 CA PRO A 66 1.600 -7.390 7.693 1.00 0.00 C ATOM 1021 C PRO A 66 1.321 -6.785 6.308 1.00 0.00 C ATOM 1022 O PRO A 66 1.477 -5.574 6.145 1.00 0.00 O ATOM 1023 CB PRO A 66 2.995 -8.003 7.826 1.00 0.00 C ATOM 1024 CG PRO A 66 2.755 -9.500 7.630 1.00 0.00 C ATOM 1025 CD PRO A 66 1.376 -9.703 8.255 1.00 0.00 C ATOM 0 HA PRO A 66 1.498 -6.536 8.363 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.680 -7.606 7.076 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.433 -7.792 8.802 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.767 -9.777 6.576 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.517 -10.101 8.126 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.855 -10.540 7.790 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.457 -9.929 9.318 1.00 0.00 H new ATOM 1033 N LEU A 67 0.813 -7.572 5.348 1.00 0.00 N ATOM 1034 CA LEU A 67 0.300 -7.080 4.065 1.00 0.00 C ATOM 1035 C LEU A 67 -0.778 -5.998 4.258 1.00 0.00 C ATOM 1036 O LEU A 67 -0.592 -4.868 3.803 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.184 -8.281 3.226 1.00 0.00 C ATOM 1038 CG LEU A 67 -0.807 -7.942 1.857 1.00 0.00 C ATOM 1039 CD1 LEU A 67 0.147 -7.161 0.952 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.197 -9.236 1.140 1.00 0.00 C ATOM 0 H LEU A 67 0.747 -8.585 5.445 1.00 0.00 H new ATOM 0 HA LEU A 67 1.100 -6.585 3.515 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.662 -8.949 3.063 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -0.919 -8.834 3.810 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.678 -7.316 2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.344 -6.950 0.002 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.421 -6.223 1.435 1.00 0.00 H new ATOM 0 HD13 LEU A 67 1.045 -7.753 0.773 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.638 -8.997 0.172 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.310 -9.852 0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.922 -9.782 1.744 1.00 0.00 H new ATOM 1052 N CYS A 68 -1.887 -6.305 4.943 1.00 0.00 N ATOM 1053 CA CYS A 68 -2.954 -5.322 5.150 1.00 0.00 C ATOM 1054 C CYS A 68 -2.503 -4.108 5.984 1.00 0.00 C ATOM 1055 O CYS A 68 -2.906 -2.990 5.663 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.229 -5.997 5.681 1.00 0.00 C ATOM 1057 SG CYS A 68 -4.143 -6.359 7.460 1.00 0.00 S ATOM 0 H CYS A 68 -2.067 -7.219 5.359 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.204 -4.902 4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -5.085 -5.351 5.487 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -4.399 -6.924 5.134 1.00 0.00 H new ATOM 0 HG CYS A 68 -2.929 -6.703 7.775 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.611 -4.273 6.978 1.00 0.00 N ATOM 1064 CA ARG A 69 -0.991 -3.154 7.723 1.00 0.00 C ATOM 1065 C ARG A 69 -0.216 -2.198 6.802 1.00 0.00 C ATOM 1066 O ARG A 69 -0.457 -0.989 6.842 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.081 -3.651 8.867 1.00 0.00 C ATOM 1068 CG ARG A 69 -0.783 -3.875 10.219 1.00 0.00 C ATOM 1069 CD ARG A 69 -1.610 -5.163 10.279 1.00 0.00 C ATOM 1070 NE ARG A 69 -2.106 -5.461 11.637 1.00 0.00 N ATOM 1071 CZ ARG A 69 -3.124 -4.931 12.287 1.00 0.00 C ATOM 1072 NH1 ARG A 69 -3.881 -4.004 11.770 1.00 0.00 N ATOM 1073 NH2 ARG A 69 -3.397 -5.324 13.499 1.00 0.00 N ATOM 0 H ARG A 69 -1.296 -5.191 7.291 1.00 0.00 H new ATOM 0 HA ARG A 69 -1.817 -2.596 8.165 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.383 -4.588 8.558 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.723 -2.928 9.009 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -0.032 -3.899 11.008 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.435 -3.026 10.425 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -2.457 -5.078 9.598 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -1.002 -5.997 9.928 1.00 0.00 H new ATOM 0 HE ARG A 69 -1.588 -6.178 12.145 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -3.696 -3.661 10.827 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -4.658 -3.622 12.308 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -2.824 -6.041 13.944 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -4.184 -4.915 14.003 1.00 0.00 H new ATOM 1087 N ARG A 70 0.704 -2.712 5.973 1.00 0.00 N ATOM 1088 CA ARG A 70 1.512 -1.886 5.047 1.00 0.00 C ATOM 1089 C ARG A 70 0.675 -1.213 3.952 1.00 0.00 C ATOM 1090 O ARG A 70 0.958 -0.070 3.597 1.00 0.00 O ATOM 1091 CB ARG A 70 2.677 -2.697 4.444 1.00 0.00 C ATOM 1092 CG ARG A 70 3.756 -3.184 5.434 1.00 0.00 C ATOM 1093 CD ARG A 70 4.091 -2.214 6.583 1.00 0.00 C ATOM 1094 NE ARG A 70 5.373 -2.552 7.239 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.615 -3.500 8.128 1.00 0.00 C ATOM 1096 NH1 ARG A 70 4.696 -4.337 8.523 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.801 -3.624 8.648 1.00 0.00 N ATOM 0 H ARG A 70 0.913 -3.709 5.921 1.00 0.00 H new ATOM 0 HA ARG A 70 1.932 -1.079 5.647 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.261 -3.567 3.936 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.162 -2.085 3.683 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.428 -4.130 5.865 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.670 -3.388 4.876 1.00 0.00 H new ATOM 0 HD2 ARG A 70 4.140 -1.196 6.196 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.289 -2.236 7.321 1.00 0.00 H new ATOM 0 HE ARG A 70 6.174 -1.980 6.971 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.751 -4.273 8.144 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.922 -5.055 9.211 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.549 -2.988 8.370 1.00 0.00 H new ATOM 0 HH22 ARG A 70 6.983 -4.357 9.334 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.388 -1.859 3.463 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.371 -1.221 2.573 1.00 0.00 C ATOM 1113 C LEU A 71 -2.170 -0.109 3.287 1.00 0.00 C ATOM 1114 O LEU A 71 -2.350 0.980 2.734 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.293 -2.292 1.957 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.589 -3.292 1.010 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.588 -4.352 0.543 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -0.990 -2.632 -0.232 1.00 0.00 C ATOM 0 H LEU A 71 -0.594 -2.836 3.670 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.830 -0.727 1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.766 -2.851 2.764 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.089 -1.791 1.406 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.774 -3.730 1.585 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.088 -5.054 -0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -2.980 -4.888 1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.409 -3.870 0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.512 -3.390 -0.852 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.781 -2.143 -0.801 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.250 -1.891 0.071 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.621 -0.348 4.523 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.418 0.585 5.326 1.00 0.00 C ATOM 1132 C ASN A 72 -2.695 1.909 5.655 1.00 0.00 C ATOM 1133 O ASN A 72 -3.304 2.973 5.528 1.00 0.00 O ATOM 1134 CB ASN A 72 -3.888 -0.133 6.603 1.00 0.00 C ATOM 1135 CG ASN A 72 -4.727 0.763 7.499 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -5.787 1.244 7.128 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -4.281 1.023 8.709 1.00 0.00 N ATOM 0 H ASN A 72 -2.435 -1.226 5.008 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.276 0.883 4.724 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.469 -1.013 6.328 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.019 -0.486 7.158 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -4.820 1.624 9.333 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -3.397 0.624 9.023 1.00 0.00 H new ATOM 1144 N THR A 73 -1.414 1.887 6.055 1.00 0.00 N ATOM 1145 CA THR A 73 -0.686 3.134 6.387 1.00 0.00 C ATOM 1146 C THR A 73 -0.557 4.093 5.189 1.00 0.00 C ATOM 1147 O THR A 73 -0.703 5.308 5.346 1.00 0.00 O ATOM 1148 CB THR A 73 0.664 2.860 7.076 1.00 0.00 C ATOM 1149 OG1 THR A 73 1.186 4.067 7.590 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.734 2.233 6.186 1.00 0.00 C ATOM 0 H THR A 73 -0.862 1.035 6.157 1.00 0.00 H new ATOM 0 HA THR A 73 -1.304 3.657 7.118 1.00 0.00 H new ATOM 0 HB THR A 73 0.437 2.133 7.855 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.568 3.906 8.478 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.645 2.081 6.765 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.378 1.274 5.810 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.944 2.896 5.347 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.389 3.565 3.966 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.406 4.355 2.725 1.00 0.00 C ATOM 1160 C LEU A 74 -1.812 4.790 2.282 1.00 0.00 C ATOM 1161 O LEU A 74 -1.934 5.819 1.620 1.00 0.00 O ATOM 1162 CB LEU A 74 0.286 3.573 1.591 1.00 0.00 C ATOM 1163 CG LEU A 74 1.721 4.050 1.319 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.633 3.818 2.515 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.334 3.308 0.138 1.00 0.00 C ATOM 0 H LEU A 74 -0.236 2.569 3.810 1.00 0.00 H new ATOM 0 HA LEU A 74 0.141 5.272 2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.304 2.514 1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 74 -0.302 3.671 0.679 1.00 0.00 H new ATOM 0 HG LEU A 74 1.645 5.117 1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.638 4.169 2.280 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.250 4.365 3.376 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.666 2.753 2.746 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.349 3.667 -0.030 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.358 2.240 0.352 1.00 0.00 H new ATOM 0 HD23 LEU A 74 1.734 3.486 -0.754 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.877 4.062 2.644 1.00 0.00 N ATOM 1178 CA ASN A 75 -4.256 4.444 2.304 1.00 0.00 C ATOM 1179 C ASN A 75 -4.648 5.816 2.882 1.00 0.00 C ATOM 1180 O ASN A 75 -5.307 6.594 2.190 1.00 0.00 O ATOM 1181 CB ASN A 75 -5.243 3.337 2.731 1.00 0.00 C ATOM 1182 CG ASN A 75 -5.552 2.363 1.610 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -6.696 2.159 1.240 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -4.556 1.733 1.029 1.00 0.00 N ATOM 0 H ASN A 75 -2.809 3.196 3.178 1.00 0.00 H new ATOM 0 HA ASN A 75 -4.309 4.549 1.220 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -4.826 2.790 3.577 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -6.170 3.796 3.074 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -4.741 1.076 0.271 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -3.598 1.901 1.336 1.00 0.00 H new ATOM 1191 N LYS A 76 -4.193 6.161 4.097 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.341 7.505 4.690 1.00 0.00 C ATOM 1193 C LYS A 76 -3.749 8.587 3.778 1.00 0.00 C ATOM 1194 O LYS A 76 -4.441 9.537 3.410 1.00 0.00 O ATOM 1195 CB LYS A 76 -3.711 7.519 6.099 1.00 0.00 C ATOM 1196 CG LYS A 76 -3.735 8.892 6.807 1.00 0.00 C ATOM 1197 CD LYS A 76 -5.130 9.514 7.011 1.00 0.00 C ATOM 1198 CE LYS A 76 -6.063 8.688 7.910 1.00 0.00 C ATOM 1199 NZ LYS A 76 -5.634 8.700 9.335 1.00 0.00 N ATOM 0 H LYS A 76 -3.704 5.506 4.707 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.401 7.737 4.789 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -4.235 6.795 6.723 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -2.677 7.184 6.022 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -3.259 8.786 7.782 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -3.128 9.589 6.229 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -5.013 10.507 7.444 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -5.603 9.644 6.038 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -7.077 9.081 7.835 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -6.092 7.659 7.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -6.294 8.130 9.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -4.677 8.301 9.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -5.631 9.678 9.688 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.486 8.422 3.385 1.00 0.00 N ATOM 1214 CA CYS A 77 -1.768 9.329 2.487 1.00 0.00 C ATOM 1215 C CYS A 77 -2.447 9.449 1.109 1.00 0.00 C ATOM 1216 O CYS A 77 -2.667 10.559 0.623 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.315 8.842 2.344 1.00 0.00 C ATOM 1218 SG CYS A 77 0.508 8.766 3.964 1.00 0.00 S ATOM 0 H CYS A 77 -1.918 7.632 3.691 1.00 0.00 H new ATOM 0 HA CYS A 77 -1.783 10.328 2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.302 7.856 1.879 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.234 9.513 1.684 1.00 0.00 H new ATOM 0 HG CYS A 77 1.730 8.350 3.811 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.797 8.319 0.484 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.407 8.251 -0.845 1.00 0.00 C ATOM 1226 C ALA A 78 -4.862 8.770 -0.910 1.00 0.00 C ATOM 1227 O ALA A 78 -5.324 9.161 -1.983 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.321 6.797 -1.325 1.00 0.00 C ATOM 0 H ALA A 78 -2.659 7.400 0.904 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.852 8.922 -1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.769 6.714 -2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.276 6.491 -1.372 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.857 6.152 -0.629 1.00 0.00 H new