USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 377 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 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.198 K(o=-0.2,f=-2!) USER MOD Single : A 45 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.4) USER MOD Single : A 48 GLN : amide:sc= -0.642 X(o=-0.64,f=-0.82) USER MOD Single : A 49 GLN : amide:sc= -0.42 X(o=-0.42,f=0) USER MOD Single : A 51 TYR OH : rot -102:sc= -0.138 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0.0658 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 63 THR OG1 : rot 19:sc= 0.332 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HE2:sc= -7.74! C(o=-7.7!,f=-8.2!) USER MOD Single : A 74 THR OG1 : rot -109:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -5.762 -3.650 4.713 1.00 0.00 N ATOM 379 CA ALA A 27 -6.145 -2.340 5.204 1.00 0.00 C ATOM 380 C ALA A 27 -5.763 -2.208 6.675 1.00 0.00 C ATOM 381 O ALA A 27 -5.527 -1.104 7.164 1.00 0.00 O ATOM 382 CB ALA A 27 -7.638 -2.117 5.025 1.00 0.00 C ATOM 0 HA ALA A 27 -5.615 -1.581 4.628 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.906 -1.129 5.399 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.892 -2.185 3.967 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.188 -2.877 5.580 1.00 0.00 H new ATOM 388 N SER A 28 -5.699 -3.345 7.381 1.00 0.00 N ATOM 389 CA SER A 28 -5.339 -3.336 8.795 1.00 0.00 C ATOM 390 C SER A 28 -4.039 -2.569 9.022 1.00 0.00 C ATOM 391 O SER A 28 -3.828 -1.985 10.085 1.00 0.00 O ATOM 392 CB SER A 28 -5.193 -4.769 9.315 1.00 0.00 C ATOM 393 OG SER A 28 -6.333 -5.159 10.059 1.00 0.00 O ATOM 0 H SER A 28 -5.890 -4.270 6.997 1.00 0.00 H new ATOM 0 HA SER A 28 -6.137 -2.835 9.343 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.051 -5.451 8.477 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.303 -4.844 9.941 1.00 0.00 H new ATOM 0 HG SER A 28 -6.216 -6.078 10.379 1.00 0.00 H new ATOM 399 N GLU A 29 -3.173 -2.573 8.013 1.00 0.00 N ATOM 400 CA GLU A 29 -1.893 -1.874 8.101 1.00 0.00 C ATOM 401 C GLU A 29 -2.097 -0.394 8.419 1.00 0.00 C ATOM 402 O GLU A 29 -1.460 0.151 9.324 1.00 0.00 O ATOM 403 CB GLU A 29 -1.116 -2.024 6.792 1.00 0.00 C ATOM 404 CG GLU A 29 -1.921 -1.652 5.558 1.00 0.00 C ATOM 405 CD GLU A 29 -1.638 -0.241 5.080 1.00 0.00 C ATOM 406 OE1 GLU A 29 -1.133 0.569 5.886 1.00 0.00 O ATOM 407 OE2 GLU A 29 -1.921 0.053 3.899 1.00 0.00 O ATOM 0 H GLU A 29 -3.333 -3.051 7.126 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.319 -2.323 8.911 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.224 -1.399 6.835 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.778 -3.056 6.697 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.696 -2.355 4.756 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.984 -1.750 5.779 1.00 0.00 H new ATOM 414 N ASP A 30 -2.990 0.250 7.674 1.00 0.00 N ATOM 415 CA ASP A 30 -3.278 1.666 7.878 1.00 0.00 C ATOM 416 C ASP A 30 -3.714 1.928 9.315 1.00 0.00 C ATOM 417 O ASP A 30 -3.452 2.995 9.870 1.00 0.00 O ATOM 418 CB ASP A 30 -4.365 2.131 6.909 1.00 0.00 C ATOM 419 CG ASP A 30 -4.613 3.624 6.992 1.00 0.00 C ATOM 420 OD1 ASP A 30 -3.688 4.399 6.671 1.00 0.00 O ATOM 421 OD2 ASP A 30 -5.733 4.019 7.380 1.00 0.00 O ATOM 0 H ASP A 30 -3.527 -0.186 6.924 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.365 2.230 7.685 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -4.076 1.869 5.891 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.292 1.599 7.124 1.00 0.00 H new ATOM 426 N GLU A 31 -4.376 0.945 9.915 1.00 0.00 N ATOM 427 CA GLU A 31 -4.843 1.067 11.290 1.00 0.00 C ATOM 428 C GLU A 31 -3.669 1.046 12.262 1.00 0.00 C ATOM 429 O GLU A 31 -3.726 1.648 13.335 1.00 0.00 O ATOM 430 CB GLU A 31 -5.820 -0.064 11.624 1.00 0.00 C ATOM 431 CG GLU A 31 -7.269 0.275 11.318 1.00 0.00 C ATOM 432 CD GLU A 31 -8.134 -0.959 11.151 1.00 0.00 C ATOM 433 OE1 GLU A 31 -7.992 -1.897 11.964 1.00 0.00 O ATOM 434 OE2 GLU A 31 -8.950 -0.988 10.206 1.00 0.00 O ATOM 0 H GLU A 31 -4.601 0.055 9.470 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.360 2.021 11.390 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.537 -0.955 11.063 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.729 -0.311 12.682 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.672 0.890 12.122 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.314 0.872 10.407 1.00 0.00 H new ATOM 441 N ALA A 32 -2.603 0.353 11.879 1.00 0.00 N ATOM 442 CA ALA A 32 -1.418 0.260 12.718 1.00 0.00 C ATOM 443 C ALA A 32 -0.620 1.556 12.679 1.00 0.00 C ATOM 444 O ALA A 32 -0.042 1.970 13.685 1.00 0.00 O ATOM 445 CB ALA A 32 -0.553 -0.913 12.285 1.00 0.00 C ATOM 0 H ALA A 32 -2.536 -0.151 10.995 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.741 0.094 13.746 1.00 0.00 H new ATOM 0 HB1 ALA A 32 0.330 -0.969 12.922 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.123 -1.838 12.373 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.244 -0.774 11.249 1.00 0.00 H new ATOM 451 N ILE A 33 -0.596 2.198 11.518 1.00 0.00 N ATOM 452 CA ILE A 33 0.131 3.453 11.369 1.00 0.00 C ATOM 453 C ILE A 33 -0.618 4.592 12.040 1.00 0.00 C ATOM 454 O ILE A 33 -0.017 5.444 12.693 1.00 0.00 O ATOM 455 CB ILE A 33 0.376 3.826 9.894 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.721 2.587 9.074 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.488 4.859 9.796 1.00 0.00 C ATOM 458 CD1 ILE A 33 0.809 2.851 7.587 1.00 0.00 C ATOM 0 H ILE A 33 -1.067 1.875 10.673 1.00 0.00 H new ATOM 0 HA ILE A 33 1.098 3.301 11.849 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.539 4.256 9.487 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.673 2.186 9.420 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.033 1.820 9.255 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.654 5.117 8.750 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.203 5.754 10.349 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.405 4.448 10.218 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.058 1.926 7.067 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -0.150 3.223 7.226 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.583 3.594 7.395 1.00 0.00 H new ATOM 470 N ILE A 34 -1.937 4.598 11.882 1.00 0.00 N ATOM 471 CA ILE A 34 -2.753 5.637 12.485 1.00 0.00 C ATOM 472 C ILE A 34 -2.724 5.516 14.003 1.00 0.00 C ATOM 473 O ILE A 34 -2.726 6.520 14.717 1.00 0.00 O ATOM 474 CB ILE A 34 -4.214 5.591 11.994 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.836 4.228 12.290 1.00 0.00 C ATOM 476 CG2 ILE A 34 -4.283 5.900 10.505 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.505 4.149 13.644 1.00 0.00 C ATOM 0 H ILE A 34 -2.456 3.902 11.347 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.328 6.593 12.180 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.783 6.350 12.530 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.570 3.997 11.518 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.061 3.464 12.232 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.321 5.864 10.174 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.878 6.895 10.321 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.700 5.163 9.953 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.924 3.153 13.785 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.771 4.348 14.425 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.303 4.889 13.699 1.00 0.00 H new ATOM 489 N LYS A 35 -2.676 4.278 14.490 1.00 0.00 N ATOM 490 CA LYS A 35 -2.624 4.032 15.924 1.00 0.00 C ATOM 491 C LYS A 35 -1.265 4.449 16.474 1.00 0.00 C ATOM 492 O LYS A 35 -1.158 4.942 17.595 1.00 0.00 O ATOM 493 CB LYS A 35 -2.883 2.554 16.224 1.00 0.00 C ATOM 494 CG LYS A 35 -4.283 2.275 16.745 1.00 0.00 C ATOM 495 CD LYS A 35 -4.297 1.088 17.696 1.00 0.00 C ATOM 496 CE LYS A 35 -5.647 0.939 18.379 1.00 0.00 C ATOM 497 NZ LYS A 35 -6.558 0.039 17.619 1.00 0.00 N ATOM 0 H LYS A 35 -2.672 3.436 13.914 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.401 4.624 16.408 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.720 1.974 15.316 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.155 2.208 16.958 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.664 3.158 17.258 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.952 2.079 15.907 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.064 0.176 17.146 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.519 1.214 18.449 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.503 0.545 19.385 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.111 1.920 18.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.467 -0.036 18.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.716 0.428 16.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.128 -0.904 17.540 1.00 0.00 H new ATOM 511 N GLY A 36 -0.229 4.249 15.664 1.00 0.00 N ATOM 512 CA GLY A 36 1.114 4.612 16.071 1.00 0.00 C ATOM 513 C GLY A 36 1.338 6.111 16.057 1.00 0.00 C ATOM 514 O GLY A 36 2.130 6.636 16.840 1.00 0.00 O ATOM 0 H GLY A 36 -0.298 3.841 14.732 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.303 4.229 17.074 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.834 4.134 15.406 1.00 0.00 H new ATOM 518 N LEU A 37 0.638 6.800 15.163 1.00 0.00 N ATOM 519 CA LEU A 37 0.761 8.249 15.045 1.00 0.00 C ATOM 520 C LEU A 37 -0.015 8.956 16.151 1.00 0.00 C ATOM 521 O LEU A 37 0.369 10.037 16.599 1.00 0.00 O ATOM 522 CB LEU A 37 0.254 8.714 13.677 1.00 0.00 C ATOM 523 CG LEU A 37 1.317 8.784 12.579 1.00 0.00 C ATOM 524 CD1 LEU A 37 0.695 8.512 11.218 1.00 0.00 C ATOM 525 CD2 LEU A 37 2.004 10.142 12.589 1.00 0.00 C ATOM 0 H LEU A 37 -0.021 6.379 14.509 1.00 0.00 H new ATOM 0 HA LEU A 37 1.815 8.507 15.144 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.538 8.039 13.352 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.195 9.701 13.790 1.00 0.00 H new ATOM 0 HG LEU A 37 2.066 8.017 12.775 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.465 8.566 10.449 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.247 7.518 11.215 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.074 9.257 11.014 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.757 10.175 11.802 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.265 10.925 12.417 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.482 10.301 13.555 1.00 0.00 H new ATOM 537 N ALA A 38 -1.114 8.347 16.582 1.00 0.00 N ATOM 538 CA ALA A 38 -1.949 8.926 17.628 1.00 0.00 C ATOM 539 C ALA A 38 -1.473 8.531 19.025 1.00 0.00 C ATOM 540 O ALA A 38 -1.940 9.084 20.021 1.00 0.00 O ATOM 541 CB ALA A 38 -3.399 8.508 17.430 1.00 0.00 C ATOM 0 H ALA A 38 -1.448 7.452 16.223 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.869 10.010 17.550 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.014 8.945 18.216 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.749 8.857 16.459 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.474 7.421 17.473 1.00 0.00 H new ATOM 547 N ARG A 39 -0.553 7.573 19.101 1.00 0.00 N ATOM 548 CA ARG A 39 -0.040 7.120 20.390 1.00 0.00 C ATOM 549 C ARG A 39 1.316 7.742 20.702 1.00 0.00 C ATOM 550 O ARG A 39 1.543 8.231 21.810 1.00 0.00 O ATOM 551 CB ARG A 39 0.068 5.594 20.415 1.00 0.00 C ATOM 552 CG ARG A 39 -0.168 4.991 21.790 1.00 0.00 C ATOM 553 CD ARG A 39 -1.602 4.515 21.951 1.00 0.00 C ATOM 554 NE ARG A 39 -1.999 4.435 23.357 1.00 0.00 N ATOM 555 CZ ARG A 39 -1.653 3.437 24.167 1.00 0.00 C ATOM 556 NH1 ARG A 39 -0.905 2.438 23.719 1.00 0.00 N ATOM 557 NH2 ARG A 39 -2.059 3.439 25.430 1.00 0.00 N ATOM 0 H ARG A 39 -0.150 7.099 18.292 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.745 7.443 21.156 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.655 5.175 19.715 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.058 5.302 20.064 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.514 4.154 21.943 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.059 5.732 22.557 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.271 5.195 21.424 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.713 3.535 21.487 1.00 0.00 H new ATOM 0 HE ARG A 39 -2.574 5.187 23.738 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.591 2.431 22.748 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -0.643 1.676 24.345 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -2.636 4.205 25.779 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.795 2.675 26.052 1.00 0.00 H new ATOM 571 N PHE A 40 2.213 7.715 19.729 1.00 0.00 N ATOM 572 CA PHE A 40 3.548 8.274 19.908 1.00 0.00 C ATOM 573 C PHE A 40 4.033 8.963 18.638 1.00 0.00 C ATOM 574 O PHE A 40 3.795 8.483 17.530 1.00 0.00 O ATOM 575 CB PHE A 40 4.534 7.174 20.311 1.00 0.00 C ATOM 576 CG PHE A 40 4.613 6.048 19.320 1.00 0.00 C ATOM 577 CD1 PHE A 40 3.771 4.953 19.427 1.00 0.00 C ATOM 578 CD2 PHE A 40 5.529 6.085 18.281 1.00 0.00 C ATOM 579 CE1 PHE A 40 3.839 3.916 18.518 1.00 0.00 C ATOM 580 CE2 PHE A 40 5.604 5.050 17.369 1.00 0.00 C ATOM 581 CZ PHE A 40 4.758 3.964 17.486 1.00 0.00 C ATOM 0 H PHE A 40 2.043 7.313 18.807 1.00 0.00 H new ATOM 0 HA PHE A 40 3.494 9.019 20.702 1.00 0.00 H new ATOM 0 HB2 PHE A 40 5.525 7.612 20.432 1.00 0.00 H new ATOM 0 HB3 PHE A 40 4.242 6.773 21.282 1.00 0.00 H new ATOM 0 HD1 PHE A 40 3.052 4.910 20.232 1.00 0.00 H new ATOM 0 HD2 PHE A 40 6.192 6.932 18.183 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.176 3.069 18.613 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.324 5.090 16.565 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.814 3.155 16.773 1.00 0.00 H new ATOM 591 N THR A 41 4.718 10.090 18.810 1.00 0.00 N ATOM 592 CA THR A 41 5.239 10.845 17.678 1.00 0.00 C ATOM 593 C THR A 41 6.406 11.730 18.107 1.00 0.00 C ATOM 594 O THR A 41 6.619 12.807 17.550 1.00 0.00 O ATOM 595 CB THR A 41 4.136 11.700 17.055 1.00 0.00 C ATOM 596 OG1 THR A 41 3.592 12.592 18.011 1.00 0.00 O ATOM 597 CG2 THR A 41 2.997 10.880 16.489 1.00 0.00 C ATOM 0 H THR A 41 4.924 10.499 19.721 1.00 0.00 H new ATOM 0 HA THR A 41 5.599 10.134 16.934 1.00 0.00 H new ATOM 0 HB THR A 41 4.614 12.243 16.239 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.889 13.131 17.592 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.247 11.545 16.062 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.377 10.216 15.713 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.545 10.287 17.284 1.00 0.00 H new ATOM 605 N LYS A 42 7.160 11.267 19.100 1.00 0.00 N ATOM 606 CA LYS A 42 8.306 12.017 19.601 1.00 0.00 C ATOM 607 C LYS A 42 9.612 11.348 19.182 1.00 0.00 C ATOM 608 O LYS A 42 10.297 10.729 19.997 1.00 0.00 O ATOM 609 CB LYS A 42 8.240 12.129 21.126 1.00 0.00 C ATOM 610 CG LYS A 42 7.600 13.421 21.612 1.00 0.00 C ATOM 611 CD LYS A 42 6.561 13.161 22.691 1.00 0.00 C ATOM 612 CE LYS A 42 5.252 12.670 22.097 1.00 0.00 C ATOM 613 NZ LYS A 42 4.484 11.833 23.060 1.00 0.00 N ATOM 0 H LYS A 42 6.998 10.378 19.572 1.00 0.00 H new ATOM 0 HA LYS A 42 8.275 13.018 19.170 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.677 11.283 21.521 1.00 0.00 H new ATOM 0 HB3 LYS A 42 9.249 12.058 21.532 1.00 0.00 H new ATOM 0 HG2 LYS A 42 8.371 14.085 22.002 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.132 13.934 20.772 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.943 12.421 23.394 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.385 14.076 23.256 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.647 13.525 21.796 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.457 12.092 21.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.598 11.518 22.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.051 11.003 23.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.266 12.392 23.909 1.00 0.00 H new ATOM 627 N GLY A 43 9.950 11.477 17.902 1.00 0.00 N ATOM 628 CA GLY A 43 11.168 10.879 17.391 1.00 0.00 C ATOM 629 C GLY A 43 11.460 11.292 15.968 1.00 0.00 C ATOM 630 O GLY A 43 10.603 11.857 15.291 1.00 0.00 O ATOM 0 H GLY A 43 9.400 11.986 17.210 1.00 0.00 H new ATOM 0 HA2 GLY A 43 12.005 11.165 18.028 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.085 9.793 17.442 1.00 0.00 H new ATOM 634 N GLN A 44 12.669 10.994 15.507 1.00 0.00 N ATOM 635 CA GLN A 44 13.063 11.321 14.147 1.00 0.00 C ATOM 636 C GLN A 44 12.170 10.575 13.166 1.00 0.00 C ATOM 637 O GLN A 44 12.519 9.492 12.700 1.00 0.00 O ATOM 638 CB GLN A 44 14.529 10.954 13.910 1.00 0.00 C ATOM 639 CG GLN A 44 15.500 11.735 14.780 1.00 0.00 C ATOM 640 CD GLN A 44 16.710 12.225 14.009 1.00 0.00 C ATOM 641 OE1 GLN A 44 16.956 11.801 12.880 1.00 0.00 O ATOM 642 NE2 GLN A 44 17.477 13.123 14.619 1.00 0.00 N ATOM 0 H GLN A 44 13.391 10.527 16.056 1.00 0.00 H new ATOM 0 HA GLN A 44 12.950 12.394 13.994 1.00 0.00 H new ATOM 0 HB2 GLN A 44 14.663 9.889 14.097 1.00 0.00 H new ATOM 0 HB3 GLN A 44 14.773 11.127 12.862 1.00 0.00 H new ATOM 0 HG2 GLN A 44 14.983 12.589 15.219 1.00 0.00 H new ATOM 0 HG3 GLN A 44 15.831 11.104 15.605 1.00 0.00 H new ATOM 0 HE21 GLN A 44 17.236 13.447 15.556 1.00 0.00 H new ATOM 0 HE22 GLN A 44 18.306 13.488 14.151 1.00 0.00 H new ATOM 651 N GLN A 45 11.007 11.159 12.885 1.00 0.00 N ATOM 652 CA GLN A 45 10.027 10.563 11.978 1.00 0.00 C ATOM 653 C GLN A 45 9.218 9.482 12.689 1.00 0.00 C ATOM 654 O GLN A 45 9.677 8.350 12.840 1.00 0.00 O ATOM 655 CB GLN A 45 10.706 9.972 10.742 1.00 0.00 C ATOM 656 CG GLN A 45 11.242 11.022 9.782 1.00 0.00 C ATOM 657 CD GLN A 45 12.583 10.638 9.186 1.00 0.00 C ATOM 658 OE1 GLN A 45 13.460 10.124 9.880 1.00 0.00 O ATOM 659 NE2 GLN A 45 12.749 10.890 7.893 1.00 0.00 N ATOM 0 H GLN A 45 10.718 12.055 13.277 1.00 0.00 H new ATOM 0 HA GLN A 45 9.352 11.357 11.657 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.527 9.330 11.061 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.993 9.339 10.214 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.522 11.175 8.978 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.341 11.972 10.307 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.995 11.317 7.356 1.00 0.00 H new ATOM 0 HE22 GLN A 45 13.631 10.656 7.437 1.00 0.00 H new ATOM 668 N ARG A 46 8.016 9.841 13.125 1.00 0.00 N ATOM 669 CA ARG A 46 7.144 8.903 13.823 1.00 0.00 C ATOM 670 C ARG A 46 6.552 7.883 12.857 1.00 0.00 C ATOM 671 O ARG A 46 6.256 6.750 13.240 1.00 0.00 O ATOM 672 CB ARG A 46 6.022 9.659 14.537 1.00 0.00 C ATOM 673 CG ARG A 46 5.096 10.413 13.596 1.00 0.00 C ATOM 674 CD ARG A 46 5.534 11.860 13.423 1.00 0.00 C ATOM 675 NE ARG A 46 4.510 12.801 13.872 1.00 0.00 N ATOM 676 CZ ARG A 46 4.522 14.100 13.587 1.00 0.00 C ATOM 677 NH1 ARG A 46 5.500 14.617 12.853 1.00 0.00 N ATOM 678 NH2 ARG A 46 3.553 14.887 14.036 1.00 0.00 N ATOM 0 H ARG A 46 7.623 10.775 13.008 1.00 0.00 H new ATOM 0 HA ARG A 46 7.743 8.368 14.560 1.00 0.00 H new ATOM 0 HB2 ARG A 46 5.434 8.951 15.121 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.463 10.365 15.241 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.081 9.918 12.625 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.078 10.384 13.985 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.453 12.030 13.984 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.762 12.046 12.374 1.00 0.00 H new ATOM 0 HE ARG A 46 3.741 12.440 14.437 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.248 14.017 12.504 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.504 15.614 12.638 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.798 14.496 14.600 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.563 15.883 13.817 1.00 0.00 H new ATOM 692 N PHE A 47 6.379 8.287 11.604 1.00 0.00 N ATOM 693 CA PHE A 47 5.818 7.405 10.587 1.00 0.00 C ATOM 694 C PHE A 47 6.678 6.157 10.407 1.00 0.00 C ATOM 695 O PHE A 47 6.173 5.034 10.425 1.00 0.00 O ATOM 696 CB PHE A 47 5.690 8.147 9.256 1.00 0.00 C ATOM 697 CG PHE A 47 4.902 9.423 9.355 1.00 0.00 C ATOM 698 CD1 PHE A 47 3.524 9.393 9.487 1.00 0.00 C ATOM 699 CD2 PHE A 47 5.542 10.652 9.317 1.00 0.00 C ATOM 700 CE1 PHE A 47 2.797 10.564 9.579 1.00 0.00 C ATOM 701 CE2 PHE A 47 4.819 11.827 9.408 1.00 0.00 C ATOM 702 CZ PHE A 47 3.446 11.784 9.539 1.00 0.00 C ATOM 0 H PHE A 47 6.619 9.220 11.268 1.00 0.00 H new ATOM 0 HA PHE A 47 4.828 7.093 10.920 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.687 8.373 8.878 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.214 7.491 8.527 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.012 8.443 9.518 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.616 10.692 9.215 1.00 0.00 H new ATOM 0 HE1 PHE A 47 1.723 10.526 9.682 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.329 12.779 9.377 1.00 0.00 H new ATOM 0 HZ PHE A 47 2.880 12.701 9.610 1.00 0.00 H new ATOM 712 N GLN A 48 7.981 6.359 10.233 1.00 0.00 N ATOM 713 CA GLN A 48 8.905 5.247 10.049 1.00 0.00 C ATOM 714 C GLN A 48 8.994 4.397 11.311 1.00 0.00 C ATOM 715 O GLN A 48 9.063 3.170 11.240 1.00 0.00 O ATOM 716 CB GLN A 48 10.294 5.764 9.663 1.00 0.00 C ATOM 717 CG GLN A 48 10.961 6.590 10.751 1.00 0.00 C ATOM 718 CD GLN A 48 12.393 6.954 10.409 1.00 0.00 C ATOM 719 OE1 GLN A 48 12.674 7.456 9.321 1.00 0.00 O ATOM 720 NE2 GLN A 48 13.305 6.703 11.339 1.00 0.00 N ATOM 0 H GLN A 48 8.419 7.280 10.216 1.00 0.00 H new ATOM 0 HA GLN A 48 8.524 4.622 9.241 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.933 4.915 9.419 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.209 6.369 8.760 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.387 7.502 10.914 1.00 0.00 H new ATOM 0 HG3 GLN A 48 10.945 6.032 11.687 1.00 0.00 H new ATOM 0 HE21 GLN A 48 13.026 6.286 12.227 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.285 6.927 11.166 1.00 0.00 H new ATOM 729 N GLN A 49 8.989 5.055 12.467 1.00 0.00 N ATOM 730 CA GLN A 49 9.067 4.355 13.744 1.00 0.00 C ATOM 731 C GLN A 49 7.918 3.362 13.882 1.00 0.00 C ATOM 732 O GLN A 49 8.129 2.188 14.195 1.00 0.00 O ATOM 733 CB GLN A 49 9.039 5.353 14.902 1.00 0.00 C ATOM 734 CG GLN A 49 9.937 4.961 16.064 1.00 0.00 C ATOM 735 CD GLN A 49 9.962 6.007 17.162 1.00 0.00 C ATOM 736 OE1 GLN A 49 9.645 5.720 18.316 1.00 0.00 O ATOM 737 NE2 GLN A 49 10.340 7.229 16.805 1.00 0.00 N ATOM 0 H GLN A 49 8.932 6.070 12.545 1.00 0.00 H new ATOM 0 HA GLN A 49 10.008 3.806 13.776 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.342 6.333 14.534 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.015 5.451 15.262 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.595 4.013 16.479 1.00 0.00 H new ATOM 0 HG3 GLN A 49 10.951 4.801 15.697 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.594 7.422 15.836 1.00 0.00 H new ATOM 0 HE22 GLN A 49 10.376 7.975 17.500 1.00 0.00 H new ATOM 746 N ILE A 50 6.700 3.837 13.639 1.00 0.00 N ATOM 747 CA ILE A 50 5.520 2.988 13.728 1.00 0.00 C ATOM 748 C ILE A 50 5.633 1.815 12.764 1.00 0.00 C ATOM 749 O ILE A 50 5.312 0.679 13.111 1.00 0.00 O ATOM 750 CB ILE A 50 4.231 3.773 13.417 1.00 0.00 C ATOM 751 CG1 ILE A 50 4.112 4.989 14.336 1.00 0.00 C ATOM 752 CG2 ILE A 50 3.009 2.876 13.562 1.00 0.00 C ATOM 753 CD1 ILE A 50 3.251 6.093 13.763 1.00 0.00 C ATOM 0 H ILE A 50 6.506 4.804 13.379 1.00 0.00 H new ATOM 0 HA ILE A 50 5.465 2.620 14.753 1.00 0.00 H new ATOM 0 HB ILE A 50 4.281 4.121 12.385 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.696 4.673 15.292 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.109 5.382 14.537 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.109 3.448 13.338 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.088 2.039 12.869 1.00 0.00 H new ATOM 0 HG23 ILE A 50 2.954 2.498 14.583 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.210 6.925 14.467 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.678 6.436 12.821 1.00 0.00 H new ATOM 0 HD13 ILE A 50 2.244 5.715 13.588 1.00 0.00 H new ATOM 765 N TYR A 51 6.097 2.101 11.554 1.00 0.00 N ATOM 766 CA TYR A 51 6.261 1.070 10.536 1.00 0.00 C ATOM 767 C TYR A 51 7.157 -0.051 11.044 1.00 0.00 C ATOM 768 O TYR A 51 6.885 -1.231 10.818 1.00 0.00 O ATOM 769 CB TYR A 51 6.848 1.669 9.257 1.00 0.00 C ATOM 770 CG TYR A 51 6.956 0.676 8.123 1.00 0.00 C ATOM 771 CD1 TYR A 51 5.819 0.165 7.511 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.195 0.247 7.666 1.00 0.00 C ATOM 773 CE1 TYR A 51 5.912 -0.745 6.477 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.298 -0.664 6.632 1.00 0.00 C ATOM 775 CZ TYR A 51 7.154 -1.156 6.040 1.00 0.00 C ATOM 776 OH TYR A 51 7.250 -2.066 5.011 1.00 0.00 O ATOM 0 H TYR A 51 6.366 3.038 11.253 1.00 0.00 H new ATOM 0 HA TYR A 51 5.278 0.656 10.312 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.227 2.506 8.939 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.838 2.071 9.474 1.00 0.00 H new ATOM 0 HD1 TYR A 51 4.845 0.485 7.850 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.093 0.632 8.126 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.017 -1.133 6.013 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.269 -0.989 6.289 1.00 0.00 H new ATOM 0 HH TYR A 51 7.449 -2.953 5.376 1.00 0.00 H new ATOM 786 N TYR A 52 8.228 0.327 11.729 1.00 0.00 N ATOM 787 CA TYR A 52 9.172 -0.643 12.270 1.00 0.00 C ATOM 788 C TYR A 52 8.550 -1.452 13.399 1.00 0.00 C ATOM 789 O TYR A 52 8.879 -2.622 13.582 1.00 0.00 O ATOM 790 CB TYR A 52 10.437 0.061 12.764 1.00 0.00 C ATOM 791 CG TYR A 52 11.405 0.418 11.660 1.00 0.00 C ATOM 792 CD1 TYR A 52 10.966 1.044 10.500 1.00 0.00 C ATOM 793 CD2 TYR A 52 12.760 0.131 11.778 1.00 0.00 C ATOM 794 CE1 TYR A 52 11.848 1.373 9.489 1.00 0.00 C ATOM 795 CE2 TYR A 52 13.649 0.457 10.770 1.00 0.00 C ATOM 796 CZ TYR A 52 13.187 1.078 9.628 1.00 0.00 C ATOM 797 OH TYR A 52 14.069 1.404 8.623 1.00 0.00 O ATOM 0 H TYR A 52 8.465 1.300 11.924 1.00 0.00 H new ATOM 0 HA TYR A 52 9.437 -1.331 11.467 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.153 0.970 13.294 1.00 0.00 H new ATOM 0 HB3 TYR A 52 10.942 -0.583 13.484 1.00 0.00 H new ATOM 0 HD1 TYR A 52 9.918 1.277 10.387 1.00 0.00 H new ATOM 0 HD2 TYR A 52 13.124 -0.354 12.671 1.00 0.00 H new ATOM 0 HE1 TYR A 52 11.490 1.859 8.594 1.00 0.00 H new ATOM 0 HE2 TYR A 52 14.699 0.227 10.876 1.00 0.00 H new ATOM 0 HH TYR A 52 14.974 1.129 8.880 1.00 0.00 H new ATOM 807 N ALA A 53 7.655 -0.836 14.156 1.00 0.00 N ATOM 808 CA ALA A 53 7.006 -1.538 15.253 1.00 0.00 C ATOM 809 C ALA A 53 5.948 -2.492 14.719 1.00 0.00 C ATOM 810 O ALA A 53 5.955 -3.684 15.025 1.00 0.00 O ATOM 811 CB ALA A 53 6.385 -0.544 16.225 1.00 0.00 C ATOM 0 H ALA A 53 7.364 0.134 14.034 1.00 0.00 H new ATOM 0 HA ALA A 53 7.758 -2.119 15.787 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.903 -1.084 17.040 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.163 0.104 16.629 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.644 0.061 15.703 1.00 0.00 H new ATOM 817 N TYR A 54 5.049 -1.956 13.902 1.00 0.00 N ATOM 818 CA TYR A 54 3.987 -2.752 13.300 1.00 0.00 C ATOM 819 C TYR A 54 4.484 -3.539 12.078 1.00 0.00 C ATOM 820 O TYR A 54 3.689 -4.169 11.381 1.00 0.00 O ATOM 821 CB TYR A 54 2.785 -1.855 12.950 1.00 0.00 C ATOM 822 CG TYR A 54 2.621 -1.528 11.480 1.00 0.00 C ATOM 823 CD1 TYR A 54 1.883 -2.356 10.643 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.193 -0.388 10.935 1.00 0.00 C ATOM 825 CE1 TYR A 54 1.725 -2.057 9.304 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.038 -0.081 9.597 1.00 0.00 C ATOM 827 CZ TYR A 54 2.305 -0.919 8.785 1.00 0.00 C ATOM 828 OH TYR A 54 2.148 -0.619 7.452 1.00 0.00 O ATOM 0 H TYR A 54 5.035 -0.970 13.641 1.00 0.00 H new ATOM 0 HA TYR A 54 3.661 -3.491 14.031 1.00 0.00 H new ATOM 0 HB2 TYR A 54 1.875 -2.344 13.299 1.00 0.00 H new ATOM 0 HB3 TYR A 54 2.878 -0.921 13.504 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.426 -3.248 11.046 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.769 0.271 11.567 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.150 -2.712 8.666 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.489 0.812 9.189 1.00 0.00 H new ATOM 0 HH TYR A 54 2.618 0.216 7.247 1.00 0.00 H new ATOM 838 N ARG A 55 5.794 -3.503 11.810 1.00 0.00 N ATOM 839 CA ARG A 55 6.353 -4.216 10.660 1.00 0.00 C ATOM 840 C ARG A 55 5.938 -5.684 10.657 1.00 0.00 C ATOM 841 O ARG A 55 5.886 -6.319 9.603 1.00 0.00 O ATOM 842 CB ARG A 55 7.880 -4.116 10.658 1.00 0.00 C ATOM 843 CG ARG A 55 8.530 -4.666 11.918 1.00 0.00 C ATOM 844 CD ARG A 55 8.837 -6.150 11.799 1.00 0.00 C ATOM 845 NE ARG A 55 9.556 -6.651 12.967 1.00 0.00 N ATOM 846 CZ ARG A 55 10.241 -7.793 12.984 1.00 0.00 C ATOM 847 NH1 ARG A 55 10.304 -8.553 11.899 1.00 0.00 N ATOM 848 NH2 ARG A 55 10.865 -8.175 14.090 1.00 0.00 N ATOM 0 H ARG A 55 6.479 -2.993 12.368 1.00 0.00 H new ATOM 0 HA ARG A 55 5.957 -3.745 9.760 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.269 -4.655 9.794 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.167 -3.071 10.538 1.00 0.00 H new ATOM 0 HG2 ARG A 55 9.452 -4.120 12.118 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.870 -4.499 12.769 1.00 0.00 H new ATOM 0 HD2 ARG A 55 7.907 -6.705 11.679 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.431 -6.327 10.903 1.00 0.00 H new ATOM 0 HE ARG A 55 9.532 -6.093 13.821 1.00 0.00 H new ATOM 0 HH11 ARG A 55 9.826 -8.264 11.045 1.00 0.00 H new ATOM 0 HH12 ARG A 55 10.830 -9.427 11.918 1.00 0.00 H new ATOM 0 HH21 ARG A 55 10.820 -7.594 14.927 1.00 0.00 H new ATOM 0 HH22 ARG A 55 11.390 -9.050 14.103 1.00 0.00 H new ATOM 862 N SER A 56 5.637 -6.219 11.835 1.00 0.00 N ATOM 863 CA SER A 56 5.225 -7.614 11.954 1.00 0.00 C ATOM 864 C SER A 56 3.970 -7.888 11.127 1.00 0.00 C ATOM 865 O SER A 56 3.674 -9.034 10.792 1.00 0.00 O ATOM 866 CB SER A 56 4.972 -7.970 13.420 1.00 0.00 C ATOM 867 OG SER A 56 4.613 -6.822 14.170 1.00 0.00 O ATOM 0 H SER A 56 5.670 -5.711 12.719 1.00 0.00 H new ATOM 0 HA SER A 56 6.032 -8.237 11.569 1.00 0.00 H new ATOM 0 HB2 SER A 56 4.178 -8.713 13.485 1.00 0.00 H new ATOM 0 HB3 SER A 56 5.867 -8.422 13.847 1.00 0.00 H new ATOM 0 HG SER A 56 4.455 -7.077 15.103 1.00 0.00 H new ATOM 873 N VAL A 57 3.233 -6.827 10.805 1.00 0.00 N ATOM 874 CA VAL A 57 2.009 -6.952 10.023 1.00 0.00 C ATOM 875 C VAL A 57 2.307 -7.045 8.528 1.00 0.00 C ATOM 876 O VAL A 57 2.105 -8.091 7.909 1.00 0.00 O ATOM 877 CB VAL A 57 1.065 -5.758 10.276 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.177 -5.850 9.400 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.683 -5.684 11.746 1.00 0.00 C ATOM 0 H VAL A 57 3.464 -5.871 11.075 1.00 0.00 H new ATOM 0 HA VAL A 57 1.522 -7.873 10.344 1.00 0.00 H new ATOM 0 HB VAL A 57 1.595 -4.843 10.011 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -0.826 -4.997 9.598 1.00 0.00 H new ATOM 0 HG12 VAL A 57 0.117 -5.847 8.350 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.713 -6.773 9.624 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.017 -4.836 11.907 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.176 -6.604 12.037 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.582 -5.559 12.350 1.00 0.00 H new ATOM 889 N TRP A 58 2.772 -5.942 7.953 1.00 0.00 N ATOM 890 CA TRP A 58 3.079 -5.891 6.528 1.00 0.00 C ATOM 891 C TRP A 58 4.425 -6.548 6.215 1.00 0.00 C ATOM 892 O TRP A 58 4.475 -7.722 5.850 1.00 0.00 O ATOM 893 CB TRP A 58 3.057 -4.441 6.038 1.00 0.00 C ATOM 894 CG TRP A 58 1.936 -4.146 5.085 1.00 0.00 C ATOM 895 CD1 TRP A 58 1.947 -3.223 4.081 1.00 0.00 C ATOM 896 CD2 TRP A 58 0.642 -4.769 5.044 1.00 0.00 C ATOM 897 NE1 TRP A 58 0.749 -3.236 3.412 1.00 0.00 N ATOM 898 CE2 TRP A 58 -0.069 -4.175 3.983 1.00 0.00 C ATOM 899 CE3 TRP A 58 0.016 -5.770 5.794 1.00 0.00 C ATOM 900 CZ2 TRP A 58 -1.369 -4.549 3.656 1.00 0.00 C ATOM 901 CZ3 TRP A 58 -1.275 -6.139 5.467 1.00 0.00 C ATOM 902 CH2 TRP A 58 -1.955 -5.530 4.405 1.00 0.00 C ATOM 0 H TRP A 58 2.945 -5.070 8.452 1.00 0.00 H new ATOM 0 HA TRP A 58 2.312 -6.456 5.998 1.00 0.00 H new ATOM 0 HB2 TRP A 58 2.976 -3.777 6.898 1.00 0.00 H new ATOM 0 HB3 TRP A 58 4.006 -4.217 5.551 1.00 0.00 H new ATOM 0 HD1 TRP A 58 2.779 -2.575 3.846 1.00 0.00 H new ATOM 0 HE1 TRP A 58 0.507 -2.643 2.618 1.00 0.00 H new ATOM 0 HE3 TRP A 58 0.533 -6.246 6.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -1.896 -4.080 2.838 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 -1.768 -6.910 6.040 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -2.963 -5.842 4.173 1.00 0.00 H new ATOM 913 N HIS A 59 5.513 -5.793 6.348 1.00 0.00 N ATOM 914 CA HIS A 59 6.841 -6.329 6.064 1.00 0.00 C ATOM 915 C HIS A 59 7.936 -5.498 6.733 1.00 0.00 C ATOM 916 O HIS A 59 7.815 -4.279 6.853 1.00 0.00 O ATOM 917 CB HIS A 59 7.077 -6.374 4.551 1.00 0.00 C ATOM 918 CG HIS A 59 7.726 -7.639 4.082 1.00 0.00 C ATOM 919 ND1 HIS A 59 7.083 -8.861 4.085 1.00 0.00 N ATOM 920 CD2 HIS A 59 8.965 -7.870 3.591 1.00 0.00 C ATOM 921 CE1 HIS A 59 7.901 -9.787 3.618 1.00 0.00 C ATOM 922 NE2 HIS A 59 9.049 -9.211 3.310 1.00 0.00 N ATOM 0 H HIS A 59 5.502 -4.818 6.648 1.00 0.00 H new ATOM 0 HA HIS A 59 6.886 -7.339 6.471 1.00 0.00 H new ATOM 0 HB2 HIS A 59 6.122 -6.254 4.039 1.00 0.00 H new ATOM 0 HB3 HIS A 59 7.701 -5.528 4.264 1.00 0.00 H new ATOM 0 HD2 HIS A 59 9.744 -7.136 3.447 1.00 0.00 H new ATOM 0 HE1 HIS A 59 7.670 -10.836 3.507 1.00 0.00 H new ATOM 0 HE2 HIS A 59 9.866 -9.686 2.926 1.00 0.00 H new ATOM 979 N THR A 63 11.499 0.310 4.310 1.00 0.00 N ATOM 980 CA THR A 63 10.391 0.462 3.376 1.00 0.00 C ATOM 981 C THR A 63 9.518 1.652 3.751 1.00 0.00 C ATOM 982 O THR A 63 8.323 1.675 3.457 1.00 0.00 O ATOM 983 CB THR A 63 9.549 -0.814 3.342 1.00 0.00 C ATOM 984 OG1 THR A 63 10.379 -1.962 3.327 1.00 0.00 O ATOM 985 CG2 THR A 63 8.632 -0.896 2.142 1.00 0.00 C ATOM 0 HA THR A 63 10.807 0.642 2.385 1.00 0.00 H new ATOM 0 HB THR A 63 8.937 -0.779 4.244 1.00 0.00 H new ATOM 0 HG1 THR A 63 11.275 -1.722 3.645 1.00 0.00 H new ATOM 0 HG21 THR A 63 8.064 -1.826 2.181 1.00 0.00 H new ATOM 0 HG22 THR A 63 7.944 -0.050 2.151 1.00 0.00 H new ATOM 0 HG23 THR A 63 9.226 -0.871 1.228 1.00 0.00 H new ATOM 993 N VAL A 64 10.121 2.646 4.397 1.00 0.00 N ATOM 994 CA VAL A 64 9.392 3.842 4.802 1.00 0.00 C ATOM 995 C VAL A 64 8.778 4.533 3.590 1.00 0.00 C ATOM 996 O VAL A 64 7.736 5.180 3.693 1.00 0.00 O ATOM 997 CB VAL A 64 10.301 4.833 5.557 1.00 0.00 C ATOM 998 CG1 VAL A 64 9.532 6.090 5.940 1.00 0.00 C ATOM 999 CG2 VAL A 64 10.897 4.170 6.789 1.00 0.00 C ATOM 0 H VAL A 64 11.109 2.647 4.650 1.00 0.00 H new ATOM 0 HA VAL A 64 8.598 3.523 5.477 1.00 0.00 H new ATOM 0 HB VAL A 64 11.115 5.126 4.894 1.00 0.00 H new ATOM 0 HG11 VAL A 64 10.194 6.774 6.471 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.156 6.575 5.039 1.00 0.00 H new ATOM 0 HG13 VAL A 64 8.694 5.822 6.584 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.536 4.881 7.312 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.095 3.847 7.453 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.488 3.305 6.487 1.00 0.00 H new ATOM 1009 N SER A 65 9.424 4.380 2.435 1.00 0.00 N ATOM 1010 CA SER A 65 8.928 4.980 1.203 1.00 0.00 C ATOM 1011 C SER A 65 7.522 4.477 0.908 1.00 0.00 C ATOM 1012 O SER A 65 6.616 5.259 0.615 1.00 0.00 O ATOM 1013 CB SER A 65 9.862 4.655 0.035 1.00 0.00 C ATOM 1014 OG SER A 65 10.082 5.796 -0.775 1.00 0.00 O ATOM 0 H SER A 65 10.288 3.848 2.329 1.00 0.00 H new ATOM 0 HA SER A 65 8.897 6.062 1.330 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.814 4.288 0.418 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.431 3.855 -0.567 1.00 0.00 H new ATOM 0 HG SER A 65 10.683 5.562 -1.513 1.00 0.00 H new ATOM 1020 N GLN A 66 7.346 3.167 1.008 1.00 0.00 N ATOM 1021 CA GLN A 66 6.046 2.555 0.773 1.00 0.00 C ATOM 1022 C GLN A 66 5.030 3.102 1.767 1.00 0.00 C ATOM 1023 O GLN A 66 3.879 3.364 1.419 1.00 0.00 O ATOM 1024 CB GLN A 66 6.139 1.031 0.895 1.00 0.00 C ATOM 1025 CG GLN A 66 5.539 0.289 -0.288 1.00 0.00 C ATOM 1026 CD GLN A 66 6.575 -0.480 -1.084 1.00 0.00 C ATOM 1027 OE1 GLN A 66 7.589 0.077 -1.506 1.00 0.00 O ATOM 1028 NE2 GLN A 66 6.325 -1.768 -1.295 1.00 0.00 N ATOM 0 H GLN A 66 8.086 2.508 1.250 1.00 0.00 H new ATOM 0 HA GLN A 66 5.722 2.799 -0.239 1.00 0.00 H new ATOM 0 HB2 GLN A 66 7.186 0.746 0.999 1.00 0.00 H new ATOM 0 HB3 GLN A 66 5.631 0.716 1.807 1.00 0.00 H new ATOM 0 HG2 GLN A 66 4.776 -0.402 0.071 1.00 0.00 H new ATOM 0 HG3 GLN A 66 5.039 1.002 -0.943 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.472 -2.189 -0.927 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.986 -2.336 -1.825 1.00 0.00 H new ATOM 1037 N LEU A 67 5.479 3.291 3.005 1.00 0.00 N ATOM 1038 CA LEU A 67 4.625 3.826 4.061 1.00 0.00 C ATOM 1039 C LEU A 67 4.055 5.170 3.646 1.00 0.00 C ATOM 1040 O LEU A 67 2.851 5.407 3.743 1.00 0.00 O ATOM 1041 CB LEU A 67 5.420 3.973 5.359 1.00 0.00 C ATOM 1042 CG LEU A 67 4.586 3.907 6.638 1.00 0.00 C ATOM 1043 CD1 LEU A 67 3.547 5.018 6.653 1.00 0.00 C ATOM 1044 CD2 LEU A 67 3.920 2.546 6.764 1.00 0.00 C ATOM 0 H LEU A 67 6.432 3.081 3.302 1.00 0.00 H new ATOM 0 HA LEU A 67 3.802 3.132 4.228 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.176 3.189 5.395 1.00 0.00 H new ATOM 0 HB3 LEU A 67 5.950 4.925 5.337 1.00 0.00 H new ATOM 0 HG LEU A 67 5.247 4.047 7.493 1.00 0.00 H new ATOM 0 HD11 LEU A 67 2.962 4.956 7.571 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.048 5.985 6.606 1.00 0.00 H new ATOM 0 HD13 LEU A 67 2.886 4.910 5.793 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.329 2.513 7.680 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.269 2.379 5.906 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.684 1.769 6.797 1.00 0.00 H new ATOM 1056 N TYR A 68 4.929 6.038 3.165 1.00 0.00 N ATOM 1057 CA TYR A 68 4.518 7.355 2.714 1.00 0.00 C ATOM 1058 C TYR A 68 3.573 7.223 1.525 1.00 0.00 C ATOM 1059 O TYR A 68 2.720 8.077 1.300 1.00 0.00 O ATOM 1060 CB TYR A 68 5.738 8.195 2.332 1.00 0.00 C ATOM 1061 CG TYR A 68 6.493 8.745 3.524 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.804 7.934 4.610 1.00 0.00 C ATOM 1063 CD2 TYR A 68 6.893 10.074 3.563 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.492 8.433 5.699 1.00 0.00 C ATOM 1065 CE2 TYR A 68 7.583 10.580 4.649 1.00 0.00 C ATOM 1066 CZ TYR A 68 7.879 9.756 5.713 1.00 0.00 C ATOM 1067 OH TYR A 68 8.565 10.257 6.796 1.00 0.00 O ATOM 0 H TYR A 68 5.928 5.853 3.077 1.00 0.00 H new ATOM 0 HA TYR A 68 3.996 7.859 3.528 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.415 7.586 1.733 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.415 9.024 1.703 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.503 6.897 4.602 1.00 0.00 H new ATOM 0 HD2 TYR A 68 6.661 10.723 2.731 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.725 7.790 6.535 1.00 0.00 H new ATOM 0 HE2 TYR A 68 7.888 11.616 4.663 1.00 0.00 H new ATOM 0 HH TYR A 68 8.764 11.205 6.647 1.00 0.00 H new ATOM 1077 N ASP A 69 3.735 6.140 0.768 1.00 0.00 N ATOM 1078 CA ASP A 69 2.897 5.891 -0.399 1.00 0.00 C ATOM 1079 C ASP A 69 1.453 5.621 0.002 1.00 0.00 C ATOM 1080 O ASP A 69 0.529 6.227 -0.542 1.00 0.00 O ATOM 1081 CB ASP A 69 3.448 4.715 -1.211 1.00 0.00 C ATOM 1082 CG ASP A 69 3.677 5.074 -2.666 1.00 0.00 C ATOM 1083 OD1 ASP A 69 4.018 6.244 -2.944 1.00 0.00 O ATOM 1084 OD2 ASP A 69 3.514 4.187 -3.529 1.00 0.00 O ATOM 0 H ASP A 69 4.439 5.422 0.943 1.00 0.00 H new ATOM 0 HA ASP A 69 2.913 6.788 -1.017 1.00 0.00 H new ATOM 0 HB2 ASP A 69 4.387 4.381 -0.770 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.752 3.878 -1.151 1.00 0.00 H new ATOM 1089 N HIS A 70 1.256 4.723 0.960 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.097 4.410 1.423 1.00 0.00 C ATOM 1091 C HIS A 70 -0.608 5.530 2.316 1.00 0.00 C ATOM 1092 O HIS A 70 -1.807 5.808 2.364 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.167 3.071 2.176 1.00 0.00 C ATOM 1094 CG HIS A 70 1.097 2.271 2.165 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.896 2.121 3.276 1.00 0.00 N ATOM 1096 CD2 HIS A 70 1.692 1.562 1.176 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.928 1.358 2.975 1.00 0.00 C ATOM 1098 NE2 HIS A 70 2.830 1.002 1.708 1.00 0.00 N ATOM 0 H HIS A 70 2.000 4.205 1.427 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.728 4.318 0.539 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.445 3.268 3.211 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.964 2.468 1.741 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.717 2.536 4.190 1.00 0.00 H new ATOM 0 HD2 HIS A 70 1.339 1.456 0.161 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.720 1.072 3.651 1.00 0.00 H new ATOM 1107 N TRP A 71 0.316 6.173 3.019 1.00 0.00 N ATOM 1108 CA TRP A 71 -0.026 7.268 3.911 1.00 0.00 C ATOM 1109 C TRP A 71 -0.342 8.531 3.117 1.00 0.00 C ATOM 1110 O TRP A 71 -1.173 9.341 3.527 1.00 0.00 O ATOM 1111 CB TRP A 71 1.126 7.526 4.885 1.00 0.00 C ATOM 1112 CG TRP A 71 0.759 8.448 6.008 1.00 0.00 C ATOM 1113 CD1 TRP A 71 1.390 9.606 6.357 1.00 0.00 C ATOM 1114 CD2 TRP A 71 -0.326 8.287 6.929 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.764 10.177 7.439 1.00 0.00 N ATOM 1116 CE2 TRP A 71 -0.292 9.387 7.809 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -1.324 7.323 7.097 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 -1.216 9.546 8.839 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -2.240 7.482 8.118 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -2.181 8.586 8.979 1.00 0.00 C ATOM 0 H TRP A 71 1.311 5.952 2.987 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.915 6.991 4.478 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.461 6.575 5.300 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.968 7.949 4.337 1.00 0.00 H new ATOM 0 HD1 TRP A 71 2.255 10.014 5.856 1.00 0.00 H new ATOM 0 HE1 TRP A 71 1.041 11.048 7.893 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -1.378 6.468 6.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.172 10.396 9.503 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -3.015 6.743 8.255 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.912 8.681 9.769 1.00 0.00 H new ATOM 1131 N ARG A 72 0.319 8.690 1.971 1.00 0.00 N ATOM 1132 CA ARG A 72 0.093 9.853 1.121 1.00 0.00 C ATOM 1133 C ARG A 72 -1.180 9.676 0.302 1.00 0.00 C ATOM 1134 O ARG A 72 -1.875 10.644 -0.003 1.00 0.00 O ATOM 1135 CB ARG A 72 1.286 10.079 0.191 1.00 0.00 C ATOM 1136 CG ARG A 72 1.153 11.319 -0.678 1.00 0.00 C ATOM 1137 CD ARG A 72 1.890 12.504 -0.073 1.00 0.00 C ATOM 1138 NE ARG A 72 0.997 13.367 0.696 1.00 0.00 N ATOM 1139 CZ ARG A 72 1.418 14.263 1.586 1.00 0.00 C ATOM 1140 NH1 ARG A 72 2.716 14.415 1.821 1.00 0.00 N ATOM 1141 NH2 ARG A 72 0.541 15.008 2.244 1.00 0.00 N ATOM 0 H ARG A 72 1.011 8.031 1.613 1.00 0.00 H new ATOM 0 HA ARG A 72 -0.021 10.727 1.763 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.193 10.161 0.790 1.00 0.00 H new ATOM 0 HB3 ARG A 72 1.406 9.206 -0.451 1.00 0.00 H new ATOM 0 HG2 ARG A 72 1.549 11.112 -1.672 1.00 0.00 H new ATOM 0 HG3 ARG A 72 0.099 11.568 -0.800 1.00 0.00 H new ATOM 0 HD2 ARG A 72 2.690 12.142 0.573 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.359 13.084 -0.868 1.00 0.00 H new ATOM 0 HE ARG A 72 -0.007 13.278 0.542 1.00 0.00 H new ATOM 0 HH11 ARG A 72 3.396 13.844 1.319 1.00 0.00 H new ATOM 0 HH12 ARG A 72 3.034 15.103 2.504 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -0.457 14.895 2.069 1.00 0.00 H new ATOM 0 HH22 ARG A 72 0.865 15.694 2.926 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.481 8.429 -0.046 1.00 0.00 N ATOM 1156 CA GLY A 73 -2.673 8.143 -0.821 1.00 0.00 C ATOM 1157 C GLY A 73 -3.927 8.169 0.030 1.00 0.00 C ATOM 1158 O GLY A 73 -5.010 8.490 -0.459 1.00 0.00 O ATOM 0 H GLY A 73 -0.920 7.612 0.195 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -2.766 8.873 -1.625 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -2.574 7.164 -1.290 1.00 0.00 H new ATOM 1162 N THR A 74 -3.778 7.832 1.308 1.00 0.00 N ATOM 1163 CA THR A 74 -4.907 7.821 2.229 1.00 0.00 C ATOM 1164 C THR A 74 -5.206 9.229 2.738 1.00 0.00 C ATOM 1165 O THR A 74 -6.366 9.606 2.902 1.00 0.00 O ATOM 1166 CB THR A 74 -4.623 6.891 3.410 1.00 0.00 C ATOM 1167 OG1 THR A 74 -3.303 7.080 3.889 1.00 0.00 O ATOM 1168 CG2 THR A 74 -4.781 5.425 3.069 1.00 0.00 C ATOM 0 H THR A 74 -2.888 7.564 1.727 1.00 0.00 H new ATOM 0 HA THR A 74 -5.780 7.454 1.689 1.00 0.00 H new ATOM 0 HB THR A 74 -5.361 7.153 4.168 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.758 6.298 3.662 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.565 4.821 3.950 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.803 5.236 2.741 1.00 0.00 H new ATOM 0 HG23 THR A 74 -4.089 5.161 2.270 1.00 0.00 H new ATOM 1176 N LEU A 75 -4.152 10.000 2.981 1.00 0.00 N ATOM 1177 CA LEU A 75 -4.302 11.367 3.468 1.00 0.00 C ATOM 1178 C LEU A 75 -4.548 12.333 2.314 1.00 0.00 C ATOM 1179 O LEU A 75 -5.633 12.899 2.188 1.00 0.00 O ATOM 1180 CB LEU A 75 -3.056 11.791 4.250 1.00 0.00 C ATOM 1181 CG LEU A 75 -3.327 12.682 5.463 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -4.133 13.907 5.055 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -4.053 11.900 6.547 1.00 0.00 C ATOM 0 H LEU A 75 -3.185 9.703 2.849 1.00 0.00 H new ATOM 0 HA LEU A 75 -5.166 11.397 4.131 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -2.534 10.895 4.586 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -2.383 12.318 3.574 1.00 0.00 H new ATOM 0 HG LEU A 75 -2.371 13.018 5.865 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -4.317 14.530 5.930 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -3.575 14.479 4.313 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -5.085 13.591 4.629 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -4.238 12.550 7.403 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -5.003 11.534 6.157 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -3.439 11.055 6.859 1.00 0.00 H new