USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 466 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 48 CYS SG : rot 179:sc= -0.43 USER MOD Set 1.2: A 51 CYS SG : rot -124:sc= 0.311 USER MOD Set 1.3: A 70 CYS SG : rot 159:sc= -2.18 USER MOD Set 1.4: A 73 CYS SG : rot -58:sc= 0.75 USER MOD Set 2.1: A 39 ASN : amide:sc= -0.396 X(o=-0.039,f=0.24) USER MOD Set 2.2: A 43 THR OG1 : rot -47:sc= 0.356 USER MOD Set 3.1: A 31 CYS SG : rot 40:sc= -0.0528 USER MOD Set 3.2: A 34 CYS SG : rot -59:sc= 1.22 USER MOD Set 3.3: A 84 CYS SG : rot 161:sc= -2.99! USER MOD Set 3.4: A 87 CYS SG : rot -135:sc= 0.974 USER MOD Single : A 28 MET CE :methyl -167:sc=-0.00961 (180deg=-0.072) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.0581 X(o=-0.058,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.658 X(o=-0.66,f=-0.98) USER MOD Single : A 49 HIS : no HD1:sc=-0.00915 X(o=-0.0092,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0.145 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl -113:sc= -0.221 (180deg=-2.74!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.0446 X(o=-0.045,f=-0.29) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -164:sc= -0.967 (180deg=-1.05) USER MOD Single : A 68 SER OG : rot 160:sc= 0.334 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 180:sc= 0 USER MOD Single : A 82 SER OG : rot 180:sc= 0 USER MOD Single : A 92 GLN : amide:sc= -2.09 K(o=-2.1,f=-2.9!) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 18.425 21.939 -9.676 1.00 0.00 N ATOM 382 CA MET A 28 18.125 20.516 -9.571 1.00 0.00 C ATOM 383 C MET A 28 18.486 19.788 -10.862 1.00 0.00 C ATOM 384 O MET A 28 17.862 20.000 -11.901 1.00 0.00 O ATOM 385 CB MET A 28 16.644 20.307 -9.251 1.00 0.00 C ATOM 386 CG MET A 28 16.187 21.025 -7.991 1.00 0.00 C ATOM 387 SD MET A 28 17.231 20.662 -6.567 1.00 0.00 S ATOM 388 CE MET A 28 16.631 19.037 -6.113 1.00 0.00 C ATOM 0 HA MET A 28 18.726 20.102 -8.761 1.00 0.00 H new ATOM 0 HB2 MET A 28 16.046 20.654 -10.094 1.00 0.00 H new ATOM 0 HB3 MET A 28 16.452 19.240 -9.141 1.00 0.00 H new ATOM 0 HG2 MET A 28 16.185 22.100 -8.171 1.00 0.00 H new ATOM 0 HG3 MET A 28 15.160 20.738 -7.766 1.00 0.00 H new ATOM 0 HE1 MET A 28 17.007 18.773 -5.125 1.00 0.00 H new ATOM 0 HE2 MET A 28 15.541 19.043 -6.097 1.00 0.00 H new ATOM 0 HE3 MET A 28 16.979 18.304 -6.841 1.00 0.00 H new ATOM 398 N ASP A 29 19.497 18.929 -10.788 1.00 0.00 N ATOM 399 CA ASP A 29 19.941 18.169 -11.951 1.00 0.00 C ATOM 400 C ASP A 29 19.989 16.676 -11.638 1.00 0.00 C ATOM 401 O ASP A 29 19.776 16.262 -10.498 1.00 0.00 O ATOM 402 CB ASP A 29 21.318 18.652 -12.408 1.00 0.00 C ATOM 403 CG ASP A 29 21.491 18.568 -13.911 1.00 0.00 C ATOM 404 OD1 ASP A 29 20.531 18.896 -14.639 1.00 0.00 O ATOM 405 OD2 ASP A 29 22.588 18.176 -14.361 1.00 0.00 O ATOM 0 H ASP A 29 20.024 18.742 -9.935 1.00 0.00 H new ATOM 0 HA ASP A 29 19.223 18.331 -12.755 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.464 19.683 -12.085 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.089 18.054 -11.922 1.00 0.00 H new ATOM 410 N THR A 30 20.271 15.872 -12.658 1.00 0.00 N ATOM 411 CA THR A 30 20.345 14.426 -12.493 1.00 0.00 C ATOM 412 C THR A 30 21.307 14.049 -11.372 1.00 0.00 C ATOM 413 O THR A 30 22.452 14.501 -11.345 1.00 0.00 O ATOM 414 CB THR A 30 20.795 13.734 -13.794 1.00 0.00 C ATOM 415 OG1 THR A 30 20.011 14.207 -14.896 1.00 0.00 O ATOM 416 CG2 THR A 30 20.658 12.224 -13.679 1.00 0.00 C ATOM 0 H THR A 30 20.452 16.198 -13.607 1.00 0.00 H new ATOM 0 HA THR A 30 19.342 14.086 -12.237 1.00 0.00 H new ATOM 0 HB THR A 30 21.844 13.975 -13.964 1.00 0.00 H new ATOM 0 HG1 THR A 30 20.304 13.764 -15.720 1.00 0.00 H new ATOM 0 HG21 THR A 30 20.982 11.757 -14.609 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.278 11.864 -12.858 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.616 11.967 -13.487 1.00 0.00 H new ATOM 424 N CYS A 31 20.836 13.218 -10.449 1.00 0.00 N ATOM 425 CA CYS A 31 21.654 12.779 -9.325 1.00 0.00 C ATOM 426 C CYS A 31 23.043 12.355 -9.796 1.00 0.00 C ATOM 427 O CYS A 31 23.259 12.113 -10.983 1.00 0.00 O ATOM 428 CB CYS A 31 20.975 11.619 -8.595 1.00 0.00 C ATOM 429 SG CYS A 31 21.910 10.993 -7.162 1.00 0.00 S ATOM 0 H CYS A 31 19.891 12.835 -10.457 1.00 0.00 H new ATOM 0 HA CYS A 31 21.763 13.618 -8.638 1.00 0.00 H new ATOM 0 HB2 CYS A 31 19.990 11.942 -8.259 1.00 0.00 H new ATOM 0 HB3 CYS A 31 20.820 10.802 -9.299 1.00 0.00 H new ATOM 0 HG CYS A 31 22.433 11.992 -6.515 1.00 0.00 H new ATOM 434 N GLU A 32 23.979 12.268 -8.856 1.00 0.00 N ATOM 435 CA GLU A 32 25.346 11.874 -9.175 1.00 0.00 C ATOM 436 C GLU A 32 25.690 10.533 -8.533 1.00 0.00 C ATOM 437 O GLU A 32 26.367 9.700 -9.135 1.00 0.00 O ATOM 438 CB GLU A 32 26.332 12.945 -8.705 1.00 0.00 C ATOM 439 CG GLU A 32 26.138 14.291 -9.383 1.00 0.00 C ATOM 440 CD GLU A 32 27.344 15.198 -9.236 1.00 0.00 C ATOM 441 OE1 GLU A 32 28.466 14.673 -9.074 1.00 0.00 O ATOM 442 OE2 GLU A 32 27.166 16.433 -9.282 1.00 0.00 O ATOM 0 H GLU A 32 23.816 12.465 -7.869 1.00 0.00 H new ATOM 0 HA GLU A 32 25.423 11.769 -10.257 1.00 0.00 H new ATOM 0 HB2 GLU A 32 26.230 13.073 -7.627 1.00 0.00 H new ATOM 0 HB3 GLU A 32 27.348 12.598 -8.890 1.00 0.00 H new ATOM 0 HG2 GLU A 32 25.933 14.134 -10.442 1.00 0.00 H new ATOM 0 HG3 GLU A 32 25.263 14.784 -8.959 1.00 0.00 H new ATOM 449 N ARG A 33 25.219 10.333 -7.306 1.00 0.00 N ATOM 450 CA ARG A 33 25.478 9.095 -6.581 1.00 0.00 C ATOM 451 C ARG A 33 24.865 7.901 -7.307 1.00 0.00 C ATOM 452 O ARG A 33 25.530 6.889 -7.531 1.00 0.00 O ATOM 453 CB ARG A 33 24.916 9.185 -5.161 1.00 0.00 C ATOM 454 CG ARG A 33 25.558 8.207 -4.190 1.00 0.00 C ATOM 455 CD ARG A 33 25.252 8.575 -2.746 1.00 0.00 C ATOM 456 NE ARG A 33 26.146 7.900 -1.808 1.00 0.00 N ATOM 457 CZ ARG A 33 27.389 8.298 -1.562 1.00 0.00 C ATOM 458 NH1 ARG A 33 27.883 9.361 -2.180 1.00 0.00 N ATOM 459 NH2 ARG A 33 28.141 7.631 -0.695 1.00 0.00 N ATOM 0 H ARG A 33 24.656 11.012 -6.794 1.00 0.00 H new ATOM 0 HA ARG A 33 26.557 8.952 -6.530 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.055 10.199 -4.787 1.00 0.00 H new ATOM 0 HB3 ARG A 33 23.842 9.002 -5.192 1.00 0.00 H new ATOM 0 HG2 ARG A 33 25.197 7.199 -4.394 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.637 8.196 -4.343 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.342 9.654 -2.620 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.220 8.312 -2.516 1.00 0.00 H new ATOM 0 HE ARG A 33 25.796 7.078 -1.315 1.00 0.00 H new ATOM 0 HH11 ARG A 33 27.308 9.876 -2.847 1.00 0.00 H new ATOM 0 HH12 ARG A 33 28.838 9.664 -1.989 1.00 0.00 H new ATOM 0 HH21 ARG A 33 27.764 6.812 -0.217 1.00 0.00 H new ATOM 0 HH22 ARG A 33 29.096 7.937 -0.507 1.00 0.00 H new ATOM 473 N CYS A 34 23.594 8.026 -7.673 1.00 0.00 N ATOM 474 CA CYS A 34 22.890 6.959 -8.373 1.00 0.00 C ATOM 475 C CYS A 34 22.912 7.191 -9.881 1.00 0.00 C ATOM 476 O CYS A 34 22.561 6.306 -10.660 1.00 0.00 O ATOM 477 CB CYS A 34 21.445 6.863 -7.881 1.00 0.00 C ATOM 478 SG CYS A 34 20.441 8.342 -8.233 1.00 0.00 S ATOM 0 H CYS A 34 23.030 8.857 -7.496 1.00 0.00 H new ATOM 0 HA CYS A 34 23.401 6.020 -8.160 1.00 0.00 H new ATOM 0 HB2 CYS A 34 20.972 5.997 -8.343 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.449 6.687 -6.805 1.00 0.00 H new ATOM 0 HG CYS A 34 20.980 9.378 -7.662 1.00 0.00 H new ATOM 483 N ASN A 35 23.326 8.387 -10.284 1.00 0.00 N ATOM 484 CA ASN A 35 23.393 8.737 -11.699 1.00 0.00 C ATOM 485 C ASN A 35 22.001 8.739 -12.324 1.00 0.00 C ATOM 486 O ASN A 35 21.817 8.289 -13.454 1.00 0.00 O ATOM 487 CB ASN A 35 24.298 7.755 -12.445 1.00 0.00 C ATOM 488 CG ASN A 35 25.757 7.903 -12.056 1.00 0.00 C ATOM 489 OD1 ASN A 35 26.386 6.953 -11.592 1.00 0.00 O ATOM 490 ND2 ASN A 35 26.300 9.100 -12.245 1.00 0.00 N ATOM 0 H ASN A 35 23.620 9.131 -9.651 1.00 0.00 H new ATOM 0 HA ASN A 35 23.811 9.740 -11.782 1.00 0.00 H new ATOM 0 HB2 ASN A 35 23.971 6.736 -12.239 1.00 0.00 H new ATOM 0 HB3 ASN A 35 24.193 7.912 -13.518 1.00 0.00 H new ATOM 0 HD21 ASN A 35 27.278 9.261 -12.002 1.00 0.00 H new ATOM 0 HD22 ASN A 35 25.739 9.859 -12.633 1.00 0.00 H new ATOM 497 N GLY A 36 21.025 9.251 -11.581 1.00 0.00 N ATOM 498 CA GLY A 36 19.663 9.304 -12.080 1.00 0.00 C ATOM 499 C GLY A 36 19.000 7.941 -12.101 1.00 0.00 C ATOM 500 O GLY A 36 18.144 7.671 -12.944 1.00 0.00 O ATOM 0 H GLY A 36 21.153 9.630 -10.643 1.00 0.00 H new ATOM 0 HA2 GLY A 36 19.077 9.980 -11.457 1.00 0.00 H new ATOM 0 HA3 GLY A 36 19.664 9.720 -13.088 1.00 0.00 H new ATOM 504 N LYS A 37 19.397 7.077 -11.172 1.00 0.00 N ATOM 505 CA LYS A 37 18.837 5.734 -11.087 1.00 0.00 C ATOM 506 C LYS A 37 17.796 5.648 -9.975 1.00 0.00 C ATOM 507 O LYS A 37 16.651 5.267 -10.212 1.00 0.00 O ATOM 508 CB LYS A 37 19.948 4.711 -10.840 1.00 0.00 C ATOM 509 CG LYS A 37 20.849 4.489 -12.042 1.00 0.00 C ATOM 510 CD LYS A 37 20.172 3.627 -13.094 1.00 0.00 C ATOM 511 CE LYS A 37 20.414 2.146 -12.842 1.00 0.00 C ATOM 512 NZ LYS A 37 21.678 1.675 -13.473 1.00 0.00 N ATOM 0 H LYS A 37 20.105 7.284 -10.467 1.00 0.00 H new ATOM 0 HA LYS A 37 18.349 5.510 -12.036 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.555 5.043 -9.998 1.00 0.00 H new ATOM 0 HB3 LYS A 37 19.498 3.761 -10.553 1.00 0.00 H new ATOM 0 HG2 LYS A 37 21.120 5.451 -12.478 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.775 4.012 -11.721 1.00 0.00 H new ATOM 0 HD2 LYS A 37 19.100 3.827 -13.095 1.00 0.00 H new ATOM 0 HD3 LYS A 37 20.547 3.895 -14.082 1.00 0.00 H new ATOM 0 HE2 LYS A 37 20.454 1.962 -11.768 1.00 0.00 H new ATOM 0 HE3 LYS A 37 19.576 1.569 -13.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 21.807 0.661 -13.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 21.631 1.827 -14.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 22.481 2.207 -13.081 1.00 0.00 H new ATOM 526 N GLY A 38 18.202 6.007 -8.761 1.00 0.00 N ATOM 527 CA GLY A 38 17.292 5.964 -7.632 1.00 0.00 C ATOM 528 C GLY A 38 17.680 4.910 -6.614 1.00 0.00 C ATOM 529 O GLY A 38 16.883 4.551 -5.748 1.00 0.00 O ATOM 0 H GLY A 38 19.145 6.327 -8.540 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.271 6.941 -7.149 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.282 5.764 -7.991 1.00 0.00 H new ATOM 533 N ASN A 39 18.908 4.412 -6.718 1.00 0.00 N ATOM 534 CA ASN A 39 19.399 3.391 -5.800 1.00 0.00 C ATOM 535 C ASN A 39 20.890 3.569 -5.535 1.00 0.00 C ATOM 536 O ASN A 39 21.607 4.162 -6.341 1.00 0.00 O ATOM 537 CB ASN A 39 19.133 1.995 -6.368 1.00 0.00 C ATOM 538 CG ASN A 39 20.130 1.610 -7.444 1.00 0.00 C ATOM 539 OD1 ASN A 39 19.998 2.010 -8.601 1.00 0.00 O ATOM 540 ND2 ASN A 39 21.135 0.828 -7.067 1.00 0.00 N ATOM 0 H ASN A 39 19.581 4.699 -7.429 1.00 0.00 H new ATOM 0 HA ASN A 39 18.865 3.500 -4.856 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.173 1.264 -5.561 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.125 1.960 -6.781 1.00 0.00 H new ATOM 0 HD21 ASN A 39 21.836 0.535 -7.747 1.00 0.00 H new ATOM 0 HD22 ASN A 39 21.205 0.520 -6.097 1.00 0.00 H new ATOM 547 N GLU A 40 21.351 3.051 -4.401 1.00 0.00 N ATOM 548 CA GLU A 40 22.757 3.154 -4.030 1.00 0.00 C ATOM 549 C GLU A 40 23.641 2.432 -5.044 1.00 0.00 C ATOM 550 O GLU A 40 23.339 1.326 -5.493 1.00 0.00 O ATOM 551 CB GLU A 40 22.984 2.571 -2.634 1.00 0.00 C ATOM 552 CG GLU A 40 22.638 3.533 -1.510 1.00 0.00 C ATOM 553 CD GLU A 40 23.815 4.397 -1.099 1.00 0.00 C ATOM 554 OE1 GLU A 40 24.210 5.277 -1.892 1.00 0.00 O ATOM 555 OE2 GLU A 40 24.339 4.193 0.016 1.00 0.00 O ATOM 0 H GLU A 40 20.771 2.556 -3.723 1.00 0.00 H new ATOM 0 HA GLU A 40 23.028 4.210 -4.023 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.385 1.667 -2.525 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.029 2.274 -2.539 1.00 0.00 H new ATOM 0 HG2 GLU A 40 21.814 4.174 -1.826 1.00 0.00 H new ATOM 0 HG3 GLU A 40 22.289 2.967 -0.647 1.00 0.00 H new ATOM 562 N PRO A 41 24.760 3.072 -5.414 1.00 0.00 N ATOM 563 CA PRO A 41 25.711 2.511 -6.378 1.00 0.00 C ATOM 564 C PRO A 41 26.466 1.312 -5.817 1.00 0.00 C ATOM 565 O PRO A 41 27.381 0.789 -6.452 1.00 0.00 O ATOM 566 CB PRO A 41 26.673 3.672 -6.644 1.00 0.00 C ATOM 567 CG PRO A 41 26.597 4.516 -5.419 1.00 0.00 C ATOM 568 CD PRO A 41 25.184 4.393 -4.919 1.00 0.00 C ATOM 0 HA PRO A 41 25.212 2.139 -7.273 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.688 3.314 -6.815 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.379 4.234 -7.531 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.308 4.176 -4.666 1.00 0.00 H new ATOM 0 HG3 PRO A 41 26.842 5.554 -5.644 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.136 4.449 -3.831 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.550 5.190 -5.307 1.00 0.00 H new ATOM 576 N GLY A 42 26.076 0.879 -4.621 1.00 0.00 N ATOM 577 CA GLY A 42 26.727 -0.256 -3.994 1.00 0.00 C ATOM 578 C GLY A 42 25.750 -1.355 -3.627 1.00 0.00 C ATOM 579 O GLY A 42 26.066 -2.238 -2.829 1.00 0.00 O ATOM 0 H GLY A 42 25.321 1.295 -4.076 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.482 -0.657 -4.670 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.247 0.078 -3.096 1.00 0.00 H new ATOM 583 N THR A 43 24.555 -1.301 -4.209 1.00 0.00 N ATOM 584 CA THR A 43 23.527 -2.298 -3.936 1.00 0.00 C ATOM 585 C THR A 43 23.015 -2.926 -5.227 1.00 0.00 C ATOM 586 O THR A 43 23.446 -2.562 -6.322 1.00 0.00 O ATOM 587 CB THR A 43 22.340 -1.684 -3.171 1.00 0.00 C ATOM 588 OG1 THR A 43 21.681 -0.710 -3.987 1.00 0.00 O ATOM 589 CG2 THR A 43 22.807 -1.036 -1.876 1.00 0.00 C ATOM 0 H THR A 43 24.276 -0.578 -4.872 1.00 0.00 H new ATOM 0 HA THR A 43 23.988 -3.069 -3.318 1.00 0.00 H new ATOM 0 HB THR A 43 21.642 -2.484 -2.927 1.00 0.00 H new ATOM 0 HG1 THR A 43 22.348 -0.117 -4.391 1.00 0.00 H new ATOM 0 HG21 THR A 43 21.951 -0.609 -1.353 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.281 -1.787 -1.244 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.524 -0.247 -2.102 1.00 0.00 H new ATOM 597 N LYS A 44 22.091 -3.872 -5.093 1.00 0.00 N ATOM 598 CA LYS A 44 21.517 -4.551 -6.249 1.00 0.00 C ATOM 599 C LYS A 44 20.035 -4.219 -6.394 1.00 0.00 C ATOM 600 O LYS A 44 19.484 -3.441 -5.615 1.00 0.00 O ATOM 601 CB LYS A 44 21.701 -6.064 -6.121 1.00 0.00 C ATOM 602 CG LYS A 44 22.993 -6.574 -6.737 1.00 0.00 C ATOM 603 CD LYS A 44 23.102 -8.086 -6.632 1.00 0.00 C ATOM 604 CE LYS A 44 22.322 -8.779 -7.740 1.00 0.00 C ATOM 605 NZ LYS A 44 23.122 -8.898 -8.990 1.00 0.00 N ATOM 0 H LYS A 44 21.724 -4.186 -4.195 1.00 0.00 H new ATOM 0 HA LYS A 44 22.039 -4.202 -7.140 1.00 0.00 H new ATOM 0 HB2 LYS A 44 21.679 -6.336 -5.066 1.00 0.00 H new ATOM 0 HB3 LYS A 44 20.858 -6.566 -6.597 1.00 0.00 H new ATOM 0 HG2 LYS A 44 23.040 -6.277 -7.785 1.00 0.00 H new ATOM 0 HG3 LYS A 44 23.843 -6.111 -6.236 1.00 0.00 H new ATOM 0 HD2 LYS A 44 24.150 -8.381 -6.684 1.00 0.00 H new ATOM 0 HD3 LYS A 44 22.727 -8.413 -5.662 1.00 0.00 H new ATOM 0 HE2 LYS A 44 22.021 -9.772 -7.406 1.00 0.00 H new ATOM 0 HE3 LYS A 44 21.409 -8.221 -7.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 22.556 -9.375 -9.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 23.388 -7.950 -9.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 23.981 -9.452 -8.801 1.00 0.00 H new ATOM 619 N VAL A 45 19.395 -4.815 -7.396 1.00 0.00 N ATOM 620 CA VAL A 45 17.977 -4.584 -7.641 1.00 0.00 C ATOM 621 C VAL A 45 17.297 -5.846 -8.162 1.00 0.00 C ATOM 622 O VAL A 45 17.906 -6.639 -8.878 1.00 0.00 O ATOM 623 CB VAL A 45 17.760 -3.443 -8.653 1.00 0.00 C ATOM 624 CG1 VAL A 45 16.291 -3.057 -8.716 1.00 0.00 C ATOM 625 CG2 VAL A 45 18.621 -2.242 -8.293 1.00 0.00 C ATOM 0 H VAL A 45 19.837 -5.461 -8.050 1.00 0.00 H new ATOM 0 HA VAL A 45 17.533 -4.302 -6.686 1.00 0.00 H new ATOM 0 HB VAL A 45 18.060 -3.794 -9.640 1.00 0.00 H new ATOM 0 HG11 VAL A 45 16.158 -2.250 -9.436 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.701 -3.920 -9.025 1.00 0.00 H new ATOM 0 HG13 VAL A 45 15.960 -2.724 -7.732 1.00 0.00 H new ATOM 0 HG21 VAL A 45 18.455 -1.445 -9.018 1.00 0.00 H new ATOM 0 HG22 VAL A 45 18.354 -1.888 -7.297 1.00 0.00 H new ATOM 0 HG23 VAL A 45 19.672 -2.531 -8.305 1.00 0.00 H new ATOM 635 N GLN A 46 16.032 -6.023 -7.796 1.00 0.00 N ATOM 636 CA GLN A 46 15.269 -7.189 -8.226 1.00 0.00 C ATOM 637 C GLN A 46 14.182 -6.792 -9.220 1.00 0.00 C ATOM 638 O GLN A 46 13.594 -5.715 -9.115 1.00 0.00 O ATOM 639 CB GLN A 46 14.643 -7.889 -7.019 1.00 0.00 C ATOM 640 CG GLN A 46 15.655 -8.301 -5.962 1.00 0.00 C ATOM 641 CD GLN A 46 15.132 -9.392 -5.048 1.00 0.00 C ATOM 642 OE1 GLN A 46 15.626 -10.520 -5.063 1.00 0.00 O ATOM 643 NE2 GLN A 46 14.127 -9.061 -4.245 1.00 0.00 N ATOM 0 H GLN A 46 15.514 -5.375 -7.203 1.00 0.00 H new ATOM 0 HA GLN A 46 15.954 -7.878 -8.721 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.907 -7.225 -6.566 1.00 0.00 H new ATOM 0 HB3 GLN A 46 14.106 -8.774 -7.361 1.00 0.00 H new ATOM 0 HG2 GLN A 46 16.565 -8.647 -6.451 1.00 0.00 H new ATOM 0 HG3 GLN A 46 15.926 -7.430 -5.365 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.748 -8.114 -4.266 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.734 -9.754 -3.608 1.00 0.00 H new ATOM 652 N HIS A 47 13.919 -7.669 -10.184 1.00 0.00 N ATOM 653 CA HIS A 47 12.902 -7.410 -11.196 1.00 0.00 C ATOM 654 C HIS A 47 11.510 -7.377 -10.572 1.00 0.00 C ATOM 655 O HIS A 47 11.192 -8.181 -9.695 1.00 0.00 O ATOM 656 CB HIS A 47 12.958 -8.477 -12.290 1.00 0.00 C ATOM 657 CG HIS A 47 11.884 -8.332 -13.324 1.00 0.00 C ATOM 658 ND1 HIS A 47 11.868 -7.316 -14.256 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.784 -9.083 -13.569 1.00 0.00 C ATOM 660 CE1 HIS A 47 10.806 -7.448 -15.030 1.00 0.00 C ATOM 661 NE2 HIS A 47 10.131 -8.512 -14.634 1.00 0.00 N ATOM 0 H HIS A 47 14.396 -8.565 -10.285 1.00 0.00 H new ATOM 0 HA HIS A 47 13.105 -6.435 -11.639 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.931 -8.433 -12.780 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.877 -9.462 -11.830 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.477 -9.966 -13.028 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.535 -6.797 -15.848 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.265 -8.854 -15.051 1.00 0.00 H new ATOM 669 N CYS A 48 10.684 -6.442 -11.029 1.00 0.00 N ATOM 670 CA CYS A 48 9.327 -6.303 -10.516 1.00 0.00 C ATOM 671 C CYS A 48 8.340 -7.100 -11.363 1.00 0.00 C ATOM 672 O CYS A 48 8.638 -7.472 -12.499 1.00 0.00 O ATOM 673 CB CYS A 48 8.918 -4.829 -10.489 1.00 0.00 C ATOM 674 SG CYS A 48 7.306 -4.518 -9.699 1.00 0.00 S ATOM 0 H CYS A 48 10.931 -5.769 -11.754 1.00 0.00 H new ATOM 0 HA CYS A 48 9.308 -6.698 -9.500 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.684 -4.260 -9.962 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.888 -4.453 -11.512 1.00 0.00 H new ATOM 0 HG CYS A 48 7.064 -3.241 -9.695 1.00 0.00 H new ATOM 679 N HIS A 49 7.162 -7.360 -10.804 1.00 0.00 N ATOM 680 CA HIS A 49 6.130 -8.113 -11.508 1.00 0.00 C ATOM 681 C HIS A 49 4.904 -7.243 -11.766 1.00 0.00 C ATOM 682 O HIS A 49 4.373 -7.215 -12.876 1.00 0.00 O ATOM 683 CB HIS A 49 5.732 -9.350 -10.702 1.00 0.00 C ATOM 684 CG HIS A 49 4.496 -10.024 -11.212 1.00 0.00 C ATOM 685 ND1 HIS A 49 3.470 -10.437 -10.389 1.00 0.00 N ATOM 686 CD2 HIS A 49 4.124 -10.356 -12.470 1.00 0.00 C ATOM 687 CE1 HIS A 49 2.520 -10.995 -11.119 1.00 0.00 C ATOM 688 NE2 HIS A 49 2.892 -10.958 -12.385 1.00 0.00 N ATOM 0 H HIS A 49 6.899 -7.060 -9.865 1.00 0.00 H new ATOM 0 HA HIS A 49 6.537 -8.430 -12.468 1.00 0.00 H new ATOM 0 HB2 HIS A 49 6.556 -10.063 -10.715 1.00 0.00 H new ATOM 0 HB3 HIS A 49 5.576 -9.062 -9.662 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.690 -10.180 -13.373 1.00 0.00 H new ATOM 0 HE1 HIS A 49 1.597 -11.411 -10.744 1.00 0.00 H new ATOM 0 HE2 HIS A 49 2.352 -11.318 -13.172 1.00 0.00 H new ATOM 696 N TYR A 50 4.460 -6.534 -10.734 1.00 0.00 N ATOM 697 CA TYR A 50 3.294 -5.666 -10.848 1.00 0.00 C ATOM 698 C TYR A 50 3.206 -5.053 -12.243 1.00 0.00 C ATOM 699 O TYR A 50 2.241 -5.278 -12.973 1.00 0.00 O ATOM 700 CB TYR A 50 3.352 -4.558 -9.795 1.00 0.00 C ATOM 701 CG TYR A 50 2.695 -4.933 -8.486 1.00 0.00 C ATOM 702 CD1 TYR A 50 2.997 -6.133 -7.853 1.00 0.00 C ATOM 703 CD2 TYR A 50 1.772 -4.089 -7.882 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.399 -6.480 -6.657 1.00 0.00 C ATOM 705 CE2 TYR A 50 1.170 -4.427 -6.685 1.00 0.00 C ATOM 706 CZ TYR A 50 1.487 -5.624 -6.077 1.00 0.00 C ATOM 707 OH TYR A 50 0.889 -5.965 -4.886 1.00 0.00 O ATOM 0 H TYR A 50 4.890 -6.543 -9.809 1.00 0.00 H new ATOM 0 HA TYR A 50 2.404 -6.272 -10.680 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.394 -4.300 -9.608 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.869 -3.665 -10.192 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.711 -6.806 -8.304 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.520 -3.152 -8.356 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.645 -7.417 -6.179 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.456 -3.758 -6.228 1.00 0.00 H new ATOM 0 HH TYR A 50 0.274 -5.253 -4.613 1.00 0.00 H new ATOM 717 N CYS A 51 4.222 -4.276 -12.605 1.00 0.00 N ATOM 718 CA CYS A 51 4.262 -3.629 -13.911 1.00 0.00 C ATOM 719 C CYS A 51 4.992 -4.502 -14.928 1.00 0.00 C ATOM 720 O CYS A 51 4.612 -4.562 -16.097 1.00 0.00 O ATOM 721 CB CYS A 51 4.948 -2.266 -13.807 1.00 0.00 C ATOM 722 SG CYS A 51 6.530 -2.296 -12.905 1.00 0.00 S ATOM 0 H CYS A 51 5.028 -4.079 -12.012 1.00 0.00 H new ATOM 0 HA CYS A 51 3.236 -3.487 -14.250 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.122 -1.882 -14.812 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.273 -1.568 -13.311 1.00 0.00 H new ATOM 0 HG CYS A 51 6.482 -1.452 -11.917 1.00 0.00 H new ATOM 727 N GLY A 52 6.043 -5.178 -14.474 1.00 0.00 N ATOM 728 CA GLY A 52 6.809 -6.039 -15.356 1.00 0.00 C ATOM 729 C GLY A 52 7.946 -5.304 -16.038 1.00 0.00 C ATOM 730 O GLY A 52 8.458 -5.753 -17.063 1.00 0.00 O ATOM 0 H GLY A 52 6.378 -5.145 -13.511 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.212 -6.875 -14.784 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.147 -6.461 -16.112 1.00 0.00 H new ATOM 734 N GLY A 53 8.342 -4.169 -15.469 1.00 0.00 N ATOM 735 CA GLY A 53 9.421 -3.388 -16.044 1.00 0.00 C ATOM 736 C GLY A 53 8.916 -2.220 -16.868 1.00 0.00 C ATOM 737 O GLY A 53 9.468 -1.912 -17.925 1.00 0.00 O ATOM 0 H GLY A 53 7.934 -3.777 -14.620 1.00 0.00 H new ATOM 0 HA2 GLY A 53 10.061 -3.015 -15.245 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.037 -4.032 -16.672 1.00 0.00 H new ATOM 741 N SER A 54 7.863 -1.568 -16.385 1.00 0.00 N ATOM 742 CA SER A 54 7.280 -0.431 -17.087 1.00 0.00 C ATOM 743 C SER A 54 7.035 0.731 -16.129 1.00 0.00 C ATOM 744 O SER A 54 7.231 1.893 -16.482 1.00 0.00 O ATOM 745 CB SER A 54 5.968 -0.838 -17.760 1.00 0.00 C ATOM 746 OG SER A 54 5.976 -2.213 -18.104 1.00 0.00 O ATOM 0 H SER A 54 7.396 -1.808 -15.510 1.00 0.00 H new ATOM 0 HA SER A 54 7.986 -0.106 -17.851 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.133 -0.632 -17.090 1.00 0.00 H new ATOM 0 HB3 SER A 54 5.813 -0.237 -18.656 1.00 0.00 H new ATOM 0 HG SER A 54 5.126 -2.448 -18.531 1.00 0.00 H new ATOM 752 N GLY A 55 6.604 0.407 -14.914 1.00 0.00 N ATOM 753 CA GLY A 55 6.338 1.433 -13.923 1.00 0.00 C ATOM 754 C GLY A 55 4.869 1.799 -13.846 1.00 0.00 C ATOM 755 O GLY A 55 4.515 2.884 -13.386 1.00 0.00 O ATOM 0 H GLY A 55 6.434 -0.548 -14.598 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.674 1.086 -12.946 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.919 2.324 -14.162 1.00 0.00 H new ATOM 759 N MET A 56 4.010 0.891 -14.299 1.00 0.00 N ATOM 760 CA MET A 56 2.571 1.124 -14.280 1.00 0.00 C ATOM 761 C MET A 56 1.830 -0.096 -13.740 1.00 0.00 C ATOM 762 O MET A 56 2.141 -1.231 -14.099 1.00 0.00 O ATOM 763 CB MET A 56 2.068 1.460 -15.685 1.00 0.00 C ATOM 764 CG MET A 56 0.711 2.144 -15.697 1.00 0.00 C ATOM 765 SD MET A 56 0.833 3.933 -15.507 1.00 0.00 S ATOM 766 CE MET A 56 -0.469 4.236 -14.315 1.00 0.00 C ATOM 0 H MET A 56 4.286 -0.013 -14.684 1.00 0.00 H new ATOM 0 HA MET A 56 2.374 1.969 -13.620 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.795 2.105 -16.178 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.008 0.542 -16.270 1.00 0.00 H new ATOM 0 HG2 MET A 56 0.202 1.916 -16.633 1.00 0.00 H new ATOM 0 HG3 MET A 56 0.097 1.738 -14.893 1.00 0.00 H new ATOM 0 HE1 MET A 56 -1.269 4.807 -14.787 1.00 0.00 H new ATOM 0 HE2 MET A 56 -0.864 3.285 -13.958 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.068 4.801 -13.473 1.00 0.00 H new ATOM 776 N GLU A 57 0.849 0.148 -12.877 1.00 0.00 N ATOM 777 CA GLU A 57 0.066 -0.932 -12.288 1.00 0.00 C ATOM 778 C GLU A 57 -1.378 -0.888 -12.780 1.00 0.00 C ATOM 779 O GLU A 57 -1.908 0.179 -13.093 1.00 0.00 O ATOM 780 CB GLU A 57 0.098 -0.841 -10.761 1.00 0.00 C ATOM 781 CG GLU A 57 -0.976 -1.672 -10.079 1.00 0.00 C ATOM 782 CD GLU A 57 -0.670 -3.157 -10.106 1.00 0.00 C ATOM 783 OE1 GLU A 57 -0.208 -3.648 -11.157 1.00 0.00 O ATOM 784 OE2 GLU A 57 -0.893 -3.828 -9.076 1.00 0.00 O ATOM 0 H GLU A 57 0.578 1.082 -12.571 1.00 0.00 H new ATOM 0 HA GLU A 57 0.509 -1.878 -12.598 1.00 0.00 H new ATOM 0 HB2 GLU A 57 1.076 -1.166 -10.407 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.019 0.202 -10.465 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.081 -1.345 -9.044 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.934 -1.493 -10.568 1.00 0.00 H new ATOM 791 N THR A 58 -2.010 -2.056 -12.847 1.00 0.00 N ATOM 792 CA THR A 58 -3.391 -2.152 -13.303 1.00 0.00 C ATOM 793 C THR A 58 -4.292 -2.719 -12.212 1.00 0.00 C ATOM 794 O THR A 58 -4.043 -3.807 -11.692 1.00 0.00 O ATOM 795 CB THR A 58 -3.508 -3.035 -14.560 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.509 -2.661 -15.516 1.00 0.00 O ATOM 797 CG2 THR A 58 -4.889 -2.907 -15.185 1.00 0.00 C ATOM 0 H THR A 58 -1.587 -2.948 -12.591 1.00 0.00 H new ATOM 0 HA THR A 58 -3.714 -1.140 -13.548 1.00 0.00 H new ATOM 0 HB THR A 58 -3.356 -4.073 -14.264 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.589 -3.228 -16.311 1.00 0.00 H new ATOM 0 HG21 THR A 58 -4.948 -3.539 -16.071 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.645 -3.220 -14.465 1.00 0.00 H new ATOM 0 HG23 THR A 58 -5.066 -1.869 -15.468 1.00 0.00 H new ATOM 805 N ILE A 59 -5.339 -1.975 -11.870 1.00 0.00 N ATOM 806 CA ILE A 59 -6.278 -2.406 -10.841 1.00 0.00 C ATOM 807 C ILE A 59 -7.576 -2.913 -11.460 1.00 0.00 C ATOM 808 O ILE A 59 -8.472 -2.131 -11.774 1.00 0.00 O ATOM 809 CB ILE A 59 -6.601 -1.264 -9.861 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.312 -0.691 -9.267 1.00 0.00 C ATOM 811 CG2 ILE A 59 -7.524 -1.759 -8.757 1.00 0.00 C ATOM 812 CD1 ILE A 59 -4.714 0.429 -10.090 1.00 0.00 C ATOM 0 H ILE A 59 -5.558 -1.072 -12.290 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.798 -3.218 -10.294 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.111 -0.471 -10.407 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.517 -0.323 -8.262 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.579 -1.492 -9.170 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -7.743 -0.940 -8.072 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.453 -2.124 -9.196 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.038 -2.568 -8.212 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.803 0.787 -9.610 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.477 0.061 -11.088 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.430 1.247 -10.166 1.00 0.00 H new ATOM 824 N ASN A 60 -7.671 -4.228 -11.629 1.00 0.00 N ATOM 825 CA ASN A 60 -8.861 -4.840 -12.209 1.00 0.00 C ATOM 826 C ASN A 60 -9.962 -4.985 -11.163 1.00 0.00 C ATOM 827 O ASN A 60 -9.936 -5.899 -10.339 1.00 0.00 O ATOM 828 CB ASN A 60 -8.519 -6.210 -12.799 1.00 0.00 C ATOM 829 CG ASN A 60 -7.152 -6.232 -13.456 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.149 -6.548 -12.817 1.00 0.00 O ATOM 831 ND2 ASN A 60 -7.108 -5.895 -14.740 1.00 0.00 N ATOM 0 H ASN A 60 -6.939 -4.890 -11.373 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.223 -4.189 -13.005 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.552 -6.961 -12.010 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.276 -6.486 -13.533 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.217 -5.891 -15.236 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.965 -5.640 -15.230 1.00 0.00 H new ATOM 838 N THR A 61 -10.931 -4.076 -11.203 1.00 0.00 N ATOM 839 CA THR A 61 -12.042 -4.101 -10.260 1.00 0.00 C ATOM 840 C THR A 61 -13.382 -4.093 -10.988 1.00 0.00 C ATOM 841 O THR A 61 -13.789 -3.077 -11.548 1.00 0.00 O ATOM 842 CB THR A 61 -11.987 -2.901 -9.296 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.205 -2.819 -8.547 1.00 0.00 O ATOM 844 CG2 THR A 61 -11.767 -1.604 -10.059 1.00 0.00 C ATOM 0 H THR A 61 -10.969 -3.313 -11.879 1.00 0.00 H new ATOM 0 HA THR A 61 -11.949 -5.023 -9.686 1.00 0.00 H new ATOM 0 HB THR A 61 -11.150 -3.049 -8.614 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.162 -2.055 -7.935 1.00 0.00 H new ATOM 0 HG21 THR A 61 -11.732 -0.771 -9.357 1.00 0.00 H new ATOM 0 HG22 THR A 61 -10.825 -1.659 -10.605 1.00 0.00 H new ATOM 0 HG23 THR A 61 -12.586 -1.452 -10.762 1.00 0.00 H new ATOM 852 N GLY A 62 -14.064 -5.234 -10.974 1.00 0.00 N ATOM 853 CA GLY A 62 -15.352 -5.336 -11.636 1.00 0.00 C ATOM 854 C GLY A 62 -15.239 -5.228 -13.143 1.00 0.00 C ATOM 855 O GLY A 62 -14.203 -5.535 -13.733 1.00 0.00 O ATOM 0 H GLY A 62 -13.748 -6.089 -10.516 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.816 -6.288 -11.377 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.010 -4.549 -11.267 1.00 0.00 H new ATOM 859 N PRO A 63 -16.326 -4.785 -13.792 1.00 0.00 N ATOM 860 CA PRO A 63 -16.370 -4.628 -15.249 1.00 0.00 C ATOM 861 C PRO A 63 -15.491 -3.481 -15.735 1.00 0.00 C ATOM 862 O PRO A 63 -15.456 -3.175 -16.927 1.00 0.00 O ATOM 863 CB PRO A 63 -17.845 -4.328 -15.529 1.00 0.00 C ATOM 864 CG PRO A 63 -18.357 -3.732 -14.263 1.00 0.00 C ATOM 865 CD PRO A 63 -17.596 -4.401 -13.153 1.00 0.00 C ATOM 0 HA PRO A 63 -15.995 -5.511 -15.766 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -17.957 -3.638 -16.365 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.391 -5.235 -15.789 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -18.201 -2.653 -14.248 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.429 -3.900 -14.158 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.435 -3.726 -12.313 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -18.130 -5.269 -12.766 1.00 0.00 H new ATOM 873 N PHE A 64 -14.783 -2.849 -14.805 1.00 0.00 N ATOM 874 CA PHE A 64 -13.904 -1.735 -15.140 1.00 0.00 C ATOM 875 C PHE A 64 -12.514 -1.941 -14.545 1.00 0.00 C ATOM 876 O PHE A 64 -12.309 -2.818 -13.706 1.00 0.00 O ATOM 877 CB PHE A 64 -14.498 -0.419 -14.633 1.00 0.00 C ATOM 878 CG PHE A 64 -15.226 -0.554 -13.326 1.00 0.00 C ATOM 879 CD1 PHE A 64 -14.529 -0.582 -12.129 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.608 -0.653 -13.295 1.00 0.00 C ATOM 881 CE1 PHE A 64 -15.196 -0.707 -10.925 1.00 0.00 C ATOM 882 CE2 PHE A 64 -17.281 -0.778 -12.094 1.00 0.00 C ATOM 883 CZ PHE A 64 -16.574 -0.804 -10.908 1.00 0.00 C ATOM 0 H PHE A 64 -14.801 -3.089 -13.814 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.813 -1.690 -16.225 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -13.697 0.312 -14.520 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -15.184 -0.027 -15.383 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.452 -0.505 -12.137 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -17.166 -0.632 -14.220 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -14.641 -0.729 -9.999 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.358 -0.855 -12.083 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.098 -0.900 -9.968 1.00 0.00 H new ATOM 893 N VAL A 65 -11.561 -1.126 -14.987 1.00 0.00 N ATOM 894 CA VAL A 65 -10.190 -1.217 -14.499 1.00 0.00 C ATOM 895 C VAL A 65 -9.572 0.166 -14.335 1.00 0.00 C ATOM 896 O VAL A 65 -9.804 1.061 -15.147 1.00 0.00 O ATOM 897 CB VAL A 65 -9.310 -2.051 -15.450 1.00 0.00 C ATOM 898 CG1 VAL A 65 -9.361 -1.484 -16.860 1.00 0.00 C ATOM 899 CG2 VAL A 65 -7.878 -2.105 -14.940 1.00 0.00 C ATOM 0 H VAL A 65 -11.713 -0.395 -15.682 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.232 -1.710 -13.528 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.700 -3.068 -15.479 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.734 -2.086 -17.517 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -10.389 -1.502 -17.223 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -8.997 -0.456 -16.852 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -7.270 -2.698 -15.624 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.475 -1.094 -14.880 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -7.861 -2.562 -13.950 1.00 0.00 H new ATOM 909 N MET A 66 -8.782 0.334 -13.279 1.00 0.00 N ATOM 910 CA MET A 66 -8.128 1.609 -13.009 1.00 0.00 C ATOM 911 C MET A 66 -6.654 1.557 -13.397 1.00 0.00 C ATOM 912 O MET A 66 -6.126 0.495 -13.725 1.00 0.00 O ATOM 913 CB MET A 66 -8.266 1.974 -11.530 1.00 0.00 C ATOM 914 CG MET A 66 -9.653 1.713 -10.966 1.00 0.00 C ATOM 915 SD MET A 66 -10.905 2.806 -11.665 1.00 0.00 S ATOM 916 CE MET A 66 -12.179 1.625 -12.102 1.00 0.00 C ATOM 0 H MET A 66 -8.580 -0.397 -12.597 1.00 0.00 H new ATOM 0 HA MET A 66 -8.617 2.374 -13.612 1.00 0.00 H new ATOM 0 HB2 MET A 66 -7.536 1.405 -10.954 1.00 0.00 H new ATOM 0 HB3 MET A 66 -8.023 3.029 -11.400 1.00 0.00 H new ATOM 0 HG2 MET A 66 -9.931 0.677 -11.161 1.00 0.00 H new ATOM 0 HG3 MET A 66 -9.630 1.839 -9.884 1.00 0.00 H new ATOM 0 HE1 MET A 66 -12.885 2.089 -12.791 1.00 0.00 H new ATOM 0 HE2 MET A 66 -11.723 0.758 -12.580 1.00 0.00 H new ATOM 0 HE3 MET A 66 -12.706 1.308 -11.202 1.00 0.00 H new ATOM 926 N ARG A 67 -5.995 2.711 -13.357 1.00 0.00 N ATOM 927 CA ARG A 67 -4.582 2.796 -13.706 1.00 0.00 C ATOM 928 C ARG A 67 -3.838 3.713 -12.740 1.00 0.00 C ATOM 929 O ARG A 67 -4.116 4.910 -12.665 1.00 0.00 O ATOM 930 CB ARG A 67 -4.419 3.306 -15.139 1.00 0.00 C ATOM 931 CG ARG A 67 -4.936 2.341 -16.192 1.00 0.00 C ATOM 932 CD ARG A 67 -3.855 1.365 -16.632 1.00 0.00 C ATOM 933 NE ARG A 67 -2.765 2.036 -17.335 1.00 0.00 N ATOM 934 CZ ARG A 67 -1.909 1.409 -18.133 1.00 0.00 C ATOM 935 NH1 ARG A 67 -2.016 0.102 -18.329 1.00 0.00 N ATOM 936 NH2 ARG A 67 -0.943 2.088 -18.738 1.00 0.00 N ATOM 0 H ARG A 67 -6.417 3.599 -13.087 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.154 1.796 -13.633 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.945 4.256 -15.239 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.364 3.504 -15.327 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.787 1.788 -15.794 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.295 2.901 -17.055 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.458 0.846 -15.759 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -4.293 0.607 -17.282 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.655 3.042 -17.206 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.757 -0.424 -17.866 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.357 -0.377 -18.943 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -0.857 3.094 -18.590 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -0.286 1.604 -19.351 1.00 0.00 H new ATOM 950 N SER A 68 -2.891 3.143 -12.002 1.00 0.00 N ATOM 951 CA SER A 68 -2.109 3.908 -11.037 1.00 0.00 C ATOM 952 C SER A 68 -0.653 3.454 -11.037 1.00 0.00 C ATOM 953 O SER A 68 -0.343 2.317 -11.393 1.00 0.00 O ATOM 954 CB SER A 68 -2.702 3.757 -9.635 1.00 0.00 C ATOM 955 OG SER A 68 -2.085 4.648 -8.722 1.00 0.00 O ATOM 0 H SER A 68 -2.646 2.154 -12.054 1.00 0.00 H new ATOM 0 HA SER A 68 -2.144 4.958 -11.328 1.00 0.00 H new ATOM 0 HB2 SER A 68 -3.774 3.950 -9.668 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.573 2.731 -9.291 1.00 0.00 H new ATOM 0 HG SER A 68 -2.666 4.773 -7.943 1.00 0.00 H new ATOM 961 N THR A 69 0.240 4.353 -10.633 1.00 0.00 N ATOM 962 CA THR A 69 1.665 4.048 -10.587 1.00 0.00 C ATOM 963 C THR A 69 1.942 2.855 -9.678 1.00 0.00 C ATOM 964 O THR A 69 1.419 2.774 -8.566 1.00 0.00 O ATOM 965 CB THR A 69 2.482 5.256 -10.093 1.00 0.00 C ATOM 966 OG1 THR A 69 2.150 6.419 -10.860 1.00 0.00 O ATOM 967 CG2 THR A 69 3.974 4.980 -10.200 1.00 0.00 C ATOM 0 H THR A 69 0.001 5.298 -10.333 1.00 0.00 H new ATOM 0 HA THR A 69 1.970 3.805 -11.605 1.00 0.00 H new ATOM 0 HB THR A 69 2.235 5.430 -9.046 1.00 0.00 H new ATOM 0 HG1 THR A 69 2.673 7.183 -10.538 1.00 0.00 H new ATOM 0 HG21 THR A 69 4.531 5.847 -9.845 1.00 0.00 H new ATOM 0 HG22 THR A 69 4.228 4.112 -9.591 1.00 0.00 H new ATOM 0 HG23 THR A 69 4.234 4.782 -11.240 1.00 0.00 H new ATOM 975 N CYS A 70 2.768 1.932 -10.158 1.00 0.00 N ATOM 976 CA CYS A 70 3.116 0.743 -9.389 1.00 0.00 C ATOM 977 C CYS A 70 3.431 1.105 -7.940 1.00 0.00 C ATOM 978 O CYS A 70 3.880 2.214 -7.650 1.00 0.00 O ATOM 979 CB CYS A 70 4.316 0.034 -10.022 1.00 0.00 C ATOM 980 SG CYS A 70 4.521 -1.696 -9.491 1.00 0.00 S ATOM 0 H CYS A 70 3.209 1.984 -11.076 1.00 0.00 H new ATOM 0 HA CYS A 70 2.258 0.070 -9.399 1.00 0.00 H new ATOM 0 HB2 CYS A 70 4.209 0.060 -11.106 1.00 0.00 H new ATOM 0 HB3 CYS A 70 5.222 0.588 -9.777 1.00 0.00 H new ATOM 0 HG CYS A 70 5.239 -2.336 -10.365 1.00 0.00 H new ATOM 985 N ARG A 71 3.193 0.161 -7.036 1.00 0.00 N ATOM 986 CA ARG A 71 3.450 0.380 -5.617 1.00 0.00 C ATOM 987 C ARG A 71 4.674 -0.407 -5.159 1.00 0.00 C ATOM 988 O ARG A 71 5.431 0.047 -4.301 1.00 0.00 O ATOM 989 CB ARG A 71 2.230 -0.024 -4.788 1.00 0.00 C ATOM 990 CG ARG A 71 0.946 0.668 -5.216 1.00 0.00 C ATOM 991 CD ARG A 71 0.347 0.014 -6.451 1.00 0.00 C ATOM 992 NE ARG A 71 -1.094 0.233 -6.541 1.00 0.00 N ATOM 993 CZ ARG A 71 -1.643 1.406 -6.839 1.00 0.00 C ATOM 994 NH1 ARG A 71 -0.874 2.460 -7.075 1.00 0.00 N ATOM 995 NH2 ARG A 71 -2.963 1.526 -6.902 1.00 0.00 N ATOM 0 H ARG A 71 2.823 -0.763 -7.260 1.00 0.00 H new ATOM 0 HA ARG A 71 3.646 1.442 -5.468 1.00 0.00 H new ATOM 0 HB2 ARG A 71 2.093 -1.103 -4.861 1.00 0.00 H new ATOM 0 HB3 ARG A 71 2.423 0.203 -3.739 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.224 0.636 -4.400 1.00 0.00 H new ATOM 0 HG3 ARG A 71 1.149 1.719 -5.421 1.00 0.00 H new ATOM 0 HD2 ARG A 71 0.831 0.412 -7.343 1.00 0.00 H new ATOM 0 HD3 ARG A 71 0.550 -1.057 -6.429 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.713 -0.558 -6.365 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.141 2.371 -7.028 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -1.297 3.359 -7.304 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -3.558 0.717 -6.722 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -3.383 2.427 -7.131 1.00 0.00 H new ATOM 1009 N ARG A 72 4.861 -1.590 -5.735 1.00 0.00 N ATOM 1010 CA ARG A 72 5.991 -2.441 -5.385 1.00 0.00 C ATOM 1011 C ARG A 72 7.311 -1.775 -5.762 1.00 0.00 C ATOM 1012 O ARG A 72 8.198 -1.612 -4.924 1.00 0.00 O ATOM 1013 CB ARG A 72 5.873 -3.796 -6.085 1.00 0.00 C ATOM 1014 CG ARG A 72 4.701 -4.633 -5.599 1.00 0.00 C ATOM 1015 CD ARG A 72 4.927 -5.141 -4.184 1.00 0.00 C ATOM 1016 NE ARG A 72 3.689 -5.605 -3.564 1.00 0.00 N ATOM 1017 CZ ARG A 72 3.546 -5.788 -2.256 1.00 0.00 C ATOM 1018 NH1 ARG A 72 4.558 -5.548 -1.435 1.00 0.00 N ATOM 1019 NH2 ARG A 72 2.387 -6.213 -1.768 1.00 0.00 N ATOM 0 H ARG A 72 4.244 -1.981 -6.447 1.00 0.00 H new ATOM 0 HA ARG A 72 5.977 -2.595 -4.306 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.772 -3.633 -7.158 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.796 -4.356 -5.933 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.789 -4.037 -5.631 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.553 -5.479 -6.271 1.00 0.00 H new ATOM 0 HD2 ARG A 72 5.650 -5.956 -4.203 1.00 0.00 H new ATOM 0 HD3 ARG A 72 5.360 -4.345 -3.578 1.00 0.00 H new ATOM 0 HE ARG A 72 2.890 -5.799 -4.168 1.00 0.00 H new ATOM 0 HH11 ARG A 72 5.450 -5.222 -1.807 1.00 0.00 H new ATOM 0 HH12 ARG A 72 4.445 -5.689 -0.431 1.00 0.00 H new ATOM 0 HH21 ARG A 72 1.606 -6.399 -2.397 1.00 0.00 H new ATOM 0 HH22 ARG A 72 2.277 -6.354 -0.764 1.00 0.00 H new ATOM 1033 N CYS A 73 7.434 -1.392 -7.028 1.00 0.00 N ATOM 1034 CA CYS A 73 8.645 -0.745 -7.518 1.00 0.00 C ATOM 1035 C CYS A 73 8.552 0.771 -7.364 1.00 0.00 C ATOM 1036 O CYS A 73 9.522 1.428 -6.990 1.00 0.00 O ATOM 1037 CB CYS A 73 8.884 -1.106 -8.985 1.00 0.00 C ATOM 1038 SG CYS A 73 7.516 -0.643 -10.097 1.00 0.00 S ATOM 0 H CYS A 73 6.709 -1.519 -7.734 1.00 0.00 H new ATOM 0 HA CYS A 73 9.485 -1.103 -6.922 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.796 -0.616 -9.325 1.00 0.00 H new ATOM 0 HB3 CYS A 73 9.052 -2.180 -9.061 1.00 0.00 H new ATOM 0 HG CYS A 73 6.422 -1.224 -9.704 1.00 0.00 H new ATOM 1043 N GLY A 74 7.376 1.318 -7.655 1.00 0.00 N ATOM 1044 CA GLY A 74 7.177 2.752 -7.544 1.00 0.00 C ATOM 1045 C GLY A 74 7.322 3.463 -8.874 1.00 0.00 C ATOM 1046 O GLY A 74 7.761 4.611 -8.928 1.00 0.00 O ATOM 0 H GLY A 74 6.558 0.794 -7.966 1.00 0.00 H new ATOM 0 HA2 GLY A 74 6.185 2.947 -7.138 1.00 0.00 H new ATOM 0 HA3 GLY A 74 7.898 3.162 -6.836 1.00 0.00 H new ATOM 1050 N GLY A 75 6.955 2.778 -9.953 1.00 0.00 N ATOM 1051 CA GLY A 75 7.056 3.367 -11.276 1.00 0.00 C ATOM 1052 C GLY A 75 8.473 3.348 -11.812 1.00 0.00 C ATOM 1053 O GLY A 75 8.950 4.341 -12.361 1.00 0.00 O ATOM 0 H GLY A 75 6.590 1.826 -9.935 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.404 2.826 -11.962 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.698 4.396 -11.241 1.00 0.00 H new ATOM 1057 N ARG A 76 9.150 2.216 -11.651 1.00 0.00 N ATOM 1058 CA ARG A 76 10.523 2.073 -12.120 1.00 0.00 C ATOM 1059 C ARG A 76 10.694 0.782 -12.916 1.00 0.00 C ATOM 1060 O ARG A 76 11.472 0.726 -13.867 1.00 0.00 O ATOM 1061 CB ARG A 76 11.493 2.087 -10.938 1.00 0.00 C ATOM 1062 CG ARG A 76 12.918 1.715 -11.314 1.00 0.00 C ATOM 1063 CD ARG A 76 13.930 2.401 -10.410 1.00 0.00 C ATOM 1064 NE ARG A 76 14.321 3.713 -10.921 1.00 0.00 N ATOM 1065 CZ ARG A 76 15.083 3.885 -11.996 1.00 0.00 C ATOM 1066 NH1 ARG A 76 15.533 2.835 -12.669 1.00 0.00 N ATOM 1067 NH2 ARG A 76 15.395 5.110 -12.399 1.00 0.00 N ATOM 0 H ARG A 76 8.770 1.384 -11.199 1.00 0.00 H new ATOM 0 HA ARG A 76 10.746 2.916 -12.774 1.00 0.00 H new ATOM 0 HB2 ARG A 76 11.492 3.081 -10.490 1.00 0.00 H new ATOM 0 HB3 ARG A 76 11.135 1.394 -10.177 1.00 0.00 H new ATOM 0 HG2 ARG A 76 13.043 0.634 -11.247 1.00 0.00 H new ATOM 0 HG3 ARG A 76 13.107 1.994 -12.351 1.00 0.00 H new ATOM 0 HD2 ARG A 76 13.507 2.512 -9.412 1.00 0.00 H new ATOM 0 HD3 ARG A 76 14.815 1.772 -10.313 1.00 0.00 H new ATOM 0 HE ARG A 76 13.991 4.542 -10.426 1.00 0.00 H new ATOM 0 HH11 ARG A 76 15.294 1.892 -12.362 1.00 0.00 H new ATOM 0 HH12 ARG A 76 16.118 2.970 -13.494 1.00 0.00 H new ATOM 0 HH21 ARG A 76 15.050 5.920 -11.884 1.00 0.00 H new ATOM 0 HH22 ARG A 76 15.980 5.242 -13.224 1.00 0.00 H new ATOM 1081 N GLY A 77 9.961 -0.254 -12.519 1.00 0.00 N ATOM 1082 CA GLY A 77 10.046 -1.529 -13.206 1.00 0.00 C ATOM 1083 C GLY A 77 10.772 -2.580 -12.389 1.00 0.00 C ATOM 1084 O GLY A 77 10.768 -3.760 -12.738 1.00 0.00 O ATOM 0 H GLY A 77 9.310 -0.233 -11.734 1.00 0.00 H new ATOM 0 HA2 GLY A 77 9.041 -1.882 -13.436 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.561 -1.392 -14.157 1.00 0.00 H new ATOM 1088 N SER A 78 11.400 -2.150 -11.298 1.00 0.00 N ATOM 1089 CA SER A 78 12.139 -3.061 -10.432 1.00 0.00 C ATOM 1090 C SER A 78 12.050 -2.618 -8.975 1.00 0.00 C ATOM 1091 O SER A 78 11.739 -1.462 -8.685 1.00 0.00 O ATOM 1092 CB SER A 78 13.604 -3.136 -10.867 1.00 0.00 C ATOM 1093 OG SER A 78 13.719 -3.634 -12.188 1.00 0.00 O ATOM 0 H SER A 78 11.411 -1.177 -10.994 1.00 0.00 H new ATOM 0 HA SER A 78 11.691 -4.051 -10.520 1.00 0.00 H new ATOM 0 HB2 SER A 78 14.055 -2.146 -10.808 1.00 0.00 H new ATOM 0 HB3 SER A 78 14.157 -3.780 -10.183 1.00 0.00 H new ATOM 0 HG SER A 78 14.665 -3.671 -12.443 1.00 0.00 H new ATOM 1099 N ILE A 79 12.326 -3.544 -8.064 1.00 0.00 N ATOM 1100 CA ILE A 79 12.278 -3.249 -6.637 1.00 0.00 C ATOM 1101 C ILE A 79 13.654 -2.853 -6.112 1.00 0.00 C ATOM 1102 O ILE A 79 14.586 -3.657 -6.115 1.00 0.00 O ATOM 1103 CB ILE A 79 11.761 -4.454 -5.830 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.354 -4.839 -6.292 1.00 0.00 C ATOM 1105 CG2 ILE A 79 11.768 -4.138 -4.342 1.00 0.00 C ATOM 1106 CD1 ILE A 79 10.343 -5.858 -7.410 1.00 0.00 C ATOM 0 H ILE A 79 12.585 -4.505 -8.288 1.00 0.00 H new ATOM 0 HA ILE A 79 11.588 -2.414 -6.510 1.00 0.00 H new ATOM 0 HB ILE A 79 12.425 -5.301 -6.004 1.00 0.00 H new ATOM 0 HG12 ILE A 79 9.798 -5.237 -5.443 1.00 0.00 H new ATOM 0 HG13 ILE A 79 9.831 -3.942 -6.624 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.400 -5.000 -3.785 1.00 0.00 H new ATOM 0 HG22 ILE A 79 12.785 -3.908 -4.024 1.00 0.00 H new ATOM 0 HG23 ILE A 79 11.124 -3.280 -4.149 1.00 0.00 H new ATOM 0 HD11 ILE A 79 9.313 -6.084 -7.687 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.871 -5.455 -8.274 1.00 0.00 H new ATOM 0 HD13 ILE A 79 10.837 -6.770 -7.076 1.00 0.00 H new ATOM 1118 N ILE A 80 13.773 -1.609 -5.660 1.00 0.00 N ATOM 1119 CA ILE A 80 15.034 -1.107 -5.128 1.00 0.00 C ATOM 1120 C ILE A 80 15.214 -1.509 -3.668 1.00 0.00 C ATOM 1121 O ILE A 80 14.647 -0.889 -2.769 1.00 0.00 O ATOM 1122 CB ILE A 80 15.121 0.427 -5.241 1.00 0.00 C ATOM 1123 CG1 ILE A 80 15.136 0.852 -6.711 1.00 0.00 C ATOM 1124 CG2 ILE A 80 16.360 0.941 -4.523 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.080 2.351 -6.907 1.00 0.00 C ATOM 0 H ILE A 80 13.012 -0.930 -5.652 1.00 0.00 H new ATOM 0 HA ILE A 80 15.829 -1.553 -5.726 1.00 0.00 H new ATOM 0 HB ILE A 80 14.242 0.862 -4.765 1.00 0.00 H new ATOM 0 HG12 ILE A 80 16.039 0.465 -7.183 1.00 0.00 H new ATOM 0 HG13 ILE A 80 14.288 0.395 -7.222 1.00 0.00 H new ATOM 0 HG21 ILE A 80 16.408 2.026 -4.612 1.00 0.00 H new ATOM 0 HG22 ILE A 80 16.311 0.665 -3.470 1.00 0.00 H new ATOM 0 HG23 ILE A 80 17.250 0.501 -4.973 1.00 0.00 H new ATOM 0 HD11 ILE A 80 15.094 2.579 -7.973 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.164 2.742 -6.464 1.00 0.00 H new ATOM 0 HD13 ILE A 80 15.942 2.813 -6.425 1.00 0.00 H new ATOM 1137 N ILE A 81 16.009 -2.550 -3.441 1.00 0.00 N ATOM 1138 CA ILE A 81 16.266 -3.033 -2.090 1.00 0.00 C ATOM 1139 C ILE A 81 16.734 -1.901 -1.182 1.00 0.00 C ATOM 1140 O ILE A 81 16.365 -1.839 -0.009 1.00 0.00 O ATOM 1141 CB ILE A 81 17.324 -4.152 -2.085 1.00 0.00 C ATOM 1142 CG1 ILE A 81 16.810 -5.374 -2.847 1.00 0.00 C ATOM 1143 CG2 ILE A 81 17.691 -4.527 -0.657 1.00 0.00 C ATOM 1144 CD1 ILE A 81 17.149 -5.354 -4.321 1.00 0.00 C ATOM 0 H ILE A 81 16.486 -3.074 -4.175 1.00 0.00 H new ATOM 0 HA ILE A 81 15.325 -3.433 -1.712 1.00 0.00 H new ATOM 0 HB ILE A 81 18.220 -3.786 -2.586 1.00 0.00 H new ATOM 0 HG12 ILE A 81 17.229 -6.275 -2.398 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.728 -5.435 -2.732 1.00 0.00 H new ATOM 0 HG21 ILE A 81 18.440 -5.319 -0.670 1.00 0.00 H new ATOM 0 HG22 ILE A 81 18.095 -3.654 -0.144 1.00 0.00 H new ATOM 0 HG23 ILE A 81 16.802 -4.877 -0.133 1.00 0.00 H new ATOM 0 HD11 ILE A 81 16.753 -6.251 -4.798 1.00 0.00 H new ATOM 0 HD12 ILE A 81 16.707 -4.472 -4.784 1.00 0.00 H new ATOM 0 HD13 ILE A 81 18.232 -5.325 -4.445 1.00 0.00 H new ATOM 1156 N SER A 82 17.548 -1.006 -1.732 1.00 0.00 N ATOM 1157 CA SER A 82 18.069 0.124 -0.971 1.00 0.00 C ATOM 1158 C SER A 82 18.083 1.391 -1.820 1.00 0.00 C ATOM 1159 O SER A 82 18.835 1.513 -2.788 1.00 0.00 O ATOM 1160 CB SER A 82 19.481 -0.181 -0.467 1.00 0.00 C ATOM 1161 OG SER A 82 19.720 0.437 0.785 1.00 0.00 O ATOM 0 H SER A 82 17.861 -1.041 -2.702 1.00 0.00 H new ATOM 0 HA SER A 82 17.413 0.288 -0.116 1.00 0.00 H new ATOM 0 HB2 SER A 82 19.613 -1.259 -0.375 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.214 0.169 -1.194 1.00 0.00 H new ATOM 0 HG SER A 82 20.628 0.225 1.086 1.00 0.00 H new ATOM 1167 N PRO A 83 17.230 2.359 -1.451 1.00 0.00 N ATOM 1168 CA PRO A 83 17.125 3.635 -2.165 1.00 0.00 C ATOM 1169 C PRO A 83 18.357 4.511 -1.971 1.00 0.00 C ATOM 1170 O PRO A 83 19.066 4.392 -0.971 1.00 0.00 O ATOM 1171 CB PRO A 83 15.896 4.294 -1.533 1.00 0.00 C ATOM 1172 CG PRO A 83 15.800 3.692 -0.174 1.00 0.00 C ATOM 1173 CD PRO A 83 16.305 2.282 -0.308 1.00 0.00 C ATOM 0 HA PRO A 83 17.044 3.494 -3.243 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.011 5.377 -1.479 1.00 0.00 H new ATOM 0 HB3 PRO A 83 14.997 4.098 -2.117 1.00 0.00 H new ATOM 0 HG2 PRO A 83 16.397 4.254 0.544 1.00 0.00 H new ATOM 0 HG3 PRO A 83 14.772 3.705 0.187 1.00 0.00 H new ATOM 0 HD2 PRO A 83 16.812 1.949 0.598 1.00 0.00 H new ATOM 0 HD3 PRO A 83 15.492 1.580 -0.495 1.00 0.00 H new ATOM 1181 N CYS A 84 18.608 5.393 -2.933 1.00 0.00 N ATOM 1182 CA CYS A 84 19.755 6.290 -2.869 1.00 0.00 C ATOM 1183 C CYS A 84 19.871 6.927 -1.487 1.00 0.00 C ATOM 1184 O CYS A 84 18.989 6.769 -0.642 1.00 0.00 O ATOM 1185 CB CYS A 84 19.637 7.380 -3.936 1.00 0.00 C ATOM 1186 SG CYS A 84 21.227 8.133 -4.410 1.00 0.00 S ATOM 0 H CYS A 84 18.031 5.505 -3.767 1.00 0.00 H new ATOM 0 HA CYS A 84 20.654 5.703 -3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.170 6.955 -4.824 1.00 0.00 H new ATOM 0 HB3 CYS A 84 18.972 8.162 -3.569 1.00 0.00 H new ATOM 0 HG CYS A 84 21.101 8.726 -5.560 1.00 0.00 H new ATOM 1191 N VAL A 85 20.965 7.648 -1.263 1.00 0.00 N ATOM 1192 CA VAL A 85 21.197 8.310 0.015 1.00 0.00 C ATOM 1193 C VAL A 85 21.283 9.822 -0.157 1.00 0.00 C ATOM 1194 O VAL A 85 21.292 10.570 0.821 1.00 0.00 O ATOM 1195 CB VAL A 85 22.490 7.806 0.682 1.00 0.00 C ATOM 1196 CG1 VAL A 85 22.415 6.307 0.928 1.00 0.00 C ATOM 1197 CG2 VAL A 85 23.700 8.154 -0.172 1.00 0.00 C ATOM 0 H VAL A 85 21.705 7.788 -1.951 1.00 0.00 H new ATOM 0 HA VAL A 85 20.349 8.068 0.655 1.00 0.00 H new ATOM 0 HB VAL A 85 22.598 8.303 1.646 1.00 0.00 H new ATOM 0 HG11 VAL A 85 23.338 5.969 1.400 1.00 0.00 H new ATOM 0 HG12 VAL A 85 21.571 6.087 1.582 1.00 0.00 H new ATOM 0 HG13 VAL A 85 22.282 5.789 -0.022 1.00 0.00 H new ATOM 0 HG21 VAL A 85 24.605 7.790 0.314 1.00 0.00 H new ATOM 0 HG22 VAL A 85 23.601 7.686 -1.151 1.00 0.00 H new ATOM 0 HG23 VAL A 85 23.762 9.236 -0.292 1.00 0.00 H new ATOM 1207 N VAL A 86 21.345 10.268 -1.408 1.00 0.00 N ATOM 1208 CA VAL A 86 21.428 11.692 -1.709 1.00 0.00 C ATOM 1209 C VAL A 86 20.119 12.207 -2.295 1.00 0.00 C ATOM 1210 O VAL A 86 19.725 13.349 -2.054 1.00 0.00 O ATOM 1211 CB VAL A 86 22.572 11.990 -2.696 1.00 0.00 C ATOM 1212 CG1 VAL A 86 23.923 11.796 -2.024 1.00 0.00 C ATOM 1213 CG2 VAL A 86 22.452 11.112 -3.933 1.00 0.00 C ATOM 0 H VAL A 86 21.339 9.663 -2.229 1.00 0.00 H new ATOM 0 HA VAL A 86 21.627 12.204 -0.768 1.00 0.00 H new ATOM 0 HB VAL A 86 22.495 13.031 -3.009 1.00 0.00 H new ATOM 0 HG11 VAL A 86 24.718 12.011 -2.737 1.00 0.00 H new ATOM 0 HG12 VAL A 86 24.006 12.472 -1.173 1.00 0.00 H new ATOM 0 HG13 VAL A 86 24.013 10.766 -1.680 1.00 0.00 H new ATOM 0 HG21 VAL A 86 23.269 11.336 -4.619 1.00 0.00 H new ATOM 0 HG22 VAL A 86 22.501 10.063 -3.641 1.00 0.00 H new ATOM 0 HG23 VAL A 86 21.500 11.307 -4.426 1.00 0.00 H new ATOM 1223 N CYS A 87 19.447 11.358 -3.066 1.00 0.00 N ATOM 1224 CA CYS A 87 18.181 11.727 -3.687 1.00 0.00 C ATOM 1225 C CYS A 87 17.037 10.882 -3.133 1.00 0.00 C ATOM 1226 O CYS A 87 15.871 11.111 -3.454 1.00 0.00 O ATOM 1227 CB CYS A 87 18.265 11.558 -5.205 1.00 0.00 C ATOM 1228 SG CYS A 87 18.320 9.823 -5.758 1.00 0.00 S ATOM 0 H CYS A 87 19.759 10.410 -3.275 1.00 0.00 H new ATOM 0 HA CYS A 87 17.983 12.773 -3.455 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.405 12.047 -5.662 1.00 0.00 H new ATOM 0 HB3 CYS A 87 19.155 12.072 -5.568 1.00 0.00 H new ATOM 0 HG CYS A 87 19.244 9.685 -6.662 1.00 0.00 H new ATOM 1233 N ARG A 88 17.380 9.905 -2.299 1.00 0.00 N ATOM 1234 CA ARG A 88 16.383 9.026 -1.701 1.00 0.00 C ATOM 1235 C ARG A 88 15.465 8.439 -2.769 1.00 0.00 C ATOM 1236 O ARG A 88 14.294 8.163 -2.513 1.00 0.00 O ATOM 1237 CB ARG A 88 15.555 9.788 -0.665 1.00 0.00 C ATOM 1238 CG ARG A 88 16.394 10.612 0.298 1.00 0.00 C ATOM 1239 CD ARG A 88 17.660 9.874 0.705 1.00 0.00 C ATOM 1240 NE ARG A 88 18.100 10.242 2.048 1.00 0.00 N ATOM 1241 CZ ARG A 88 17.581 9.728 3.158 1.00 0.00 C ATOM 1242 NH1 ARG A 88 16.610 8.829 3.085 1.00 0.00 N ATOM 1243 NH2 ARG A 88 18.035 10.114 4.344 1.00 0.00 N ATOM 0 H ARG A 88 18.341 9.703 -2.023 1.00 0.00 H new ATOM 0 HA ARG A 88 16.907 8.208 -1.207 1.00 0.00 H new ATOM 0 HB2 ARG A 88 14.858 10.447 -1.183 1.00 0.00 H new ATOM 0 HB3 ARG A 88 14.957 9.077 -0.096 1.00 0.00 H new ATOM 0 HG2 ARG A 88 16.659 11.561 -0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 88 15.806 10.846 1.186 1.00 0.00 H new ATOM 0 HD2 ARG A 88 17.482 8.799 0.663 1.00 0.00 H new ATOM 0 HD3 ARG A 88 18.453 10.094 -0.009 1.00 0.00 H new ATOM 0 HE ARG A 88 18.846 10.931 2.139 1.00 0.00 H new ATOM 0 HH11 ARG A 88 16.259 8.530 2.175 1.00 0.00 H new ATOM 0 HH12 ARG A 88 16.213 8.436 3.939 1.00 0.00 H new ATOM 0 HH21 ARG A 88 18.783 10.805 4.404 1.00 0.00 H new ATOM 0 HH22 ARG A 88 17.636 9.719 5.196 1.00 0.00 H new ATOM 1257 N GLY A 89 16.006 8.251 -3.969 1.00 0.00 N ATOM 1258 CA GLY A 89 15.222 7.699 -5.059 1.00 0.00 C ATOM 1259 C GLY A 89 14.416 8.757 -5.787 1.00 0.00 C ATOM 1260 O GLY A 89 13.305 8.493 -6.246 1.00 0.00 O ATOM 0 H GLY A 89 16.973 8.471 -4.206 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.887 7.203 -5.766 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.547 6.938 -4.668 1.00 0.00 H new ATOM 1264 N ALA A 90 14.976 9.957 -5.892 1.00 0.00 N ATOM 1265 CA ALA A 90 14.302 11.058 -6.569 1.00 0.00 C ATOM 1266 C ALA A 90 14.709 11.130 -8.037 1.00 0.00 C ATOM 1267 O ALA A 90 13.925 11.548 -8.889 1.00 0.00 O ATOM 1268 CB ALA A 90 14.607 12.374 -5.870 1.00 0.00 C ATOM 0 H ALA A 90 15.895 10.192 -5.517 1.00 0.00 H new ATOM 0 HA ALA A 90 13.228 10.877 -6.524 1.00 0.00 H new ATOM 0 HB1 ALA A 90 14.097 13.187 -6.387 1.00 0.00 H new ATOM 0 HB2 ALA A 90 14.261 12.326 -4.838 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.682 12.553 -5.884 1.00 0.00 H new ATOM 1274 N GLY A 91 15.940 10.719 -8.327 1.00 0.00 N ATOM 1275 CA GLY A 91 16.429 10.747 -9.693 1.00 0.00 C ATOM 1276 C GLY A 91 17.103 12.059 -10.042 1.00 0.00 C ATOM 1277 O GLY A 91 17.733 12.180 -11.092 1.00 0.00 O ATOM 0 H GLY A 91 16.607 10.367 -7.640 1.00 0.00 H new ATOM 0 HA2 GLY A 91 17.135 9.929 -9.839 1.00 0.00 H new ATOM 0 HA3 GLY A 91 15.597 10.576 -10.377 1.00 0.00 H new ATOM 1281 N GLN A 92 16.968 13.044 -9.160 1.00 0.00 N ATOM 1282 CA GLN A 92 17.567 14.355 -9.382 1.00 0.00 C ATOM 1283 C GLN A 92 17.957 15.006 -8.059 1.00 0.00 C ATOM 1284 O GLN A 92 17.208 14.951 -7.084 1.00 0.00 O ATOM 1285 CB GLN A 92 16.598 15.260 -10.144 1.00 0.00 C ATOM 1286 CG GLN A 92 16.289 14.773 -11.551 1.00 0.00 C ATOM 1287 CD GLN A 92 15.079 13.861 -11.601 1.00 0.00 C ATOM 1288 OE1 GLN A 92 15.196 12.670 -11.889 1.00 0.00 O ATOM 1289 NE2 GLN A 92 13.907 14.418 -11.319 1.00 0.00 N ATOM 0 H GLN A 92 16.450 12.959 -8.286 1.00 0.00 H new ATOM 0 HA GLN A 92 18.469 14.218 -9.978 1.00 0.00 H new ATOM 0 HB2 GLN A 92 15.667 15.336 -9.582 1.00 0.00 H new ATOM 0 HB3 GLN A 92 17.019 16.264 -10.200 1.00 0.00 H new ATOM 0 HG2 GLN A 92 16.118 15.632 -12.199 1.00 0.00 H new ATOM 0 HG3 GLN A 92 17.155 14.243 -11.946 1.00 0.00 H new ATOM 0 HE21 GLN A 92 13.857 15.410 -11.085 1.00 0.00 H new ATOM 0 HE22 GLN A 92 13.057 13.854 -11.336 1.00 0.00 H new ATOM 1298 N ALA A 93 19.133 15.624 -8.033 1.00 0.00 N ATOM 1299 CA ALA A 93 19.621 16.287 -6.831 1.00 0.00 C ATOM 1300 C ALA A 93 20.040 17.723 -7.128 1.00 0.00 C ATOM 1301 O ALA A 93 19.829 18.227 -8.231 1.00 0.00 O ATOM 1302 CB ALA A 93 20.784 15.509 -6.233 1.00 0.00 C ATOM 0 H ALA A 93 19.765 15.679 -8.831 1.00 0.00 H new ATOM 0 HA ALA A 93 18.807 16.316 -6.106 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.138 16.016 -5.336 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.454 14.503 -5.975 1.00 0.00 H new ATOM 0 HB3 ALA A 93 21.594 15.450 -6.960 1.00 0.00 H new ATOM 1308 N LYS A 94 20.635 18.378 -6.137 1.00 0.00 N ATOM 1309 CA LYS A 94 21.085 19.757 -6.291 1.00 0.00 C ATOM 1310 C LYS A 94 22.499 19.807 -6.863 1.00 0.00 C ATOM 1311 O LYS A 94 23.477 19.842 -6.117 1.00 0.00 O ATOM 1312 CB LYS A 94 21.042 20.483 -4.945 1.00 0.00 C ATOM 1313 CG LYS A 94 19.633 20.763 -4.450 1.00 0.00 C ATOM 1314 CD LYS A 94 19.579 20.834 -2.933 1.00 0.00 C ATOM 1315 CE LYS A 94 20.506 21.911 -2.392 1.00 0.00 C ATOM 1316 NZ LYS A 94 19.818 23.226 -2.272 1.00 0.00 N ATOM 0 H LYS A 94 20.817 17.976 -5.217 1.00 0.00 H new ATOM 0 HA LYS A 94 20.412 20.257 -6.988 1.00 0.00 H new ATOM 0 HB2 LYS A 94 21.567 19.884 -4.201 1.00 0.00 H new ATOM 0 HB3 LYS A 94 21.581 21.426 -5.033 1.00 0.00 H new ATOM 0 HG2 LYS A 94 19.278 21.703 -4.872 1.00 0.00 H new ATOM 0 HG3 LYS A 94 18.960 19.981 -4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 94 18.557 21.038 -2.613 1.00 0.00 H new ATOM 0 HD3 LYS A 94 19.858 19.868 -2.512 1.00 0.00 H new ATOM 0 HE2 LYS A 94 20.883 21.608 -1.415 1.00 0.00 H new ATOM 0 HE3 LYS A 94 21.369 22.011 -3.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 20.483 23.933 -1.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 19.480 23.528 -3.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 19.009 23.137 -1.624 1.00 0.00 H new