USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=22 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 120:sc= -1.11 USER MOD Set 1.2: A 51 CYS SG : rot -123:sc= 0.934 USER MOD Set 1.3: A 70 CYS SG : rot 20:sc= -1.14 USER MOD Set 1.4: A 73 CYS SG : rot -65:sc= 1.43 USER MOD Set 2.1: A 31 CYS SG : rot 140:sc= 0.69 USER MOD Set 2.2: A 34 CYS SG : rot -67:sc= 1.58 USER MOD Set 2.3: A 84 CYS SG : rot 153:sc=-0.00262 USER MOD Set 2.4: A 87 CYS SG : rot -135:sc= 1.39 USER MOD Single : A 28 MET CE :methyl 176:sc= -2.14 (180deg=-2.18!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -0.239 K(o=-0.24,f=-1.5) USER MOD Single : A 43 THR OG1 : rot -47:sc= 0.286 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 X(o=0,f=0) USER MOD Single : A 49 HIS : no HE2:sc= -0.743 K(o=-0.74,f=-4.2!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot -95:sc= -0.5 USER MOD Single : A 56 MET CE :methyl -170:sc= -9.07! (180deg=-9.85!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 0.0749 K(o=0.075,f=-1.9!) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -126:sc= -0.565 (180deg=-1.19) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0.0048 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= -3.58 K(o=-3.6,f=-4.6!) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 19.310 22.505 -9.806 1.00 0.00 N ATOM 382 CA MET A 28 18.782 21.146 -9.765 1.00 0.00 C ATOM 383 C MET A 28 19.100 20.400 -11.057 1.00 0.00 C ATOM 384 O MET A 28 18.572 20.728 -12.120 1.00 0.00 O ATOM 385 CB MET A 28 17.269 21.172 -9.537 1.00 0.00 C ATOM 386 CG MET A 28 16.877 21.469 -8.099 1.00 0.00 C ATOM 387 SD MET A 28 16.699 19.976 -7.104 1.00 0.00 S ATOM 388 CE MET A 28 18.357 19.807 -6.447 1.00 0.00 C ATOM 0 HA MET A 28 19.259 20.622 -8.937 1.00 0.00 H new ATOM 0 HB2 MET A 28 16.824 21.924 -10.189 1.00 0.00 H new ATOM 0 HB3 MET A 28 16.849 20.209 -9.828 1.00 0.00 H new ATOM 0 HG2 MET A 28 17.630 22.114 -7.647 1.00 0.00 H new ATOM 0 HG3 MET A 28 15.937 22.021 -8.090 1.00 0.00 H new ATOM 0 HE1 MET A 28 18.390 18.967 -5.753 1.00 0.00 H new ATOM 0 HE2 MET A 28 19.056 19.630 -7.264 1.00 0.00 H new ATOM 0 HE3 MET A 28 18.636 20.721 -5.923 1.00 0.00 H new ATOM 398 N ASP A 29 19.965 19.397 -10.958 1.00 0.00 N ATOM 399 CA ASP A 29 20.353 18.604 -12.119 1.00 0.00 C ATOM 400 C ASP A 29 20.216 17.113 -11.828 1.00 0.00 C ATOM 401 O ASP A 29 19.791 16.716 -10.742 1.00 0.00 O ATOM 402 CB ASP A 29 21.791 18.927 -12.527 1.00 0.00 C ATOM 403 CG ASP A 29 21.871 20.099 -13.486 1.00 0.00 C ATOM 404 OD1 ASP A 29 20.934 20.924 -13.494 1.00 0.00 O ATOM 405 OD2 ASP A 29 22.871 20.190 -14.228 1.00 0.00 O ATOM 0 H ASP A 29 20.411 19.113 -10.086 1.00 0.00 H new ATOM 0 HA ASP A 29 19.685 18.858 -12.942 1.00 0.00 H new ATOM 0 HB2 ASP A 29 22.377 19.150 -11.636 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.240 18.049 -12.992 1.00 0.00 H new ATOM 410 N THR A 30 20.580 16.288 -12.806 1.00 0.00 N ATOM 411 CA THR A 30 20.496 14.841 -12.656 1.00 0.00 C ATOM 412 C THR A 30 21.516 14.333 -11.643 1.00 0.00 C ATOM 413 O THR A 30 22.704 14.644 -11.732 1.00 0.00 O ATOM 414 CB THR A 30 20.724 14.123 -14.000 1.00 0.00 C ATOM 415 OG1 THR A 30 19.927 14.732 -15.022 1.00 0.00 O ATOM 416 CG2 THR A 30 20.377 12.646 -13.890 1.00 0.00 C ATOM 0 H THR A 30 20.936 16.598 -13.710 1.00 0.00 H new ATOM 0 HA THR A 30 19.491 14.618 -12.299 1.00 0.00 H new ATOM 0 HB THR A 30 21.778 14.213 -14.261 1.00 0.00 H new ATOM 0 HG1 THR A 30 20.079 14.271 -15.873 1.00 0.00 H new ATOM 0 HG21 THR A 30 20.546 12.160 -14.851 1.00 0.00 H new ATOM 0 HG22 THR A 30 21.006 12.180 -13.132 1.00 0.00 H new ATOM 0 HG23 THR A 30 19.330 12.538 -13.608 1.00 0.00 H new ATOM 424 N CYS A 31 21.044 13.550 -10.678 1.00 0.00 N ATOM 425 CA CYS A 31 21.914 12.998 -9.647 1.00 0.00 C ATOM 426 C CYS A 31 23.201 12.449 -10.257 1.00 0.00 C ATOM 427 O CYS A 31 23.272 12.200 -11.460 1.00 0.00 O ATOM 428 CB CYS A 31 21.190 11.892 -8.877 1.00 0.00 C ATOM 429 SG CYS A 31 22.099 11.280 -7.422 1.00 0.00 S ATOM 0 H CYS A 31 20.063 13.284 -10.589 1.00 0.00 H new ATOM 0 HA CYS A 31 22.173 13.802 -8.958 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.218 12.265 -8.554 1.00 0.00 H new ATOM 0 HB3 CYS A 31 21.002 11.057 -9.552 1.00 0.00 H new ATOM 0 HG CYS A 31 21.267 11.076 -6.444 1.00 0.00 H new ATOM 434 N GLU A 32 24.215 12.264 -9.418 1.00 0.00 N ATOM 435 CA GLU A 32 25.499 11.745 -9.875 1.00 0.00 C ATOM 436 C GLU A 32 25.785 10.379 -9.259 1.00 0.00 C ATOM 437 O GLU A 32 26.426 9.529 -9.877 1.00 0.00 O ATOM 438 CB GLU A 32 26.623 12.721 -9.522 1.00 0.00 C ATOM 439 CG GLU A 32 26.412 14.119 -10.078 1.00 0.00 C ATOM 440 CD GLU A 32 27.561 15.055 -9.756 1.00 0.00 C ATOM 441 OE1 GLU A 32 28.098 14.969 -8.631 1.00 0.00 O ATOM 442 OE2 GLU A 32 27.923 15.873 -10.626 1.00 0.00 O ATOM 0 H GLU A 32 24.173 12.466 -8.419 1.00 0.00 H new ATOM 0 HA GLU A 32 25.451 11.633 -10.958 1.00 0.00 H new ATOM 0 HB2 GLU A 32 26.714 12.780 -8.437 1.00 0.00 H new ATOM 0 HB3 GLU A 32 27.567 12.327 -9.900 1.00 0.00 H new ATOM 0 HG2 GLU A 32 26.288 14.061 -11.159 1.00 0.00 H new ATOM 0 HG3 GLU A 32 25.488 14.531 -9.673 1.00 0.00 H new ATOM 449 N ARG A 33 25.305 10.176 -8.036 1.00 0.00 N ATOM 450 CA ARG A 33 25.510 8.914 -7.334 1.00 0.00 C ATOM 451 C ARG A 33 24.714 7.791 -7.993 1.00 0.00 C ATOM 452 O ARG A 33 25.228 6.691 -8.200 1.00 0.00 O ATOM 453 CB ARG A 33 25.102 9.050 -5.866 1.00 0.00 C ATOM 454 CG ARG A 33 25.668 7.959 -4.973 1.00 0.00 C ATOM 455 CD ARG A 33 25.152 8.082 -3.548 1.00 0.00 C ATOM 456 NE ARG A 33 25.765 7.100 -2.657 1.00 0.00 N ATOM 457 CZ ARG A 33 27.013 7.189 -2.212 1.00 0.00 C ATOM 458 NH1 ARG A 33 27.777 8.211 -2.571 1.00 0.00 N ATOM 459 NH2 ARG A 33 27.499 6.255 -1.404 1.00 0.00 N ATOM 0 H ARG A 33 24.772 10.869 -7.511 1.00 0.00 H new ATOM 0 HA ARG A 33 26.570 8.665 -7.387 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.433 10.020 -5.494 1.00 0.00 H new ATOM 0 HB3 ARG A 33 24.014 9.036 -5.797 1.00 0.00 H new ATOM 0 HG2 ARG A 33 25.399 6.982 -5.375 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.757 8.015 -4.973 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.354 9.086 -3.175 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.070 7.951 -3.542 1.00 0.00 H new ATOM 0 HE ARG A 33 25.203 6.302 -2.360 1.00 0.00 H new ATOM 0 HH11 ARG A 33 27.407 8.932 -3.191 1.00 0.00 H new ATOM 0 HH12 ARG A 33 28.735 8.277 -2.228 1.00 0.00 H new ATOM 0 HH21 ARG A 33 26.914 5.468 -1.124 1.00 0.00 H new ATOM 0 HH22 ARG A 33 28.458 6.324 -1.063 1.00 0.00 H new ATOM 473 N CYS A 34 23.458 8.075 -8.319 1.00 0.00 N ATOM 474 CA CYS A 34 22.590 7.090 -8.952 1.00 0.00 C ATOM 475 C CYS A 34 22.467 7.356 -10.450 1.00 0.00 C ATOM 476 O CYS A 34 21.966 6.520 -11.200 1.00 0.00 O ATOM 477 CB CYS A 34 21.205 7.108 -8.304 1.00 0.00 C ATOM 478 SG CYS A 34 20.293 8.667 -8.542 1.00 0.00 S ATOM 0 H CYS A 34 23.018 8.981 -8.155 1.00 0.00 H new ATOM 0 HA CYS A 34 23.036 6.106 -8.811 1.00 0.00 H new ATOM 0 HB2 CYS A 34 20.614 6.288 -8.712 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.313 6.922 -7.235 1.00 0.00 H new ATOM 0 HG CYS A 34 20.895 9.624 -7.900 1.00 0.00 H new ATOM 483 N ASN A 35 22.928 8.527 -10.877 1.00 0.00 N ATOM 484 CA ASN A 35 22.870 8.905 -12.284 1.00 0.00 C ATOM 485 C ASN A 35 21.424 8.987 -12.766 1.00 0.00 C ATOM 486 O ASN A 35 21.106 8.574 -13.880 1.00 0.00 O ATOM 487 CB ASN A 35 23.647 7.899 -13.136 1.00 0.00 C ATOM 488 CG ASN A 35 25.145 7.995 -12.921 1.00 0.00 C ATOM 489 OD1 ASN A 35 25.763 7.085 -12.369 1.00 0.00 O ATOM 490 ND2 ASN A 35 25.735 9.101 -13.359 1.00 0.00 N ATOM 0 H ASN A 35 23.346 9.231 -10.268 1.00 0.00 H new ATOM 0 HA ASN A 35 23.326 9.889 -12.389 1.00 0.00 H new ATOM 0 HB2 ASN A 35 23.312 6.890 -12.897 1.00 0.00 H new ATOM 0 HB3 ASN A 35 23.422 8.069 -14.189 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.741 9.222 -13.244 1.00 0.00 H new ATOM 0 HD22 ASN A 35 25.182 9.829 -13.811 1.00 0.00 H new ATOM 497 N GLY A 36 20.553 9.524 -11.917 1.00 0.00 N ATOM 498 CA GLY A 36 19.152 9.651 -12.274 1.00 0.00 C ATOM 499 C GLY A 36 18.443 8.312 -12.325 1.00 0.00 C ATOM 500 O GLY A 36 17.537 8.111 -13.134 1.00 0.00 O ATOM 0 H GLY A 36 20.792 9.873 -10.989 1.00 0.00 H new ATOM 0 HA2 GLY A 36 18.653 10.296 -11.550 1.00 0.00 H new ATOM 0 HA3 GLY A 36 19.071 10.139 -13.245 1.00 0.00 H new ATOM 504 N LYS A 37 18.857 7.391 -11.461 1.00 0.00 N ATOM 505 CA LYS A 37 18.256 6.064 -11.411 1.00 0.00 C ATOM 506 C LYS A 37 17.383 5.908 -10.169 1.00 0.00 C ATOM 507 O LYS A 37 16.268 5.395 -10.244 1.00 0.00 O ATOM 508 CB LYS A 37 19.345 4.988 -11.420 1.00 0.00 C ATOM 509 CG LYS A 37 20.076 4.874 -12.746 1.00 0.00 C ATOM 510 CD LYS A 37 19.276 4.068 -13.756 1.00 0.00 C ATOM 511 CE LYS A 37 19.341 2.578 -13.456 1.00 0.00 C ATOM 512 NZ LYS A 37 18.613 1.775 -14.477 1.00 0.00 N ATOM 0 H LYS A 37 19.607 7.540 -10.786 1.00 0.00 H new ATOM 0 HA LYS A 37 17.627 5.944 -12.293 1.00 0.00 H new ATOM 0 HB2 LYS A 37 20.068 5.208 -10.634 1.00 0.00 H new ATOM 0 HB3 LYS A 37 18.895 4.025 -11.179 1.00 0.00 H new ATOM 0 HG2 LYS A 37 20.267 5.871 -13.144 1.00 0.00 H new ATOM 0 HG3 LYS A 37 21.046 4.402 -12.589 1.00 0.00 H new ATOM 0 HD2 LYS A 37 18.237 4.398 -13.745 1.00 0.00 H new ATOM 0 HD3 LYS A 37 19.660 4.256 -14.759 1.00 0.00 H new ATOM 0 HE2 LYS A 37 20.383 2.260 -13.419 1.00 0.00 H new ATOM 0 HE3 LYS A 37 18.914 2.387 -12.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 18.681 0.765 -14.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 17.613 2.060 -14.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 19.036 1.938 -15.413 1.00 0.00 H new ATOM 526 N GLY A 38 17.899 6.356 -9.029 1.00 0.00 N ATOM 527 CA GLY A 38 17.152 6.258 -7.788 1.00 0.00 C ATOM 528 C GLY A 38 17.578 5.071 -6.947 1.00 0.00 C ATOM 529 O GLY A 38 16.783 4.527 -6.182 1.00 0.00 O ATOM 0 H GLY A 38 18.820 6.785 -8.942 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.287 7.174 -7.213 1.00 0.00 H new ATOM 0 HA3 GLY A 38 16.089 6.177 -8.013 1.00 0.00 H new ATOM 533 N ASN A 39 18.837 4.668 -7.090 1.00 0.00 N ATOM 534 CA ASN A 39 19.366 3.536 -6.338 1.00 0.00 C ATOM 535 C ASN A 39 20.867 3.690 -6.108 1.00 0.00 C ATOM 536 O ASN A 39 21.575 4.266 -6.933 1.00 0.00 O ATOM 537 CB ASN A 39 19.085 2.228 -7.080 1.00 0.00 C ATOM 538 CG ASN A 39 20.127 1.928 -8.140 1.00 0.00 C ATOM 539 OD1 ASN A 39 20.531 2.811 -8.896 1.00 0.00 O ATOM 540 ND2 ASN A 39 20.568 0.677 -8.199 1.00 0.00 N ATOM 0 H ASN A 39 19.509 5.108 -7.719 1.00 0.00 H new ATOM 0 HA ASN A 39 18.868 3.511 -5.369 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.053 1.407 -6.364 1.00 0.00 H new ATOM 0 HB3 ASN A 39 18.101 2.283 -7.547 1.00 0.00 H new ATOM 0 HD21 ASN A 39 21.270 0.416 -8.891 1.00 0.00 H new ATOM 0 HD22 ASN A 39 20.205 -0.023 -7.552 1.00 0.00 H new ATOM 547 N GLU A 40 21.343 3.170 -4.980 1.00 0.00 N ATOM 548 CA GLU A 40 22.759 3.251 -4.642 1.00 0.00 C ATOM 549 C GLU A 40 23.606 2.493 -5.661 1.00 0.00 C ATOM 550 O GLU A 40 23.241 1.414 -6.128 1.00 0.00 O ATOM 551 CB GLU A 40 23.004 2.689 -3.240 1.00 0.00 C ATOM 552 CG GLU A 40 22.099 3.289 -2.177 1.00 0.00 C ATOM 553 CD GLU A 40 22.658 3.130 -0.777 1.00 0.00 C ATOM 554 OE1 GLU A 40 23.892 3.000 -0.641 1.00 0.00 O ATOM 555 OE2 GLU A 40 21.860 3.135 0.184 1.00 0.00 O ATOM 0 H GLU A 40 20.770 2.689 -4.287 1.00 0.00 H new ATOM 0 HA GLU A 40 23.052 4.301 -4.661 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.860 1.609 -3.260 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.043 2.867 -2.963 1.00 0.00 H new ATOM 0 HG2 GLU A 40 21.951 4.348 -2.387 1.00 0.00 H new ATOM 0 HG3 GLU A 40 21.119 2.814 -2.229 1.00 0.00 H new ATOM 562 N PRO A 41 24.764 3.070 -6.013 1.00 0.00 N ATOM 563 CA PRO A 41 25.687 2.467 -6.980 1.00 0.00 C ATOM 564 C PRO A 41 26.365 1.216 -6.431 1.00 0.00 C ATOM 565 O PRO A 41 27.273 0.667 -7.053 1.00 0.00 O ATOM 566 CB PRO A 41 26.719 3.572 -7.222 1.00 0.00 C ATOM 567 CG PRO A 41 26.683 4.401 -5.984 1.00 0.00 C ATOM 568 CD PRO A 41 25.262 4.356 -5.496 1.00 0.00 C ATOM 0 HA PRO A 41 25.174 2.139 -7.884 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.712 3.156 -7.391 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.467 4.163 -8.102 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.367 4.008 -5.231 1.00 0.00 H new ATOM 0 HG3 PRO A 41 26.992 5.426 -6.191 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.209 4.399 -4.408 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.680 5.195 -5.877 1.00 0.00 H new ATOM 576 N GLY A 42 25.916 0.770 -5.262 1.00 0.00 N ATOM 577 CA GLY A 42 26.491 -0.414 -4.650 1.00 0.00 C ATOM 578 C GLY A 42 25.436 -1.355 -4.105 1.00 0.00 C ATOM 579 O GLY A 42 25.700 -2.133 -3.187 1.00 0.00 O ATOM 0 H GLY A 42 25.165 1.207 -4.728 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.098 -0.941 -5.386 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.158 -0.114 -3.842 1.00 0.00 H new ATOM 583 N THR A 43 24.234 -1.286 -4.670 1.00 0.00 N ATOM 584 CA THR A 43 23.134 -2.137 -4.234 1.00 0.00 C ATOM 585 C THR A 43 22.551 -2.923 -5.402 1.00 0.00 C ATOM 586 O THR A 43 22.833 -2.630 -6.564 1.00 0.00 O ATOM 587 CB THR A 43 22.013 -1.311 -3.575 1.00 0.00 C ATOM 588 OG1 THR A 43 21.619 -0.241 -4.441 1.00 0.00 O ATOM 589 CG2 THR A 43 22.471 -0.747 -2.238 1.00 0.00 C ATOM 0 H THR A 43 23.998 -0.649 -5.431 1.00 0.00 H new ATOM 0 HA THR A 43 23.543 -2.832 -3.500 1.00 0.00 H new ATOM 0 HB THR A 43 21.161 -1.969 -3.401 1.00 0.00 H new ATOM 0 HG1 THR A 43 22.417 0.222 -4.772 1.00 0.00 H new ATOM 0 HG21 THR A 43 21.663 -0.168 -1.792 1.00 0.00 H new ATOM 0 HG22 THR A 43 22.742 -1.566 -1.571 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.337 -0.103 -2.392 1.00 0.00 H new ATOM 597 N LYS A 44 21.736 -3.924 -5.087 1.00 0.00 N ATOM 598 CA LYS A 44 21.110 -4.753 -6.110 1.00 0.00 C ATOM 599 C LYS A 44 19.670 -4.315 -6.360 1.00 0.00 C ATOM 600 O LYS A 44 19.172 -3.391 -5.718 1.00 0.00 O ATOM 601 CB LYS A 44 21.141 -6.225 -5.692 1.00 0.00 C ATOM 602 CG LYS A 44 22.494 -6.885 -5.890 1.00 0.00 C ATOM 603 CD LYS A 44 22.718 -8.010 -4.893 1.00 0.00 C ATOM 604 CE LYS A 44 22.211 -9.340 -5.430 1.00 0.00 C ATOM 605 NZ LYS A 44 22.358 -10.434 -4.431 1.00 0.00 N ATOM 0 H LYS A 44 21.493 -4.181 -4.130 1.00 0.00 H new ATOM 0 HA LYS A 44 21.674 -4.632 -7.035 1.00 0.00 H new ATOM 0 HB2 LYS A 44 20.859 -6.302 -4.642 1.00 0.00 H new ATOM 0 HB3 LYS A 44 20.392 -6.772 -6.264 1.00 0.00 H new ATOM 0 HG2 LYS A 44 22.563 -7.278 -6.904 1.00 0.00 H new ATOM 0 HG3 LYS A 44 23.282 -6.140 -5.782 1.00 0.00 H new ATOM 0 HD2 LYS A 44 23.781 -8.090 -4.666 1.00 0.00 H new ATOM 0 HD3 LYS A 44 22.209 -7.776 -3.958 1.00 0.00 H new ATOM 0 HE2 LYS A 44 21.162 -9.242 -5.710 1.00 0.00 H new ATOM 0 HE3 LYS A 44 22.760 -9.599 -6.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 22.001 -11.323 -4.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 23.362 -10.545 -4.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 21.814 -10.199 -3.576 1.00 0.00 H new ATOM 619 N VAL A 45 19.007 -4.986 -7.296 1.00 0.00 N ATOM 620 CA VAL A 45 17.623 -4.667 -7.629 1.00 0.00 C ATOM 621 C VAL A 45 16.841 -5.925 -7.989 1.00 0.00 C ATOM 622 O VAL A 45 17.395 -6.875 -8.541 1.00 0.00 O ATOM 623 CB VAL A 45 17.543 -3.673 -8.802 1.00 0.00 C ATOM 624 CG1 VAL A 45 16.093 -3.406 -9.179 1.00 0.00 C ATOM 625 CG2 VAL A 45 18.258 -2.377 -8.451 1.00 0.00 C ATOM 0 H VAL A 45 19.405 -5.754 -7.837 1.00 0.00 H new ATOM 0 HA VAL A 45 17.182 -4.209 -6.744 1.00 0.00 H new ATOM 0 HB VAL A 45 18.042 -4.115 -9.664 1.00 0.00 H new ATOM 0 HG11 VAL A 45 16.057 -2.701 -10.010 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.616 -4.340 -9.475 1.00 0.00 H new ATOM 0 HG13 VAL A 45 15.566 -2.985 -8.323 1.00 0.00 H new ATOM 0 HG21 VAL A 45 18.192 -1.686 -9.291 1.00 0.00 H new ATOM 0 HG22 VAL A 45 17.790 -1.929 -7.575 1.00 0.00 H new ATOM 0 HG23 VAL A 45 19.306 -2.586 -8.235 1.00 0.00 H new ATOM 635 N GLN A 46 15.550 -5.923 -7.673 1.00 0.00 N ATOM 636 CA GLN A 46 14.691 -7.065 -7.964 1.00 0.00 C ATOM 637 C GLN A 46 13.649 -6.709 -9.019 1.00 0.00 C ATOM 638 O GLN A 46 13.017 -5.654 -8.951 1.00 0.00 O ATOM 639 CB GLN A 46 13.998 -7.546 -6.688 1.00 0.00 C ATOM 640 CG GLN A 46 14.959 -8.078 -5.637 1.00 0.00 C ATOM 641 CD GLN A 46 14.248 -8.796 -4.507 1.00 0.00 C ATOM 642 OE1 GLN A 46 14.275 -10.024 -4.423 1.00 0.00 O ATOM 643 NE2 GLN A 46 13.607 -8.032 -3.630 1.00 0.00 N ATOM 0 H GLN A 46 15.076 -5.144 -7.216 1.00 0.00 H new ATOM 0 HA GLN A 46 15.317 -7.867 -8.355 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.427 -6.721 -6.262 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.284 -8.329 -6.945 1.00 0.00 H new ATOM 0 HG2 GLN A 46 15.666 -8.761 -6.109 1.00 0.00 H new ATOM 0 HG3 GLN A 46 15.539 -7.251 -5.229 1.00 0.00 H new ATOM 0 HE21 GLN A 46 13.611 -7.018 -3.738 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.111 -8.459 -2.848 1.00 0.00 H new ATOM 652 N HIS A 47 13.476 -7.594 -9.996 1.00 0.00 N ATOM 653 CA HIS A 47 12.510 -7.372 -11.066 1.00 0.00 C ATOM 654 C HIS A 47 11.087 -7.348 -10.517 1.00 0.00 C ATOM 655 O HIS A 47 10.640 -8.301 -9.879 1.00 0.00 O ATOM 656 CB HIS A 47 12.640 -8.461 -12.132 1.00 0.00 C ATOM 657 CG HIS A 47 11.737 -8.257 -13.309 1.00 0.00 C ATOM 658 ND1 HIS A 47 11.859 -7.191 -14.175 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.695 -8.991 -13.764 1.00 0.00 C ATOM 660 CE1 HIS A 47 10.930 -7.277 -15.110 1.00 0.00 C ATOM 661 NE2 HIS A 47 10.210 -8.361 -14.883 1.00 0.00 N ATOM 0 H HIS A 47 13.992 -8.471 -10.069 1.00 0.00 H new ATOM 0 HA HIS A 47 12.722 -6.403 -11.519 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.673 -8.497 -12.479 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.421 -9.428 -11.680 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.315 -9.903 -13.328 1.00 0.00 H new ATOM 0 HE1 HIS A 47 10.784 -6.580 -15.922 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.422 -8.678 -15.447 1.00 0.00 H new ATOM 669 N CYS A 48 10.380 -6.251 -10.769 1.00 0.00 N ATOM 670 CA CYS A 48 9.008 -6.100 -10.299 1.00 0.00 C ATOM 671 C CYS A 48 8.034 -6.825 -11.224 1.00 0.00 C ATOM 672 O CYS A 48 8.135 -6.729 -12.448 1.00 0.00 O ATOM 673 CB CYS A 48 8.637 -4.619 -10.210 1.00 0.00 C ATOM 674 SG CYS A 48 7.041 -4.300 -9.393 1.00 0.00 S ATOM 0 H CYS A 48 10.735 -5.453 -11.296 1.00 0.00 H new ATOM 0 HA CYS A 48 8.939 -6.545 -9.306 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.422 -4.091 -9.669 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.608 -4.202 -11.217 1.00 0.00 H new ATOM 0 HG CYS A 48 7.232 -3.556 -8.344 1.00 0.00 H new ATOM 679 N HIS A 49 7.091 -7.549 -10.630 1.00 0.00 N ATOM 680 CA HIS A 49 6.098 -8.290 -11.400 1.00 0.00 C ATOM 681 C HIS A 49 4.842 -7.451 -11.616 1.00 0.00 C ATOM 682 O HIS A 49 4.213 -7.517 -12.673 1.00 0.00 O ATOM 683 CB HIS A 49 5.738 -9.594 -10.688 1.00 0.00 C ATOM 684 CG HIS A 49 5.290 -9.399 -9.272 1.00 0.00 C ATOM 685 ND1 HIS A 49 6.166 -9.207 -8.225 1.00 0.00 N ATOM 686 CD2 HIS A 49 4.049 -9.365 -8.733 1.00 0.00 C ATOM 687 CE1 HIS A 49 5.484 -9.066 -7.103 1.00 0.00 C ATOM 688 NE2 HIS A 49 4.197 -9.157 -7.384 1.00 0.00 N ATOM 0 H HIS A 49 6.993 -7.638 -9.619 1.00 0.00 H new ATOM 0 HA HIS A 49 6.530 -8.524 -12.373 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.947 -10.096 -11.245 1.00 0.00 H new ATOM 0 HB3 HIS A 49 6.604 -10.255 -10.699 1.00 0.00 H new ATOM 0 HD1 HIS A 49 7.182 -9.178 -8.305 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.116 -9.480 -9.265 1.00 0.00 H new ATOM 0 HE1 HIS A 49 5.907 -8.904 -6.123 1.00 0.00 H new ATOM 696 N TYR A 50 4.482 -6.663 -10.608 1.00 0.00 N ATOM 697 CA TYR A 50 3.299 -5.814 -10.687 1.00 0.00 C ATOM 698 C TYR A 50 3.162 -5.198 -12.076 1.00 0.00 C ATOM 699 O TYR A 50 2.170 -5.419 -12.771 1.00 0.00 O ATOM 700 CB TYR A 50 3.368 -4.709 -9.631 1.00 0.00 C ATOM 701 CG TYR A 50 2.715 -5.083 -8.320 1.00 0.00 C ATOM 702 CD1 TYR A 50 3.005 -6.291 -7.696 1.00 0.00 C ATOM 703 CD2 TYR A 50 1.807 -4.230 -7.705 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.410 -6.637 -6.498 1.00 0.00 C ATOM 705 CE2 TYR A 50 1.208 -4.568 -6.507 1.00 0.00 C ATOM 706 CZ TYR A 50 1.513 -5.772 -5.907 1.00 0.00 C ATOM 707 OH TYR A 50 0.918 -6.112 -4.714 1.00 0.00 O ATOM 0 H TYR A 50 4.992 -6.595 -9.727 1.00 0.00 H new ATOM 0 HA TYR A 50 2.424 -6.435 -10.497 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.413 -4.457 -9.448 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.888 -3.812 -10.024 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.707 -6.971 -8.156 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.565 -3.286 -8.172 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.646 -7.580 -6.027 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.504 -3.893 -6.043 1.00 0.00 H new ATOM 0 HH TYR A 50 0.314 -5.393 -4.433 1.00 0.00 H new ATOM 717 N CYS A 51 4.166 -4.424 -12.474 1.00 0.00 N ATOM 718 CA CYS A 51 4.160 -3.775 -13.779 1.00 0.00 C ATOM 719 C CYS A 51 4.917 -4.612 -14.807 1.00 0.00 C ATOM 720 O CYS A 51 4.508 -4.714 -15.962 1.00 0.00 O ATOM 721 CB CYS A 51 4.784 -2.381 -13.682 1.00 0.00 C ATOM 722 SG CYS A 51 6.340 -2.328 -12.736 1.00 0.00 S ATOM 0 H CYS A 51 4.994 -4.231 -11.911 1.00 0.00 H new ATOM 0 HA CYS A 51 3.124 -3.681 -14.105 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.970 -2.007 -14.689 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.066 -1.705 -13.218 1.00 0.00 H new ATOM 0 HG CYS A 51 6.226 -1.477 -11.760 1.00 0.00 H new ATOM 727 N GLY A 52 6.023 -5.210 -14.376 1.00 0.00 N ATOM 728 CA GLY A 52 6.820 -6.030 -15.269 1.00 0.00 C ATOM 729 C GLY A 52 7.883 -5.232 -15.997 1.00 0.00 C ATOM 730 O GLY A 52 8.373 -5.648 -17.045 1.00 0.00 O ATOM 0 H GLY A 52 6.382 -5.141 -13.424 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.296 -6.827 -14.697 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.166 -6.508 -15.998 1.00 0.00 H new ATOM 734 N GLY A 53 8.240 -4.079 -15.439 1.00 0.00 N ATOM 735 CA GLY A 53 9.248 -3.237 -16.056 1.00 0.00 C ATOM 736 C GLY A 53 8.645 -2.151 -16.925 1.00 0.00 C ATOM 737 O GLY A 53 9.223 -1.768 -17.942 1.00 0.00 O ATOM 0 H GLY A 53 7.849 -3.713 -14.571 1.00 0.00 H new ATOM 0 HA2 GLY A 53 9.859 -2.778 -15.279 1.00 0.00 H new ATOM 0 HA3 GLY A 53 9.912 -3.855 -16.661 1.00 0.00 H new ATOM 741 N SER A 54 7.478 -1.656 -16.525 1.00 0.00 N ATOM 742 CA SER A 54 6.793 -0.611 -17.278 1.00 0.00 C ATOM 743 C SER A 54 6.440 0.566 -16.375 1.00 0.00 C ATOM 744 O SER A 54 6.334 1.704 -16.831 1.00 0.00 O ATOM 745 CB SER A 54 5.525 -1.169 -17.927 1.00 0.00 C ATOM 746 OG SER A 54 4.588 -1.578 -16.946 1.00 0.00 O ATOM 0 H SER A 54 6.987 -1.961 -15.685 1.00 0.00 H new ATOM 0 HA SER A 54 7.467 -0.258 -18.059 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.077 -0.410 -18.569 1.00 0.00 H new ATOM 0 HB3 SER A 54 5.781 -2.015 -18.565 1.00 0.00 H new ATOM 0 HG SER A 54 4.685 -2.539 -16.781 1.00 0.00 H new ATOM 752 N GLY A 55 6.257 0.284 -15.088 1.00 0.00 N ATOM 753 CA GLY A 55 5.917 1.328 -14.140 1.00 0.00 C ATOM 754 C GLY A 55 4.434 1.642 -14.130 1.00 0.00 C ATOM 755 O GLY A 55 4.035 2.777 -13.870 1.00 0.00 O ATOM 0 H GLY A 55 6.338 -0.650 -14.686 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.227 1.022 -13.141 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.475 2.232 -14.384 1.00 0.00 H new ATOM 759 N MET A 56 3.616 0.635 -14.416 1.00 0.00 N ATOM 760 CA MET A 56 2.168 0.809 -14.439 1.00 0.00 C ATOM 761 C MET A 56 1.465 -0.403 -13.838 1.00 0.00 C ATOM 762 O MET A 56 1.699 -1.537 -14.255 1.00 0.00 O ATOM 763 CB MET A 56 1.684 1.037 -15.872 1.00 0.00 C ATOM 764 CG MET A 56 0.175 1.178 -15.987 1.00 0.00 C ATOM 765 SD MET A 56 -0.373 2.892 -15.869 1.00 0.00 S ATOM 766 CE MET A 56 -1.325 2.839 -14.353 1.00 0.00 C ATOM 0 H MET A 56 3.931 -0.310 -14.635 1.00 0.00 H new ATOM 0 HA MET A 56 1.922 1.684 -13.837 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.156 1.936 -16.268 1.00 0.00 H new ATOM 0 HB3 MET A 56 2.012 0.204 -16.495 1.00 0.00 H new ATOM 0 HG2 MET A 56 -0.154 0.760 -16.939 1.00 0.00 H new ATOM 0 HG3 MET A 56 -0.302 0.593 -15.200 1.00 0.00 H new ATOM 0 HE1 MET A 56 -1.875 3.773 -14.236 1.00 0.00 H new ATOM 0 HE2 MET A 56 -2.028 2.007 -14.394 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.653 2.705 -13.506 1.00 0.00 H new ATOM 776 N GLU A 57 0.603 -0.156 -12.856 1.00 0.00 N ATOM 777 CA GLU A 57 -0.133 -1.229 -12.198 1.00 0.00 C ATOM 778 C GLU A 57 -1.562 -1.312 -12.727 1.00 0.00 C ATOM 779 O GLU A 57 -2.149 -0.305 -13.125 1.00 0.00 O ATOM 780 CB GLU A 57 -0.149 -1.012 -10.684 1.00 0.00 C ATOM 781 CG GLU A 57 -1.266 -1.760 -9.974 1.00 0.00 C ATOM 782 CD GLU A 57 -1.253 -1.540 -8.473 1.00 0.00 C ATOM 783 OE1 GLU A 57 -1.540 -0.405 -8.038 1.00 0.00 O ATOM 784 OE2 GLU A 57 -0.955 -2.501 -7.735 1.00 0.00 O ATOM 0 H GLU A 57 0.398 0.777 -12.499 1.00 0.00 H new ATOM 0 HA GLU A 57 0.372 -2.170 -12.417 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.809 -1.327 -10.270 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.249 0.054 -10.479 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.227 -1.438 -10.376 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.174 -2.826 -10.182 1.00 0.00 H new ATOM 791 N THR A 58 -2.117 -2.520 -12.727 1.00 0.00 N ATOM 792 CA THR A 58 -3.476 -2.736 -13.208 1.00 0.00 C ATOM 793 C THR A 58 -4.406 -3.134 -12.067 1.00 0.00 C ATOM 794 O THR A 58 -4.189 -4.147 -11.402 1.00 0.00 O ATOM 795 CB THR A 58 -3.521 -3.827 -14.295 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.434 -3.651 -15.210 1.00 0.00 O ATOM 797 CG2 THR A 58 -4.840 -3.783 -15.051 1.00 0.00 C ATOM 0 H THR A 58 -1.646 -3.364 -12.399 1.00 0.00 H new ATOM 0 HA THR A 58 -3.813 -1.792 -13.637 1.00 0.00 H new ATOM 0 HB THR A 58 -3.432 -4.798 -13.809 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.468 -4.349 -15.897 1.00 0.00 H new ATOM 0 HG21 THR A 58 -4.849 -4.562 -15.813 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.663 -3.946 -14.356 1.00 0.00 H new ATOM 0 HG23 THR A 58 -4.954 -2.809 -15.527 1.00 0.00 H new ATOM 805 N ILE A 59 -5.441 -2.331 -11.847 1.00 0.00 N ATOM 806 CA ILE A 59 -6.405 -2.600 -10.787 1.00 0.00 C ATOM 807 C ILE A 59 -7.684 -3.211 -11.349 1.00 0.00 C ATOM 808 O ILE A 59 -8.573 -2.497 -11.811 1.00 0.00 O ATOM 809 CB ILE A 59 -6.759 -1.319 -10.009 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.524 -0.775 -9.290 1.00 0.00 C ATOM 811 CG2 ILE A 59 -7.878 -1.596 -9.015 1.00 0.00 C ATOM 812 CD1 ILE A 59 -4.720 0.198 -10.124 1.00 0.00 C ATOM 0 H ILE A 59 -5.634 -1.488 -12.389 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.935 -3.310 -10.106 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.105 -0.566 -10.717 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.837 -0.281 -8.370 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.884 -1.609 -9.002 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.117 -0.681 -8.472 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.762 -1.943 -9.550 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.557 -2.363 -8.310 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.859 0.543 -9.551 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.377 -0.298 -11.032 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.344 1.051 -10.391 1.00 0.00 H new ATOM 824 N ASN A 60 -7.770 -4.536 -11.305 1.00 0.00 N ATOM 825 CA ASN A 60 -8.942 -5.244 -11.809 1.00 0.00 C ATOM 826 C ASN A 60 -10.083 -5.195 -10.798 1.00 0.00 C ATOM 827 O ASN A 60 -10.113 -5.968 -9.840 1.00 0.00 O ATOM 828 CB ASN A 60 -8.588 -6.698 -12.127 1.00 0.00 C ATOM 829 CG ASN A 60 -7.260 -6.826 -12.848 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.197 -6.649 -12.251 1.00 0.00 O ATOM 831 ND2 ASN A 60 -7.315 -7.134 -14.138 1.00 0.00 N ATOM 0 H ASN A 60 -7.042 -5.142 -10.926 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.269 -4.749 -12.723 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.552 -7.271 -11.201 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.375 -7.135 -12.741 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.454 -7.233 -14.676 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -8.218 -7.272 -14.591 1.00 0.00 H new ATOM 838 N THR A 61 -11.023 -4.281 -11.019 1.00 0.00 N ATOM 839 CA THR A 61 -12.167 -4.130 -10.128 1.00 0.00 C ATOM 840 C THR A 61 -13.480 -4.250 -10.894 1.00 0.00 C ATOM 841 O THR A 61 -13.839 -3.366 -11.670 1.00 0.00 O ATOM 842 CB THR A 61 -12.134 -2.776 -9.396 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.310 -2.624 -8.592 1.00 0.00 O ATOM 844 CG2 THR A 61 -12.040 -1.626 -10.388 1.00 0.00 C ATOM 0 H THR A 61 -11.014 -3.634 -11.808 1.00 0.00 H new ATOM 0 HA THR A 61 -12.104 -4.933 -9.393 1.00 0.00 H new ATOM 0 HB THR A 61 -11.252 -2.756 -8.756 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.280 -1.761 -8.129 1.00 0.00 H new ATOM 0 HG21 THR A 61 -12.018 -0.680 -9.847 1.00 0.00 H new ATOM 0 HG22 THR A 61 -11.129 -1.728 -10.978 1.00 0.00 H new ATOM 0 HG23 THR A 61 -12.905 -1.645 -11.050 1.00 0.00 H new ATOM 852 N GLY A 62 -14.193 -5.349 -10.669 1.00 0.00 N ATOM 853 CA GLY A 62 -15.459 -5.563 -11.345 1.00 0.00 C ATOM 854 C GLY A 62 -15.298 -5.708 -12.845 1.00 0.00 C ATOM 855 O GLY A 62 -14.269 -6.172 -13.339 1.00 0.00 O ATOM 0 H GLY A 62 -13.917 -6.095 -10.031 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -15.934 -6.459 -10.945 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.126 -4.727 -11.133 1.00 0.00 H new ATOM 859 N PRO A 63 -16.333 -5.306 -13.597 1.00 0.00 N ATOM 860 CA PRO A 63 -16.326 -5.385 -15.061 1.00 0.00 C ATOM 861 C PRO A 63 -15.357 -4.390 -15.690 1.00 0.00 C ATOM 862 O PRO A 63 -15.101 -4.434 -16.894 1.00 0.00 O ATOM 863 CB PRO A 63 -17.769 -5.040 -15.441 1.00 0.00 C ATOM 864 CG PRO A 63 -18.273 -4.216 -14.308 1.00 0.00 C ATOM 865 CD PRO A 63 -17.590 -4.744 -13.076 1.00 0.00 C ATOM 0 HA PRO A 63 -15.999 -6.363 -15.416 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -17.810 -4.488 -16.380 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.369 -5.940 -15.574 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -18.043 -3.161 -14.460 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.356 -4.297 -14.218 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.406 -3.953 -12.349 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -18.193 -5.502 -12.576 1.00 0.00 H new ATOM 873 N PHE A 64 -14.820 -3.494 -14.869 1.00 0.00 N ATOM 874 CA PHE A 64 -13.879 -2.488 -15.346 1.00 0.00 C ATOM 875 C PHE A 64 -12.529 -2.631 -14.649 1.00 0.00 C ATOM 876 O PHE A 64 -12.382 -3.418 -13.713 1.00 0.00 O ATOM 877 CB PHE A 64 -14.439 -1.083 -15.113 1.00 0.00 C ATOM 878 CG PHE A 64 -15.352 -0.992 -13.923 1.00 0.00 C ATOM 879 CD1 PHE A 64 -14.842 -0.734 -12.661 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.719 -1.164 -14.068 1.00 0.00 C ATOM 881 CE1 PHE A 64 -15.680 -0.651 -11.564 1.00 0.00 C ATOM 882 CE2 PHE A 64 -17.562 -1.081 -12.975 1.00 0.00 C ATOM 883 CZ PHE A 64 -17.041 -0.823 -11.722 1.00 0.00 C ATOM 0 H PHE A 64 -15.020 -3.444 -13.870 1.00 0.00 H new ATOM 0 HA PHE A 64 -13.734 -2.641 -16.415 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -13.610 -0.388 -14.979 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -14.982 -0.765 -16.003 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.779 -0.596 -12.533 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -17.131 -1.365 -15.046 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.270 -0.452 -10.585 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.626 -1.218 -13.101 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.697 -0.756 -10.867 1.00 0.00 H new ATOM 893 N VAL A 65 -11.546 -1.866 -15.112 1.00 0.00 N ATOM 894 CA VAL A 65 -10.208 -1.907 -14.534 1.00 0.00 C ATOM 895 C VAL A 65 -9.593 -0.513 -14.474 1.00 0.00 C ATOM 896 O VAL A 65 -9.695 0.263 -15.423 1.00 0.00 O ATOM 897 CB VAL A 65 -9.277 -2.833 -15.338 1.00 0.00 C ATOM 898 CG1 VAL A 65 -9.425 -2.575 -16.830 1.00 0.00 C ATOM 899 CG2 VAL A 65 -7.832 -2.648 -14.898 1.00 0.00 C ATOM 0 H VAL A 65 -11.651 -1.210 -15.886 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.312 -2.299 -13.522 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.564 -3.866 -15.142 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.759 -3.239 -17.382 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -10.456 -2.762 -17.131 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -9.166 -1.539 -17.047 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -7.188 -3.310 -15.477 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.531 -1.613 -15.063 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -7.741 -2.888 -13.839 1.00 0.00 H new ATOM 909 N MET A 66 -8.953 -0.203 -13.351 1.00 0.00 N ATOM 910 CA MET A 66 -8.319 1.097 -13.168 1.00 0.00 C ATOM 911 C MET A 66 -6.807 0.995 -13.342 1.00 0.00 C ATOM 912 O MET A 66 -6.200 -0.018 -12.994 1.00 0.00 O ATOM 913 CB MET A 66 -8.647 1.658 -11.782 1.00 0.00 C ATOM 914 CG MET A 66 -10.054 1.328 -11.311 1.00 0.00 C ATOM 915 SD MET A 66 -11.246 2.615 -11.728 1.00 0.00 S ATOM 916 CE MET A 66 -12.498 1.655 -12.576 1.00 0.00 C ATOM 0 H MET A 66 -8.860 -0.834 -12.555 1.00 0.00 H new ATOM 0 HA MET A 66 -8.710 1.773 -13.928 1.00 0.00 H new ATOM 0 HB2 MET A 66 -7.930 1.266 -11.061 1.00 0.00 H new ATOM 0 HB3 MET A 66 -8.523 2.741 -11.798 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.371 0.386 -11.758 1.00 0.00 H new ATOM 0 HG3 MET A 66 -10.046 1.181 -10.231 1.00 0.00 H new ATOM 0 HE1 MET A 66 -12.687 2.089 -13.558 1.00 0.00 H new ATOM 0 HE2 MET A 66 -12.151 0.628 -12.694 1.00 0.00 H new ATOM 0 HE3 MET A 66 -13.419 1.662 -11.993 1.00 0.00 H new ATOM 926 N ARG A 67 -6.205 2.049 -13.884 1.00 0.00 N ATOM 927 CA ARG A 67 -4.765 2.076 -14.106 1.00 0.00 C ATOM 928 C ARG A 67 -4.100 3.135 -13.232 1.00 0.00 C ATOM 929 O ARG A 67 -4.347 4.330 -13.392 1.00 0.00 O ATOM 930 CB ARG A 67 -4.459 2.350 -15.579 1.00 0.00 C ATOM 931 CG ARG A 67 -4.370 1.091 -16.427 1.00 0.00 C ATOM 932 CD ARG A 67 -5.508 0.130 -16.120 1.00 0.00 C ATOM 933 NE ARG A 67 -6.803 0.667 -16.530 1.00 0.00 N ATOM 934 CZ ARG A 67 -7.193 0.759 -17.797 1.00 0.00 C ATOM 935 NH1 ARG A 67 -6.392 0.351 -18.771 1.00 0.00 N ATOM 936 NH2 ARG A 67 -8.386 1.259 -18.090 1.00 0.00 N ATOM 0 H ARG A 67 -6.693 2.895 -14.177 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.363 1.100 -13.834 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.233 2.999 -15.988 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -3.517 2.894 -15.651 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -4.395 1.360 -17.483 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -3.416 0.596 -16.246 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.330 -0.817 -16.630 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.525 -0.082 -15.051 1.00 0.00 H new ATOM 0 HE ARG A 67 -7.443 0.989 -15.804 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -5.474 -0.035 -18.549 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.693 0.423 -19.743 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -9.005 1.573 -17.343 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -8.685 1.329 -19.063 1.00 0.00 H new ATOM 950 N SER A 68 -3.255 2.688 -12.308 1.00 0.00 N ATOM 951 CA SER A 68 -2.558 3.597 -11.406 1.00 0.00 C ATOM 952 C SER A 68 -1.084 3.222 -11.289 1.00 0.00 C ATOM 953 O SER A 68 -0.720 2.048 -11.377 1.00 0.00 O ATOM 954 CB SER A 68 -3.212 3.578 -10.023 1.00 0.00 C ATOM 955 OG SER A 68 -3.059 4.827 -9.370 1.00 0.00 O ATOM 0 H SER A 68 -3.037 1.702 -12.165 1.00 0.00 H new ATOM 0 HA SER A 68 -2.627 4.603 -11.819 1.00 0.00 H new ATOM 0 HB2 SER A 68 -4.272 3.343 -10.121 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.766 2.790 -9.417 1.00 0.00 H new ATOM 0 HG SER A 68 -3.487 4.790 -8.489 1.00 0.00 H new ATOM 961 N THR A 69 -0.237 4.227 -11.089 1.00 0.00 N ATOM 962 CA THR A 69 1.198 4.005 -10.961 1.00 0.00 C ATOM 963 C THR A 69 1.494 2.887 -9.968 1.00 0.00 C ATOM 964 O THR A 69 0.973 2.879 -8.853 1.00 0.00 O ATOM 965 CB THR A 69 1.926 5.284 -10.510 1.00 0.00 C ATOM 966 OG1 THR A 69 1.466 6.405 -11.273 1.00 0.00 O ATOM 967 CG2 THR A 69 3.432 5.136 -10.674 1.00 0.00 C ATOM 0 H THR A 69 -0.521 5.204 -11.012 1.00 0.00 H new ATOM 0 HA THR A 69 1.563 3.717 -11.947 1.00 0.00 H new ATOM 0 HB THR A 69 1.705 5.448 -9.455 1.00 0.00 H new ATOM 0 HG1 THR A 69 1.933 7.215 -10.979 1.00 0.00 H new ATOM 0 HG21 THR A 69 3.925 6.052 -10.349 1.00 0.00 H new ATOM 0 HG22 THR A 69 3.784 4.300 -10.069 1.00 0.00 H new ATOM 0 HG23 THR A 69 3.667 4.949 -11.722 1.00 0.00 H new ATOM 975 N CYS A 70 2.335 1.944 -10.379 1.00 0.00 N ATOM 976 CA CYS A 70 2.702 0.821 -9.526 1.00 0.00 C ATOM 977 C CYS A 70 3.008 1.293 -8.107 1.00 0.00 C ATOM 978 O CYS A 70 3.487 2.408 -7.903 1.00 0.00 O ATOM 979 CB CYS A 70 3.915 0.089 -10.104 1.00 0.00 C ATOM 980 SG CYS A 70 4.119 -1.614 -9.488 1.00 0.00 S ATOM 0 H CYS A 70 2.776 1.936 -11.299 1.00 0.00 H new ATOM 0 HA CYS A 70 1.856 0.135 -9.488 1.00 0.00 H new ATOM 0 HB2 CYS A 70 3.827 0.063 -11.190 1.00 0.00 H new ATOM 0 HB3 CYS A 70 4.815 0.659 -9.871 1.00 0.00 H new ATOM 0 HG CYS A 70 2.990 -2.039 -9.004 1.00 0.00 H new ATOM 985 N ARG A 71 2.728 0.435 -7.131 1.00 0.00 N ATOM 986 CA ARG A 71 2.972 0.765 -5.732 1.00 0.00 C ATOM 987 C ARG A 71 4.190 0.014 -5.201 1.00 0.00 C ATOM 988 O ARG A 71 4.906 0.510 -4.331 1.00 0.00 O ATOM 989 CB ARG A 71 1.743 0.428 -4.885 1.00 0.00 C ATOM 990 CG ARG A 71 0.459 1.061 -5.395 1.00 0.00 C ATOM 991 CD ARG A 71 -0.746 0.602 -4.590 1.00 0.00 C ATOM 992 NE ARG A 71 -0.887 1.347 -3.342 1.00 0.00 N ATOM 993 CZ ARG A 71 -1.386 2.576 -3.272 1.00 0.00 C ATOM 994 NH1 ARG A 71 -1.791 3.194 -4.372 1.00 0.00 N ATOM 995 NH2 ARG A 71 -1.482 3.188 -2.099 1.00 0.00 N ATOM 0 H ARG A 71 2.332 -0.493 -7.283 1.00 0.00 H new ATOM 0 HA ARG A 71 3.169 1.835 -5.666 1.00 0.00 H new ATOM 0 HB2 ARG A 71 1.618 -0.654 -4.856 1.00 0.00 H new ATOM 0 HB3 ARG A 71 1.918 0.756 -3.860 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.541 2.147 -5.342 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.317 0.803 -6.444 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.649 0.723 -5.188 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.650 -0.461 -4.369 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.586 0.899 -2.477 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -1.720 2.726 -5.275 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -2.174 4.138 -4.315 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.173 2.715 -1.250 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.865 4.132 -2.046 1.00 0.00 H new ATOM 1009 N ARG A 72 4.418 -1.183 -5.731 1.00 0.00 N ATOM 1010 CA ARG A 72 5.548 -2.002 -5.310 1.00 0.00 C ATOM 1011 C ARG A 72 6.871 -1.336 -5.680 1.00 0.00 C ATOM 1012 O ARG A 72 7.721 -1.100 -4.821 1.00 0.00 O ATOM 1013 CB ARG A 72 5.467 -3.389 -5.950 1.00 0.00 C ATOM 1014 CG ARG A 72 4.230 -4.174 -5.546 1.00 0.00 C ATOM 1015 CD ARG A 72 4.205 -4.444 -4.050 1.00 0.00 C ATOM 1016 NE ARG A 72 3.769 -3.275 -3.290 1.00 0.00 N ATOM 1017 CZ ARG A 72 3.712 -3.241 -1.963 1.00 0.00 C ATOM 1018 NH1 ARG A 72 4.062 -4.305 -1.253 1.00 0.00 N ATOM 1019 NH2 ARG A 72 3.306 -2.140 -1.344 1.00 0.00 N ATOM 0 H ARG A 72 3.835 -1.607 -6.453 1.00 0.00 H new ATOM 0 HA ARG A 72 5.504 -2.106 -4.226 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.480 -3.281 -7.035 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.355 -3.959 -5.676 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.336 -3.619 -5.832 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.205 -5.119 -6.088 1.00 0.00 H new ATOM 0 HD2 ARG A 72 3.537 -5.280 -3.844 1.00 0.00 H new ATOM 0 HD3 ARG A 72 5.200 -4.741 -3.719 1.00 0.00 H new ATOM 0 HE ARG A 72 3.493 -2.440 -3.806 1.00 0.00 H new ATOM 0 HH11 ARG A 72 4.376 -5.153 -1.726 1.00 0.00 H new ATOM 0 HH12 ARG A 72 4.017 -4.276 -0.234 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.037 -1.319 -1.887 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.262 -2.114 -0.325 1.00 0.00 H new ATOM 1033 N CYS A 73 7.037 -1.037 -6.964 1.00 0.00 N ATOM 1034 CA CYS A 73 8.255 -0.400 -7.449 1.00 0.00 C ATOM 1035 C CYS A 73 8.136 1.120 -7.386 1.00 0.00 C ATOM 1036 O CYS A 73 9.092 1.814 -7.042 1.00 0.00 O ATOM 1037 CB CYS A 73 8.549 -0.840 -8.885 1.00 0.00 C ATOM 1038 SG CYS A 73 7.225 -0.440 -10.071 1.00 0.00 S ATOM 0 H CYS A 73 6.343 -1.226 -7.687 1.00 0.00 H new ATOM 0 HA CYS A 73 9.078 -0.710 -6.805 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.474 -0.368 -9.216 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.719 -1.917 -8.896 1.00 0.00 H new ATOM 0 HG CYS A 73 6.155 -1.114 -9.770 1.00 0.00 H new ATOM 1043 N GLY A 74 6.955 1.630 -7.720 1.00 0.00 N ATOM 1044 CA GLY A 74 6.732 3.064 -7.695 1.00 0.00 C ATOM 1045 C GLY A 74 6.900 3.701 -9.060 1.00 0.00 C ATOM 1046 O GLY A 74 7.314 4.855 -9.167 1.00 0.00 O ATOM 0 H GLY A 74 6.148 1.076 -8.008 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.727 3.266 -7.325 1.00 0.00 H new ATOM 0 HA3 GLY A 74 7.428 3.525 -6.994 1.00 0.00 H new ATOM 1050 N GLY A 75 6.580 2.947 -10.107 1.00 0.00 N ATOM 1051 CA GLY A 75 6.706 3.462 -11.458 1.00 0.00 C ATOM 1052 C GLY A 75 8.139 3.448 -11.952 1.00 0.00 C ATOM 1053 O GLY A 75 8.595 4.401 -12.584 1.00 0.00 O ATOM 0 H GLY A 75 6.236 1.989 -10.044 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.087 2.867 -12.130 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.323 4.482 -11.492 1.00 0.00 H new ATOM 1057 N ARG A 76 8.853 2.364 -11.662 1.00 0.00 N ATOM 1058 CA ARG A 76 10.243 2.231 -12.079 1.00 0.00 C ATOM 1059 C ARG A 76 10.452 0.946 -12.874 1.00 0.00 C ATOM 1060 O ARG A 76 11.221 0.916 -13.834 1.00 0.00 O ATOM 1061 CB ARG A 76 11.167 2.245 -10.859 1.00 0.00 C ATOM 1062 CG ARG A 76 12.599 1.845 -11.175 1.00 0.00 C ATOM 1063 CD ARG A 76 13.467 3.060 -11.460 1.00 0.00 C ATOM 1064 NE ARG A 76 13.428 3.443 -12.868 1.00 0.00 N ATOM 1065 CZ ARG A 76 12.594 4.353 -13.360 1.00 0.00 C ATOM 1066 NH1 ARG A 76 11.735 4.970 -12.561 1.00 0.00 N ATOM 1067 NH2 ARG A 76 12.619 4.647 -14.654 1.00 0.00 N ATOM 0 H ARG A 76 8.491 1.566 -11.140 1.00 0.00 H new ATOM 0 HA ARG A 76 10.486 3.078 -12.721 1.00 0.00 H new ATOM 0 HB2 ARG A 76 11.165 3.244 -10.424 1.00 0.00 H new ATOM 0 HB3 ARG A 76 10.768 1.568 -10.104 1.00 0.00 H new ATOM 0 HG2 ARG A 76 13.016 1.288 -10.336 1.00 0.00 H new ATOM 0 HG3 ARG A 76 12.610 1.178 -12.037 1.00 0.00 H new ATOM 0 HD2 ARG A 76 13.131 3.897 -10.847 1.00 0.00 H new ATOM 0 HD3 ARG A 76 14.496 2.846 -11.171 1.00 0.00 H new ATOM 0 HE ARG A 76 14.077 2.987 -13.510 1.00 0.00 H new ATOM 0 HH11 ARG A 76 11.713 4.747 -11.566 1.00 0.00 H new ATOM 0 HH12 ARG A 76 11.096 5.668 -12.941 1.00 0.00 H new ATOM 0 HH21 ARG A 76 13.279 4.174 -15.272 1.00 0.00 H new ATOM 0 HH22 ARG A 76 11.978 5.346 -15.031 1.00 0.00 H new ATOM 1081 N GLY A 77 9.763 -0.115 -12.466 1.00 0.00 N ATOM 1082 CA GLY A 77 9.887 -1.388 -13.151 1.00 0.00 C ATOM 1083 C GLY A 77 10.512 -2.458 -12.277 1.00 0.00 C ATOM 1084 O GLY A 77 10.392 -3.649 -12.561 1.00 0.00 O ATOM 0 H GLY A 77 9.121 -0.116 -11.673 1.00 0.00 H new ATOM 0 HA2 GLY A 77 8.901 -1.719 -13.477 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.492 -1.257 -14.048 1.00 0.00 H new ATOM 1088 N SER A 78 11.184 -2.032 -11.212 1.00 0.00 N ATOM 1089 CA SER A 78 11.836 -2.961 -10.297 1.00 0.00 C ATOM 1090 C SER A 78 11.820 -2.420 -8.871 1.00 0.00 C ATOM 1091 O SER A 78 11.595 -1.230 -8.649 1.00 0.00 O ATOM 1092 CB SER A 78 13.277 -3.221 -10.741 1.00 0.00 C ATOM 1093 OG SER A 78 13.313 -3.881 -11.994 1.00 0.00 O ATOM 0 H SER A 78 11.291 -1.049 -10.962 1.00 0.00 H new ATOM 0 HA SER A 78 11.283 -3.900 -10.317 1.00 0.00 H new ATOM 0 HB2 SER A 78 13.816 -2.276 -10.809 1.00 0.00 H new ATOM 0 HB3 SER A 78 13.788 -3.827 -9.993 1.00 0.00 H new ATOM 0 HG SER A 78 14.245 -4.034 -12.256 1.00 0.00 H new ATOM 1099 N ILE A 79 12.062 -3.303 -7.908 1.00 0.00 N ATOM 1100 CA ILE A 79 12.077 -2.915 -6.503 1.00 0.00 C ATOM 1101 C ILE A 79 13.494 -2.601 -6.035 1.00 0.00 C ATOM 1102 O ILE A 79 14.369 -3.467 -6.048 1.00 0.00 O ATOM 1103 CB ILE A 79 11.485 -4.019 -5.607 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.046 -4.327 -6.024 1.00 0.00 C ATOM 1105 CG2 ILE A 79 11.542 -3.602 -4.145 1.00 0.00 C ATOM 1106 CD1 ILE A 79 9.937 -5.433 -7.049 1.00 0.00 C ATOM 0 H ILE A 79 12.250 -4.291 -8.075 1.00 0.00 H new ATOM 0 HA ILE A 79 11.461 -2.020 -6.416 1.00 0.00 H new ATOM 0 HB ILE A 79 12.080 -4.924 -5.729 1.00 0.00 H new ATOM 0 HG12 ILE A 79 9.472 -4.604 -5.140 1.00 0.00 H new ATOM 0 HG13 ILE A 79 9.592 -3.422 -6.428 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.120 -4.393 -3.524 1.00 0.00 H new ATOM 0 HG22 ILE A 79 12.579 -3.428 -3.856 1.00 0.00 H new ATOM 0 HG23 ILE A 79 10.968 -2.686 -4.005 1.00 0.00 H new ATOM 0 HD11 ILE A 79 8.888 -5.597 -7.297 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.483 -5.150 -7.949 1.00 0.00 H new ATOM 0 HD13 ILE A 79 10.361 -6.350 -6.641 1.00 0.00 H new ATOM 1118 N ILE A 80 13.712 -1.358 -5.619 1.00 0.00 N ATOM 1119 CA ILE A 80 15.022 -0.931 -5.143 1.00 0.00 C ATOM 1120 C ILE A 80 15.198 -1.245 -3.662 1.00 0.00 C ATOM 1121 O ILE A 80 14.679 -0.534 -2.800 1.00 0.00 O ATOM 1122 CB ILE A 80 15.238 0.578 -5.366 1.00 0.00 C ATOM 1123 CG1 ILE A 80 15.125 0.917 -6.854 1.00 0.00 C ATOM 1124 CG2 ILE A 80 16.592 1.005 -4.821 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.170 2.402 -7.140 1.00 0.00 C ATOM 0 H ILE A 80 12.999 -0.629 -5.602 1.00 0.00 H new ATOM 0 HA ILE A 80 15.763 -1.485 -5.720 1.00 0.00 H new ATOM 0 HB ILE A 80 14.463 1.125 -4.828 1.00 0.00 H new ATOM 0 HG12 ILE A 80 15.936 0.427 -7.393 1.00 0.00 H new ATOM 0 HG13 ILE A 80 14.192 0.509 -7.242 1.00 0.00 H new ATOM 0 HG21 ILE A 80 16.730 2.074 -4.986 1.00 0.00 H new ATOM 0 HG22 ILE A 80 16.637 0.794 -3.753 1.00 0.00 H new ATOM 0 HG23 ILE A 80 17.381 0.454 -5.333 1.00 0.00 H new ATOM 0 HD11 ILE A 80 15.085 2.568 -8.214 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.343 2.896 -6.629 1.00 0.00 H new ATOM 0 HD13 ILE A 80 16.114 2.813 -6.783 1.00 0.00 H new ATOM 1137 N ILE A 81 15.935 -2.312 -3.372 1.00 0.00 N ATOM 1138 CA ILE A 81 16.183 -2.718 -1.994 1.00 0.00 C ATOM 1139 C ILE A 81 16.763 -1.568 -1.178 1.00 0.00 C ATOM 1140 O ILE A 81 16.427 -1.393 -0.007 1.00 0.00 O ATOM 1141 CB ILE A 81 17.145 -3.918 -1.925 1.00 0.00 C ATOM 1142 CG1 ILE A 81 16.578 -5.100 -2.714 1.00 0.00 C ATOM 1143 CG2 ILE A 81 17.397 -4.312 -0.477 1.00 0.00 C ATOM 1144 CD1 ILE A 81 17.092 -5.181 -4.134 1.00 0.00 C ATOM 0 H ILE A 81 16.371 -2.911 -4.073 1.00 0.00 H new ATOM 0 HA ILE A 81 15.221 -3.010 -1.573 1.00 0.00 H new ATOM 0 HB ILE A 81 18.096 -3.629 -2.373 1.00 0.00 H new ATOM 0 HG12 ILE A 81 16.825 -6.025 -2.194 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.491 -5.025 -2.733 1.00 0.00 H new ATOM 0 HG21 ILE A 81 18.079 -5.162 -0.445 1.00 0.00 H new ATOM 0 HG22 ILE A 81 17.839 -3.471 0.057 1.00 0.00 H new ATOM 0 HG23 ILE A 81 16.453 -4.586 -0.005 1.00 0.00 H new ATOM 0 HD11 ILE A 81 16.648 -6.042 -4.633 1.00 0.00 H new ATOM 0 HD12 ILE A 81 16.822 -4.272 -4.671 1.00 0.00 H new ATOM 0 HD13 ILE A 81 18.177 -5.287 -4.123 1.00 0.00 H new ATOM 1156 N SER A 82 17.634 -0.784 -1.805 1.00 0.00 N ATOM 1157 CA SER A 82 18.263 0.349 -1.137 1.00 0.00 C ATOM 1158 C SER A 82 18.256 1.582 -2.036 1.00 0.00 C ATOM 1159 O SER A 82 19.010 1.680 -3.004 1.00 0.00 O ATOM 1160 CB SER A 82 19.699 0.001 -0.739 1.00 0.00 C ATOM 1161 OG SER A 82 19.749 -0.541 0.569 1.00 0.00 O ATOM 0 H SER A 82 17.920 -0.913 -2.775 1.00 0.00 H new ATOM 0 HA SER A 82 17.689 0.573 -0.238 1.00 0.00 H new ATOM 0 HB2 SER A 82 20.113 -0.715 -1.449 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.320 0.895 -0.789 1.00 0.00 H new ATOM 0 HG SER A 82 20.677 -0.756 0.799 1.00 0.00 H new ATOM 1167 N PRO A 83 17.384 2.547 -1.708 1.00 0.00 N ATOM 1168 CA PRO A 83 17.258 3.792 -2.472 1.00 0.00 C ATOM 1169 C PRO A 83 18.473 4.699 -2.308 1.00 0.00 C ATOM 1170 O PRO A 83 19.181 4.629 -1.304 1.00 0.00 O ATOM 1171 CB PRO A 83 16.014 4.451 -1.871 1.00 0.00 C ATOM 1172 CG PRO A 83 15.923 3.902 -0.489 1.00 0.00 C ATOM 1173 CD PRO A 83 16.455 2.498 -0.566 1.00 0.00 C ATOM 0 HA PRO A 83 17.185 3.607 -3.544 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.108 5.537 -1.860 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.122 4.214 -2.450 1.00 0.00 H new ATOM 0 HG2 PRO A 83 16.506 4.503 0.209 1.00 0.00 H new ATOM 0 HG3 PRO A 83 14.893 3.910 -0.133 1.00 0.00 H new ATOM 0 HD2 PRO A 83 16.964 2.210 0.354 1.00 0.00 H new ATOM 0 HD3 PRO A 83 15.656 1.774 -0.728 1.00 0.00 H new ATOM 1181 N CYS A 84 18.708 5.549 -3.301 1.00 0.00 N ATOM 1182 CA CYS A 84 19.838 6.471 -3.268 1.00 0.00 C ATOM 1183 C CYS A 84 19.901 7.205 -1.932 1.00 0.00 C ATOM 1184 O CYS A 84 18.919 7.258 -1.193 1.00 0.00 O ATOM 1185 CB CYS A 84 19.733 7.480 -4.413 1.00 0.00 C ATOM 1186 SG CYS A 84 21.292 8.347 -4.785 1.00 0.00 S ATOM 0 H CYS A 84 18.131 5.619 -4.139 1.00 0.00 H new ATOM 0 HA CYS A 84 20.753 5.891 -3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.395 6.961 -5.310 1.00 0.00 H new ATOM 0 HB3 CYS A 84 18.970 8.217 -4.164 1.00 0.00 H new ATOM 0 HG CYS A 84 21.296 8.717 -6.031 1.00 0.00 H new ATOM 1191 N VAL A 85 21.066 7.771 -1.629 1.00 0.00 N ATOM 1192 CA VAL A 85 21.258 8.504 -0.384 1.00 0.00 C ATOM 1193 C VAL A 85 21.404 9.999 -0.643 1.00 0.00 C ATOM 1194 O VAL A 85 21.461 10.799 0.291 1.00 0.00 O ATOM 1195 CB VAL A 85 22.501 8.002 0.376 1.00 0.00 C ATOM 1196 CG1 VAL A 85 22.326 6.547 0.784 1.00 0.00 C ATOM 1197 CG2 VAL A 85 23.751 8.180 -0.472 1.00 0.00 C ATOM 0 H VAL A 85 21.890 7.735 -2.229 1.00 0.00 H new ATOM 0 HA VAL A 85 20.372 8.329 0.226 1.00 0.00 H new ATOM 0 HB VAL A 85 22.617 8.597 1.282 1.00 0.00 H new ATOM 0 HG11 VAL A 85 23.214 6.210 1.319 1.00 0.00 H new ATOM 0 HG12 VAL A 85 21.454 6.453 1.431 1.00 0.00 H new ATOM 0 HG13 VAL A 85 22.185 5.934 -0.106 1.00 0.00 H new ATOM 0 HG21 VAL A 85 24.619 7.820 0.080 1.00 0.00 H new ATOM 0 HG22 VAL A 85 23.648 7.612 -1.396 1.00 0.00 H new ATOM 0 HG23 VAL A 85 23.883 9.236 -0.708 1.00 0.00 H new ATOM 1207 N VAL A 86 21.463 10.370 -1.918 1.00 0.00 N ATOM 1208 CA VAL A 86 21.600 11.770 -2.301 1.00 0.00 C ATOM 1209 C VAL A 86 20.267 12.346 -2.765 1.00 0.00 C ATOM 1210 O VAL A 86 19.823 13.386 -2.277 1.00 0.00 O ATOM 1211 CB VAL A 86 22.641 11.946 -3.422 1.00 0.00 C ATOM 1212 CG1 VAL A 86 22.230 13.070 -4.361 1.00 0.00 C ATOM 1213 CG2 VAL A 86 24.019 12.209 -2.833 1.00 0.00 C ATOM 0 H VAL A 86 21.418 9.720 -2.703 1.00 0.00 H new ATOM 0 HA VAL A 86 21.936 12.309 -1.415 1.00 0.00 H new ATOM 0 HB VAL A 86 22.688 11.022 -3.999 1.00 0.00 H new ATOM 0 HG11 VAL A 86 22.978 13.180 -5.147 1.00 0.00 H new ATOM 0 HG12 VAL A 86 21.265 12.835 -4.809 1.00 0.00 H new ATOM 0 HG13 VAL A 86 22.153 14.002 -3.801 1.00 0.00 H new ATOM 0 HG21 VAL A 86 24.742 12.331 -3.639 1.00 0.00 H new ATOM 0 HG22 VAL A 86 23.990 13.117 -2.231 1.00 0.00 H new ATOM 0 HG23 VAL A 86 24.313 11.367 -2.206 1.00 0.00 H new ATOM 1223 N CYS A 87 19.632 11.664 -3.711 1.00 0.00 N ATOM 1224 CA CYS A 87 18.348 12.106 -4.243 1.00 0.00 C ATOM 1225 C CYS A 87 17.200 11.316 -3.622 1.00 0.00 C ATOM 1226 O CYS A 87 16.030 11.637 -3.826 1.00 0.00 O ATOM 1227 CB CYS A 87 18.323 11.952 -5.765 1.00 0.00 C ATOM 1228 SG CYS A 87 18.375 10.224 -6.339 1.00 0.00 S ATOM 0 H CYS A 87 19.986 10.802 -4.126 1.00 0.00 H new ATOM 0 HA CYS A 87 18.221 13.158 -3.988 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.421 12.425 -6.152 1.00 0.00 H new ATOM 0 HB3 CYS A 87 19.172 12.490 -6.188 1.00 0.00 H new ATOM 0 HG CYS A 87 19.225 10.117 -7.316 1.00 0.00 H new ATOM 1233 N ARG A 88 17.545 10.281 -2.862 1.00 0.00 N ATOM 1234 CA ARG A 88 16.544 9.444 -2.212 1.00 0.00 C ATOM 1235 C ARG A 88 15.507 8.955 -3.218 1.00 0.00 C ATOM 1236 O ARG A 88 14.311 8.925 -2.929 1.00 0.00 O ATOM 1237 CB ARG A 88 15.853 10.219 -1.088 1.00 0.00 C ATOM 1238 CG ARG A 88 16.820 10.918 -0.146 1.00 0.00 C ATOM 1239 CD ARG A 88 17.929 9.982 0.309 1.00 0.00 C ATOM 1240 NE ARG A 88 18.405 10.310 1.651 1.00 0.00 N ATOM 1241 CZ ARG A 88 17.704 10.080 2.755 1.00 0.00 C ATOM 1242 NH1 ARG A 88 16.502 9.525 2.679 1.00 0.00 N ATOM 1243 NH2 ARG A 88 18.204 10.406 3.940 1.00 0.00 N ATOM 0 H ARG A 88 18.510 10.003 -2.682 1.00 0.00 H new ATOM 0 HA ARG A 88 17.051 8.577 -1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 88 15.186 10.961 -1.527 1.00 0.00 H new ATOM 0 HB3 ARG A 88 15.232 9.532 -0.513 1.00 0.00 H new ATOM 0 HG2 ARG A 88 17.255 11.783 -0.646 1.00 0.00 H new ATOM 0 HG3 ARG A 88 16.278 11.291 0.723 1.00 0.00 H new ATOM 0 HD2 ARG A 88 17.565 8.955 0.294 1.00 0.00 H new ATOM 0 HD3 ARG A 88 18.760 10.036 -0.394 1.00 0.00 H new ATOM 0 HE ARG A 88 19.326 10.739 1.745 1.00 0.00 H new ATOM 0 HH11 ARG A 88 16.113 9.273 1.770 1.00 0.00 H new ATOM 0 HH12 ARG A 88 15.966 9.350 3.529 1.00 0.00 H new ATOM 0 HH21 ARG A 88 19.128 10.834 4.004 1.00 0.00 H new ATOM 0 HH22 ARG A 88 17.665 10.229 4.787 1.00 0.00 H new ATOM 1257 N GLY A 89 15.974 8.571 -4.403 1.00 0.00 N ATOM 1258 CA GLY A 89 15.074 8.089 -5.434 1.00 0.00 C ATOM 1259 C GLY A 89 14.245 9.201 -6.046 1.00 0.00 C ATOM 1260 O GLY A 89 13.062 9.017 -6.331 1.00 0.00 O ATOM 0 H GLY A 89 16.959 8.585 -4.667 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.653 7.598 -6.217 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.410 7.336 -5.009 1.00 0.00 H new ATOM 1264 N ALA A 90 14.867 10.358 -6.248 1.00 0.00 N ATOM 1265 CA ALA A 90 14.178 11.503 -6.830 1.00 0.00 C ATOM 1266 C ALA A 90 14.534 11.667 -8.304 1.00 0.00 C ATOM 1267 O ALA A 90 13.721 12.131 -9.101 1.00 0.00 O ATOM 1268 CB ALA A 90 14.517 12.771 -6.059 1.00 0.00 C ATOM 0 H ALA A 90 15.846 10.527 -6.017 1.00 0.00 H new ATOM 0 HA ALA A 90 13.105 11.324 -6.760 1.00 0.00 H new ATOM 0 HB1 ALA A 90 13.996 13.618 -6.505 1.00 0.00 H new ATOM 0 HB2 ALA A 90 14.206 12.659 -5.020 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.592 12.945 -6.099 1.00 0.00 H new ATOM 1274 N GLY A 91 15.757 11.283 -8.659 1.00 0.00 N ATOM 1275 CA GLY A 91 16.199 11.396 -10.036 1.00 0.00 C ATOM 1276 C GLY A 91 17.043 12.633 -10.275 1.00 0.00 C ATOM 1277 O GLY A 91 17.682 12.763 -11.318 1.00 0.00 O ATOM 0 H GLY A 91 16.449 10.896 -8.017 1.00 0.00 H new ATOM 0 HA2 GLY A 91 16.775 10.510 -10.303 1.00 0.00 H new ATOM 0 HA3 GLY A 91 15.329 11.421 -10.693 1.00 0.00 H new ATOM 1281 N GLN A 92 17.043 13.543 -9.306 1.00 0.00 N ATOM 1282 CA GLN A 92 17.812 14.776 -9.418 1.00 0.00 C ATOM 1283 C GLN A 92 18.394 15.179 -8.066 1.00 0.00 C ATOM 1284 O GLN A 92 17.885 14.784 -7.018 1.00 0.00 O ATOM 1285 CB GLN A 92 16.934 15.903 -9.964 1.00 0.00 C ATOM 1286 CG GLN A 92 16.755 15.857 -11.473 1.00 0.00 C ATOM 1287 CD GLN A 92 15.753 14.807 -11.911 1.00 0.00 C ATOM 1288 OE1 GLN A 92 16.077 13.909 -12.689 1.00 0.00 O ATOM 1289 NE2 GLN A 92 14.527 14.915 -11.412 1.00 0.00 N ATOM 0 H GLN A 92 16.519 13.449 -8.436 1.00 0.00 H new ATOM 0 HA GLN A 92 18.635 14.599 -10.110 1.00 0.00 H new ATOM 0 HB2 GLN A 92 15.955 15.852 -9.488 1.00 0.00 H new ATOM 0 HB3 GLN A 92 17.373 16.861 -9.687 1.00 0.00 H new ATOM 0 HG2 GLN A 92 16.428 16.835 -11.826 1.00 0.00 H new ATOM 0 HG3 GLN A 92 17.717 15.654 -11.943 1.00 0.00 H new ATOM 0 HE21 GLN A 92 14.303 15.675 -10.770 1.00 0.00 H new ATOM 0 HE22 GLN A 92 13.810 14.237 -11.670 1.00 0.00 H new ATOM 1298 N ALA A 93 19.463 15.968 -8.099 1.00 0.00 N ATOM 1299 CA ALA A 93 20.113 16.425 -6.877 1.00 0.00 C ATOM 1300 C ALA A 93 20.832 17.751 -7.102 1.00 0.00 C ATOM 1301 O ALA A 93 21.001 18.193 -8.238 1.00 0.00 O ATOM 1302 CB ALA A 93 21.087 15.372 -6.371 1.00 0.00 C ATOM 0 H ALA A 93 19.897 16.304 -8.959 1.00 0.00 H new ATOM 0 HA ALA A 93 19.343 16.583 -6.122 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.565 15.727 -5.458 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.548 14.448 -6.163 1.00 0.00 H new ATOM 0 HB3 ALA A 93 21.847 15.185 -7.129 1.00 0.00 H new ATOM 1308 N LYS A 94 21.254 18.382 -6.011 1.00 0.00 N ATOM 1309 CA LYS A 94 21.957 19.657 -6.087 1.00 0.00 C ATOM 1310 C LYS A 94 23.328 19.485 -6.732 1.00 0.00 C ATOM 1311 O LYS A 94 24.181 18.765 -6.214 1.00 0.00 O ATOM 1312 CB LYS A 94 22.110 20.263 -4.690 1.00 0.00 C ATOM 1313 CG LYS A 94 20.788 20.497 -3.980 1.00 0.00 C ATOM 1314 CD LYS A 94 20.951 20.457 -2.470 1.00 0.00 C ATOM 1315 CE LYS A 94 21.445 21.789 -1.927 1.00 0.00 C ATOM 1316 NZ LYS A 94 21.419 21.825 -0.439 1.00 0.00 N ATOM 0 H LYS A 94 21.121 18.030 -5.063 1.00 0.00 H new ATOM 0 HA LYS A 94 21.367 20.332 -6.706 1.00 0.00 H new ATOM 0 HB2 LYS A 94 22.727 19.602 -4.082 1.00 0.00 H new ATOM 0 HB3 LYS A 94 22.642 21.211 -4.771 1.00 0.00 H new ATOM 0 HG2 LYS A 94 20.380 21.463 -4.277 1.00 0.00 H new ATOM 0 HG3 LYS A 94 20.069 19.739 -4.289 1.00 0.00 H new ATOM 0 HD2 LYS A 94 19.997 20.205 -2.007 1.00 0.00 H new ATOM 0 HD3 LYS A 94 21.654 19.669 -2.200 1.00 0.00 H new ATOM 0 HE2 LYS A 94 22.461 21.969 -2.277 1.00 0.00 H new ATOM 0 HE3 LYS A 94 20.825 22.594 -2.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 21.763 22.749 -0.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 20.445 21.678 -0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 22.031 21.073 -0.063 1.00 0.00 H new