USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=24 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 -122:sc= -0.949 USER MOD Set 1.2: A 51 CYS SG : rot -127:sc= 1.2 USER MOD Set 1.3: A 70 CYS SG : rot 130:sc= 0.199 USER MOD Set 1.4: A 73 CYS SG : rot -73:sc= 2.08 USER MOD Set 2.1: A 31 CYS SG : rot 142:sc= -0.0471 USER MOD Set 2.2: A 34 CYS SG : rot -59:sc= 2.24 USER MOD Set 2.3: A 84 CYS SG : rot 154:sc= 0.307 USER MOD Set 2.4: A 87 CYS SG : rot -132:sc= 1.15 USER MOD Single : A 28 MET CE :methyl 158:sc= -0.0543 (180deg=-0.586) 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 X(o=0,f=-0.16) USER MOD Single : A 43 THR OG1 : rot -51:sc= -0.285 USER MOD Single : A 44 LYS NZ :NH3+ -162:sc= -0.0544 (180deg=-0.346) USER MOD Single : A 46 GLN : amide:sc= -0.598 K(o=-0.6,f=-7.4!) USER MOD Single : A 47 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl 147:sc= -4.41! (180deg=-6.04!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc=-0.00767 K(o=-0.0077,f=-0.58) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -139:sc= -0.198 (180deg=-0.81) USER MOD Single : A 68 SER OG : rot 180:sc= 0 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 :FLIP amide:sc= -0.574 F(o=-1.7!,f=-0.57) USER MOD Single : A 94 LYS NZ :NH3+ -157:sc= -0.072 (180deg=-0.418) USER MOD ----------------------------------------------------------------- ATOM 381 N MET A 28 19.616 22.592 -9.393 1.00 0.00 N ATOM 382 CA MET A 28 18.837 21.363 -9.487 1.00 0.00 C ATOM 383 C MET A 28 19.142 20.624 -10.786 1.00 0.00 C ATOM 384 O MET A 28 18.791 21.086 -11.871 1.00 0.00 O ATOM 385 CB MET A 28 17.341 21.674 -9.403 1.00 0.00 C ATOM 386 CG MET A 28 16.914 22.247 -8.061 1.00 0.00 C ATOM 387 SD MET A 28 16.347 20.979 -6.912 1.00 0.00 S ATOM 388 CE MET A 28 17.851 20.654 -5.996 1.00 0.00 C ATOM 0 HA MET A 28 19.115 20.722 -8.651 1.00 0.00 H new ATOM 0 HB2 MET A 28 17.080 22.381 -10.190 1.00 0.00 H new ATOM 0 HB3 MET A 28 16.777 20.761 -9.595 1.00 0.00 H new ATOM 0 HG2 MET A 28 17.752 22.785 -7.617 1.00 0.00 H new ATOM 0 HG3 MET A 28 16.116 22.973 -8.218 1.00 0.00 H new ATOM 0 HE1 MET A 28 17.601 20.212 -5.032 1.00 0.00 H new ATOM 0 HE2 MET A 28 18.479 19.964 -6.560 1.00 0.00 H new ATOM 0 HE3 MET A 28 18.390 21.588 -5.838 1.00 0.00 H new ATOM 398 N ASP A 29 19.797 19.474 -10.667 1.00 0.00 N ATOM 399 CA ASP A 29 20.149 18.671 -11.832 1.00 0.00 C ATOM 400 C ASP A 29 19.944 17.186 -11.550 1.00 0.00 C ATOM 401 O ASP A 29 19.447 16.806 -10.489 1.00 0.00 O ATOM 402 CB ASP A 29 21.600 18.930 -12.238 1.00 0.00 C ATOM 403 CG ASP A 29 21.835 18.712 -13.720 1.00 0.00 C ATOM 404 OD1 ASP A 29 20.859 18.800 -14.495 1.00 0.00 O ATOM 405 OD2 ASP A 29 22.995 18.455 -14.105 1.00 0.00 O ATOM 0 H ASP A 29 20.095 19.077 -9.776 1.00 0.00 H new ATOM 0 HA ASP A 29 19.494 18.961 -12.653 1.00 0.00 H new ATOM 0 HB2 ASP A 29 21.870 19.953 -11.977 1.00 0.00 H new ATOM 0 HB3 ASP A 29 22.256 18.272 -11.668 1.00 0.00 H new ATOM 410 N THR A 30 20.330 16.348 -12.508 1.00 0.00 N ATOM 411 CA THR A 30 20.187 14.905 -12.364 1.00 0.00 C ATOM 412 C THR A 30 21.256 14.336 -11.438 1.00 0.00 C ATOM 413 O THR A 30 22.450 14.558 -11.642 1.00 0.00 O ATOM 414 CB THR A 30 20.273 14.193 -13.727 1.00 0.00 C ATOM 415 OG1 THR A 30 19.409 14.836 -14.671 1.00 0.00 O ATOM 416 CG2 THR A 30 19.889 12.726 -13.597 1.00 0.00 C ATOM 0 H THR A 30 20.744 16.645 -13.392 1.00 0.00 H new ATOM 0 HA THR A 30 19.203 14.727 -11.931 1.00 0.00 H new ATOM 0 HB THR A 30 21.303 14.252 -14.079 1.00 0.00 H new ATOM 0 HG1 THR A 30 19.471 14.378 -15.535 1.00 0.00 H new ATOM 0 HG21 THR A 30 19.957 12.244 -14.572 1.00 0.00 H new ATOM 0 HG22 THR A 30 20.567 12.233 -12.900 1.00 0.00 H new ATOM 0 HG23 THR A 30 18.867 12.649 -13.225 1.00 0.00 H new ATOM 424 N CYS A 31 20.821 13.601 -10.420 1.00 0.00 N ATOM 425 CA CYS A 31 21.741 12.999 -9.462 1.00 0.00 C ATOM 426 C CYS A 31 22.948 12.395 -10.173 1.00 0.00 C ATOM 427 O CYS A 31 22.937 12.213 -11.390 1.00 0.00 O ATOM 428 CB CYS A 31 21.026 11.923 -8.643 1.00 0.00 C ATOM 429 SG CYS A 31 21.982 11.315 -7.217 1.00 0.00 S ATOM 0 H CYS A 31 19.836 13.408 -10.237 1.00 0.00 H new ATOM 0 HA CYS A 31 22.092 13.783 -8.791 1.00 0.00 H new ATOM 0 HB2 CYS A 31 20.077 12.324 -8.286 1.00 0.00 H new ATOM 0 HB3 CYS A 31 20.792 11.081 -9.295 1.00 0.00 H new ATOM 0 HG CYS A 31 21.181 11.107 -6.214 1.00 0.00 H new ATOM 434 N GLU A 32 23.988 12.086 -9.404 1.00 0.00 N ATOM 435 CA GLU A 32 25.203 11.503 -9.961 1.00 0.00 C ATOM 436 C GLU A 32 25.491 10.143 -9.332 1.00 0.00 C ATOM 437 O GLU A 32 26.020 9.244 -9.986 1.00 0.00 O ATOM 438 CB GLU A 32 26.392 12.441 -9.742 1.00 0.00 C ATOM 439 CG GLU A 32 26.274 13.291 -8.488 1.00 0.00 C ATOM 440 CD GLU A 32 26.713 12.552 -7.239 1.00 0.00 C ATOM 441 OE1 GLU A 32 27.314 11.465 -7.372 1.00 0.00 O ATOM 442 OE2 GLU A 32 26.456 13.061 -6.127 1.00 0.00 O ATOM 0 H GLU A 32 24.013 12.230 -8.394 1.00 0.00 H new ATOM 0 HA GLU A 32 25.052 11.364 -11.031 1.00 0.00 H new ATOM 0 HB2 GLU A 32 27.305 11.849 -9.685 1.00 0.00 H new ATOM 0 HB3 GLU A 32 26.491 13.097 -10.607 1.00 0.00 H new ATOM 0 HG2 GLU A 32 26.879 14.190 -8.605 1.00 0.00 H new ATOM 0 HG3 GLU A 32 25.240 13.615 -8.369 1.00 0.00 H new ATOM 449 N ARG A 33 25.139 10.000 -8.058 1.00 0.00 N ATOM 450 CA ARG A 33 25.361 8.751 -7.340 1.00 0.00 C ATOM 451 C ARG A 33 24.492 7.634 -7.909 1.00 0.00 C ATOM 452 O ARG A 33 24.930 6.488 -8.023 1.00 0.00 O ATOM 453 CB ARG A 33 25.063 8.934 -5.850 1.00 0.00 C ATOM 454 CG ARG A 33 25.824 7.972 -4.954 1.00 0.00 C ATOM 455 CD ARG A 33 25.644 8.319 -3.484 1.00 0.00 C ATOM 456 NE ARG A 33 26.582 7.593 -2.631 1.00 0.00 N ATOM 457 CZ ARG A 33 27.894 7.801 -2.639 1.00 0.00 C ATOM 458 NH1 ARG A 33 28.420 8.707 -3.451 1.00 0.00 N ATOM 459 NH2 ARG A 33 28.682 7.100 -1.834 1.00 0.00 N ATOM 0 H ARG A 33 24.699 10.734 -7.502 1.00 0.00 H new ATOM 0 HA ARG A 33 26.408 8.472 -7.463 1.00 0.00 H new ATOM 0 HB2 ARG A 33 25.308 9.956 -5.562 1.00 0.00 H new ATOM 0 HB3 ARG A 33 23.994 8.804 -5.683 1.00 0.00 H new ATOM 0 HG2 ARG A 33 25.478 6.954 -5.134 1.00 0.00 H new ATOM 0 HG3 ARG A 33 26.884 7.998 -5.208 1.00 0.00 H new ATOM 0 HD2 ARG A 33 25.783 9.391 -3.345 1.00 0.00 H new ATOM 0 HD3 ARG A 33 24.623 8.088 -3.179 1.00 0.00 H new ATOM 0 HE ARG A 33 26.209 6.888 -1.995 1.00 0.00 H new ATOM 0 HH11 ARG A 33 27.817 9.247 -4.072 1.00 0.00 H new ATOM 0 HH12 ARG A 33 29.428 8.865 -3.455 1.00 0.00 H new ATOM 0 HH21 ARG A 33 28.280 6.401 -1.209 1.00 0.00 H new ATOM 0 HH22 ARG A 33 29.689 7.260 -1.840 1.00 0.00 H new ATOM 473 N CYS A 34 23.258 7.975 -8.267 1.00 0.00 N ATOM 474 CA CYS A 34 22.327 7.002 -8.824 1.00 0.00 C ATOM 475 C CYS A 34 22.097 7.258 -10.310 1.00 0.00 C ATOM 476 O CYS A 34 21.511 6.433 -11.010 1.00 0.00 O ATOM 477 CB CYS A 34 20.994 7.054 -8.074 1.00 0.00 C ATOM 478 SG CYS A 34 20.097 8.629 -8.259 1.00 0.00 S ATOM 0 H CYS A 34 22.880 8.919 -8.181 1.00 0.00 H new ATOM 0 HA CYS A 34 22.764 6.010 -8.708 1.00 0.00 H new ATOM 0 HB2 CYS A 34 20.358 6.242 -8.428 1.00 0.00 H new ATOM 0 HB3 CYS A 34 21.178 6.875 -7.015 1.00 0.00 H new ATOM 0 HG CYS A 34 20.833 9.603 -7.813 1.00 0.00 H new ATOM 483 N ASN A 35 22.564 8.408 -10.786 1.00 0.00 N ATOM 484 CA ASN A 35 22.410 8.774 -12.189 1.00 0.00 C ATOM 485 C ASN A 35 20.936 8.925 -12.553 1.00 0.00 C ATOM 486 O ASN A 35 20.497 8.472 -13.610 1.00 0.00 O ATOM 487 CB ASN A 35 23.063 7.721 -13.087 1.00 0.00 C ATOM 488 CG ASN A 35 24.577 7.756 -13.011 1.00 0.00 C ATOM 489 OD1 ASN A 35 25.237 8.392 -13.834 1.00 0.00 O ATOM 490 ND2 ASN A 35 25.136 7.070 -12.021 1.00 0.00 N ATOM 0 H ASN A 35 23.052 9.102 -10.220 1.00 0.00 H new ATOM 0 HA ASN A 35 22.905 9.733 -12.345 1.00 0.00 H new ATOM 0 HB2 ASN A 35 22.710 6.731 -12.798 1.00 0.00 H new ATOM 0 HB3 ASN A 35 22.750 7.882 -14.119 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.151 7.056 -11.920 1.00 0.00 H new ATOM 0 HD22 ASN A 35 24.551 6.557 -11.362 1.00 0.00 H new ATOM 497 N GLY A 36 20.176 9.565 -11.669 1.00 0.00 N ATOM 498 CA GLY A 36 18.760 9.764 -11.915 1.00 0.00 C ATOM 499 C GLY A 36 17.983 8.462 -11.921 1.00 0.00 C ATOM 500 O GLY A 36 17.029 8.303 -12.683 1.00 0.00 O ATOM 0 H GLY A 36 20.516 9.949 -10.787 1.00 0.00 H new ATOM 0 HA2 GLY A 36 18.351 10.424 -11.150 1.00 0.00 H new ATOM 0 HA3 GLY A 36 18.628 10.266 -12.873 1.00 0.00 H new ATOM 504 N LYS A 37 18.392 7.527 -11.071 1.00 0.00 N ATOM 505 CA LYS A 37 17.729 6.232 -10.980 1.00 0.00 C ATOM 506 C LYS A 37 16.958 6.106 -9.670 1.00 0.00 C ATOM 507 O LYS A 37 15.798 5.697 -9.658 1.00 0.00 O ATOM 508 CB LYS A 37 18.755 5.102 -11.091 1.00 0.00 C ATOM 509 CG LYS A 37 19.389 4.988 -12.466 1.00 0.00 C ATOM 510 CD LYS A 37 18.493 4.232 -13.432 1.00 0.00 C ATOM 511 CE LYS A 37 18.461 2.745 -13.115 1.00 0.00 C ATOM 512 NZ LYS A 37 18.089 1.931 -14.306 1.00 0.00 N ATOM 0 H LYS A 37 19.181 7.642 -10.434 1.00 0.00 H new ATOM 0 HA LYS A 37 17.022 6.155 -11.806 1.00 0.00 H new ATOM 0 HB2 LYS A 37 19.539 5.261 -10.351 1.00 0.00 H new ATOM 0 HB3 LYS A 37 18.270 4.157 -10.844 1.00 0.00 H new ATOM 0 HG2 LYS A 37 19.590 5.985 -12.859 1.00 0.00 H new ATOM 0 HG3 LYS A 37 20.349 4.478 -12.384 1.00 0.00 H new ATOM 0 HD2 LYS A 37 17.482 4.637 -13.385 1.00 0.00 H new ATOM 0 HD3 LYS A 37 18.849 4.380 -14.452 1.00 0.00 H new ATOM 0 HE2 LYS A 37 19.439 2.430 -12.751 1.00 0.00 H new ATOM 0 HE3 LYS A 37 17.748 2.560 -12.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 18.078 0.923 -14.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 17.145 2.213 -14.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 18.784 2.087 -15.064 1.00 0.00 H new ATOM 526 N GLY A 38 17.611 6.462 -8.567 1.00 0.00 N ATOM 527 CA GLY A 38 16.970 6.383 -7.268 1.00 0.00 C ATOM 528 C GLY A 38 17.429 5.180 -6.468 1.00 0.00 C ATOM 529 O GLY A 38 16.692 4.669 -5.626 1.00 0.00 O ATOM 0 H GLY A 38 18.572 6.803 -8.551 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.182 7.292 -6.705 1.00 0.00 H new ATOM 0 HA3 GLY A 38 15.889 6.336 -7.402 1.00 0.00 H new ATOM 533 N ASN A 39 18.650 4.726 -6.732 1.00 0.00 N ATOM 534 CA ASN A 39 19.205 3.574 -6.031 1.00 0.00 C ATOM 535 C ASN A 39 20.708 3.734 -5.827 1.00 0.00 C ATOM 536 O ASN A 39 21.380 4.415 -6.601 1.00 0.00 O ATOM 537 CB ASN A 39 18.920 2.289 -6.813 1.00 0.00 C ATOM 538 CG ASN A 39 19.845 2.119 -8.002 1.00 0.00 C ATOM 539 OD1 ASN A 39 19.839 2.929 -8.929 1.00 0.00 O ATOM 540 ND2 ASN A 39 20.647 1.060 -7.980 1.00 0.00 N ATOM 0 H ASN A 39 19.274 5.138 -7.426 1.00 0.00 H new ATOM 0 HA ASN A 39 18.728 3.511 -5.053 1.00 0.00 H new ATOM 0 HB2 ASN A 39 19.026 1.431 -6.148 1.00 0.00 H new ATOM 0 HB3 ASN A 39 17.886 2.299 -7.159 1.00 0.00 H new ATOM 0 HD21 ASN A 39 21.292 0.892 -8.752 1.00 0.00 H new ATOM 0 HD22 ASN A 39 20.618 0.415 -7.191 1.00 0.00 H new ATOM 547 N GLU A 40 21.228 3.102 -4.779 1.00 0.00 N ATOM 548 CA GLU A 40 22.652 3.175 -4.473 1.00 0.00 C ATOM 549 C GLU A 40 23.482 2.560 -5.595 1.00 0.00 C ATOM 550 O GLU A 40 23.138 1.520 -6.158 1.00 0.00 O ATOM 551 CB GLU A 40 22.950 2.461 -3.153 1.00 0.00 C ATOM 552 CG GLU A 40 22.651 3.304 -1.924 1.00 0.00 C ATOM 553 CD GLU A 40 23.800 4.220 -1.551 1.00 0.00 C ATOM 554 OE1 GLU A 40 24.874 3.703 -1.179 1.00 0.00 O ATOM 555 OE2 GLU A 40 23.625 5.454 -1.632 1.00 0.00 O ATOM 0 H GLU A 40 20.685 2.534 -4.128 1.00 0.00 H new ATOM 0 HA GLU A 40 22.923 4.226 -4.378 1.00 0.00 H new ATOM 0 HB2 GLU A 40 22.363 1.544 -3.105 1.00 0.00 H new ATOM 0 HB3 GLU A 40 24.000 2.169 -3.136 1.00 0.00 H new ATOM 0 HG2 GLU A 40 21.759 3.903 -2.107 1.00 0.00 H new ATOM 0 HG3 GLU A 40 22.427 2.647 -1.083 1.00 0.00 H new ATOM 562 N PRO A 41 24.603 3.216 -5.930 1.00 0.00 N ATOM 563 CA PRO A 41 25.506 2.753 -6.987 1.00 0.00 C ATOM 564 C PRO A 41 26.251 1.480 -6.597 1.00 0.00 C ATOM 565 O PRO A 41 27.134 1.020 -7.320 1.00 0.00 O ATOM 566 CB PRO A 41 26.486 3.917 -7.152 1.00 0.00 C ATOM 567 CG PRO A 41 26.473 4.613 -5.835 1.00 0.00 C ATOM 568 CD PRO A 41 25.075 4.461 -5.301 1.00 0.00 C ATOM 0 HA PRO A 41 24.968 2.499 -7.900 1.00 0.00 H new ATOM 0 HB2 PRO A 41 27.485 3.561 -7.402 1.00 0.00 H new ATOM 0 HB3 PRO A 41 26.176 4.585 -7.956 1.00 0.00 H new ATOM 0 HG2 PRO A 41 27.201 4.173 -5.154 1.00 0.00 H new ATOM 0 HG3 PRO A 41 26.736 5.665 -5.947 1.00 0.00 H new ATOM 0 HD2 PRO A 41 25.066 4.390 -4.213 1.00 0.00 H new ATOM 0 HD3 PRO A 41 24.447 5.310 -5.570 1.00 0.00 H new ATOM 576 N GLY A 42 25.888 0.916 -5.449 1.00 0.00 N ATOM 577 CA GLY A 42 26.532 -0.298 -4.984 1.00 0.00 C ATOM 578 C GLY A 42 25.561 -1.248 -4.310 1.00 0.00 C ATOM 579 O GLY A 42 25.917 -1.937 -3.354 1.00 0.00 O ATOM 0 H GLY A 42 25.160 1.278 -4.833 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.002 -0.802 -5.828 1.00 0.00 H new ATOM 0 HA3 GLY A 42 27.327 -0.039 -4.284 1.00 0.00 H new ATOM 583 N THR A 43 24.329 -1.284 -4.809 1.00 0.00 N ATOM 584 CA THR A 43 23.303 -2.154 -4.248 1.00 0.00 C ATOM 585 C THR A 43 22.663 -3.017 -5.329 1.00 0.00 C ATOM 586 O THR A 43 22.900 -2.816 -6.520 1.00 0.00 O ATOM 587 CB THR A 43 22.204 -1.340 -3.538 1.00 0.00 C ATOM 588 OG1 THR A 43 21.733 -0.297 -4.399 1.00 0.00 O ATOM 589 CG2 THR A 43 22.727 -0.738 -2.243 1.00 0.00 C ATOM 0 H THR A 43 24.018 -0.721 -5.600 1.00 0.00 H new ATOM 0 HA THR A 43 23.797 -2.797 -3.519 1.00 0.00 H new ATOM 0 HB THR A 43 21.381 -2.014 -3.300 1.00 0.00 H new ATOM 0 HG1 THR A 43 22.496 0.214 -4.741 1.00 0.00 H new ATOM 0 HG21 THR A 43 21.933 -0.168 -1.760 1.00 0.00 H new ATOM 0 HG22 THR A 43 23.057 -1.536 -1.578 1.00 0.00 H new ATOM 0 HG23 THR A 43 23.566 -0.078 -2.462 1.00 0.00 H new ATOM 597 N LYS A 44 21.849 -3.979 -4.906 1.00 0.00 N ATOM 598 CA LYS A 44 21.172 -4.873 -5.838 1.00 0.00 C ATOM 599 C LYS A 44 19.751 -4.392 -6.118 1.00 0.00 C ATOM 600 O LYS A 44 19.239 -3.506 -5.434 1.00 0.00 O ATOM 601 CB LYS A 44 21.139 -6.297 -5.278 1.00 0.00 C ATOM 602 CG LYS A 44 22.420 -7.075 -5.520 1.00 0.00 C ATOM 603 CD LYS A 44 22.386 -8.431 -4.835 1.00 0.00 C ATOM 604 CE LYS A 44 22.466 -8.294 -3.323 1.00 0.00 C ATOM 605 NZ LYS A 44 23.756 -7.692 -2.888 1.00 0.00 N ATOM 0 H LYS A 44 21.642 -4.159 -3.924 1.00 0.00 H new ATOM 0 HA LYS A 44 21.729 -4.871 -6.775 1.00 0.00 H new ATOM 0 HB2 LYS A 44 20.948 -6.252 -4.206 1.00 0.00 H new ATOM 0 HB3 LYS A 44 20.306 -6.836 -5.728 1.00 0.00 H new ATOM 0 HG2 LYS A 44 22.567 -7.211 -6.591 1.00 0.00 H new ATOM 0 HG3 LYS A 44 23.270 -6.501 -5.152 1.00 0.00 H new ATOM 0 HD2 LYS A 44 21.469 -8.954 -5.106 1.00 0.00 H new ATOM 0 HD3 LYS A 44 23.217 -9.040 -5.191 1.00 0.00 H new ATOM 0 HE2 LYS A 44 21.640 -7.677 -2.970 1.00 0.00 H new ATOM 0 HE3 LYS A 44 22.350 -9.275 -2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 23.908 -7.889 -1.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 24.535 -8.102 -3.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 23.728 -6.664 -3.040 1.00 0.00 H new ATOM 619 N VAL A 45 19.120 -4.983 -7.127 1.00 0.00 N ATOM 620 CA VAL A 45 17.757 -4.617 -7.496 1.00 0.00 C ATOM 621 C VAL A 45 16.937 -5.849 -7.862 1.00 0.00 C ATOM 622 O VAL A 45 17.474 -6.838 -8.360 1.00 0.00 O ATOM 623 CB VAL A 45 17.742 -3.633 -8.680 1.00 0.00 C ATOM 624 CG1 VAL A 45 16.312 -3.294 -9.074 1.00 0.00 C ATOM 625 CG2 VAL A 45 18.522 -2.374 -8.336 1.00 0.00 C ATOM 0 H VAL A 45 19.530 -5.717 -7.704 1.00 0.00 H new ATOM 0 HA VAL A 45 17.312 -4.134 -6.626 1.00 0.00 H new ATOM 0 HB VAL A 45 18.225 -4.110 -9.533 1.00 0.00 H new ATOM 0 HG11 VAL A 45 16.321 -2.597 -9.912 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.789 -4.205 -9.365 1.00 0.00 H new ATOM 0 HG13 VAL A 45 15.800 -2.836 -8.227 1.00 0.00 H new ATOM 0 HG21 VAL A 45 18.501 -1.690 -9.184 1.00 0.00 H new ATOM 0 HG22 VAL A 45 18.070 -1.892 -7.469 1.00 0.00 H new ATOM 0 HG23 VAL A 45 19.555 -2.637 -8.108 1.00 0.00 H new ATOM 635 N GLN A 46 15.634 -5.782 -7.611 1.00 0.00 N ATOM 636 CA GLN A 46 14.739 -6.892 -7.915 1.00 0.00 C ATOM 637 C GLN A 46 13.786 -6.529 -9.048 1.00 0.00 C ATOM 638 O GLN A 46 13.325 -5.391 -9.146 1.00 0.00 O ATOM 639 CB GLN A 46 13.943 -7.289 -6.670 1.00 0.00 C ATOM 640 CG GLN A 46 14.817 -7.679 -5.489 1.00 0.00 C ATOM 641 CD GLN A 46 14.051 -7.704 -4.180 1.00 0.00 C ATOM 642 OE1 GLN A 46 14.409 -7.013 -3.225 1.00 0.00 O ATOM 643 NE2 GLN A 46 12.990 -8.501 -4.129 1.00 0.00 N ATOM 0 H GLN A 46 15.174 -4.971 -7.198 1.00 0.00 H new ATOM 0 HA GLN A 46 15.347 -7.739 -8.234 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.302 -6.457 -6.378 1.00 0.00 H new ATOM 0 HB3 GLN A 46 13.288 -8.124 -6.918 1.00 0.00 H new ATOM 0 HG2 GLN A 46 15.250 -8.663 -5.671 1.00 0.00 H new ATOM 0 HG3 GLN A 46 15.646 -6.976 -5.407 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.729 -9.056 -4.944 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.436 -8.558 -3.275 1.00 0.00 H new ATOM 652 N HIS A 47 13.493 -7.504 -9.904 1.00 0.00 N ATOM 653 CA HIS A 47 12.593 -7.287 -11.031 1.00 0.00 C ATOM 654 C HIS A 47 11.141 -7.238 -10.566 1.00 0.00 C ATOM 655 O HIS A 47 10.620 -8.212 -10.022 1.00 0.00 O ATOM 656 CB HIS A 47 12.771 -8.392 -12.073 1.00 0.00 C ATOM 657 CG HIS A 47 11.882 -8.237 -13.268 1.00 0.00 C ATOM 658 ND1 HIS A 47 12.164 -7.378 -14.309 1.00 0.00 N ATOM 659 CD2 HIS A 47 10.711 -8.838 -13.585 1.00 0.00 C ATOM 660 CE1 HIS A 47 11.204 -7.456 -15.214 1.00 0.00 C ATOM 661 NE2 HIS A 47 10.311 -8.336 -14.799 1.00 0.00 N ATOM 0 H HIS A 47 13.866 -8.451 -9.838 1.00 0.00 H new ATOM 0 HA HIS A 47 12.843 -6.328 -11.484 1.00 0.00 H new ATOM 0 HB2 HIS A 47 13.810 -8.405 -12.403 1.00 0.00 H new ATOM 0 HB3 HIS A 47 12.573 -9.356 -11.605 1.00 0.00 H new ATOM 0 HD2 HIS A 47 10.189 -9.575 -12.993 1.00 0.00 H new ATOM 0 HE1 HIS A 47 11.158 -6.895 -16.136 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.462 -8.600 -15.299 1.00 0.00 H new ATOM 669 N CYS A 48 10.493 -6.098 -10.783 1.00 0.00 N ATOM 670 CA CYS A 48 9.102 -5.921 -10.385 1.00 0.00 C ATOM 671 C CYS A 48 8.166 -6.661 -11.337 1.00 0.00 C ATOM 672 O CYS A 48 8.324 -6.597 -12.556 1.00 0.00 O ATOM 673 CB CYS A 48 8.743 -4.434 -10.354 1.00 0.00 C ATOM 674 SG CYS A 48 7.068 -4.086 -9.730 1.00 0.00 S ATOM 0 H CYS A 48 10.910 -5.283 -11.233 1.00 0.00 H new ATOM 0 HA CYS A 48 8.981 -6.338 -9.385 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.467 -3.909 -9.731 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.835 -4.028 -11.361 1.00 0.00 H new ATOM 0 HG CYS A 48 6.392 -3.445 -10.636 1.00 0.00 H new ATOM 679 N HIS A 49 7.190 -7.364 -10.770 1.00 0.00 N ATOM 680 CA HIS A 49 6.227 -8.116 -11.568 1.00 0.00 C ATOM 681 C HIS A 49 4.995 -7.269 -11.872 1.00 0.00 C ATOM 682 O HIS A 49 4.487 -7.275 -12.994 1.00 0.00 O ATOM 683 CB HIS A 49 5.814 -9.394 -10.836 1.00 0.00 C ATOM 684 CG HIS A 49 6.959 -10.318 -10.553 1.00 0.00 C ATOM 685 ND1 HIS A 49 7.759 -10.850 -11.542 1.00 0.00 N ATOM 686 CD2 HIS A 49 7.436 -10.803 -9.383 1.00 0.00 C ATOM 687 CE1 HIS A 49 8.678 -11.623 -10.993 1.00 0.00 C ATOM 688 NE2 HIS A 49 8.505 -11.611 -9.683 1.00 0.00 N ATOM 0 H HIS A 49 7.045 -7.429 -9.762 1.00 0.00 H new ATOM 0 HA HIS A 49 6.704 -8.384 -12.511 1.00 0.00 H new ATOM 0 HB2 HIS A 49 5.334 -9.125 -9.895 1.00 0.00 H new ATOM 0 HB3 HIS A 49 5.071 -9.922 -11.434 1.00 0.00 H new ATOM 0 HD2 HIS A 49 7.048 -10.594 -8.397 1.00 0.00 H new ATOM 0 HE1 HIS A 49 9.441 -12.172 -11.524 1.00 0.00 H new ATOM 0 HE2 HIS A 49 9.073 -12.119 -9.005 1.00 0.00 H new ATOM 696 N TYR A 50 4.518 -6.544 -10.866 1.00 0.00 N ATOM 697 CA TYR A 50 3.344 -5.695 -11.026 1.00 0.00 C ATOM 698 C TYR A 50 3.272 -5.124 -12.438 1.00 0.00 C ATOM 699 O TYR A 50 2.300 -5.345 -13.162 1.00 0.00 O ATOM 700 CB TYR A 50 3.369 -4.557 -10.004 1.00 0.00 C ATOM 701 CG TYR A 50 2.672 -4.894 -8.705 1.00 0.00 C ATOM 702 CD1 TYR A 50 3.033 -6.017 -7.972 1.00 0.00 C ATOM 703 CD2 TYR A 50 1.653 -4.089 -8.211 1.00 0.00 C ATOM 704 CE1 TYR A 50 2.399 -6.329 -6.785 1.00 0.00 C ATOM 705 CE2 TYR A 50 1.015 -4.392 -7.024 1.00 0.00 C ATOM 706 CZ TYR A 50 1.391 -5.514 -6.315 1.00 0.00 C ATOM 707 OH TYR A 50 0.756 -5.820 -5.133 1.00 0.00 O ATOM 0 H TYR A 50 4.926 -6.527 -9.931 1.00 0.00 H new ATOM 0 HA TYR A 50 2.459 -6.308 -10.857 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.405 -4.292 -9.793 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.898 -3.677 -10.441 1.00 0.00 H new ATOM 0 HD1 TYR A 50 3.823 -6.657 -8.336 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.355 -3.211 -8.765 1.00 0.00 H new ATOM 0 HE1 TYR A 50 2.691 -7.207 -6.228 1.00 0.00 H new ATOM 0 HE2 TYR A 50 0.226 -3.754 -6.653 1.00 0.00 H new ATOM 0 HH TYR A 50 0.072 -5.144 -4.945 1.00 0.00 H new ATOM 717 N CYS A 51 4.308 -4.389 -12.826 1.00 0.00 N ATOM 718 CA CYS A 51 4.365 -3.785 -14.151 1.00 0.00 C ATOM 719 C CYS A 51 5.219 -4.626 -15.096 1.00 0.00 C ATOM 720 O CYS A 51 4.880 -4.802 -16.265 1.00 0.00 O ATOM 721 CB CYS A 51 4.930 -2.365 -14.064 1.00 0.00 C ATOM 722 SG CYS A 51 6.504 -2.245 -13.156 1.00 0.00 S ATOM 0 H CYS A 51 5.121 -4.197 -12.240 1.00 0.00 H new ATOM 0 HA CYS A 51 3.350 -3.742 -14.547 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.075 -1.981 -15.074 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.194 -1.722 -13.581 1.00 0.00 H new ATOM 0 HG CYS A 51 6.400 -1.344 -12.224 1.00 0.00 H new ATOM 727 N GLY A 52 6.329 -5.144 -14.579 1.00 0.00 N ATOM 728 CA GLY A 52 7.214 -5.961 -15.389 1.00 0.00 C ATOM 729 C GLY A 52 8.274 -5.140 -16.096 1.00 0.00 C ATOM 730 O GLY A 52 8.860 -5.587 -17.082 1.00 0.00 O ATOM 0 H GLY A 52 6.631 -5.012 -13.614 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.697 -6.705 -14.756 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.626 -6.505 -16.129 1.00 0.00 H new ATOM 734 N GLY A 53 8.522 -3.935 -15.593 1.00 0.00 N ATOM 735 CA GLY A 53 9.517 -3.068 -16.197 1.00 0.00 C ATOM 736 C GLY A 53 8.897 -1.981 -17.051 1.00 0.00 C ATOM 737 O GLY A 53 9.562 -1.402 -17.911 1.00 0.00 O ATOM 0 H GLY A 53 8.051 -3.543 -14.777 1.00 0.00 H new ATOM 0 HA2 GLY A 53 10.120 -2.610 -15.413 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.192 -3.666 -16.809 1.00 0.00 H new ATOM 741 N SER A 54 7.618 -1.702 -16.817 1.00 0.00 N ATOM 742 CA SER A 54 6.907 -0.681 -17.576 1.00 0.00 C ATOM 743 C SER A 54 6.576 0.520 -16.694 1.00 0.00 C ATOM 744 O SER A 54 6.506 1.653 -17.168 1.00 0.00 O ATOM 745 CB SER A 54 5.622 -1.260 -18.171 1.00 0.00 C ATOM 746 OG SER A 54 4.776 -0.231 -18.656 1.00 0.00 O ATOM 0 H SER A 54 7.054 -2.169 -16.107 1.00 0.00 H new ATOM 0 HA SER A 54 7.556 -0.348 -18.386 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.869 -1.944 -18.982 1.00 0.00 H new ATOM 0 HB3 SER A 54 5.096 -1.841 -17.413 1.00 0.00 H new ATOM 0 HG SER A 54 3.962 -0.627 -19.033 1.00 0.00 H new ATOM 752 N GLY A 55 6.374 0.262 -15.405 1.00 0.00 N ATOM 753 CA GLY A 55 6.053 1.329 -14.476 1.00 0.00 C ATOM 754 C GLY A 55 4.570 1.643 -14.443 1.00 0.00 C ATOM 755 O GLY A 55 4.176 2.789 -14.229 1.00 0.00 O ATOM 0 H GLY A 55 6.427 -0.667 -14.988 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.384 1.048 -13.476 1.00 0.00 H new ATOM 0 HA3 GLY A 55 6.605 2.227 -14.754 1.00 0.00 H new ATOM 759 N MET A 56 3.746 0.622 -14.657 1.00 0.00 N ATOM 760 CA MET A 56 2.298 0.796 -14.651 1.00 0.00 C ATOM 761 C MET A 56 1.611 -0.395 -13.990 1.00 0.00 C ATOM 762 O MET A 56 2.036 -1.538 -14.156 1.00 0.00 O ATOM 763 CB MET A 56 1.778 0.971 -16.079 1.00 0.00 C ATOM 764 CG MET A 56 0.361 1.517 -16.147 1.00 0.00 C ATOM 765 SD MET A 56 0.312 3.317 -16.219 1.00 0.00 S ATOM 766 CE MET A 56 -0.455 3.698 -14.646 1.00 0.00 C ATOM 0 H MET A 56 4.056 -0.333 -14.836 1.00 0.00 H new ATOM 0 HA MET A 56 2.067 1.692 -14.076 1.00 0.00 H new ATOM 0 HB2 MET A 56 2.444 1.643 -16.620 1.00 0.00 H new ATOM 0 HB3 MET A 56 1.813 0.009 -16.590 1.00 0.00 H new ATOM 0 HG2 MET A 56 -0.140 1.109 -17.025 1.00 0.00 H new ATOM 0 HG3 MET A 56 -0.197 1.177 -15.275 1.00 0.00 H new ATOM 0 HE1 MET A 56 -0.059 4.640 -14.267 1.00 0.00 H new ATOM 0 HE2 MET A 56 -1.533 3.785 -14.779 1.00 0.00 H new ATOM 0 HE3 MET A 56 -0.240 2.901 -13.934 1.00 0.00 H new ATOM 776 N GLU A 57 0.548 -0.119 -13.242 1.00 0.00 N ATOM 777 CA GLU A 57 -0.196 -1.169 -12.556 1.00 0.00 C ATOM 778 C GLU A 57 -1.646 -1.207 -13.031 1.00 0.00 C ATOM 779 O GLU A 57 -2.177 -0.212 -13.525 1.00 0.00 O ATOM 780 CB GLU A 57 -0.150 -0.951 -11.042 1.00 0.00 C ATOM 781 CG GLU A 57 -1.286 -1.629 -10.295 1.00 0.00 C ATOM 782 CD GLU A 57 -1.112 -3.132 -10.205 1.00 0.00 C ATOM 783 OE1 GLU A 57 -0.622 -3.731 -11.186 1.00 0.00 O ATOM 784 OE2 GLU A 57 -1.464 -3.710 -9.156 1.00 0.00 O ATOM 0 H GLU A 57 0.183 0.822 -13.095 1.00 0.00 H new ATOM 0 HA GLU A 57 0.272 -2.125 -12.793 1.00 0.00 H new ATOM 0 HB2 GLU A 57 0.800 -1.324 -10.658 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.179 0.119 -10.836 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.353 -1.214 -9.289 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -2.228 -1.406 -10.795 1.00 0.00 H new ATOM 791 N THR A 58 -2.282 -2.364 -12.878 1.00 0.00 N ATOM 792 CA THR A 58 -3.669 -2.535 -13.292 1.00 0.00 C ATOM 793 C THR A 58 -4.540 -2.985 -12.125 1.00 0.00 C ATOM 794 O THR A 58 -4.257 -3.997 -11.482 1.00 0.00 O ATOM 795 CB THR A 58 -3.792 -3.559 -14.435 1.00 0.00 C ATOM 796 OG1 THR A 58 -2.866 -3.241 -15.480 1.00 0.00 O ATOM 797 CG2 THR A 58 -5.207 -3.580 -14.994 1.00 0.00 C ATOM 0 H THR A 58 -1.858 -3.197 -12.470 1.00 0.00 H new ATOM 0 HA THR A 58 -4.015 -1.564 -13.646 1.00 0.00 H new ATOM 0 HB THR A 58 -3.562 -4.546 -14.034 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.950 -3.898 -16.202 1.00 0.00 H new ATOM 0 HG21 THR A 58 -5.269 -4.311 -15.800 1.00 0.00 H new ATOM 0 HG22 THR A 58 -5.907 -3.852 -14.203 1.00 0.00 H new ATOM 0 HG23 THR A 58 -5.461 -2.592 -15.379 1.00 0.00 H new ATOM 805 N ILE A 59 -5.600 -2.230 -11.857 1.00 0.00 N ATOM 806 CA ILE A 59 -6.513 -2.554 -10.768 1.00 0.00 C ATOM 807 C ILE A 59 -7.778 -3.224 -11.293 1.00 0.00 C ATOM 808 O ILE A 59 -8.711 -2.554 -11.732 1.00 0.00 O ATOM 809 CB ILE A 59 -6.905 -1.297 -9.969 1.00 0.00 C ATOM 810 CG1 ILE A 59 -5.653 -0.574 -9.468 1.00 0.00 C ATOM 811 CG2 ILE A 59 -7.810 -1.671 -8.805 1.00 0.00 C ATOM 812 CD1 ILE A 59 -5.016 0.322 -10.506 1.00 0.00 C ATOM 0 H ILE A 59 -5.848 -1.390 -12.379 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.986 -3.244 -10.109 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.452 -0.622 -10.626 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -5.914 0.024 -8.595 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.922 -1.314 -9.141 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.079 -0.772 -8.250 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -8.714 -2.146 -9.185 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -7.287 -2.363 -8.145 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -4.134 0.802 -10.081 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.724 -0.274 -11.371 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -5.730 1.085 -10.816 1.00 0.00 H new ATOM 824 N ASN A 60 -7.803 -4.552 -11.242 1.00 0.00 N ATOM 825 CA ASN A 60 -8.955 -5.314 -11.711 1.00 0.00 C ATOM 826 C ASN A 60 -10.068 -5.314 -10.667 1.00 0.00 C ATOM 827 O ASN A 60 -10.033 -6.081 -9.705 1.00 0.00 O ATOM 828 CB ASN A 60 -8.544 -6.752 -12.034 1.00 0.00 C ATOM 829 CG ASN A 60 -7.155 -6.834 -12.638 1.00 0.00 C ATOM 830 OD1 ASN A 60 -6.159 -6.922 -11.921 1.00 0.00 O ATOM 831 ND2 ASN A 60 -7.084 -6.806 -13.964 1.00 0.00 N ATOM 0 H ASN A 60 -7.039 -5.123 -10.881 1.00 0.00 H new ATOM 0 HA ASN A 60 -9.330 -4.838 -12.617 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -8.577 -7.350 -11.123 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -9.265 -7.186 -12.727 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.177 -6.858 -14.427 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.937 -6.732 -14.519 1.00 0.00 H new ATOM 838 N THR A 61 -11.057 -4.448 -10.865 1.00 0.00 N ATOM 839 CA THR A 61 -12.181 -4.347 -9.943 1.00 0.00 C ATOM 840 C THR A 61 -13.509 -4.505 -10.674 1.00 0.00 C ATOM 841 O THR A 61 -13.833 -3.724 -11.568 1.00 0.00 O ATOM 842 CB THR A 61 -12.176 -3.000 -9.197 1.00 0.00 C ATOM 843 OG1 THR A 61 -13.380 -2.858 -8.434 1.00 0.00 O ATOM 844 CG2 THR A 61 -12.049 -1.841 -10.174 1.00 0.00 C ATOM 0 H THR A 61 -11.102 -3.806 -11.656 1.00 0.00 H new ATOM 0 HA THR A 61 -12.070 -5.155 -9.220 1.00 0.00 H new ATOM 0 HB THR A 61 -11.317 -2.984 -8.526 1.00 0.00 H new ATOM 0 HG1 THR A 61 -13.368 -2.000 -7.961 1.00 0.00 H new ATOM 0 HG21 THR A 61 -12.048 -0.900 -9.624 1.00 0.00 H new ATOM 0 HG22 THR A 61 -11.118 -1.936 -10.732 1.00 0.00 H new ATOM 0 HG23 THR A 61 -12.890 -1.855 -10.867 1.00 0.00 H new ATOM 852 N GLY A 62 -14.275 -5.521 -10.288 1.00 0.00 N ATOM 853 CA GLY A 62 -15.560 -5.763 -10.918 1.00 0.00 C ATOM 854 C GLY A 62 -15.442 -5.974 -12.415 1.00 0.00 C ATOM 855 O GLY A 62 -14.398 -6.380 -12.925 1.00 0.00 O ATOM 0 H GLY A 62 -14.029 -6.181 -9.550 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -16.023 -6.640 -10.466 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -16.221 -4.918 -10.724 1.00 0.00 H new ATOM 859 N PRO A 63 -16.533 -5.696 -13.143 1.00 0.00 N ATOM 860 CA PRO A 63 -16.572 -5.852 -14.600 1.00 0.00 C ATOM 861 C PRO A 63 -15.710 -4.819 -15.318 1.00 0.00 C ATOM 862 O PRO A 63 -15.642 -4.798 -16.547 1.00 0.00 O ATOM 863 CB PRO A 63 -18.050 -5.644 -14.940 1.00 0.00 C ATOM 864 CG PRO A 63 -18.579 -4.802 -13.830 1.00 0.00 C ATOM 865 CD PRO A 63 -17.812 -5.208 -12.601 1.00 0.00 C ATOM 0 HA PRO A 63 -16.179 -6.818 -14.916 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -18.169 -5.149 -15.904 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -18.579 -6.595 -15.003 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -18.441 -3.742 -14.044 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -19.648 -4.963 -13.694 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -17.666 -4.368 -11.922 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -18.333 -5.984 -12.040 1.00 0.00 H new ATOM 873 N PHE A 64 -15.053 -3.963 -14.542 1.00 0.00 N ATOM 874 CA PHE A 64 -14.195 -2.926 -15.104 1.00 0.00 C ATOM 875 C PHE A 64 -12.801 -2.980 -14.487 1.00 0.00 C ATOM 876 O PHE A 64 -12.543 -3.767 -13.576 1.00 0.00 O ATOM 877 CB PHE A 64 -14.813 -1.544 -14.877 1.00 0.00 C ATOM 878 CG PHE A 64 -15.572 -1.432 -13.585 1.00 0.00 C ATOM 879 CD1 PHE A 64 -14.911 -1.152 -12.400 1.00 0.00 C ATOM 880 CD2 PHE A 64 -16.946 -1.606 -13.557 1.00 0.00 C ATOM 881 CE1 PHE A 64 -15.607 -1.049 -11.211 1.00 0.00 C ATOM 882 CE2 PHE A 64 -17.648 -1.504 -12.370 1.00 0.00 C ATOM 883 CZ PHE A 64 -16.977 -1.224 -11.195 1.00 0.00 C ATOM 0 H PHE A 64 -15.098 -3.967 -13.523 1.00 0.00 H new ATOM 0 HA PHE A 64 -14.106 -3.105 -16.176 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -14.022 -0.794 -14.891 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -15.484 -1.314 -15.705 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -13.840 -1.013 -12.406 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -17.475 -1.824 -14.473 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -15.080 -0.832 -10.294 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -18.719 -1.643 -12.361 1.00 0.00 H new ATOM 0 HZ PHE A 64 -17.522 -1.142 -10.266 1.00 0.00 H new ATOM 893 N VAL A 65 -11.905 -2.136 -14.989 1.00 0.00 N ATOM 894 CA VAL A 65 -10.537 -2.086 -14.487 1.00 0.00 C ATOM 895 C VAL A 65 -9.981 -0.668 -14.547 1.00 0.00 C ATOM 896 O VAL A 65 -10.249 0.075 -15.490 1.00 0.00 O ATOM 897 CB VAL A 65 -9.611 -3.022 -15.287 1.00 0.00 C ATOM 898 CG1 VAL A 65 -9.584 -2.621 -16.754 1.00 0.00 C ATOM 899 CG2 VAL A 65 -8.209 -3.015 -14.698 1.00 0.00 C ATOM 0 H VAL A 65 -12.102 -1.478 -15.743 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.569 -2.418 -13.449 1.00 0.00 H new ATOM 0 HB VAL A 65 -10.003 -4.037 -15.220 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.925 -3.293 -17.303 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -10.591 -2.683 -17.167 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -9.217 -1.599 -16.845 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -7.568 -3.682 -15.275 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -7.805 -2.003 -14.733 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -8.247 -3.355 -13.663 1.00 0.00 H new ATOM 909 N MET A 66 -9.205 -0.300 -13.532 1.00 0.00 N ATOM 910 CA MET A 66 -8.610 1.030 -13.470 1.00 0.00 C ATOM 911 C MET A 66 -7.143 0.989 -13.885 1.00 0.00 C ATOM 912 O MET A 66 -6.581 -0.084 -14.110 1.00 0.00 O ATOM 913 CB MET A 66 -8.736 1.603 -12.057 1.00 0.00 C ATOM 914 CG MET A 66 -10.128 1.456 -11.464 1.00 0.00 C ATOM 915 SD MET A 66 -11.337 2.536 -12.253 1.00 0.00 S ATOM 916 CE MET A 66 -12.522 1.335 -12.854 1.00 0.00 C ATOM 0 H MET A 66 -8.974 -0.903 -12.743 1.00 0.00 H new ATOM 0 HA MET A 66 -9.148 1.674 -14.165 1.00 0.00 H new ATOM 0 HB2 MET A 66 -8.018 1.104 -11.406 1.00 0.00 H new ATOM 0 HB3 MET A 66 -8.468 2.659 -12.077 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.453 0.420 -11.562 1.00 0.00 H new ATOM 0 HG3 MET A 66 -10.090 1.678 -10.398 1.00 0.00 H new ATOM 0 HE1 MET A 66 -12.854 1.620 -13.852 1.00 0.00 H new ATOM 0 HE2 MET A 66 -12.055 0.351 -12.894 1.00 0.00 H new ATOM 0 HE3 MET A 66 -13.380 1.302 -12.182 1.00 0.00 H new ATOM 926 N ARG A 67 -6.527 2.162 -13.985 1.00 0.00 N ATOM 927 CA ARG A 67 -5.126 2.260 -14.375 1.00 0.00 C ATOM 928 C ARG A 67 -4.406 3.327 -13.556 1.00 0.00 C ATOM 929 O ARG A 67 -4.731 4.511 -13.638 1.00 0.00 O ATOM 930 CB ARG A 67 -5.010 2.582 -15.866 1.00 0.00 C ATOM 931 CG ARG A 67 -4.995 1.350 -16.756 1.00 0.00 C ATOM 932 CD ARG A 67 -3.686 0.587 -16.629 1.00 0.00 C ATOM 933 NE ARG A 67 -3.329 -0.098 -17.868 1.00 0.00 N ATOM 934 CZ ARG A 67 -3.980 -1.157 -18.337 1.00 0.00 C ATOM 935 NH1 ARG A 67 -5.017 -1.649 -17.674 1.00 0.00 N ATOM 936 NH2 ARG A 67 -3.594 -1.724 -19.473 1.00 0.00 N ATOM 0 H ARG A 67 -6.977 3.059 -13.801 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.654 1.297 -14.180 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.844 3.220 -16.157 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.097 3.153 -16.036 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -5.826 0.697 -16.489 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.145 1.648 -17.794 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.889 1.278 -16.354 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.768 -0.142 -15.823 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.536 0.256 -18.403 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -5.317 -1.214 -16.801 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -5.515 -2.462 -18.036 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.797 -1.347 -19.986 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -4.094 -2.537 -19.833 1.00 0.00 H new ATOM 950 N SER A 68 -3.427 2.898 -12.765 1.00 0.00 N ATOM 951 CA SER A 68 -2.665 3.816 -11.927 1.00 0.00 C ATOM 952 C SER A 68 -1.206 3.379 -11.830 1.00 0.00 C ATOM 953 O SER A 68 -0.899 2.187 -11.870 1.00 0.00 O ATOM 954 CB SER A 68 -3.280 3.894 -10.528 1.00 0.00 C ATOM 955 OG SER A 68 -2.920 5.102 -9.879 1.00 0.00 O ATOM 0 H SER A 68 -3.143 1.921 -12.687 1.00 0.00 H new ATOM 0 HA SER A 68 -2.701 4.803 -12.387 1.00 0.00 H new ATOM 0 HB2 SER A 68 -4.365 3.826 -10.600 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.946 3.044 -9.933 1.00 0.00 H new ATOM 0 HG SER A 68 -3.327 5.128 -8.988 1.00 0.00 H new ATOM 961 N THR A 69 -0.310 4.353 -11.702 1.00 0.00 N ATOM 962 CA THR A 69 1.116 4.070 -11.600 1.00 0.00 C ATOM 963 C THR A 69 1.383 2.933 -10.620 1.00 0.00 C ATOM 964 O THR A 69 0.716 2.817 -9.592 1.00 0.00 O ATOM 965 CB THR A 69 1.904 5.315 -11.152 1.00 0.00 C ATOM 966 OG1 THR A 69 1.636 6.410 -12.035 1.00 0.00 O ATOM 967 CG2 THR A 69 3.399 5.030 -11.129 1.00 0.00 C ATOM 0 H THR A 69 -0.547 5.344 -11.667 1.00 0.00 H new ATOM 0 HA THR A 69 1.452 3.774 -12.594 1.00 0.00 H new ATOM 0 HB THR A 69 1.584 5.576 -10.143 1.00 0.00 H new ATOM 0 HG1 THR A 69 2.140 7.198 -11.742 1.00 0.00 H new ATOM 0 HG21 THR A 69 3.935 5.924 -10.810 1.00 0.00 H new ATOM 0 HG22 THR A 69 3.604 4.216 -10.433 1.00 0.00 H new ATOM 0 HG23 THR A 69 3.731 4.746 -12.128 1.00 0.00 H new ATOM 975 N CYS A 70 2.363 2.097 -10.945 1.00 0.00 N ATOM 976 CA CYS A 70 2.719 0.969 -10.093 1.00 0.00 C ATOM 977 C CYS A 70 2.879 1.411 -8.642 1.00 0.00 C ATOM 978 O CYS A 70 2.945 2.606 -8.350 1.00 0.00 O ATOM 979 CB CYS A 70 4.015 0.321 -10.585 1.00 0.00 C ATOM 980 SG CYS A 70 4.300 -1.358 -9.938 1.00 0.00 S ATOM 0 H CYS A 70 2.925 2.179 -11.792 1.00 0.00 H new ATOM 0 HA CYS A 70 1.912 0.239 -10.145 1.00 0.00 H new ATOM 0 HB2 CYS A 70 3.998 0.281 -11.674 1.00 0.00 H new ATOM 0 HB3 CYS A 70 4.855 0.955 -10.303 1.00 0.00 H new ATOM 0 HG CYS A 70 4.583 -2.160 -10.921 1.00 0.00 H new ATOM 985 N ARG A 71 2.939 0.441 -7.736 1.00 0.00 N ATOM 986 CA ARG A 71 3.090 0.730 -6.315 1.00 0.00 C ATOM 987 C ARG A 71 4.315 0.022 -5.743 1.00 0.00 C ATOM 988 O ARG A 71 5.032 0.577 -4.910 1.00 0.00 O ATOM 989 CB ARG A 71 1.836 0.302 -5.550 1.00 0.00 C ATOM 990 CG ARG A 71 0.598 1.105 -5.912 1.00 0.00 C ATOM 991 CD ARG A 71 -0.574 0.760 -5.007 1.00 0.00 C ATOM 992 NE ARG A 71 -1.569 1.829 -4.969 1.00 0.00 N ATOM 993 CZ ARG A 71 -2.336 2.081 -3.914 1.00 0.00 C ATOM 994 NH1 ARG A 71 -2.223 1.347 -2.816 1.00 0.00 N ATOM 995 NH2 ARG A 71 -3.219 3.071 -3.956 1.00 0.00 N ATOM 0 H ARG A 71 2.885 -0.552 -7.961 1.00 0.00 H new ATOM 0 HA ARG A 71 3.228 1.805 -6.201 1.00 0.00 H new ATOM 0 HB2 ARG A 71 1.644 -0.753 -5.745 1.00 0.00 H new ATOM 0 HB3 ARG A 71 2.022 0.400 -4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.818 2.170 -5.834 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.327 0.910 -6.950 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.043 -0.160 -5.356 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.209 0.568 -3.998 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.681 2.414 -5.797 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -1.545 0.586 -2.779 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -2.814 1.544 -2.008 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -3.309 3.639 -4.799 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -3.808 3.264 -3.146 1.00 0.00 H new ATOM 1009 N ARG A 72 4.546 -1.206 -6.194 1.00 0.00 N ATOM 1010 CA ARG A 72 5.683 -1.991 -5.726 1.00 0.00 C ATOM 1011 C ARG A 72 6.999 -1.300 -6.070 1.00 0.00 C ATOM 1012 O ARG A 72 7.845 -1.085 -5.202 1.00 0.00 O ATOM 1013 CB ARG A 72 5.652 -3.390 -6.343 1.00 0.00 C ATOM 1014 CG ARG A 72 4.593 -4.299 -5.740 1.00 0.00 C ATOM 1015 CD ARG A 72 4.946 -4.697 -4.316 1.00 0.00 C ATOM 1016 NE ARG A 72 5.712 -5.939 -4.269 1.00 0.00 N ATOM 1017 CZ ARG A 72 5.157 -7.143 -4.192 1.00 0.00 C ATOM 1018 NH1 ARG A 72 3.838 -7.267 -4.153 1.00 0.00 N ATOM 1019 NH2 ARG A 72 5.922 -8.227 -4.153 1.00 0.00 N ATOM 0 H ARG A 72 3.961 -1.679 -6.883 1.00 0.00 H new ATOM 0 HA ARG A 72 5.611 -2.078 -4.642 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.475 -3.301 -7.415 1.00 0.00 H new ATOM 0 HB3 ARG A 72 6.630 -3.854 -6.219 1.00 0.00 H new ATOM 0 HG2 ARG A 72 3.628 -3.791 -5.749 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.488 -5.194 -6.354 1.00 0.00 H new ATOM 0 HD2 ARG A 72 5.522 -3.898 -3.848 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.031 -4.813 -3.735 1.00 0.00 H new ATOM 0 HE ARG A 72 6.730 -5.879 -4.297 1.00 0.00 H new ATOM 0 HH11 ARG A 72 3.247 -6.436 -4.182 1.00 0.00 H new ATOM 0 HH12 ARG A 72 3.414 -8.193 -4.094 1.00 0.00 H new ATOM 0 HH21 ARG A 72 6.938 -8.136 -4.182 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.494 -9.151 -4.094 1.00 0.00 H new ATOM 1033 N CYS A 73 7.165 -0.954 -7.343 1.00 0.00 N ATOM 1034 CA CYS A 73 8.377 -0.289 -7.803 1.00 0.00 C ATOM 1035 C CYS A 73 8.227 1.228 -7.729 1.00 0.00 C ATOM 1036 O CYS A 73 9.131 1.931 -7.278 1.00 0.00 O ATOM 1037 CB CYS A 73 8.702 -0.711 -9.237 1.00 0.00 C ATOM 1038 SG CYS A 73 7.450 -0.209 -10.462 1.00 0.00 S ATOM 0 H CYS A 73 6.474 -1.124 -8.074 1.00 0.00 H new ATOM 0 HA CYS A 73 9.196 -0.588 -7.149 1.00 0.00 H new ATOM 0 HB2 CYS A 73 9.664 -0.284 -9.521 1.00 0.00 H new ATOM 0 HB3 CYS A 73 8.812 -1.795 -9.269 1.00 0.00 H new ATOM 0 HG CYS A 73 6.393 -0.955 -10.333 1.00 0.00 H new ATOM 1043 N GLY A 74 7.078 1.726 -8.176 1.00 0.00 N ATOM 1044 CA GLY A 74 6.830 3.155 -8.151 1.00 0.00 C ATOM 1045 C GLY A 74 7.038 3.803 -9.506 1.00 0.00 C ATOM 1046 O GLY A 74 7.491 4.944 -9.593 1.00 0.00 O ATOM 0 H GLY A 74 6.315 1.165 -8.555 1.00 0.00 H new ATOM 0 HA2 GLY A 74 5.809 3.338 -7.817 1.00 0.00 H new ATOM 0 HA3 GLY A 74 7.492 3.623 -7.422 1.00 0.00 H new ATOM 1050 N GLY A 75 6.709 3.073 -10.567 1.00 0.00 N ATOM 1051 CA GLY A 75 6.872 3.599 -11.909 1.00 0.00 C ATOM 1052 C GLY A 75 8.320 3.606 -12.357 1.00 0.00 C ATOM 1053 O GLY A 75 8.779 4.563 -12.981 1.00 0.00 O ATOM 0 H GLY A 75 6.332 2.126 -10.521 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.283 3.001 -12.604 1.00 0.00 H new ATOM 0 HA3 GLY A 75 6.478 4.614 -11.948 1.00 0.00 H new ATOM 1057 N ARG A 76 9.042 2.537 -12.038 1.00 0.00 N ATOM 1058 CA ARG A 76 10.447 2.425 -12.409 1.00 0.00 C ATOM 1059 C ARG A 76 10.705 1.134 -13.180 1.00 0.00 C ATOM 1060 O ARG A 76 11.499 1.107 -14.119 1.00 0.00 O ATOM 1061 CB ARG A 76 11.332 2.472 -11.162 1.00 0.00 C ATOM 1062 CG ARG A 76 12.793 2.160 -11.440 1.00 0.00 C ATOM 1063 CD ARG A 76 13.710 2.858 -10.447 1.00 0.00 C ATOM 1064 NE ARG A 76 13.875 4.276 -10.758 1.00 0.00 N ATOM 1065 CZ ARG A 76 14.508 4.722 -11.837 1.00 0.00 C ATOM 1066 NH1 ARG A 76 15.032 3.867 -12.704 1.00 0.00 N ATOM 1067 NH2 ARG A 76 14.618 6.028 -12.051 1.00 0.00 N ATOM 0 H ARG A 76 8.677 1.736 -11.523 1.00 0.00 H new ATOM 0 HA ARG A 76 10.694 3.269 -13.054 1.00 0.00 H new ATOM 0 HB2 ARG A 76 11.260 3.463 -10.713 1.00 0.00 H new ATOM 0 HB3 ARG A 76 10.951 1.761 -10.429 1.00 0.00 H new ATOM 0 HG2 ARG A 76 12.952 1.083 -11.389 1.00 0.00 H new ATOM 0 HG3 ARG A 76 13.047 2.472 -12.453 1.00 0.00 H new ATOM 0 HD2 ARG A 76 13.303 2.752 -9.441 1.00 0.00 H new ATOM 0 HD3 ARG A 76 14.685 2.370 -10.449 1.00 0.00 H new ATOM 0 HE ARG A 76 13.483 4.960 -10.111 1.00 0.00 H new ATOM 0 HH11 ARG A 76 14.950 2.863 -12.543 1.00 0.00 H new ATOM 0 HH12 ARG A 76 15.517 4.213 -13.532 1.00 0.00 H new ATOM 0 HH21 ARG A 76 14.216 6.689 -11.386 1.00 0.00 H new ATOM 0 HH22 ARG A 76 15.104 6.370 -12.880 1.00 0.00 H new ATOM 1081 N GLY A 77 10.027 0.064 -12.776 1.00 0.00 N ATOM 1082 CA GLY A 77 10.196 -1.216 -13.439 1.00 0.00 C ATOM 1083 C GLY A 77 10.807 -2.264 -12.529 1.00 0.00 C ATOM 1084 O GLY A 77 10.701 -3.462 -12.792 1.00 0.00 O ATOM 0 H GLY A 77 9.364 0.061 -12.001 1.00 0.00 H new ATOM 0 HA2 GLY A 77 9.228 -1.568 -13.795 1.00 0.00 H new ATOM 0 HA3 GLY A 77 10.830 -1.087 -14.316 1.00 0.00 H new ATOM 1088 N SER A 78 11.449 -1.812 -11.457 1.00 0.00 N ATOM 1089 CA SER A 78 12.084 -2.719 -10.508 1.00 0.00 C ATOM 1090 C SER A 78 12.006 -2.163 -9.089 1.00 0.00 C ATOM 1091 O SER A 78 11.719 -0.982 -8.889 1.00 0.00 O ATOM 1092 CB SER A 78 13.545 -2.955 -10.895 1.00 0.00 C ATOM 1093 OG SER A 78 13.640 -3.709 -12.091 1.00 0.00 O ATOM 0 H SER A 78 11.543 -0.824 -11.224 1.00 0.00 H new ATOM 0 HA SER A 78 11.549 -3.668 -10.538 1.00 0.00 H new ATOM 0 HB2 SER A 78 14.050 -1.997 -11.024 1.00 0.00 H new ATOM 0 HB3 SER A 78 14.058 -3.480 -10.089 1.00 0.00 H new ATOM 0 HG SER A 78 14.584 -3.845 -12.318 1.00 0.00 H new ATOM 1099 N ILE A 79 12.263 -3.022 -8.109 1.00 0.00 N ATOM 1100 CA ILE A 79 12.223 -2.617 -6.709 1.00 0.00 C ATOM 1101 C ILE A 79 13.622 -2.310 -6.185 1.00 0.00 C ATOM 1102 O ILE A 79 14.528 -3.138 -6.283 1.00 0.00 O ATOM 1103 CB ILE A 79 11.585 -3.706 -5.826 1.00 0.00 C ATOM 1104 CG1 ILE A 79 10.155 -3.994 -6.288 1.00 0.00 C ATOM 1105 CG2 ILE A 79 11.600 -3.280 -4.366 1.00 0.00 C ATOM 1106 CD1 ILE A 79 10.076 -4.977 -7.435 1.00 0.00 C ATOM 0 H ILE A 79 12.501 -4.003 -8.258 1.00 0.00 H new ATOM 0 HA ILE A 79 11.612 -1.715 -6.659 1.00 0.00 H new ATOM 0 HB ILE A 79 12.170 -4.621 -5.923 1.00 0.00 H new ATOM 0 HG12 ILE A 79 9.582 -4.383 -5.447 1.00 0.00 H new ATOM 0 HG13 ILE A 79 9.684 -3.058 -6.589 1.00 0.00 H new ATOM 0 HG21 ILE A 79 11.146 -4.060 -3.755 1.00 0.00 H new ATOM 0 HG22 ILE A 79 12.629 -3.120 -4.044 1.00 0.00 H new ATOM 0 HG23 ILE A 79 11.036 -2.354 -4.251 1.00 0.00 H new ATOM 0 HD11 ILE A 79 9.033 -5.133 -7.709 1.00 0.00 H new ATOM 0 HD12 ILE A 79 10.621 -4.581 -8.292 1.00 0.00 H new ATOM 0 HD13 ILE A 79 10.517 -5.926 -7.132 1.00 0.00 H new ATOM 1118 N ILE A 80 13.790 -1.116 -5.628 1.00 0.00 N ATOM 1119 CA ILE A 80 15.077 -0.700 -5.086 1.00 0.00 C ATOM 1120 C ILE A 80 15.189 -1.049 -3.605 1.00 0.00 C ATOM 1121 O ILE A 80 14.594 -0.386 -2.755 1.00 0.00 O ATOM 1122 CB ILE A 80 15.301 0.813 -5.264 1.00 0.00 C ATOM 1123 CG1 ILE A 80 15.360 1.171 -6.750 1.00 0.00 C ATOM 1124 CG2 ILE A 80 16.578 1.246 -4.558 1.00 0.00 C ATOM 1125 CD1 ILE A 80 15.137 2.641 -7.027 1.00 0.00 C ATOM 0 H ILE A 80 13.050 -0.419 -5.540 1.00 0.00 H new ATOM 0 HA ILE A 80 15.843 -1.240 -5.643 1.00 0.00 H new ATOM 0 HB ILE A 80 14.462 1.345 -4.815 1.00 0.00 H new ATOM 0 HG12 ILE A 80 16.332 0.878 -7.148 1.00 0.00 H new ATOM 0 HG13 ILE A 80 14.608 0.591 -7.285 1.00 0.00 H new ATOM 0 HG21 ILE A 80 16.723 2.318 -4.693 1.00 0.00 H new ATOM 0 HG22 ILE A 80 16.500 1.021 -3.494 1.00 0.00 H new ATOM 0 HG23 ILE A 80 17.427 0.709 -4.981 1.00 0.00 H new ATOM 0 HD11 ILE A 80 15.193 2.821 -8.101 1.00 0.00 H new ATOM 0 HD12 ILE A 80 14.154 2.935 -6.660 1.00 0.00 H new ATOM 0 HD13 ILE A 80 15.904 3.227 -6.520 1.00 0.00 H new ATOM 1137 N ILE A 81 15.956 -2.091 -3.305 1.00 0.00 N ATOM 1138 CA ILE A 81 16.148 -2.526 -1.927 1.00 0.00 C ATOM 1139 C ILE A 81 16.761 -1.415 -1.081 1.00 0.00 C ATOM 1140 O ILE A 81 16.433 -1.265 0.096 1.00 0.00 O ATOM 1141 CB ILE A 81 17.050 -3.772 -1.850 1.00 0.00 C ATOM 1142 CG1 ILE A 81 16.387 -4.953 -2.561 1.00 0.00 C ATOM 1143 CG2 ILE A 81 17.350 -4.120 -0.400 1.00 0.00 C ATOM 1144 CD1 ILE A 81 16.648 -4.986 -4.051 1.00 0.00 C ATOM 0 H ILE A 81 16.455 -2.650 -3.997 1.00 0.00 H new ATOM 0 HA ILE A 81 15.162 -2.777 -1.535 1.00 0.00 H new ATOM 0 HB ILE A 81 17.992 -3.552 -2.353 1.00 0.00 H new ATOM 0 HG12 ILE A 81 16.746 -5.882 -2.117 1.00 0.00 H new ATOM 0 HG13 ILE A 81 15.311 -4.912 -2.390 1.00 0.00 H new ATOM 0 HG21 ILE A 81 17.988 -5.003 -0.362 1.00 0.00 H new ATOM 0 HG22 ILE A 81 17.860 -3.283 0.077 1.00 0.00 H new ATOM 0 HG23 ILE A 81 16.417 -4.324 0.126 1.00 0.00 H new ATOM 0 HD11 ILE A 81 16.148 -5.850 -4.489 1.00 0.00 H new ATOM 0 HD12 ILE A 81 16.264 -4.074 -4.508 1.00 0.00 H new ATOM 0 HD13 ILE A 81 17.721 -5.058 -4.231 1.00 0.00 H new ATOM 1156 N SER A 82 17.650 -0.637 -1.689 1.00 0.00 N ATOM 1157 CA SER A 82 18.311 0.459 -0.991 1.00 0.00 C ATOM 1158 C SER A 82 18.211 1.753 -1.794 1.00 0.00 C ATOM 1159 O SER A 82 18.857 1.923 -2.828 1.00 0.00 O ATOM 1160 CB SER A 82 19.780 0.117 -0.734 1.00 0.00 C ATOM 1161 OG SER A 82 19.942 -0.522 0.520 1.00 0.00 O ATOM 0 H SER A 82 17.929 -0.745 -2.664 1.00 0.00 H new ATOM 0 HA SER A 82 17.807 0.605 -0.035 1.00 0.00 H new ATOM 0 HB2 SER A 82 20.150 -0.533 -1.527 1.00 0.00 H new ATOM 0 HB3 SER A 82 20.379 1.027 -0.762 1.00 0.00 H new ATOM 0 HG SER A 82 20.889 -0.732 0.660 1.00 0.00 H new ATOM 1167 N PRO A 83 17.382 2.688 -1.308 1.00 0.00 N ATOM 1168 CA PRO A 83 17.177 3.983 -1.963 1.00 0.00 C ATOM 1169 C PRO A 83 18.405 4.882 -1.867 1.00 0.00 C ATOM 1170 O PRO A 83 19.103 4.890 -0.853 1.00 0.00 O ATOM 1171 CB PRO A 83 16.006 4.592 -1.188 1.00 0.00 C ATOM 1172 CG PRO A 83 16.063 3.946 0.153 1.00 0.00 C ATOM 1173 CD PRO A 83 16.580 2.553 -0.080 1.00 0.00 C ATOM 0 HA PRO A 83 16.988 3.874 -3.031 1.00 0.00 H new ATOM 0 HB2 PRO A 83 16.103 5.675 -1.110 1.00 0.00 H new ATOM 0 HB3 PRO A 83 15.056 4.392 -1.684 1.00 0.00 H new ATOM 0 HG2 PRO A 83 16.720 4.499 0.825 1.00 0.00 H new ATOM 0 HG3 PRO A 83 15.077 3.924 0.618 1.00 0.00 H new ATOM 0 HD2 PRO A 83 17.183 2.203 0.758 1.00 0.00 H new ATOM 0 HD3 PRO A 83 15.767 1.839 -0.208 1.00 0.00 H new ATOM 1181 N CYS A 84 18.663 5.639 -2.928 1.00 0.00 N ATOM 1182 CA CYS A 84 19.806 6.543 -2.963 1.00 0.00 C ATOM 1183 C CYS A 84 19.893 7.361 -1.678 1.00 0.00 C ATOM 1184 O CYS A 84 18.879 7.654 -1.046 1.00 0.00 O ATOM 1185 CB CYS A 84 19.707 7.477 -4.170 1.00 0.00 C ATOM 1186 SG CYS A 84 21.250 8.368 -4.550 1.00 0.00 S ATOM 0 H CYS A 84 18.095 5.644 -3.775 1.00 0.00 H new ATOM 0 HA CYS A 84 20.711 5.941 -3.051 1.00 0.00 H new ATOM 0 HB2 CYS A 84 19.412 6.895 -5.043 1.00 0.00 H new ATOM 0 HB3 CYS A 84 18.915 8.204 -3.989 1.00 0.00 H new ATOM 0 HG CYS A 84 21.275 8.672 -5.814 1.00 0.00 H new ATOM 1191 N VAL A 85 21.113 7.727 -1.298 1.00 0.00 N ATOM 1192 CA VAL A 85 21.334 8.512 -0.090 1.00 0.00 C ATOM 1193 C VAL A 85 21.608 9.974 -0.426 1.00 0.00 C ATOM 1194 O VAL A 85 21.804 10.801 0.464 1.00 0.00 O ATOM 1195 CB VAL A 85 22.511 7.957 0.734 1.00 0.00 C ATOM 1196 CG1 VAL A 85 22.260 6.505 1.112 1.00 0.00 C ATOM 1197 CG2 VAL A 85 23.814 8.098 -0.038 1.00 0.00 C ATOM 0 H VAL A 85 21.964 7.492 -1.810 1.00 0.00 H new ATOM 0 HA VAL A 85 20.422 8.443 0.502 1.00 0.00 H new ATOM 0 HB VAL A 85 22.595 8.537 1.653 1.00 0.00 H new ATOM 0 HG11 VAL A 85 23.102 6.130 1.694 1.00 0.00 H new ATOM 0 HG12 VAL A 85 21.349 6.436 1.706 1.00 0.00 H new ATOM 0 HG13 VAL A 85 22.149 5.907 0.207 1.00 0.00 H new ATOM 0 HG21 VAL A 85 24.635 7.701 0.559 1.00 0.00 H new ATOM 0 HG22 VAL A 85 23.744 7.543 -0.974 1.00 0.00 H new ATOM 0 HG23 VAL A 85 23.998 9.151 -0.253 1.00 0.00 H new ATOM 1207 N VAL A 86 21.621 10.285 -1.719 1.00 0.00 N ATOM 1208 CA VAL A 86 21.870 11.648 -2.174 1.00 0.00 C ATOM 1209 C VAL A 86 20.574 12.332 -2.594 1.00 0.00 C ATOM 1210 O VAL A 86 20.347 13.501 -2.281 1.00 0.00 O ATOM 1211 CB VAL A 86 22.857 11.673 -3.356 1.00 0.00 C ATOM 1212 CG1 VAL A 86 22.501 12.789 -4.326 1.00 0.00 C ATOM 1213 CG2 VAL A 86 24.285 11.827 -2.855 1.00 0.00 C ATOM 0 H VAL A 86 21.462 9.612 -2.469 1.00 0.00 H new ATOM 0 HA VAL A 86 22.307 12.188 -1.334 1.00 0.00 H new ATOM 0 HB VAL A 86 22.783 10.724 -3.888 1.00 0.00 H new ATOM 0 HG11 VAL A 86 23.209 12.791 -5.154 1.00 0.00 H new ATOM 0 HG12 VAL A 86 21.494 12.629 -4.710 1.00 0.00 H new ATOM 0 HG13 VAL A 86 22.544 13.748 -3.809 1.00 0.00 H new ATOM 0 HG21 VAL A 86 24.969 11.843 -3.704 1.00 0.00 H new ATOM 0 HG22 VAL A 86 24.377 12.759 -2.298 1.00 0.00 H new ATOM 0 HG23 VAL A 86 24.534 10.989 -2.204 1.00 0.00 H new ATOM 1223 N CYS A 87 19.726 11.596 -3.304 1.00 0.00 N ATOM 1224 CA CYS A 87 18.452 12.131 -3.768 1.00 0.00 C ATOM 1225 C CYS A 87 17.286 11.471 -3.036 1.00 0.00 C ATOM 1226 O CYS A 87 16.150 11.941 -3.105 1.00 0.00 O ATOM 1227 CB CYS A 87 18.305 11.921 -5.276 1.00 0.00 C ATOM 1228 SG CYS A 87 18.399 10.178 -5.797 1.00 0.00 S ATOM 0 H CYS A 87 19.898 10.627 -3.571 1.00 0.00 H new ATOM 0 HA CYS A 87 18.436 13.200 -3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 87 17.349 12.334 -5.598 1.00 0.00 H new ATOM 0 HB3 CYS A 87 19.085 12.485 -5.788 1.00 0.00 H new ATOM 0 HG CYS A 87 19.216 10.069 -6.802 1.00 0.00 H new ATOM 1233 N ARG A 88 17.577 10.380 -2.334 1.00 0.00 N ATOM 1234 CA ARG A 88 16.554 9.656 -1.590 1.00 0.00 C ATOM 1235 C ARG A 88 15.495 9.089 -2.532 1.00 0.00 C ATOM 1236 O ARG A 88 14.298 9.173 -2.260 1.00 0.00 O ATOM 1237 CB ARG A 88 15.896 10.575 -0.560 1.00 0.00 C ATOM 1238 CG ARG A 88 16.650 10.651 0.758 1.00 0.00 C ATOM 1239 CD ARG A 88 17.983 11.365 0.596 1.00 0.00 C ATOM 1240 NE ARG A 88 17.854 12.810 0.764 1.00 0.00 N ATOM 1241 CZ ARG A 88 18.877 13.613 1.032 1.00 0.00 C ATOM 1242 NH1 ARG A 88 20.099 13.114 1.163 1.00 0.00 N ATOM 1243 NH2 ARG A 88 18.680 14.918 1.171 1.00 0.00 N ATOM 0 H ARG A 88 18.512 9.979 -2.265 1.00 0.00 H new ATOM 0 HA ARG A 88 17.036 8.827 -1.072 1.00 0.00 H new ATOM 0 HB2 ARG A 88 15.814 11.577 -0.980 1.00 0.00 H new ATOM 0 HB3 ARG A 88 14.882 10.225 -0.369 1.00 0.00 H new ATOM 0 HG2 ARG A 88 16.043 11.175 1.496 1.00 0.00 H new ATOM 0 HG3 ARG A 88 16.819 9.644 1.140 1.00 0.00 H new ATOM 0 HD2 ARG A 88 18.693 10.977 1.326 1.00 0.00 H new ATOM 0 HD3 ARG A 88 18.392 11.150 -0.391 1.00 0.00 H new ATOM 0 HE ARG A 88 16.927 13.225 0.670 1.00 0.00 H new ATOM 0 HH11 ARG A 88 20.254 12.111 1.058 1.00 0.00 H new ATOM 0 HH12 ARG A 88 20.883 13.733 1.369 1.00 0.00 H new ATOM 0 HH21 ARG A 88 17.742 15.306 1.072 1.00 0.00 H new ATOM 0 HH22 ARG A 88 19.467 15.533 1.377 1.00 0.00 H new ATOM 1257 N GLY A 89 15.946 8.513 -3.642 1.00 0.00 N ATOM 1258 CA GLY A 89 15.025 7.942 -4.608 1.00 0.00 C ATOM 1259 C GLY A 89 14.210 8.998 -5.327 1.00 0.00 C ATOM 1260 O GLY A 89 13.011 8.826 -5.545 1.00 0.00 O ATOM 0 H GLY A 89 16.932 8.431 -3.890 1.00 0.00 H new ATOM 0 HA2 GLY A 89 15.585 7.360 -5.339 1.00 0.00 H new ATOM 0 HA3 GLY A 89 14.352 7.252 -4.099 1.00 0.00 H new ATOM 1264 N ALA A 90 14.862 10.096 -5.697 1.00 0.00 N ATOM 1265 CA ALA A 90 14.191 11.185 -6.396 1.00 0.00 C ATOM 1266 C ALA A 90 14.675 11.291 -7.838 1.00 0.00 C ATOM 1267 O ALA A 90 13.903 11.616 -8.740 1.00 0.00 O ATOM 1268 CB ALA A 90 14.414 12.499 -5.664 1.00 0.00 C ATOM 0 H ALA A 90 15.855 10.255 -5.524 1.00 0.00 H new ATOM 0 HA ALA A 90 13.123 10.969 -6.414 1.00 0.00 H new ATOM 0 HB1 ALA A 90 13.907 13.303 -6.197 1.00 0.00 H new ATOM 0 HB2 ALA A 90 14.013 12.425 -4.653 1.00 0.00 H new ATOM 0 HB3 ALA A 90 15.482 12.712 -5.616 1.00 0.00 H new ATOM 1274 N GLY A 91 15.958 11.017 -8.049 1.00 0.00 N ATOM 1275 CA GLY A 91 16.523 11.089 -9.384 1.00 0.00 C ATOM 1276 C GLY A 91 17.215 12.411 -9.650 1.00 0.00 C ATOM 1277 O GLY A 91 18.033 12.517 -10.563 1.00 0.00 O ATOM 0 H GLY A 91 16.617 10.746 -7.319 1.00 0.00 H new ATOM 0 HA2 GLY A 91 17.236 10.276 -9.518 1.00 0.00 H new ATOM 0 HA3 GLY A 91 15.731 10.943 -10.119 1.00 0.00 H new ATOM 1281 N GLN A 92 16.884 13.422 -8.853 1.00 0.00 N ATOM 1282 CA GLN A 92 17.478 14.744 -9.009 1.00 0.00 C ATOM 1283 C GLN A 92 18.167 15.187 -7.723 1.00 0.00 C ATOM 1284 O GLN A 92 17.793 14.764 -6.630 1.00 0.00 O ATOM 1285 CB GLN A 92 16.409 15.763 -9.406 1.00 0.00 C ATOM 1286 CG GLN A 92 16.164 15.836 -10.905 1.00 0.00 C ATOM 1287 CD GLN A 92 15.141 14.823 -11.379 1.00 0.00 C ATOM 1288 OE1 GLN A 92 15.602 13.619 -11.697 1.00 0.00 O flip ATOM 1289 NE2 GLN A 92 13.948 15.118 -11.458 1.00 0.00 N flip ATOM 0 H GLN A 92 16.208 13.351 -8.093 1.00 0.00 H new ATOM 0 HA GLN A 92 18.227 14.687 -9.799 1.00 0.00 H new ATOM 0 HB2 GLN A 92 15.474 15.510 -8.905 1.00 0.00 H new ATOM 0 HB3 GLN A 92 16.707 16.748 -9.047 1.00 0.00 H new ATOM 0 HG2 GLN A 92 15.825 16.839 -11.165 1.00 0.00 H new ATOM 0 HG3 GLN A 92 17.104 15.671 -11.431 1.00 0.00 H new ATOM 0 HE21 GLN A 92 13.636 16.055 -11.204 1.00 0.00 H new ATOM 0 HE22 GLN A 92 13.271 14.425 -11.778 1.00 0.00 H new ATOM 1298 N ALA A 93 19.176 16.041 -7.861 1.00 0.00 N ATOM 1299 CA ALA A 93 19.916 16.543 -6.710 1.00 0.00 C ATOM 1300 C ALA A 93 20.659 17.830 -7.053 1.00 0.00 C ATOM 1301 O ALA A 93 20.559 18.338 -8.170 1.00 0.00 O ATOM 1302 CB ALA A 93 20.889 15.487 -6.208 1.00 0.00 C ATOM 0 H ALA A 93 19.500 16.400 -8.759 1.00 0.00 H new ATOM 0 HA ALA A 93 19.201 16.768 -5.919 1.00 0.00 H new ATOM 0 HB1 ALA A 93 21.435 15.875 -5.348 1.00 0.00 H new ATOM 0 HB2 ALA A 93 20.337 14.594 -5.915 1.00 0.00 H new ATOM 0 HB3 ALA A 93 21.593 15.234 -7.001 1.00 0.00 H new ATOM 1308 N LYS A 94 21.404 18.353 -6.086 1.00 0.00 N ATOM 1309 CA LYS A 94 22.165 19.581 -6.284 1.00 0.00 C ATOM 1310 C LYS A 94 23.567 19.274 -6.800 1.00 0.00 C ATOM 1311 O LYS A 94 24.397 18.725 -6.077 1.00 0.00 O ATOM 1312 CB LYS A 94 22.252 20.369 -4.975 1.00 0.00 C ATOM 1313 CG LYS A 94 22.766 19.548 -3.805 1.00 0.00 C ATOM 1314 CD LYS A 94 21.626 19.019 -2.952 1.00 0.00 C ATOM 1315 CE LYS A 94 21.153 20.058 -1.946 1.00 0.00 C ATOM 1316 NZ LYS A 94 22.189 20.344 -0.916 1.00 0.00 N ATOM 0 H LYS A 94 21.497 17.945 -5.156 1.00 0.00 H new ATOM 0 HA LYS A 94 21.647 20.184 -7.029 1.00 0.00 H new ATOM 0 HB2 LYS A 94 22.907 21.228 -5.121 1.00 0.00 H new ATOM 0 HB3 LYS A 94 21.264 20.759 -4.729 1.00 0.00 H new ATOM 0 HG2 LYS A 94 23.360 18.714 -4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 94 23.427 20.161 -3.192 1.00 0.00 H new ATOM 0 HD2 LYS A 94 20.795 18.728 -3.594 1.00 0.00 H new ATOM 0 HD3 LYS A 94 21.951 18.122 -2.425 1.00 0.00 H new ATOM 0 HE2 LYS A 94 20.897 20.979 -2.469 1.00 0.00 H new ATOM 0 HE3 LYS A 94 20.244 19.705 -1.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 21.734 20.726 -0.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 22.692 19.466 -0.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 22.866 21.040 -1.289 1.00 0.00 H new