USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 418 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 75 ASN :FLIP amide:sc= 0 F(o=-1.8,f=-0.61) USER MOD Set 1.2: A 86 GLN :FLIP amide:sc= -0.615 F(o=-1.8,f=-0.61) USER MOD Set 2.1: A 31 CYS SG : rot 145:sc= 0.271 USER MOD Set 2.2: A 34 CYS SG : rot -56:sc= 0.94 USER MOD Set 2.3: A 56 CYS SG : rot 116:sc= -0.0149 USER MOD Set 2.4: A 57 MET CE :methyl 154:sc= -1.82 (180deg=-2.04!) USER MOD Set 2.5: A 67 CYS SG : rot -63:sc= 0.143 USER MOD Single : A 26 SER OG : rot 13:sc= 0.355 USER MOD Single : A 36 LYS NZ :NH3+ -179:sc= 0.621 (180deg=0.621) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 58 ASN :FLIP amide:sc= -0.822 F(o=-2.4,f=-0.82) USER MOD Single : A 59 ASN : amide:sc= 0.23 K(o=0.23,f=-4.5!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= -4.17 X(o=-4.2,f=-3.9!) USER MOD Single : A 73 MET CE :methyl 179:sc= -2.5 (180deg=-2.66) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 79 ASN :FLIP amide:sc= 0.928 F(o=-0.21,f=0.93) USER MOD ----------------------------------------------------------------- ATOM 366 N SER A 26 4.255 -12.384 -0.748 1.00 72.13 N ATOM 367 CA SER A 26 3.073 -11.821 -1.393 1.00 5.40 C ATOM 368 C SER A 26 3.107 -10.297 -1.355 1.00 53.23 C ATOM 369 O SER A 26 3.610 -9.700 -0.403 1.00 52.24 O ATOM 370 CB SER A 26 1.803 -12.333 -0.711 1.00 53.11 C ATOM 371 OG SER A 26 2.108 -13.303 0.274 1.00 2.11 O ATOM 0 HA SER A 26 3.071 -12.140 -2.435 1.00 5.40 H new ATOM 0 HB2 SER A 26 1.272 -11.499 -0.252 1.00 53.11 H new ATOM 0 HB3 SER A 26 1.135 -12.765 -1.456 1.00 53.11 H new ATOM 0 HG SER A 26 3.071 -13.293 0.456 1.00 2.11 H new ATOM 377 N ALA A 27 2.568 -9.673 -2.398 1.00 71.22 N ATOM 378 CA ALA A 27 2.534 -8.218 -2.484 1.00 4.33 C ATOM 379 C ALA A 27 1.103 -7.709 -2.614 1.00 20.43 C ATOM 380 O ALA A 27 0.194 -8.466 -2.958 1.00 10.14 O ATOM 381 CB ALA A 27 3.375 -7.740 -3.658 1.00 14.33 C ATOM 0 H ALA A 27 2.149 -10.153 -3.195 1.00 71.22 H new ATOM 0 HA ALA A 27 2.953 -7.814 -1.562 1.00 4.33 H new ATOM 0 HB1 ALA A 27 3.341 -6.652 -3.711 1.00 14.33 H new ATOM 0 HB2 ALA A 27 4.407 -8.065 -3.523 1.00 14.33 H new ATOM 0 HB3 ALA A 27 2.981 -8.161 -4.583 1.00 14.33 H new ATOM 387 N TRP A 28 0.909 -6.425 -2.337 1.00 2.02 N ATOM 388 CA TRP A 28 -0.414 -5.817 -2.423 1.00 14.23 C ATOM 389 C TRP A 28 -0.547 -4.982 -3.692 1.00 63.22 C ATOM 390 O TRP A 28 0.316 -4.161 -4.001 1.00 63.54 O ATOM 391 CB TRP A 28 -0.676 -4.943 -1.195 1.00 34.51 C ATOM 392 CG TRP A 28 -1.142 -5.721 -0.001 1.00 4.34 C ATOM 393 CD1 TRP A 28 -0.456 -5.922 1.164 1.00 61.51 C ATOM 394 CD2 TRP A 28 -2.392 -6.404 0.143 1.00 50.31 C ATOM 395 NE1 TRP A 28 -1.207 -6.689 2.024 1.00 41.52 N ATOM 396 CE2 TRP A 28 -2.397 -6.996 1.422 1.00 64.44 C ATOM 397 CE3 TRP A 28 -3.507 -6.570 -0.682 1.00 31.51 C ATOM 398 CZ2 TRP A 28 -3.476 -7.742 1.890 1.00 63.03 C ATOM 399 CZ3 TRP A 28 -4.576 -7.312 -0.215 1.00 11.33 C ATOM 400 CH2 TRP A 28 -4.554 -7.890 1.061 1.00 54.00 C ATOM 0 H TRP A 28 1.650 -5.785 -2.051 1.00 2.02 H new ATOM 0 HA TRP A 28 -1.153 -6.617 -2.457 1.00 14.23 H new ATOM 0 HB2 TRP A 28 0.238 -4.408 -0.937 1.00 34.51 H new ATOM 0 HB3 TRP A 28 -1.425 -4.192 -1.445 1.00 34.51 H new ATOM 0 HD1 TRP A 28 0.530 -5.536 1.378 1.00 61.51 H new ATOM 0 HE1 TRP A 28 -0.923 -6.982 2.959 1.00 41.52 H new ATOM 0 HE3 TRP A 28 -3.533 -6.127 -1.667 1.00 31.51 H new ATOM 0 HZ2 TRP A 28 -3.462 -8.188 2.873 1.00 63.03 H new ATOM 0 HZ3 TRP A 28 -5.443 -7.448 -0.845 1.00 11.33 H new ATOM 0 HH2 TRP A 28 -5.405 -8.464 1.397 1.00 54.00 H new ATOM 411 N VAL A 29 -1.635 -5.199 -4.425 1.00 62.00 N ATOM 412 CA VAL A 29 -1.883 -4.466 -5.661 1.00 44.23 C ATOM 413 C VAL A 29 -3.299 -3.903 -5.693 1.00 23.01 C ATOM 414 O VAL A 29 -4.247 -4.557 -5.258 1.00 21.41 O ATOM 415 CB VAL A 29 -1.670 -5.362 -6.896 1.00 71.23 C ATOM 416 CG1 VAL A 29 -0.187 -5.576 -7.151 1.00 5.52 C ATOM 417 CG2 VAL A 29 -2.387 -6.691 -6.720 1.00 71.41 C ATOM 0 H VAL A 29 -2.358 -5.876 -4.184 1.00 62.00 H new ATOM 0 HA VAL A 29 -1.169 -3.643 -5.690 1.00 44.23 H new ATOM 0 HB VAL A 29 -2.094 -4.859 -7.765 1.00 71.23 H new ATOM 0 HG11 VAL A 29 -0.056 -6.211 -8.027 1.00 5.52 H new ATOM 0 HG12 VAL A 29 0.295 -4.614 -7.325 1.00 5.52 H new ATOM 0 HG13 VAL A 29 0.266 -6.057 -6.284 1.00 5.52 H new ATOM 0 HG21 VAL A 29 -2.226 -7.311 -7.602 1.00 71.41 H new ATOM 0 HG22 VAL A 29 -1.995 -7.202 -5.840 1.00 71.41 H new ATOM 0 HG23 VAL A 29 -3.455 -6.514 -6.591 1.00 71.41 H new ATOM 427 N ARG A 30 -3.435 -2.687 -6.210 1.00 41.43 N ATOM 428 CA ARG A 30 -4.737 -2.035 -6.298 1.00 42.52 C ATOM 429 C ARG A 30 -5.231 -2.002 -7.741 1.00 73.13 C ATOM 430 O ARG A 30 -4.449 -1.815 -8.673 1.00 51.24 O ATOM 431 CB ARG A 30 -4.656 -0.613 -5.741 1.00 73.14 C ATOM 432 CG ARG A 30 -6.006 0.078 -5.639 1.00 35.12 C ATOM 433 CD ARG A 30 -5.958 1.484 -6.218 1.00 61.54 C ATOM 434 NE ARG A 30 -5.688 1.476 -7.653 1.00 63.52 N ATOM 435 CZ ARG A 30 -5.214 2.523 -8.317 1.00 54.32 C ATOM 436 NH1 ARG A 30 -4.958 3.657 -7.679 1.00 64.43 N ATOM 437 NH2 ARG A 30 -4.993 2.438 -9.623 1.00 72.15 N ATOM 0 H ARG A 30 -2.660 -2.133 -6.574 1.00 41.43 H new ATOM 0 HA ARG A 30 -5.446 -2.611 -5.703 1.00 42.52 H new ATOM 0 HB2 ARG A 30 -4.198 -0.644 -4.753 1.00 73.14 H new ATOM 0 HB3 ARG A 30 -4.000 -0.019 -6.378 1.00 73.14 H new ATOM 0 HG2 ARG A 30 -6.757 -0.509 -6.168 1.00 35.12 H new ATOM 0 HG3 ARG A 30 -6.314 0.124 -4.595 1.00 35.12 H new ATOM 0 HD2 ARG A 30 -6.907 1.986 -6.031 1.00 61.54 H new ATOM 0 HD3 ARG A 30 -5.187 2.060 -5.707 1.00 61.54 H new ATOM 0 HE ARG A 30 -5.874 0.619 -8.174 1.00 63.52 H new ATOM 0 HH11 ARG A 30 -5.125 3.726 -6.675 1.00 64.43 H new ATOM 0 HH12 ARG A 30 -4.594 4.460 -8.192 1.00 64.43 H new ATOM 0 HH21 ARG A 30 -5.187 1.567 -10.118 1.00 72.15 H new ATOM 0 HH22 ARG A 30 -4.629 3.243 -10.132 1.00 72.15 H new ATOM 451 N CYS A 31 -6.536 -2.183 -7.918 1.00 4.11 N ATOM 452 CA CYS A 31 -7.136 -2.175 -9.247 1.00 21.33 C ATOM 453 C CYS A 31 -7.266 -0.750 -9.775 1.00 61.53 C ATOM 454 O CYS A 31 -7.662 0.159 -9.047 1.00 75.30 O ATOM 455 CB CYS A 31 -8.510 -2.846 -9.212 1.00 62.12 C ATOM 456 SG CYS A 31 -9.293 -3.021 -10.848 1.00 20.53 S ATOM 0 H CYS A 31 -7.198 -2.337 -7.157 1.00 4.11 H new ATOM 0 HA CYS A 31 -6.484 -2.734 -9.918 1.00 21.33 H new ATOM 0 HB2 CYS A 31 -8.409 -3.833 -8.762 1.00 62.12 H new ATOM 0 HB3 CYS A 31 -9.169 -2.267 -8.565 1.00 62.12 H new ATOM 0 HG CYS A 31 -9.972 -4.129 -10.888 1.00 20.53 H new ATOM 461 N ASP A 32 -6.932 -0.564 -11.047 1.00 12.42 N ATOM 462 CA ASP A 32 -7.012 0.749 -11.675 1.00 55.31 C ATOM 463 C ASP A 32 -8.328 0.912 -12.429 1.00 42.04 C ATOM 464 O ASP A 32 -8.392 1.607 -13.444 1.00 32.21 O ATOM 465 CB ASP A 32 -5.834 0.956 -12.629 1.00 33.33 C ATOM 466 CG ASP A 32 -5.369 2.398 -12.669 1.00 52.42 C ATOM 467 OD1 ASP A 32 -6.228 3.298 -12.781 1.00 61.35 O ATOM 468 OD2 ASP A 32 -4.144 2.629 -12.587 1.00 63.13 O ATOM 0 H ASP A 32 -6.603 -1.307 -11.664 1.00 12.42 H new ATOM 0 HA ASP A 32 -6.969 1.503 -10.889 1.00 55.31 H new ATOM 0 HB2 ASP A 32 -5.005 0.318 -12.322 1.00 33.33 H new ATOM 0 HB3 ASP A 32 -6.123 0.642 -13.632 1.00 33.33 H new ATOM 473 N ASP A 33 -9.374 0.264 -11.929 1.00 62.22 N ATOM 474 CA ASP A 33 -10.689 0.335 -12.556 1.00 54.23 C ATOM 475 C ASP A 33 -11.785 0.491 -11.506 1.00 3.34 C ATOM 476 O ASP A 33 -12.727 1.265 -11.684 1.00 5.55 O ATOM 477 CB ASP A 33 -10.945 -0.916 -13.397 1.00 72.41 C ATOM 478 CG ASP A 33 -12.083 -0.728 -14.383 1.00 35.34 C ATOM 479 OD1 ASP A 33 -12.077 0.286 -15.110 1.00 52.40 O ATOM 480 OD2 ASP A 33 -12.979 -1.597 -14.425 1.00 61.34 O ATOM 0 H ASP A 33 -9.337 -0.317 -11.091 1.00 62.22 H new ATOM 0 HA ASP A 33 -10.707 1.210 -13.206 1.00 54.23 H new ATOM 0 HB2 ASP A 33 -10.037 -1.177 -13.940 1.00 72.41 H new ATOM 0 HB3 ASP A 33 -11.174 -1.753 -12.738 1.00 72.41 H new ATOM 485 N CYS A 34 -11.656 -0.250 -10.410 1.00 44.10 N ATOM 486 CA CYS A 34 -12.634 -0.197 -9.331 1.00 35.14 C ATOM 487 C CYS A 34 -11.985 0.268 -8.030 1.00 72.00 C ATOM 488 O CYS A 34 -12.671 0.546 -7.046 1.00 3.11 O ATOM 489 CB CYS A 34 -13.278 -1.570 -9.130 1.00 23.32 C ATOM 490 SG CYS A 34 -12.124 -2.855 -8.550 1.00 55.24 S ATOM 0 H CYS A 34 -10.883 -0.895 -10.246 1.00 44.10 H new ATOM 0 HA CYS A 34 -13.405 0.522 -9.609 1.00 35.14 H new ATOM 0 HB2 CYS A 34 -14.092 -1.476 -8.411 1.00 23.32 H new ATOM 0 HB3 CYS A 34 -13.721 -1.893 -10.072 1.00 23.32 H new ATOM 0 HG CYS A 34 -11.121 -2.941 -9.373 1.00 55.24 H new ATOM 495 N PHE A 35 -10.659 0.351 -8.034 1.00 24.21 N ATOM 496 CA PHE A 35 -9.916 0.780 -6.855 1.00 54.13 C ATOM 497 C PHE A 35 -10.152 -0.171 -5.686 1.00 75.35 C ATOM 498 O PHE A 35 -10.812 0.181 -4.708 1.00 25.34 O ATOM 499 CB PHE A 35 -10.323 2.202 -6.461 1.00 73.21 C ATOM 500 CG PHE A 35 -10.179 3.198 -7.576 1.00 23.02 C ATOM 501 CD1 PHE A 35 -8.926 3.559 -8.044 1.00 23.31 C ATOM 502 CD2 PHE A 35 -11.298 3.775 -8.155 1.00 44.33 C ATOM 503 CE1 PHE A 35 -8.790 4.474 -9.070 1.00 50.03 C ATOM 504 CE2 PHE A 35 -11.168 4.690 -9.183 1.00 71.10 C ATOM 505 CZ PHE A 35 -9.913 5.042 -9.640 1.00 21.52 C ATOM 0 H PHE A 35 -10.077 0.127 -8.841 1.00 24.21 H new ATOM 0 HA PHE A 35 -8.854 0.767 -7.101 1.00 54.13 H new ATOM 0 HB2 PHE A 35 -11.359 2.194 -6.123 1.00 73.21 H new ATOM 0 HB3 PHE A 35 -9.715 2.524 -5.616 1.00 73.21 H new ATOM 0 HD1 PHE A 35 -8.044 3.120 -7.601 1.00 23.31 H new ATOM 0 HD2 PHE A 35 -12.282 3.507 -7.799 1.00 44.33 H new ATOM 0 HE1 PHE A 35 -7.807 4.745 -9.426 1.00 50.03 H new ATOM 0 HE2 PHE A 35 -12.048 5.130 -9.629 1.00 71.10 H new ATOM 0 HZ PHE A 35 -9.810 5.759 -10.441 1.00 21.52 H new ATOM 515 N LYS A 36 -9.609 -1.378 -5.795 1.00 11.03 N ATOM 516 CA LYS A 36 -9.759 -2.383 -4.748 1.00 11.41 C ATOM 517 C LYS A 36 -8.436 -3.096 -4.485 1.00 51.04 C ATOM 518 O LYS A 36 -7.669 -3.361 -5.411 1.00 11.23 O ATOM 519 CB LYS A 36 -10.831 -3.401 -5.140 1.00 44.43 C ATOM 520 CG LYS A 36 -11.234 -4.327 -4.006 1.00 31.32 C ATOM 521 CD LYS A 36 -11.837 -3.555 -2.843 1.00 61.12 C ATOM 522 CE LYS A 36 -13.072 -2.777 -3.272 1.00 21.45 C ATOM 523 NZ LYS A 36 -12.858 -1.307 -3.188 1.00 35.34 N ATOM 0 H LYS A 36 -9.060 -1.685 -6.598 1.00 11.03 H new ATOM 0 HA LYS A 36 -10.066 -1.876 -3.833 1.00 11.41 H new ATOM 0 HB2 LYS A 36 -11.714 -2.868 -5.494 1.00 44.43 H new ATOM 0 HB3 LYS A 36 -10.464 -4.000 -5.974 1.00 44.43 H new ATOM 0 HG2 LYS A 36 -11.955 -5.059 -4.371 1.00 31.32 H new ATOM 0 HG3 LYS A 36 -10.362 -4.883 -3.662 1.00 31.32 H new ATOM 0 HD2 LYS A 36 -12.101 -4.247 -2.043 1.00 61.12 H new ATOM 0 HD3 LYS A 36 -11.095 -2.867 -2.437 1.00 61.12 H new ATOM 0 HE2 LYS A 36 -13.335 -3.048 -4.295 1.00 21.45 H new ATOM 0 HE3 LYS A 36 -13.915 -3.058 -2.641 1.00 21.45 H new ATOM 0 HZ1 LYS A 36 -13.728 -0.813 -3.472 1.00 35.34 H new ATOM 0 HZ2 LYS A 36 -12.615 -1.047 -2.211 1.00 35.34 H new ATOM 0 HZ3 LYS A 36 -12.081 -1.033 -3.822 1.00 35.34 H new ATOM 537 N TRP A 37 -8.177 -3.404 -3.221 1.00 22.22 N ATOM 538 CA TRP A 37 -6.948 -4.090 -2.837 1.00 53.42 C ATOM 539 C TRP A 37 -6.999 -5.562 -3.230 1.00 55.43 C ATOM 540 O TRP A 37 -8.049 -6.199 -3.147 1.00 2.14 O ATOM 541 CB TRP A 37 -6.715 -3.958 -1.331 1.00 41.41 C ATOM 542 CG TRP A 37 -5.853 -2.789 -0.963 1.00 15.42 C ATOM 543 CD1 TRP A 37 -6.116 -1.844 -0.012 1.00 50.13 C ATOM 544 CD2 TRP A 37 -4.590 -2.440 -1.540 1.00 13.53 C ATOM 545 NE1 TRP A 37 -5.092 -0.928 0.037 1.00 42.24 N ATOM 546 CE2 TRP A 37 -4.143 -1.272 -0.890 1.00 24.41 C ATOM 547 CE3 TRP A 37 -3.791 -3.001 -2.539 1.00 64.45 C ATOM 548 CZ2 TRP A 37 -2.936 -0.657 -1.212 1.00 24.45 C ATOM 549 CZ3 TRP A 37 -2.594 -2.390 -2.858 1.00 10.12 C ATOM 550 CH2 TRP A 37 -2.175 -1.229 -2.195 1.00 13.12 C ATOM 0 H TRP A 37 -8.801 -3.190 -2.443 1.00 22.22 H new ATOM 0 HA TRP A 37 -6.119 -3.621 -3.368 1.00 53.42 H new ATOM 0 HB2 TRP A 37 -7.678 -3.863 -0.829 1.00 41.41 H new ATOM 0 HB3 TRP A 37 -6.252 -4.873 -0.961 1.00 41.41 H new ATOM 0 HD1 TRP A 37 -6.999 -1.820 0.610 1.00 50.13 H new ATOM 0 HE1 TRP A 37 -5.046 -0.123 0.662 1.00 42.24 H new ATOM 0 HE3 TRP A 37 -4.104 -3.898 -3.053 1.00 64.45 H new ATOM 0 HZ2 TRP A 37 -2.612 0.239 -0.704 1.00 24.45 H new ATOM 0 HZ3 TRP A 37 -1.971 -2.814 -3.631 1.00 10.12 H new ATOM 0 HH2 TRP A 37 -1.232 -0.776 -2.465 1.00 13.12 H new ATOM 561 N ARG A 38 -5.859 -6.095 -3.657 1.00 63.13 N ATOM 562 CA ARG A 38 -5.776 -7.493 -4.064 1.00 34.30 C ATOM 563 C ARG A 38 -4.409 -8.078 -3.723 1.00 13.04 C ATOM 564 O ARG A 38 -3.376 -7.551 -4.137 1.00 43.34 O ATOM 565 CB ARG A 38 -6.040 -7.626 -5.565 1.00 2.42 C ATOM 566 CG ARG A 38 -6.409 -9.037 -5.996 1.00 35.24 C ATOM 567 CD ARG A 38 -7.682 -9.512 -5.311 1.00 41.30 C ATOM 568 NE ARG A 38 -8.733 -9.832 -6.272 1.00 35.42 N ATOM 569 CZ ARG A 38 -9.555 -8.927 -6.792 1.00 13.43 C ATOM 570 NH1 ARG A 38 -9.445 -7.651 -6.445 1.00 32.44 N ATOM 571 NH2 ARG A 38 -10.487 -9.295 -7.661 1.00 0.43 N ATOM 0 H ARG A 38 -4.981 -5.581 -3.730 1.00 63.13 H new ATOM 0 HA ARG A 38 -6.537 -8.050 -3.518 1.00 34.30 H new ATOM 0 HB2 ARG A 38 -6.846 -6.947 -5.845 1.00 2.42 H new ATOM 0 HB3 ARG A 38 -5.152 -7.309 -6.111 1.00 2.42 H new ATOM 0 HG2 ARG A 38 -6.544 -9.065 -7.077 1.00 35.24 H new ATOM 0 HG3 ARG A 38 -5.591 -9.717 -5.759 1.00 35.24 H new ATOM 0 HD2 ARG A 38 -7.462 -10.393 -4.708 1.00 41.30 H new ATOM 0 HD3 ARG A 38 -8.037 -8.739 -4.629 1.00 41.30 H new ATOM 0 HE ARG A 38 -8.842 -10.804 -6.560 1.00 35.42 H new ATOM 0 HH11 ARG A 38 -8.729 -7.364 -5.778 1.00 32.44 H new ATOM 0 HH12 ARG A 38 -10.077 -6.957 -6.845 1.00 32.44 H new ATOM 0 HH21 ARG A 38 -10.574 -10.275 -7.931 1.00 0.43 H new ATOM 0 HH22 ARG A 38 -11.117 -8.598 -8.059 1.00 0.43 H new ATOM 585 N ARG A 39 -4.410 -9.169 -2.964 1.00 3.44 N ATOM 586 CA ARG A 39 -3.170 -9.824 -2.565 1.00 14.43 C ATOM 587 C ARG A 39 -2.714 -10.818 -3.629 1.00 54.12 C ATOM 588 O ARG A 39 -3.457 -11.725 -4.004 1.00 42.11 O ATOM 589 CB ARG A 39 -3.354 -10.541 -1.227 1.00 64.11 C ATOM 590 CG ARG A 39 -2.109 -10.535 -0.355 1.00 64.10 C ATOM 591 CD ARG A 39 -1.943 -11.851 0.389 1.00 60.44 C ATOM 592 NE ARG A 39 -0.853 -11.798 1.359 1.00 40.42 N ATOM 593 CZ ARG A 39 -0.275 -12.877 1.874 1.00 13.13 C ATOM 594 NH1 ARG A 39 -0.680 -14.087 1.515 1.00 64.45 N ATOM 595 NH2 ARG A 39 0.712 -12.747 2.752 1.00 2.33 N ATOM 0 H ARG A 39 -5.256 -9.618 -2.613 1.00 3.44 H new ATOM 0 HA ARG A 39 -2.403 -9.058 -2.455 1.00 14.43 H new ATOM 0 HB2 ARG A 39 -4.171 -10.069 -0.681 1.00 64.11 H new ATOM 0 HB3 ARG A 39 -3.650 -11.573 -1.415 1.00 64.11 H new ATOM 0 HG2 ARG A 39 -1.231 -10.353 -0.974 1.00 64.10 H new ATOM 0 HG3 ARG A 39 -2.169 -9.716 0.362 1.00 64.10 H new ATOM 0 HD2 ARG A 39 -2.873 -12.097 0.902 1.00 60.44 H new ATOM 0 HD3 ARG A 39 -1.752 -12.651 -0.327 1.00 60.44 H new ATOM 0 HE ARG A 39 -0.517 -10.882 1.657 1.00 40.42 H new ATOM 0 HH11 ARG A 39 -1.438 -14.192 0.841 1.00 64.45 H new ATOM 0 HH12 ARG A 39 -0.233 -14.913 1.913 1.00 64.45 H new ATOM 0 HH21 ARG A 39 1.027 -11.818 3.031 1.00 2.33 H new ATOM 0 HH22 ARG A 39 1.156 -13.576 3.147 1.00 2.33 H new ATOM 609 N ILE A 40 -1.489 -10.640 -4.112 1.00 0.23 N ATOM 610 CA ILE A 40 -0.934 -11.521 -5.132 1.00 33.44 C ATOM 611 C ILE A 40 0.423 -12.069 -4.705 1.00 42.52 C ATOM 612 O ILE A 40 1.153 -11.454 -3.928 1.00 0.23 O ATOM 613 CB ILE A 40 -0.781 -10.795 -6.481 1.00 53.42 C ATOM 614 CG1 ILE A 40 0.399 -9.822 -6.431 1.00 15.15 C ATOM 615 CG2 ILE A 40 -2.065 -10.060 -6.835 1.00 53.10 C ATOM 616 CD1 ILE A 40 0.547 -8.985 -7.682 1.00 12.11 C ATOM 0 H ILE A 40 -0.862 -9.893 -3.813 1.00 0.23 H new ATOM 0 HA ILE A 40 -1.635 -12.347 -5.251 1.00 33.44 H new ATOM 0 HB ILE A 40 -0.584 -11.536 -7.255 1.00 53.42 H new ATOM 0 HG12 ILE A 40 0.277 -9.160 -5.573 1.00 15.15 H new ATOM 0 HG13 ILE A 40 1.318 -10.386 -6.271 1.00 15.15 H new ATOM 0 HG21 ILE A 40 -1.941 -9.552 -7.791 1.00 53.10 H new ATOM 0 HG22 ILE A 40 -2.885 -10.774 -6.907 1.00 53.10 H new ATOM 0 HG23 ILE A 40 -2.290 -9.327 -6.061 1.00 53.10 H new ATOM 0 HD11 ILE A 40 1.403 -8.319 -7.575 1.00 12.11 H new ATOM 0 HD12 ILE A 40 0.700 -9.638 -8.541 1.00 12.11 H new ATOM 0 HD13 ILE A 40 -0.356 -8.393 -7.833 1.00 12.11 H new ATOM 628 N PRO A 41 0.773 -13.254 -5.228 1.00 1.42 N ATOM 629 CA PRO A 41 2.047 -13.911 -4.917 1.00 32.51 C ATOM 630 C PRO A 41 3.239 -13.180 -5.525 1.00 1.24 C ATOM 631 O PRO A 41 3.101 -12.466 -6.518 1.00 4.34 O ATOM 632 CB PRO A 41 1.893 -15.298 -5.545 1.00 61.35 C ATOM 633 CG PRO A 41 0.900 -15.110 -6.640 1.00 52.02 C ATOM 634 CD PRO A 41 -0.047 -14.044 -6.162 1.00 12.23 C ATOM 0 HA PRO A 41 2.244 -13.933 -3.845 1.00 32.51 H new ATOM 0 HB2 PRO A 41 2.844 -15.665 -5.931 1.00 61.35 H new ATOM 0 HB3 PRO A 41 1.543 -16.027 -4.814 1.00 61.35 H new ATOM 0 HG2 PRO A 41 1.392 -14.809 -7.565 1.00 52.02 H new ATOM 0 HG3 PRO A 41 0.369 -16.039 -6.849 1.00 52.02 H new ATOM 0 HD2 PRO A 41 -0.416 -13.435 -6.987 1.00 12.23 H new ATOM 0 HD3 PRO A 41 -0.919 -14.473 -5.668 1.00 12.23 H new ATOM 642 N ALA A 42 4.410 -13.364 -4.924 1.00 21.45 N ATOM 643 CA ALA A 42 5.627 -12.724 -5.407 1.00 63.44 C ATOM 644 C ALA A 42 6.022 -13.262 -6.779 1.00 32.24 C ATOM 645 O ALA A 42 6.874 -12.691 -7.459 1.00 12.35 O ATOM 646 CB ALA A 42 6.760 -12.926 -4.413 1.00 10.21 C ATOM 0 H ALA A 42 4.541 -13.952 -4.101 1.00 21.45 H new ATOM 0 HA ALA A 42 5.432 -11.656 -5.506 1.00 63.44 H new ATOM 0 HB1 ALA A 42 7.663 -12.443 -4.787 1.00 10.21 H new ATOM 0 HB2 ALA A 42 6.485 -12.488 -3.454 1.00 10.21 H new ATOM 0 HB3 ALA A 42 6.946 -13.992 -4.285 1.00 10.21 H new ATOM 652 N SER A 43 5.396 -14.365 -7.180 1.00 11.32 N ATOM 653 CA SER A 43 5.686 -14.982 -8.468 1.00 51.31 C ATOM 654 C SER A 43 5.036 -14.199 -9.604 1.00 54.12 C ATOM 655 O SER A 43 5.613 -14.051 -10.682 1.00 52.42 O ATOM 656 CB SER A 43 5.194 -16.430 -8.486 1.00 24.52 C ATOM 657 OG SER A 43 5.978 -17.225 -9.358 1.00 62.13 O ATOM 0 H SER A 43 4.685 -14.849 -6.631 1.00 11.32 H new ATOM 0 HA SER A 43 6.766 -14.971 -8.613 1.00 51.31 H new ATOM 0 HB2 SER A 43 5.234 -16.843 -7.478 1.00 24.52 H new ATOM 0 HB3 SER A 43 4.151 -16.459 -8.802 1.00 24.52 H new ATOM 0 HG SER A 43 5.644 -18.146 -9.350 1.00 62.13 H new ATOM 663 N VAL A 44 3.831 -13.696 -9.356 1.00 23.24 N ATOM 664 CA VAL A 44 3.102 -12.926 -10.356 1.00 52.13 C ATOM 665 C VAL A 44 3.380 -11.434 -10.211 1.00 62.01 C ATOM 666 O VAL A 44 3.335 -10.685 -11.187 1.00 21.00 O ATOM 667 CB VAL A 44 1.584 -13.167 -10.253 1.00 30.43 C ATOM 668 CG1 VAL A 44 1.024 -12.513 -8.999 1.00 31.53 C ATOM 669 CG2 VAL A 44 0.876 -12.647 -11.495 1.00 45.40 C ATOM 0 H VAL A 44 3.339 -13.808 -8.470 1.00 23.24 H new ATOM 0 HA VAL A 44 3.451 -13.264 -11.332 1.00 52.13 H new ATOM 0 HB VAL A 44 1.408 -14.241 -10.185 1.00 30.43 H new ATOM 0 HG11 VAL A 44 -0.049 -12.694 -8.943 1.00 31.53 H new ATOM 0 HG12 VAL A 44 1.510 -12.936 -8.120 1.00 31.53 H new ATOM 0 HG13 VAL A 44 1.210 -11.440 -9.034 1.00 31.53 H new ATOM 0 HG21 VAL A 44 -0.195 -12.826 -11.405 1.00 45.40 H new ATOM 0 HG22 VAL A 44 1.058 -11.577 -11.597 1.00 45.40 H new ATOM 0 HG23 VAL A 44 1.257 -13.165 -12.375 1.00 45.40 H new ATOM 679 N VAL A 45 3.668 -11.007 -8.985 1.00 23.44 N ATOM 680 CA VAL A 45 3.955 -9.605 -8.711 1.00 41.24 C ATOM 681 C VAL A 45 5.083 -9.092 -9.600 1.00 30.12 C ATOM 682 O VAL A 45 5.171 -7.898 -9.881 1.00 13.53 O ATOM 683 CB VAL A 45 4.339 -9.388 -7.236 1.00 12.25 C ATOM 684 CG1 VAL A 45 5.823 -9.650 -7.026 1.00 13.22 C ATOM 685 CG2 VAL A 45 3.970 -7.981 -6.791 1.00 52.11 C ATOM 0 H VAL A 45 3.709 -11.613 -8.166 1.00 23.44 H new ATOM 0 HA VAL A 45 3.044 -9.047 -8.926 1.00 41.24 H new ATOM 0 HB VAL A 45 3.779 -10.096 -6.625 1.00 12.25 H new ATOM 0 HG11 VAL A 45 6.076 -9.492 -5.978 1.00 13.22 H new ATOM 0 HG12 VAL A 45 6.054 -10.679 -7.303 1.00 13.22 H new ATOM 0 HG13 VAL A 45 6.404 -8.968 -7.646 1.00 13.22 H new ATOM 0 HG21 VAL A 45 4.248 -7.845 -5.746 1.00 52.11 H new ATOM 0 HG22 VAL A 45 4.501 -7.254 -7.406 1.00 52.11 H new ATOM 0 HG23 VAL A 45 2.896 -7.834 -6.902 1.00 52.11 H new ATOM 695 N GLY A 46 5.945 -10.004 -10.039 1.00 63.15 N ATOM 696 CA GLY A 46 7.055 -9.624 -10.892 1.00 45.40 C ATOM 697 C GLY A 46 6.789 -9.916 -12.357 1.00 20.05 C ATOM 698 O GLY A 46 7.721 -10.042 -13.151 1.00 11.02 O ATOM 0 H GLY A 46 5.894 -10.999 -9.819 1.00 63.15 H new ATOM 0 HA2 GLY A 46 7.257 -8.560 -10.768 1.00 45.40 H new ATOM 0 HA3 GLY A 46 7.951 -10.157 -10.576 1.00 45.40 H new ATOM 702 N SER A 47 5.514 -10.025 -12.714 1.00 30.22 N ATOM 703 CA SER A 47 5.127 -10.309 -14.091 1.00 42.30 C ATOM 704 C SER A 47 3.988 -9.396 -14.535 1.00 1.24 C ATOM 705 O SER A 47 3.973 -8.909 -15.666 1.00 25.34 O ATOM 706 CB SER A 47 4.708 -11.773 -14.234 1.00 22.03 C ATOM 707 OG SER A 47 4.998 -12.263 -15.532 1.00 13.52 O ATOM 0 H SER A 47 4.731 -9.921 -12.069 1.00 30.22 H new ATOM 0 HA SER A 47 5.990 -10.122 -14.730 1.00 42.30 H new ATOM 0 HB2 SER A 47 5.227 -12.377 -13.490 1.00 22.03 H new ATOM 0 HB3 SER A 47 3.641 -11.870 -14.036 1.00 22.03 H new ATOM 0 HG SER A 47 4.722 -13.201 -15.597 1.00 13.52 H new ATOM 713 N ILE A 48 3.037 -9.168 -13.636 1.00 10.34 N ATOM 714 CA ILE A 48 1.895 -8.313 -13.934 1.00 30.30 C ATOM 715 C ILE A 48 2.331 -6.868 -14.149 1.00 13.21 C ATOM 716 O ILE A 48 1.651 -6.098 -14.827 1.00 44.14 O ATOM 717 CB ILE A 48 0.848 -8.359 -12.805 1.00 61.33 C ATOM 718 CG1 ILE A 48 1.483 -7.949 -11.474 1.00 65.21 C ATOM 719 CG2 ILE A 48 0.240 -9.750 -12.702 1.00 0.53 C ATOM 720 CD1 ILE A 48 1.017 -6.600 -10.972 1.00 63.44 C ATOM 0 H ILE A 48 3.035 -9.563 -12.696 1.00 10.34 H new ATOM 0 HA ILE A 48 1.446 -8.694 -14.851 1.00 30.30 H new ATOM 0 HB ILE A 48 0.052 -7.653 -13.039 1.00 61.33 H new ATOM 0 HG12 ILE A 48 1.254 -8.706 -10.723 1.00 65.21 H new ATOM 0 HG13 ILE A 48 2.567 -7.930 -11.588 1.00 65.21 H new ATOM 0 HG21 ILE A 48 -0.498 -9.766 -11.900 1.00 0.53 H new ATOM 0 HG22 ILE A 48 -0.243 -10.007 -13.645 1.00 0.53 H new ATOM 0 HG23 ILE A 48 1.025 -10.475 -12.488 1.00 0.53 H new ATOM 0 HD11 ILE A 48 1.508 -6.375 -10.025 1.00 63.44 H new ATOM 0 HD12 ILE A 48 1.270 -5.832 -11.703 1.00 63.44 H new ATOM 0 HD13 ILE A 48 -0.063 -6.620 -10.825 1.00 63.44 H new ATOM 805 N TRP A 54 -2.516 -2.305 -12.839 1.00 55.13 N ATOM 806 CA TRP A 54 -2.996 -3.656 -12.577 1.00 32.23 C ATOM 807 C TRP A 54 -4.497 -3.658 -12.311 1.00 4.13 C ATOM 808 O TRP A 54 -5.035 -2.716 -11.731 1.00 10.25 O ATOM 809 CB TRP A 54 -2.253 -4.261 -11.385 1.00 12.12 C ATOM 810 CG TRP A 54 -2.794 -5.592 -10.960 1.00 61.52 C ATOM 811 CD1 TRP A 54 -2.279 -6.821 -11.263 1.00 71.12 C ATOM 812 CD2 TRP A 54 -3.956 -5.830 -10.158 1.00 55.24 C ATOM 813 NE1 TRP A 54 -3.052 -7.807 -10.697 1.00 44.34 N ATOM 814 CE2 TRP A 54 -4.086 -7.225 -10.013 1.00 51.14 C ATOM 815 CE3 TRP A 54 -4.898 -4.999 -9.545 1.00 71.04 C ATOM 816 CZ2 TRP A 54 -5.120 -7.804 -9.284 1.00 30.44 C ATOM 817 CZ3 TRP A 54 -5.925 -5.576 -8.822 1.00 15.23 C ATOM 818 CH2 TRP A 54 -6.028 -6.968 -8.695 1.00 75.50 C ATOM 0 HA TRP A 54 -2.802 -4.262 -13.462 1.00 32.23 H new ATOM 0 HB2 TRP A 54 -1.199 -4.370 -11.641 1.00 12.12 H new ATOM 0 HB3 TRP A 54 -2.307 -3.570 -10.544 1.00 12.12 H new ATOM 0 HD1 TRP A 54 -1.395 -6.992 -11.859 1.00 71.12 H new ATOM 0 HE1 TRP A 54 -2.883 -8.810 -10.774 1.00 44.34 H new ATOM 0 HE3 TRP A 54 -4.825 -3.925 -9.635 1.00 71.04 H new ATOM 0 HZ2 TRP A 54 -5.203 -8.876 -9.187 1.00 30.44 H new ATOM 0 HZ3 TRP A 54 -6.660 -4.944 -8.347 1.00 15.23 H new ATOM 0 HH2 TRP A 54 -6.840 -7.389 -8.121 1.00 75.50 H new ATOM 829 N ILE A 55 -5.168 -4.723 -12.739 1.00 24.05 N ATOM 830 CA ILE A 55 -6.607 -4.848 -12.544 1.00 51.42 C ATOM 831 C ILE A 55 -6.975 -6.236 -12.033 1.00 10.33 C ATOM 832 O ILE A 55 -6.152 -7.152 -12.043 1.00 14.10 O ATOM 833 CB ILE A 55 -7.377 -4.573 -13.850 1.00 53.41 C ATOM 834 CG1 ILE A 55 -6.696 -5.275 -15.026 1.00 43.23 C ATOM 835 CG2 ILE A 55 -7.472 -3.076 -14.103 1.00 72.31 C ATOM 836 CD1 ILE A 55 -7.334 -4.969 -16.364 1.00 2.30 C ATOM 0 H ILE A 55 -4.738 -5.511 -13.223 1.00 24.05 H new ATOM 0 HA ILE A 55 -6.890 -4.104 -11.800 1.00 51.42 H new ATOM 0 HB ILE A 55 -8.387 -4.970 -13.750 1.00 53.41 H new ATOM 0 HG12 ILE A 55 -5.647 -4.980 -15.057 1.00 43.23 H new ATOM 0 HG13 ILE A 55 -6.720 -6.352 -14.859 1.00 43.23 H new ATOM 0 HG21 ILE A 55 -8.019 -2.897 -15.029 1.00 72.31 H new ATOM 0 HG22 ILE A 55 -7.996 -2.600 -13.275 1.00 72.31 H new ATOM 0 HG23 ILE A 55 -6.469 -2.657 -14.187 1.00 72.31 H new ATOM 0 HD11 ILE A 55 -6.800 -5.500 -17.152 1.00 2.30 H new ATOM 0 HD12 ILE A 55 -8.376 -5.290 -16.352 1.00 2.30 H new ATOM 0 HD13 ILE A 55 -7.287 -3.897 -16.553 1.00 2.30 H new ATOM 848 N CYS A 56 -8.218 -6.387 -11.588 1.00 11.32 N ATOM 849 CA CYS A 56 -8.697 -7.664 -11.073 1.00 73.20 C ATOM 850 C CYS A 56 -8.572 -8.757 -12.130 1.00 0.34 C ATOM 851 O CYS A 56 -8.013 -9.823 -11.872 1.00 62.31 O ATOM 852 CB CYS A 56 -10.153 -7.541 -10.621 1.00 14.23 C ATOM 853 SG CYS A 56 -10.454 -6.184 -9.443 1.00 72.04 S ATOM 0 H CYS A 56 -8.912 -5.640 -11.574 1.00 11.32 H new ATOM 0 HA CYS A 56 -8.080 -7.938 -10.217 1.00 73.20 H new ATOM 0 HB2 CYS A 56 -10.783 -7.393 -11.498 1.00 14.23 H new ATOM 0 HB3 CYS A 56 -10.461 -8.481 -10.162 1.00 14.23 H new ATOM 0 HG CYS A 56 -11.251 -5.310 -9.982 1.00 72.04 H new ATOM 858 N MET A 57 -9.095 -8.484 -13.320 1.00 62.52 N ATOM 859 CA MET A 57 -9.041 -9.444 -14.417 1.00 61.40 C ATOM 860 C MET A 57 -7.598 -9.802 -14.756 1.00 52.11 C ATOM 861 O MET A 57 -7.332 -10.838 -15.363 1.00 33.03 O ATOM 862 CB MET A 57 -9.742 -8.878 -15.654 1.00 24.32 C ATOM 863 CG MET A 57 -9.223 -7.514 -16.075 1.00 52.04 C ATOM 864 SD MET A 57 -10.549 -6.330 -16.380 1.00 11.44 S ATOM 865 CE MET A 57 -11.008 -5.897 -14.703 1.00 25.31 C ATOM 0 H MET A 57 -9.561 -7.606 -13.550 1.00 62.52 H new ATOM 0 HA MET A 57 -9.556 -10.350 -14.099 1.00 61.40 H new ATOM 0 HB2 MET A 57 -9.619 -9.576 -16.482 1.00 24.32 H new ATOM 0 HB3 MET A 57 -10.811 -8.805 -15.454 1.00 24.32 H new ATOM 0 HG2 MET A 57 -8.565 -7.124 -15.298 1.00 52.04 H new ATOM 0 HG3 MET A 57 -8.622 -7.621 -16.978 1.00 52.04 H new ATOM 0 HE1 MET A 57 -11.447 -4.899 -14.692 1.00 25.31 H new ATOM 0 HE2 MET A 57 -11.735 -6.617 -14.327 1.00 25.31 H new ATOM 0 HE3 MET A 57 -10.122 -5.911 -14.068 1.00 25.31 H new ATOM 875 N ASN A 58 -6.670 -8.938 -14.359 1.00 54.33 N ATOM 876 CA ASN A 58 -5.253 -9.162 -14.621 1.00 62.13 C ATOM 877 C ASN A 58 -4.625 -10.014 -13.523 1.00 12.45 C ATOM 878 O ASN A 58 -3.484 -10.458 -13.643 1.00 11.31 O ATOM 879 CB ASN A 58 -4.515 -7.826 -14.731 1.00 63.24 C ATOM 880 CG ASN A 58 -4.422 -7.333 -16.162 1.00 10.53 C ATOM 881 OD1 ASN A 58 -5.529 -7.420 -16.891 1.00 71.43 O flip ATOM 882 ND2 ASN A 58 -3.367 -6.879 -16.607 1.00 2.44 N flip ATOM 0 H ASN A 58 -6.874 -8.075 -13.854 1.00 54.33 H new ATOM 0 HA ASN A 58 -5.164 -9.697 -15.567 1.00 62.13 H new ATOM 0 HB2 ASN A 58 -5.028 -7.079 -14.125 1.00 63.24 H new ATOM 0 HB3 ASN A 58 -3.511 -7.934 -14.321 1.00 63.24 H new ATOM 0 HD21 ASN A 58 -2.541 -6.831 -16.011 1.00 2.44 H new ATOM 0 HD22 ASN A 58 -3.320 -6.551 -17.572 1.00 2.44 H new ATOM 889 N ASN A 59 -5.379 -10.239 -12.452 1.00 20.24 N ATOM 890 CA ASN A 59 -4.896 -11.038 -11.331 1.00 32.31 C ATOM 891 C ASN A 59 -4.451 -12.420 -11.800 1.00 12.03 C ATOM 892 O ASN A 59 -5.022 -12.983 -12.733 1.00 1.41 O ATOM 893 CB ASN A 59 -5.989 -11.176 -10.268 1.00 11.34 C ATOM 894 CG ASN A 59 -5.442 -11.654 -8.937 1.00 22.32 C ATOM 895 OD1 ASN A 59 -4.229 -11.699 -8.730 1.00 63.13 O ATOM 896 ND2 ASN A 59 -6.338 -12.016 -8.026 1.00 13.22 N ATOM 0 H ASN A 59 -6.327 -9.880 -12.336 1.00 20.24 H new ATOM 0 HA ASN A 59 -4.037 -10.527 -10.896 1.00 32.31 H new ATOM 0 HB2 ASN A 59 -6.482 -10.214 -10.131 1.00 11.34 H new ATOM 0 HB3 ASN A 59 -6.747 -11.876 -10.619 1.00 11.34 H new ATOM 0 HD21 ASN A 59 -6.030 -12.348 -7.112 1.00 13.22 H new ATOM 0 HD22 ASN A 59 -7.334 -11.962 -8.241 1.00 13.22 H new ATOM 903 N SER A 60 -3.427 -12.959 -11.146 1.00 23.23 N ATOM 904 CA SER A 60 -2.902 -14.273 -11.497 1.00 24.41 C ATOM 905 C SER A 60 -3.927 -15.365 -11.201 1.00 71.21 C ATOM 906 O SER A 60 -3.965 -16.395 -11.874 1.00 53.11 O ATOM 907 CB SER A 60 -1.608 -14.551 -10.730 1.00 20.23 C ATOM 908 OG SER A 60 -1.830 -15.461 -9.666 1.00 62.34 O ATOM 0 H SER A 60 -2.944 -12.506 -10.370 1.00 23.23 H new ATOM 0 HA SER A 60 -2.690 -14.278 -12.566 1.00 24.41 H new ATOM 0 HB2 SER A 60 -0.859 -14.957 -11.410 1.00 20.23 H new ATOM 0 HB3 SER A 60 -1.207 -13.617 -10.336 1.00 20.23 H new ATOM 0 HG SER A 60 -0.987 -15.623 -9.193 1.00 62.34 H new ATOM 914 N ASP A 61 -4.755 -15.130 -10.189 1.00 11.40 N ATOM 915 CA ASP A 61 -5.781 -16.092 -9.802 1.00 55.52 C ATOM 916 C ASP A 61 -6.856 -16.202 -10.879 1.00 63.11 C ATOM 917 O ASP A 61 -6.699 -15.680 -11.983 1.00 43.15 O ATOM 918 CB ASP A 61 -6.416 -15.685 -8.471 1.00 10.54 C ATOM 919 CG ASP A 61 -6.712 -16.878 -7.583 1.00 72.21 C ATOM 920 OD1 ASP A 61 -7.152 -17.919 -8.116 1.00 54.23 O ATOM 921 OD2 ASP A 61 -6.506 -16.771 -6.356 1.00 72.23 O ATOM 0 H ASP A 61 -4.736 -14.282 -9.622 1.00 11.40 H new ATOM 0 HA ASP A 61 -5.306 -17.066 -9.686 1.00 55.52 H new ATOM 0 HB2 ASP A 61 -5.748 -15.002 -7.947 1.00 10.54 H new ATOM 0 HB3 ASP A 61 -7.341 -15.141 -8.664 1.00 10.54 H new ATOM 926 N LYS A 62 -7.948 -16.885 -10.551 1.00 12.40 N ATOM 927 CA LYS A 62 -9.049 -17.065 -11.489 1.00 53.24 C ATOM 928 C LYS A 62 -10.382 -16.709 -10.838 1.00 1.41 C ATOM 929 O LYS A 62 -11.142 -15.896 -11.362 1.00 62.25 O ATOM 930 CB LYS A 62 -9.085 -18.509 -11.995 1.00 13.31 C ATOM 931 CG LYS A 62 -7.719 -19.055 -12.372 1.00 34.50 C ATOM 932 CD LYS A 62 -7.083 -19.810 -11.217 1.00 43.23 C ATOM 933 CE LYS A 62 -7.828 -21.102 -10.918 1.00 21.21 C ATOM 934 NZ LYS A 62 -6.904 -22.190 -10.492 1.00 60.35 N ATOM 0 H LYS A 62 -8.094 -17.323 -9.641 1.00 12.40 H new ATOM 0 HA LYS A 62 -8.887 -16.395 -12.334 1.00 53.24 H new ATOM 0 HB2 LYS A 62 -9.521 -19.145 -11.224 1.00 13.31 H new ATOM 0 HB3 LYS A 62 -9.742 -18.565 -12.863 1.00 13.31 H new ATOM 0 HG2 LYS A 62 -7.816 -19.718 -13.232 1.00 34.50 H new ATOM 0 HG3 LYS A 62 -7.068 -18.234 -12.674 1.00 34.50 H new ATOM 0 HD2 LYS A 62 -6.044 -20.035 -11.456 1.00 43.23 H new ATOM 0 HD3 LYS A 62 -7.076 -19.179 -10.328 1.00 43.23 H new ATOM 0 HE2 LYS A 62 -8.564 -20.923 -10.134 1.00 21.21 H new ATOM 0 HE3 LYS A 62 -8.377 -21.418 -11.805 1.00 21.21 H new ATOM 0 HZ1 LYS A 62 -7.450 -23.053 -10.298 1.00 60.35 H new ATOM 0 HZ2 LYS A 62 -6.217 -22.378 -11.250 1.00 60.35 H new ATOM 0 HZ3 LYS A 62 -6.399 -21.899 -9.631 1.00 60.35 H new ATOM 948 N ARG A 63 -10.657 -17.322 -9.691 1.00 21.01 N ATOM 949 CA ARG A 63 -11.897 -17.070 -8.968 1.00 43.22 C ATOM 950 C ARG A 63 -11.919 -15.653 -8.403 1.00 53.42 C ATOM 951 O ARG A 63 -12.981 -15.115 -8.090 1.00 52.22 O ATOM 952 CB ARG A 63 -12.068 -18.084 -7.836 1.00 61.20 C ATOM 953 CG ARG A 63 -13.184 -19.087 -8.079 1.00 12.32 C ATOM 954 CD ARG A 63 -12.655 -20.367 -8.709 1.00 54.00 C ATOM 955 NE ARG A 63 -13.551 -21.498 -8.483 1.00 33.55 N ATOM 956 CZ ARG A 63 -13.282 -22.738 -8.875 1.00 32.23 C ATOM 957 NH1 ARG A 63 -12.148 -23.006 -9.508 1.00 53.53 N ATOM 958 NH2 ARG A 63 -14.148 -23.714 -8.633 1.00 45.40 N ATOM 0 H ARG A 63 -10.037 -17.997 -9.243 1.00 21.01 H new ATOM 0 HA ARG A 63 -12.724 -17.176 -9.670 1.00 43.22 H new ATOM 0 HB2 ARG A 63 -11.131 -18.623 -7.698 1.00 61.20 H new ATOM 0 HB3 ARG A 63 -12.268 -17.549 -6.908 1.00 61.20 H new ATOM 0 HG2 ARG A 63 -13.676 -19.321 -7.135 1.00 12.32 H new ATOM 0 HG3 ARG A 63 -13.938 -18.644 -8.730 1.00 12.32 H new ATOM 0 HD2 ARG A 63 -12.524 -20.217 -9.781 1.00 54.00 H new ATOM 0 HD3 ARG A 63 -11.672 -20.595 -8.297 1.00 54.00 H new ATOM 0 HE ARG A 63 -14.431 -21.326 -7.998 1.00 33.55 H new ATOM 0 HH11 ARG A 63 -11.479 -22.259 -9.695 1.00 53.53 H new ATOM 0 HH12 ARG A 63 -11.944 -23.959 -9.808 1.00 53.53 H new ATOM 0 HH21 ARG A 63 -15.021 -23.512 -8.146 1.00 45.40 H new ATOM 0 HH22 ARG A 63 -13.941 -24.666 -8.934 1.00 45.40 H new ATOM 972 N PHE A 64 -10.740 -15.054 -8.276 1.00 43.30 N ATOM 973 CA PHE A 64 -10.623 -13.700 -7.748 1.00 12.42 C ATOM 974 C PHE A 64 -9.961 -12.775 -8.765 1.00 13.32 C ATOM 975 O PHE A 64 -9.375 -11.754 -8.403 1.00 23.51 O ATOM 976 CB PHE A 64 -9.818 -13.705 -6.446 1.00 63.23 C ATOM 977 CG PHE A 64 -10.620 -14.124 -5.247 1.00 51.43 C ATOM 978 CD1 PHE A 64 -11.186 -15.387 -5.183 1.00 31.24 C ATOM 979 CD2 PHE A 64 -10.809 -13.254 -4.185 1.00 41.21 C ATOM 980 CE1 PHE A 64 -11.925 -15.776 -4.081 1.00 12.22 C ATOM 981 CE2 PHE A 64 -11.545 -13.637 -3.080 1.00 44.02 C ATOM 982 CZ PHE A 64 -12.105 -14.899 -3.029 1.00 4.24 C ATOM 0 H PHE A 64 -9.852 -15.485 -8.532 1.00 43.30 H new ATOM 0 HA PHE A 64 -11.627 -13.328 -7.545 1.00 12.42 H new ATOM 0 HB2 PHE A 64 -8.967 -14.377 -6.557 1.00 63.23 H new ATOM 0 HB3 PHE A 64 -9.415 -12.707 -6.273 1.00 63.23 H new ATOM 0 HD1 PHE A 64 -11.048 -16.076 -6.003 1.00 31.24 H new ATOM 0 HD2 PHE A 64 -10.376 -12.265 -4.221 1.00 41.21 H new ATOM 0 HE1 PHE A 64 -12.361 -16.764 -4.043 1.00 12.22 H new ATOM 0 HE2 PHE A 64 -11.682 -12.951 -2.257 1.00 44.02 H new ATOM 0 HZ PHE A 64 -12.683 -15.200 -2.168 1.00 4.24 H new ATOM 992 N ALA A 65 -10.057 -13.139 -10.039 1.00 63.42 N ATOM 993 CA ALA A 65 -9.470 -12.343 -11.109 1.00 10.33 C ATOM 994 C ALA A 65 -10.550 -11.680 -11.956 1.00 0.42 C ATOM 995 O ALA A 65 -10.747 -12.036 -13.118 1.00 50.12 O ATOM 996 CB ALA A 65 -8.571 -13.209 -11.979 1.00 21.04 C ATOM 0 H ALA A 65 -10.537 -13.982 -10.356 1.00 63.42 H new ATOM 0 HA ALA A 65 -8.868 -11.556 -10.654 1.00 10.33 H new ATOM 0 HB1 ALA A 65 -8.139 -12.601 -12.774 1.00 21.04 H new ATOM 0 HB2 ALA A 65 -7.772 -13.630 -11.370 1.00 21.04 H new ATOM 0 HB3 ALA A 65 -9.157 -14.017 -12.417 1.00 21.04 H new ATOM 1002 N ASP A 66 -11.247 -10.714 -11.367 1.00 62.33 N ATOM 1003 CA ASP A 66 -12.308 -10.001 -12.069 1.00 74.12 C ATOM 1004 C ASP A 66 -12.884 -8.890 -11.196 1.00 71.14 C ATOM 1005 O ASP A 66 -13.011 -9.042 -9.981 1.00 64.01 O ATOM 1006 CB ASP A 66 -13.417 -10.969 -12.481 1.00 64.51 C ATOM 1007 CG ASP A 66 -13.333 -11.357 -13.944 1.00 43.12 C ATOM 1008 OD1 ASP A 66 -13.031 -10.476 -14.775 1.00 14.22 O ATOM 1009 OD2 ASP A 66 -13.569 -12.543 -14.259 1.00 2.11 O ATOM 0 H ASP A 66 -11.096 -10.407 -10.406 1.00 62.33 H new ATOM 0 HA ASP A 66 -11.879 -9.551 -12.964 1.00 74.12 H new ATOM 0 HB2 ASP A 66 -13.358 -11.867 -11.866 1.00 64.51 H new ATOM 0 HB3 ASP A 66 -14.386 -10.511 -12.285 1.00 64.51 H new ATOM 1014 N CYS A 67 -13.232 -7.771 -11.825 1.00 3.53 N ATOM 1015 CA CYS A 67 -13.793 -6.633 -11.107 1.00 50.22 C ATOM 1016 C CYS A 67 -15.136 -6.994 -10.480 1.00 3.32 C ATOM 1017 O CYS A 67 -15.554 -6.391 -9.492 1.00 13.20 O ATOM 1018 CB CYS A 67 -13.963 -5.441 -12.051 1.00 5.14 C ATOM 1019 SG CYS A 67 -12.533 -4.312 -12.087 1.00 40.31 S ATOM 0 H CYS A 67 -13.135 -7.629 -12.830 1.00 3.53 H new ATOM 0 HA CYS A 67 -13.101 -6.361 -10.310 1.00 50.22 H new ATOM 0 HB2 CYS A 67 -14.145 -5.813 -13.059 1.00 5.14 H new ATOM 0 HB3 CYS A 67 -14.849 -4.879 -11.754 1.00 5.14 H new ATOM 0 HG CYS A 67 -12.372 -3.778 -10.913 1.00 40.31 H new ATOM 1024 N SER A 68 -15.807 -7.984 -11.061 1.00 72.45 N ATOM 1025 CA SER A 68 -17.105 -8.424 -10.563 1.00 33.32 C ATOM 1026 C SER A 68 -16.960 -9.121 -9.213 1.00 21.20 C ATOM 1027 O SER A 68 -17.892 -9.146 -8.410 1.00 33.42 O ATOM 1028 CB SER A 68 -17.769 -9.367 -11.568 1.00 53.33 C ATOM 1029 OG SER A 68 -18.831 -8.721 -12.249 1.00 35.44 O ATOM 0 H SER A 68 -15.473 -8.496 -11.877 1.00 72.45 H new ATOM 0 HA SER A 68 -17.734 -7.543 -10.433 1.00 33.32 H new ATOM 0 HB2 SER A 68 -17.029 -9.715 -12.289 1.00 53.33 H new ATOM 0 HB3 SER A 68 -18.148 -10.248 -11.050 1.00 53.33 H new ATOM 0 HG SER A 68 -19.238 -9.344 -12.887 1.00 35.44 H new ATOM 1035 N LYS A 69 -15.783 -9.689 -8.971 1.00 51.04 N ATOM 1036 CA LYS A 69 -15.513 -10.386 -7.720 1.00 31.14 C ATOM 1037 C LYS A 69 -15.479 -9.410 -6.548 1.00 61.10 C ATOM 1038 O LYS A 69 -15.633 -8.202 -6.730 1.00 44.43 O ATOM 1039 CB LYS A 69 -14.183 -11.139 -7.808 1.00 61.11 C ATOM 1040 CG LYS A 69 -14.071 -12.034 -9.031 1.00 11.13 C ATOM 1041 CD LYS A 69 -15.088 -13.162 -8.990 1.00 40.11 C ATOM 1042 CE LYS A 69 -14.920 -14.106 -10.171 1.00 63.14 C ATOM 1043 NZ LYS A 69 -15.836 -13.760 -11.293 1.00 12.01 N ATOM 0 H LYS A 69 -15.001 -9.680 -9.626 1.00 51.04 H new ATOM 0 HA LYS A 69 -16.319 -11.101 -7.551 1.00 31.14 H new ATOM 0 HB2 LYS A 69 -13.366 -10.417 -7.820 1.00 61.11 H new ATOM 0 HB3 LYS A 69 -14.059 -11.746 -6.911 1.00 61.11 H new ATOM 0 HG2 LYS A 69 -14.221 -11.440 -9.933 1.00 11.13 H new ATOM 0 HG3 LYS A 69 -13.065 -12.451 -9.087 1.00 11.13 H new ATOM 0 HD2 LYS A 69 -14.978 -13.719 -8.059 1.00 40.11 H new ATOM 0 HD3 LYS A 69 -16.095 -12.746 -8.996 1.00 40.11 H new ATOM 0 HE2 LYS A 69 -13.888 -14.070 -10.520 1.00 63.14 H new ATOM 0 HE3 LYS A 69 -15.112 -15.129 -9.848 1.00 63.14 H new ATOM 0 HZ1 LYS A 69 -15.691 -14.426 -12.078 1.00 12.01 H new ATOM 0 HZ2 LYS A 69 -16.822 -13.819 -10.967 1.00 12.01 H new ATOM 0 HZ3 LYS A 69 -15.636 -12.793 -11.619 1.00 12.01 H new ATOM 1057 N SER A 70 -15.276 -9.940 -5.346 1.00 43.43 N ATOM 1058 CA SER A 70 -15.224 -9.116 -4.146 1.00 10.21 C ATOM 1059 C SER A 70 -13.792 -8.986 -3.636 1.00 4.30 C ATOM 1060 O SER A 70 -12.857 -9.511 -4.241 1.00 25.41 O ATOM 1061 CB SER A 70 -16.115 -9.711 -3.053 1.00 43.03 C ATOM 1062 OG SER A 70 -17.473 -9.363 -3.256 1.00 2.41 O ATOM 0 H SER A 70 -15.145 -10.938 -5.178 1.00 43.43 H new ATOM 0 HA SER A 70 -15.591 -8.122 -4.403 1.00 10.21 H new ATOM 0 HB2 SER A 70 -16.012 -10.796 -3.046 1.00 43.03 H new ATOM 0 HB3 SER A 70 -15.787 -9.353 -2.077 1.00 43.03 H new ATOM 0 HG SER A 70 -18.021 -9.757 -2.546 1.00 2.41 H new ATOM 1068 N GLN A 71 -13.628 -8.285 -2.519 1.00 62.54 N ATOM 1069 CA GLN A 71 -12.310 -8.086 -1.928 1.00 70.51 C ATOM 1070 C GLN A 71 -11.829 -9.355 -1.233 1.00 0.03 C ATOM 1071 O GLN A 71 -12.614 -10.265 -0.968 1.00 61.22 O ATOM 1072 CB GLN A 71 -12.345 -6.927 -0.931 1.00 52.21 C ATOM 1073 CG GLN A 71 -10.968 -6.401 -0.562 1.00 52.40 C ATOM 1074 CD GLN A 71 -11.016 -5.010 0.038 1.00 34.10 C ATOM 1075 OE1 GLN A 71 -12.091 -4.439 0.226 1.00 55.31 O ATOM 1076 NE2 GLN A 71 -9.848 -4.455 0.344 1.00 62.00 N ATOM 0 H GLN A 71 -14.391 -7.845 -2.005 1.00 62.54 H new ATOM 0 HA GLN A 71 -11.612 -7.845 -2.730 1.00 70.51 H new ATOM 0 HB2 GLN A 71 -12.935 -6.113 -1.353 1.00 52.21 H new ATOM 0 HB3 GLN A 71 -12.855 -7.253 -0.025 1.00 52.21 H new ATOM 0 HG2 GLN A 71 -10.501 -7.083 0.149 1.00 52.40 H new ATOM 0 HG3 GLN A 71 -10.338 -6.387 -1.452 1.00 52.40 H new ATOM 0 HE21 GLN A 71 -8.981 -4.964 0.172 1.00 62.00 H new ATOM 0 HE22 GLN A 71 -9.819 -3.520 0.751 1.00 62.00 H new ATOM 1085 N GLU A 72 -10.533 -9.409 -0.942 1.00 14.13 N ATOM 1086 CA GLU A 72 -9.947 -10.568 -0.279 1.00 30.44 C ATOM 1087 C GLU A 72 -9.872 -10.351 1.230 1.00 1.42 C ATOM 1088 O GLU A 72 -10.099 -11.274 2.013 1.00 70.03 O ATOM 1089 CB GLU A 72 -8.550 -10.850 -0.835 1.00 34.23 C ATOM 1090 CG GLU A 72 -8.493 -10.876 -2.353 1.00 21.41 C ATOM 1091 CD GLU A 72 -7.710 -12.060 -2.886 1.00 12.51 C ATOM 1092 OE1 GLU A 72 -6.798 -12.535 -2.178 1.00 12.23 O ATOM 1093 OE2 GLU A 72 -8.009 -12.511 -4.011 1.00 41.50 O ATOM 0 H GLU A 72 -9.869 -8.664 -1.155 1.00 14.13 H new ATOM 0 HA GLU A 72 -10.588 -11.428 -0.474 1.00 30.44 H new ATOM 0 HB2 GLU A 72 -7.861 -10.089 -0.467 1.00 34.23 H new ATOM 0 HB3 GLU A 72 -8.202 -11.809 -0.450 1.00 34.23 H new ATOM 0 HG2 GLU A 72 -9.507 -10.907 -2.751 1.00 21.41 H new ATOM 0 HG3 GLU A 72 -8.038 -9.953 -2.712 1.00 21.41 H new ATOM 1100 N MET A 73 -9.551 -9.125 1.631 1.00 22.25 N ATOM 1101 CA MET A 73 -9.446 -8.787 3.045 1.00 1.23 C ATOM 1102 C MET A 73 -10.101 -7.440 3.332 1.00 31.50 C ATOM 1103 O MET A 73 -10.402 -6.678 2.414 1.00 53.22 O ATOM 1104 CB MET A 73 -7.978 -8.755 3.477 1.00 51.11 C ATOM 1105 CG MET A 73 -7.358 -10.135 3.622 1.00 10.43 C ATOM 1106 SD MET A 73 -5.555 -10.084 3.668 1.00 32.11 S ATOM 1107 CE MET A 73 -5.283 -8.626 4.672 1.00 60.31 C ATOM 0 H MET A 73 -9.359 -8.350 0.997 1.00 22.25 H new ATOM 0 HA MET A 73 -9.969 -9.555 3.616 1.00 1.23 H new ATOM 0 HB2 MET A 73 -7.405 -8.183 2.747 1.00 51.11 H new ATOM 0 HB3 MET A 73 -7.899 -8.228 4.428 1.00 51.11 H new ATOM 0 HG2 MET A 73 -7.728 -10.601 4.535 1.00 10.43 H new ATOM 0 HG3 MET A 73 -7.679 -10.763 2.791 1.00 10.43 H new ATOM 0 HE1 MET A 73 -4.212 -8.471 4.807 1.00 60.31 H new ATOM 0 HE2 MET A 73 -5.716 -7.757 4.176 1.00 60.31 H new ATOM 0 HE3 MET A 73 -5.755 -8.761 5.645 1.00 60.31 H new ATOM 1117 N SER A 74 -10.323 -7.154 4.612 1.00 4.53 N ATOM 1118 CA SER A 74 -10.947 -5.901 5.018 1.00 24.44 C ATOM 1119 C SER A 74 -9.920 -4.775 5.071 1.00 13.12 C ATOM 1120 O SER A 74 -8.739 -5.008 5.325 1.00 31.43 O ATOM 1121 CB SER A 74 -11.616 -6.061 6.385 1.00 32.05 C ATOM 1122 OG SER A 74 -12.707 -6.961 6.317 1.00 64.42 O ATOM 0 H SER A 74 -10.080 -7.774 5.385 1.00 4.53 H new ATOM 0 HA SER A 74 -11.704 -5.644 4.278 1.00 24.44 H new ATOM 0 HB2 SER A 74 -10.887 -6.423 7.110 1.00 32.05 H new ATOM 0 HB3 SER A 74 -11.963 -5.090 6.739 1.00 32.05 H new ATOM 0 HG SER A 74 -13.116 -7.047 7.203 1.00 64.42 H new ATOM 1128 N ASN A 75 -10.379 -3.551 4.828 1.00 65.43 N ATOM 1129 CA ASN A 75 -9.501 -2.387 4.846 1.00 32.32 C ATOM 1130 C ASN A 75 -8.676 -2.348 6.129 1.00 43.33 C ATOM 1131 O ASN A 75 -7.524 -1.916 6.124 1.00 55.45 O ATOM 1132 CB ASN A 75 -10.321 -1.102 4.715 1.00 31.02 C ATOM 1133 CG ASN A 75 -10.568 -0.719 3.268 1.00 32.23 C ATOM 1134 OD1 ASN A 75 -9.504 -0.344 2.567 1.00 51.52 O flip ATOM 1135 ND2 ASN A 75 -11.701 -0.759 2.789 1.00 61.44 N flip ATOM 0 H ASN A 75 -11.354 -3.340 4.616 1.00 65.43 H new ATOM 0 HA ASN A 75 -8.820 -2.464 3.999 1.00 32.32 H new ATOM 0 HB2 ASN A 75 -11.277 -1.231 5.222 1.00 31.02 H new ATOM 0 HB3 ASN A 75 -9.800 -0.288 5.220 1.00 31.02 H new ATOM 0 HD21 ASN A 75 -12.489 -1.054 3.366 1.00 61.44 H new ATOM 0 HD22 ASN A 75 -11.852 -0.497 1.815 1.00 61.44 H new ATOM 1142 N GLU A 76 -9.274 -2.805 7.224 1.00 31.12 N ATOM 1143 CA GLU A 76 -8.594 -2.822 8.514 1.00 3.03 C ATOM 1144 C GLU A 76 -7.417 -3.794 8.496 1.00 53.15 C ATOM 1145 O GLU A 76 -6.316 -3.459 8.931 1.00 43.43 O ATOM 1146 CB GLU A 76 -9.571 -3.208 9.626 1.00 33.00 C ATOM 1147 CG GLU A 76 -10.299 -4.517 9.371 1.00 52.43 C ATOM 1148 CD GLU A 76 -11.724 -4.502 9.886 1.00 33.55 C ATOM 1149 OE1 GLU A 76 -11.910 -4.548 11.121 1.00 14.52 O ATOM 1150 OE2 GLU A 76 -12.655 -4.444 9.056 1.00 22.33 O ATOM 0 H GLU A 76 -10.227 -3.168 7.244 1.00 31.12 H new ATOM 0 HA GLU A 76 -8.212 -1.819 8.708 1.00 3.03 H new ATOM 0 HB2 GLU A 76 -9.026 -3.283 10.567 1.00 33.00 H new ATOM 0 HB3 GLU A 76 -10.305 -2.411 9.745 1.00 33.00 H new ATOM 0 HG2 GLU A 76 -10.306 -4.722 8.300 1.00 52.43 H new ATOM 0 HG3 GLU A 76 -9.753 -5.331 9.848 1.00 52.43 H new ATOM 1157 N GLU A 77 -7.661 -4.999 7.991 1.00 45.42 N ATOM 1158 CA GLU A 77 -6.623 -6.020 7.918 1.00 42.35 C ATOM 1159 C GLU A 77 -5.481 -5.570 7.011 1.00 11.54 C ATOM 1160 O GLU A 77 -4.309 -5.817 7.302 1.00 71.53 O ATOM 1161 CB GLU A 77 -7.207 -7.338 7.403 1.00 34.41 C ATOM 1162 CG GLU A 77 -8.359 -7.862 8.245 1.00 21.04 C ATOM 1163 CD GLU A 77 -8.401 -9.377 8.296 1.00 32.00 C ATOM 1164 OE1 GLU A 77 -8.535 -10.004 7.224 1.00 74.44 O ATOM 1165 OE2 GLU A 77 -8.299 -9.936 9.408 1.00 51.34 O ATOM 0 H GLU A 77 -8.568 -5.292 7.627 1.00 45.42 H new ATOM 0 HA GLU A 77 -6.229 -6.173 8.923 1.00 42.35 H new ATOM 0 HB2 GLU A 77 -7.551 -7.198 6.378 1.00 34.41 H new ATOM 0 HB3 GLU A 77 -6.418 -8.089 7.374 1.00 34.41 H new ATOM 0 HG2 GLU A 77 -8.271 -7.470 9.258 1.00 21.04 H new ATOM 0 HG3 GLU A 77 -9.300 -7.489 7.839 1.00 21.04 H new ATOM 1172 N ILE A 78 -5.830 -4.911 5.912 1.00 41.52 N ATOM 1173 CA ILE A 78 -4.834 -4.426 4.963 1.00 32.14 C ATOM 1174 C ILE A 78 -4.009 -3.293 5.564 1.00 14.31 C ATOM 1175 O ILE A 78 -2.787 -3.263 5.432 1.00 41.13 O ATOM 1176 CB ILE A 78 -5.491 -3.933 3.660 1.00 33.31 C ATOM 1177 CG1 ILE A 78 -6.388 -5.024 3.072 1.00 21.10 C ATOM 1178 CG2 ILE A 78 -4.427 -3.516 2.657 1.00 51.23 C ATOM 1179 CD1 ILE A 78 -7.273 -4.536 1.947 1.00 64.21 C ATOM 0 H ILE A 78 -6.795 -4.700 5.656 1.00 41.52 H new ATOM 0 HA ILE A 78 -4.180 -5.267 4.734 1.00 32.14 H new ATOM 0 HB ILE A 78 -6.109 -3.064 3.887 1.00 33.31 H new ATOM 0 HG12 ILE A 78 -5.763 -5.838 2.705 1.00 21.10 H new ATOM 0 HG13 ILE A 78 -7.014 -5.435 3.864 1.00 21.10 H new ATOM 0 HG21 ILE A 78 -4.906 -3.170 1.741 1.00 51.23 H new ATOM 0 HG22 ILE A 78 -3.825 -2.711 3.078 1.00 51.23 H new ATOM 0 HG23 ILE A 78 -3.786 -4.368 2.431 1.00 51.23 H new ATOM 0 HD11 ILE A 78 -7.881 -5.362 1.578 1.00 64.21 H new ATOM 0 HD12 ILE A 78 -7.923 -3.742 2.314 1.00 64.21 H new ATOM 0 HD13 ILE A 78 -6.653 -4.152 1.137 1.00 64.21 H new ATOM 1191 N ASN A 79 -4.687 -2.361 6.227 1.00 74.32 N ATOM 1192 CA ASN A 79 -4.017 -1.225 6.849 1.00 2.15 C ATOM 1193 C ASN A 79 -3.044 -1.693 7.927 1.00 53.50 C ATOM 1194 O ASN A 79 -1.922 -1.194 8.022 1.00 71.43 O ATOM 1195 CB ASN A 79 -5.045 -0.269 7.455 1.00 72.22 C ATOM 1196 CG ASN A 79 -4.821 -0.040 8.937 1.00 4.42 C ATOM 1197 OD1 ASN A 79 -5.490 -0.832 9.766 1.00 22.03 O flip ATOM 1198 ND2 ASN A 79 -4.054 0.838 9.332 1.00 22.44 N flip ATOM 0 H ASN A 79 -5.700 -2.371 6.347 1.00 74.32 H new ATOM 0 HA ASN A 79 -3.454 -0.700 6.078 1.00 2.15 H new ATOM 0 HB2 ASN A 79 -5.001 0.686 6.932 1.00 72.22 H new ATOM 0 HB3 ASN A 79 -6.046 -0.671 7.300 1.00 72.22 H new ATOM 0 HD21 ASN A 79 -3.560 1.424 8.659 1.00 22.44 H new ATOM 0 HD22 ASN A 79 -3.912 0.979 10.332 1.00 22.44 H new ATOM 1205 N GLU A 80 -3.482 -2.651 8.737 1.00 3.42 N ATOM 1206 CA GLU A 80 -2.648 -3.186 9.808 1.00 51.33 C ATOM 1207 C GLU A 80 -1.584 -4.127 9.252 1.00 52.03 C ATOM 1208 O GLU A 80 -0.511 -4.281 9.834 1.00 15.20 O ATOM 1209 CB GLU A 80 -3.510 -3.921 10.835 1.00 22.15 C ATOM 1210 CG GLU A 80 -3.718 -5.392 10.514 1.00 50.13 C ATOM 1211 CD GLU A 80 -2.608 -6.271 11.057 1.00 1.34 C ATOM 1212 OE1 GLU A 80 -2.512 -6.408 12.295 1.00 32.01 O ATOM 1213 OE2 GLU A 80 -1.835 -6.821 10.246 1.00 50.54 O ATOM 0 H GLU A 80 -4.409 -3.073 8.673 1.00 3.42 H new ATOM 0 HA GLU A 80 -2.147 -2.350 10.296 1.00 51.33 H new ATOM 0 HB2 GLU A 80 -3.044 -3.834 11.817 1.00 22.15 H new ATOM 0 HB3 GLU A 80 -4.481 -3.431 10.899 1.00 22.15 H new ATOM 0 HG2 GLU A 80 -4.671 -5.719 10.929 1.00 50.13 H new ATOM 0 HG3 GLU A 80 -3.781 -5.519 9.433 1.00 50.13 H new ATOM 1220 N GLU A 81 -1.891 -4.755 8.121 1.00 10.31 N ATOM 1221 CA GLU A 81 -0.961 -5.683 7.487 1.00 32.20 C ATOM 1222 C GLU A 81 0.272 -4.949 6.968 1.00 72.42 C ATOM 1223 O GLU A 81 1.404 -5.310 7.288 1.00 11.54 O ATOM 1224 CB GLU A 81 -1.649 -6.423 6.339 1.00 62.43 C ATOM 1225 CG GLU A 81 -0.714 -7.323 5.548 1.00 24.13 C ATOM 1226 CD GLU A 81 -1.424 -8.526 4.957 1.00 22.03 C ATOM 1227 OE1 GLU A 81 -2.199 -9.177 5.688 1.00 62.22 O ATOM 1228 OE2 GLU A 81 -1.203 -8.817 3.762 1.00 34.02 O ATOM 0 H GLU A 81 -2.775 -4.638 7.626 1.00 10.31 H new ATOM 0 HA GLU A 81 -0.642 -6.407 8.237 1.00 32.20 H new ATOM 0 HB2 GLU A 81 -2.464 -7.024 6.742 1.00 62.43 H new ATOM 0 HB3 GLU A 81 -2.095 -5.693 5.663 1.00 62.43 H new ATOM 0 HG2 GLU A 81 -0.254 -6.747 4.745 1.00 24.13 H new ATOM 0 HG3 GLU A 81 0.092 -7.664 6.198 1.00 24.13 H new ATOM 1235 N LEU A 82 0.043 -3.917 6.163 1.00 71.31 N ATOM 1236 CA LEU A 82 1.134 -3.130 5.598 1.00 21.11 C ATOM 1237 C LEU A 82 1.682 -2.144 6.624 1.00 63.22 C ATOM 1238 O LEU A 82 2.859 -1.786 6.589 1.00 70.30 O ATOM 1239 CB LEU A 82 0.656 -2.378 4.355 1.00 34.32 C ATOM 1240 CG LEU A 82 0.120 -3.242 3.212 1.00 53.42 C ATOM 1241 CD1 LEU A 82 -1.345 -2.931 2.948 1.00 12.22 C ATOM 1242 CD2 LEU A 82 0.947 -3.032 1.953 1.00 50.34 C ATOM 0 H LEU A 82 -0.888 -3.606 5.887 1.00 71.31 H new ATOM 0 HA LEU A 82 1.934 -3.814 5.316 1.00 21.11 H new ATOM 0 HB2 LEU A 82 -0.127 -1.681 4.655 1.00 34.32 H new ATOM 0 HB3 LEU A 82 1.485 -1.781 3.975 1.00 34.32 H new ATOM 0 HG LEU A 82 0.200 -4.289 3.505 1.00 53.42 H new ATOM 0 HD11 LEU A 82 -1.708 -3.555 2.132 1.00 12.22 H new ATOM 0 HD12 LEU A 82 -1.928 -3.133 3.847 1.00 12.22 H new ATOM 0 HD13 LEU A 82 -1.451 -1.881 2.676 1.00 12.22 H new ATOM 0 HD21 LEU A 82 0.552 -3.654 1.150 1.00 50.34 H new ATOM 0 HD22 LEU A 82 0.899 -1.984 1.657 1.00 50.34 H new ATOM 0 HD23 LEU A 82 1.983 -3.307 2.148 1.00 50.34 H new ATOM 1254 N GLY A 83 0.820 -1.708 7.538 1.00 1.33 N ATOM 1255 CA GLY A 83 1.238 -0.769 8.563 1.00 34.02 C ATOM 1256 C GLY A 83 1.027 0.673 8.148 1.00 42.24 C ATOM 1257 O GLY A 83 1.766 1.563 8.571 1.00 3.10 O ATOM 0 H GLY A 83 -0.160 -1.988 7.587 1.00 1.33 H new ATOM 0 HA2 GLY A 83 0.682 -0.965 9.480 1.00 34.02 H new ATOM 0 HA3 GLY A 83 2.292 -0.928 8.789 1.00 34.02 H new ATOM 1261 N ILE A 84 0.018 0.906 7.315 1.00 63.41 N ATOM 1262 CA ILE A 84 -0.288 2.250 6.842 1.00 10.52 C ATOM 1263 C ILE A 84 -1.502 2.825 7.564 1.00 41.34 C ATOM 1264 O ILE A 84 -2.023 2.222 8.501 1.00 21.51 O ATOM 1265 CB ILE A 84 -0.551 2.267 5.325 1.00 71.03 C ATOM 1266 CG1 ILE A 84 -1.803 1.453 4.993 1.00 30.45 C ATOM 1267 CG2 ILE A 84 0.655 1.725 4.572 1.00 64.44 C ATOM 1268 CD1 ILE A 84 -2.140 1.435 3.519 1.00 75.00 C ATOM 0 H ILE A 84 -0.602 0.181 6.954 1.00 63.41 H new ATOM 0 HA ILE A 84 0.585 2.866 7.058 1.00 10.52 H new ATOM 0 HB ILE A 84 -0.717 3.298 5.012 1.00 71.03 H new ATOM 0 HG12 ILE A 84 -1.662 0.429 5.337 1.00 30.45 H new ATOM 0 HG13 ILE A 84 -2.649 1.862 5.546 1.00 30.45 H new ATOM 0 HG21 ILE A 84 0.454 1.743 3.501 1.00 64.44 H new ATOM 0 HG22 ILE A 84 1.527 2.343 4.788 1.00 64.44 H new ATOM 0 HG23 ILE A 84 0.850 0.700 4.887 1.00 64.44 H new ATOM 0 HD11 ILE A 84 -3.039 0.839 3.358 1.00 75.00 H new ATOM 0 HD12 ILE A 84 -2.313 2.454 3.173 1.00 75.00 H new ATOM 0 HD13 ILE A 84 -1.311 0.999 2.962 1.00 75.00 H new ATOM 1280 N GLY A 85 -1.949 3.996 7.119 1.00 3.33 N ATOM 1281 CA GLY A 85 -3.100 4.631 7.732 1.00 15.12 C ATOM 1282 C GLY A 85 -4.214 4.897 6.739 1.00 12.10 C ATOM 1283 O GLY A 85 -4.530 6.050 6.445 1.00 13.42 O ATOM 0 H GLY A 85 -1.534 4.515 6.345 1.00 3.33 H new ATOM 0 HA2 GLY A 85 -3.477 3.996 8.534 1.00 15.12 H new ATOM 0 HA3 GLY A 85 -2.792 5.572 8.188 1.00 15.12 H new ATOM 1287 N GLN A 86 -4.809 3.828 6.220 1.00 13.30 N ATOM 1288 CA GLN A 86 -5.892 3.953 5.252 1.00 72.23 C ATOM 1289 C GLN A 86 -6.983 4.884 5.772 1.00 44.23 C ATOM 1290 O GLN A 86 -7.347 4.833 6.946 1.00 73.22 O ATOM 1291 CB GLN A 86 -6.485 2.578 4.939 1.00 12.12 C ATOM 1292 CG GLN A 86 -6.031 2.009 3.604 1.00 71.22 C ATOM 1293 CD GLN A 86 -6.123 0.497 3.552 1.00 52.22 C ATOM 1294 OE1 GLN A 86 -5.205 -0.127 2.823 1.00 62.22 O flip ATOM 1295 NE2 GLN A 86 -7.009 -0.104 4.160 1.00 11.24 N flip ATOM 0 H GLN A 86 -4.560 2.867 6.453 1.00 13.30 H new ATOM 0 HA GLN A 86 -5.481 4.381 4.338 1.00 72.23 H new ATOM 0 HB2 GLN A 86 -6.210 1.884 5.733 1.00 12.12 H new ATOM 0 HB3 GLN A 86 -7.573 2.651 4.942 1.00 12.12 H new ATOM 0 HG2 GLN A 86 -6.640 2.434 2.806 1.00 71.22 H new ATOM 0 HG3 GLN A 86 -5.001 2.313 3.415 1.00 71.22 H new ATOM 0 HE21 GLN A 86 -7.694 0.416 4.708 1.00 11.24 H new ATOM 0 HE22 GLN A 86 -7.058 -1.122 4.115 1.00 11.24 H new