USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 321 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 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.754 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 137:sc= 2.04 USER MOD Single : A 34 ASN : amide:sc= -1.46! C(o=-1.5!,f=-2.2!) USER MOD Single : A 35 GLN :FLIP amide:sc= -0.231 F(o=-1.4,f=-0.23) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN :FLIP amide:sc= -0.0136 F(o=-1,f=-0.014) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -29:sc= 0.366 USER MOD Single : A 53 THR OG1 : rot 36:sc= 1.12 USER MOD Single : A 54 SER OG : rot 180:sc= -0.186 USER MOD Single : A 57 SER OG : rot 62:sc= 0.2 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 78:sc= 0.254 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 4.746 11.180 -18.757 1.00 11.13 N ATOM 409 CA TYR A 27 4.034 10.518 -17.671 1.00 20.43 C ATOM 410 C TYR A 27 3.921 9.018 -17.928 1.00 31.11 C ATOM 411 O TYR A 27 3.351 8.591 -18.931 1.00 51.14 O ATOM 412 CB TYR A 27 2.640 11.124 -17.501 1.00 74.52 C ATOM 413 CG TYR A 27 1.554 10.094 -17.290 1.00 22.54 C ATOM 414 CD1 TYR A 27 1.457 9.393 -16.094 1.00 64.24 C ATOM 415 CD2 TYR A 27 0.623 9.824 -18.285 1.00 34.31 C ATOM 416 CE1 TYR A 27 0.466 8.451 -15.897 1.00 22.21 C ATOM 417 CE2 TYR A 27 -0.372 8.884 -18.097 1.00 20.24 C ATOM 418 CZ TYR A 27 -0.446 8.201 -16.901 1.00 0.25 C ATOM 419 OH TYR A 27 -1.435 7.264 -16.708 1.00 30.04 O ATOM 0 HA TYR A 27 4.602 10.670 -16.753 1.00 20.43 H new ATOM 0 HB2 TYR A 27 2.651 11.807 -16.652 1.00 74.52 H new ATOM 0 HB3 TYR A 27 2.400 11.717 -18.384 1.00 74.52 H new ATOM 0 HD1 TYR A 27 2.168 9.588 -15.305 1.00 64.24 H new ATOM 0 HD2 TYR A 27 0.678 10.358 -19.222 1.00 34.31 H new ATOM 0 HE1 TYR A 27 0.406 7.913 -14.962 1.00 22.21 H new ATOM 0 HE2 TYR A 27 -1.087 8.685 -18.881 1.00 20.24 H new ATOM 0 HH TYR A 27 -1.995 7.209 -17.511 1.00 30.04 H new ATOM 429 N GLU A 28 4.468 8.224 -17.013 1.00 21.11 N ATOM 430 CA GLU A 28 4.429 6.772 -17.141 1.00 42.23 C ATOM 431 C GLU A 28 3.727 6.139 -15.942 1.00 72.41 C ATOM 432 O GLU A 28 4.260 6.092 -14.834 1.00 23.30 O ATOM 433 CB GLU A 28 5.847 6.211 -17.272 1.00 0.14 C ATOM 434 CG GLU A 28 6.125 5.568 -18.621 1.00 2.24 C ATOM 435 CD GLU A 28 7.038 4.362 -18.514 1.00 43.44 C ATOM 436 OE1 GLU A 28 6.886 3.587 -17.547 1.00 62.41 O ATOM 437 OE2 GLU A 28 7.902 4.193 -19.399 1.00 72.42 O ATOM 0 H GLU A 28 4.943 8.561 -16.176 1.00 21.11 H new ATOM 0 HA GLU A 28 3.865 6.527 -18.041 1.00 42.23 H new ATOM 0 HB2 GLU A 28 6.564 7.016 -17.108 1.00 0.14 H new ATOM 0 HB3 GLU A 28 6.011 5.473 -16.487 1.00 0.14 H new ATOM 0 HG2 GLU A 28 5.182 5.266 -19.077 1.00 2.24 H new ATOM 0 HG3 GLU A 28 6.578 6.305 -19.284 1.00 2.24 H new ATOM 444 N PRO A 29 2.504 5.640 -16.169 1.00 40.14 N ATOM 445 CA PRO A 29 1.703 5.001 -15.120 1.00 53.42 C ATOM 446 C PRO A 29 2.278 3.656 -14.691 1.00 20.54 C ATOM 447 O PRO A 29 2.554 2.793 -15.522 1.00 71.13 O ATOM 448 CB PRO A 29 0.337 4.810 -15.785 1.00 50.01 C ATOM 449 CG PRO A 29 0.630 4.752 -17.244 1.00 12.00 C ATOM 450 CD PRO A 29 1.808 5.661 -17.466 1.00 1.33 C ATOM 0 HA PRO A 29 1.670 5.600 -14.210 1.00 53.42 H new ATOM 0 HB2 PRO A 29 -0.146 3.895 -15.442 1.00 50.01 H new ATOM 0 HB3 PRO A 29 -0.337 5.634 -15.549 1.00 50.01 H new ATOM 0 HG2 PRO A 29 0.859 3.733 -17.556 1.00 12.00 H new ATOM 0 HG3 PRO A 29 -0.230 5.078 -17.828 1.00 12.00 H new ATOM 0 HD2 PRO A 29 2.448 5.300 -18.271 1.00 1.33 H new ATOM 0 HD3 PRO A 29 1.493 6.669 -17.737 1.00 1.33 H new ATOM 458 N GLY A 30 2.457 3.484 -13.384 1.00 24.30 N ATOM 459 CA GLY A 30 2.998 2.242 -12.866 1.00 11.12 C ATOM 460 C GLY A 30 4.433 2.384 -12.400 1.00 70.13 C ATOM 461 O GLY A 30 5.170 1.400 -12.323 1.00 24.41 O ATOM 0 H GLY A 30 2.237 4.184 -12.675 1.00 24.30 H new ATOM 0 HA2 GLY A 30 2.382 1.900 -12.035 1.00 11.12 H new ATOM 0 HA3 GLY A 30 2.945 1.476 -13.639 1.00 11.12 H new ATOM 465 N LYS A 31 4.834 3.613 -12.090 1.00 55.13 N ATOM 466 CA LYS A 31 6.191 3.882 -11.630 1.00 74.22 C ATOM 467 C LYS A 31 6.192 4.934 -10.526 1.00 20.55 C ATOM 468 O LYS A 31 5.781 6.074 -10.742 1.00 33.52 O ATOM 469 CB LYS A 31 7.064 4.351 -12.797 1.00 64.31 C ATOM 470 CG LYS A 31 8.287 3.481 -13.030 1.00 24.43 C ATOM 471 CD LYS A 31 9.519 4.319 -13.325 1.00 74.32 C ATOM 472 CE LYS A 31 10.263 3.804 -14.549 1.00 24.43 C ATOM 473 NZ LYS A 31 11.432 2.961 -14.171 1.00 53.55 N ATOM 0 H LYS A 31 4.238 4.438 -12.149 1.00 55.13 H new ATOM 0 HA LYS A 31 6.601 2.956 -11.227 1.00 74.22 H new ATOM 0 HB2 LYS A 31 6.462 4.368 -13.706 1.00 64.31 H new ATOM 0 HB3 LYS A 31 7.387 5.375 -12.609 1.00 64.31 H new ATOM 0 HG2 LYS A 31 8.468 2.863 -12.150 1.00 24.43 H new ATOM 0 HG3 LYS A 31 8.099 2.803 -13.863 1.00 24.43 H new ATOM 0 HD2 LYS A 31 9.225 5.356 -13.486 1.00 74.32 H new ATOM 0 HD3 LYS A 31 10.184 4.307 -12.462 1.00 74.32 H new ATOM 0 HE2 LYS A 31 9.582 3.223 -15.171 1.00 24.43 H new ATOM 0 HE3 LYS A 31 10.602 4.648 -15.150 1.00 24.43 H new ATOM 0 HZ1 LYS A 31 11.913 2.629 -15.031 1.00 53.55 H new ATOM 0 HZ2 LYS A 31 12.094 3.523 -13.599 1.00 53.55 H new ATOM 0 HZ3 LYS A 31 11.106 2.142 -13.619 1.00 53.55 H new ATOM 487 N GLU A 32 6.658 4.544 -9.343 1.00 2.31 N ATOM 488 CA GLU A 32 6.712 5.455 -8.206 1.00 12.12 C ATOM 489 C GLU A 32 7.346 6.785 -8.604 1.00 3.31 C ATOM 490 O GLU A 32 8.358 6.818 -9.304 1.00 31.03 O ATOM 491 CB GLU A 32 7.501 4.824 -7.057 1.00 63.13 C ATOM 492 CG GLU A 32 6.631 4.378 -5.894 1.00 24.51 C ATOM 493 CD GLU A 32 6.066 2.985 -6.089 1.00 40.04 C ATOM 494 OE1 GLU A 32 6.847 2.068 -6.417 1.00 32.04 O ATOM 495 OE2 GLU A 32 4.842 2.813 -5.914 1.00 0.33 O ATOM 0 H GLU A 32 7.003 3.604 -9.148 1.00 2.31 H new ATOM 0 HA GLU A 32 5.691 5.644 -7.875 1.00 12.12 H new ATOM 0 HB2 GLU A 32 8.054 3.965 -7.436 1.00 63.13 H new ATOM 0 HB3 GLU A 32 8.237 5.542 -6.695 1.00 63.13 H new ATOM 0 HG2 GLU A 32 7.218 4.403 -4.976 1.00 24.51 H new ATOM 0 HG3 GLU A 32 5.811 5.084 -5.767 1.00 24.51 H new ATOM 502 N TYR A 33 6.742 7.879 -8.153 1.00 42.15 N ATOM 503 CA TYR A 33 7.244 9.212 -8.464 1.00 33.40 C ATOM 504 C TYR A 33 7.545 9.993 -7.188 1.00 33.24 C ATOM 505 O TYR A 33 6.634 10.427 -6.485 1.00 33.14 O ATOM 506 CB TYR A 33 6.230 9.977 -9.316 1.00 14.12 C ATOM 507 CG TYR A 33 6.137 9.478 -10.740 1.00 70.34 C ATOM 508 CD1 TYR A 33 7.184 9.669 -11.634 1.00 61.12 C ATOM 509 CD2 TYR A 33 5.004 8.815 -11.192 1.00 15.45 C ATOM 510 CE1 TYR A 33 7.103 9.215 -12.936 1.00 43.03 C ATOM 511 CE2 TYR A 33 4.914 8.357 -12.493 1.00 10.21 C ATOM 512 CZ TYR A 33 5.966 8.560 -13.361 1.00 23.31 C ATOM 513 OH TYR A 33 5.883 8.106 -14.658 1.00 25.51 O ATOM 0 H TYR A 33 5.904 7.869 -7.571 1.00 42.15 H new ATOM 0 HA TYR A 33 8.171 9.100 -9.027 1.00 33.40 H new ATOM 0 HB2 TYR A 33 5.248 9.904 -8.849 1.00 14.12 H new ATOM 0 HB3 TYR A 33 6.500 11.033 -9.327 1.00 14.12 H new ATOM 0 HD1 TYR A 33 8.076 10.181 -11.305 1.00 61.12 H new ATOM 0 HD2 TYR A 33 4.178 8.654 -10.515 1.00 15.45 H new ATOM 0 HE1 TYR A 33 7.926 9.372 -13.618 1.00 43.03 H new ATOM 0 HE2 TYR A 33 4.025 7.843 -12.828 1.00 10.21 H new ATOM 0 HH TYR A 33 5.498 7.205 -14.665 1.00 25.51 H new ATOM 523 N ASN A 34 8.830 10.167 -6.897 1.00 33.20 N ATOM 524 CA ASN A 34 9.253 10.895 -5.706 1.00 1.35 C ATOM 525 C ASN A 34 9.172 12.401 -5.933 1.00 23.03 C ATOM 526 O ASN A 34 9.047 12.862 -7.067 1.00 73.34 O ATOM 527 CB ASN A 34 10.680 10.501 -5.322 1.00 41.13 C ATOM 528 CG ASN A 34 10.968 9.036 -5.589 1.00 41.02 C ATOM 529 OD1 ASN A 34 11.079 8.614 -6.740 1.00 3.34 O ATOM 530 ND2 ASN A 34 11.090 8.253 -4.523 1.00 70.43 N ATOM 0 H ASN A 34 9.597 9.814 -7.470 1.00 33.20 H new ATOM 0 HA ASN A 34 8.579 10.632 -4.890 1.00 1.35 H new ATOM 0 HB2 ASN A 34 11.386 11.115 -5.881 1.00 41.13 H new ATOM 0 HB3 ASN A 34 10.840 10.713 -4.265 1.00 41.13 H new ATOM 0 HD21 ASN A 34 11.284 7.258 -4.640 1.00 70.43 H new ATOM 0 HD22 ASN A 34 10.990 8.646 -3.587 1.00 70.43 H new ATOM 537 N GLN A 35 9.243 13.162 -4.845 1.00 71.35 N ATOM 538 CA GLN A 35 9.178 14.617 -4.926 1.00 32.55 C ATOM 539 C GLN A 35 10.244 15.157 -5.872 1.00 71.55 C ATOM 540 O GLN A 35 11.378 14.680 -5.885 1.00 4.11 O ATOM 541 CB GLN A 35 9.352 15.233 -3.536 1.00 52.34 C ATOM 542 CG GLN A 35 10.788 15.213 -3.037 1.00 2.11 C ATOM 543 CD GLN A 35 11.325 13.806 -2.861 1.00 42.52 C ATOM 544 OE1 GLN A 35 11.140 13.247 -1.671 1.00 1.43 O flip ATOM 545 NE2 GLN A 35 11.900 13.229 -3.784 1.00 32.32 N flip ATOM 0 H GLN A 35 9.345 12.796 -3.899 1.00 71.35 H new ATOM 0 HA GLN A 35 8.199 14.892 -5.318 1.00 32.55 H new ATOM 0 HB2 GLN A 35 8.998 16.264 -3.558 1.00 52.34 H new ATOM 0 HB3 GLN A 35 8.722 14.694 -2.828 1.00 52.34 H new ATOM 0 HG2 GLN A 35 11.421 15.754 -3.741 1.00 2.11 H new ATOM 0 HG3 GLN A 35 10.845 15.741 -2.085 1.00 2.11 H new ATOM 0 HE21 GLN A 35 12.020 13.697 -4.682 1.00 32.32 H new ATOM 0 HE22 GLN A 35 12.257 12.283 -3.651 1.00 32.32 H new ATOM 554 N GLY A 36 9.872 16.158 -6.665 1.00 50.12 N ATOM 555 CA GLY A 36 10.808 16.747 -7.605 1.00 1.35 C ATOM 556 C GLY A 36 10.719 16.120 -8.982 1.00 23.23 C ATOM 557 O GLY A 36 11.020 16.766 -9.986 1.00 74.42 O ATOM 0 H GLY A 36 8.939 16.571 -6.673 1.00 50.12 H new ATOM 0 HA2 GLY A 36 10.615 17.817 -7.683 1.00 1.35 H new ATOM 0 HA3 GLY A 36 11.822 16.633 -7.222 1.00 1.35 H new ATOM 561 N ASP A 37 10.304 14.859 -9.030 1.00 62.14 N ATOM 562 CA ASP A 37 10.177 14.144 -10.295 1.00 31.13 C ATOM 563 C ASP A 37 9.309 14.925 -11.277 1.00 63.13 C ATOM 564 O ASP A 37 8.223 15.389 -10.928 1.00 33.24 O ATOM 565 CB ASP A 37 9.580 12.756 -10.062 1.00 13.33 C ATOM 566 CG ASP A 37 10.561 11.806 -9.404 1.00 73.52 C ATOM 567 OD1 ASP A 37 11.520 12.291 -8.766 1.00 3.04 O ATOM 568 OD2 ASP A 37 10.372 10.578 -9.526 1.00 11.34 O ATOM 0 H ASP A 37 10.050 14.311 -8.208 1.00 62.14 H new ATOM 0 HA ASP A 37 11.173 14.036 -10.724 1.00 31.13 H new ATOM 0 HB2 ASP A 37 8.692 12.846 -9.437 1.00 13.33 H new ATOM 0 HB3 ASP A 37 9.258 12.338 -11.016 1.00 13.33 H new ATOM 573 N ILE A 38 9.796 15.070 -12.505 1.00 34.25 N ATOM 574 CA ILE A 38 9.066 15.795 -13.536 1.00 61.11 C ATOM 575 C ILE A 38 8.839 14.924 -14.765 1.00 54.24 C ATOM 576 O ILE A 38 9.737 14.206 -15.205 1.00 33.31 O ATOM 577 CB ILE A 38 9.810 17.076 -13.958 1.00 62.01 C ATOM 578 CG1 ILE A 38 9.995 18.005 -12.756 1.00 21.20 C ATOM 579 CG2 ILE A 38 9.054 17.786 -15.072 1.00 34.45 C ATOM 580 CD1 ILE A 38 11.430 18.431 -12.536 1.00 11.55 C ATOM 0 H ILE A 38 10.694 14.694 -12.810 1.00 34.25 H new ATOM 0 HA ILE A 38 8.103 16.069 -13.106 1.00 61.11 H new ATOM 0 HB ILE A 38 10.795 16.799 -14.334 1.00 62.01 H new ATOM 0 HG12 ILE A 38 9.378 18.893 -12.895 1.00 21.20 H new ATOM 0 HG13 ILE A 38 9.632 17.502 -11.859 1.00 21.20 H new ATOM 0 HG21 ILE A 38 9.593 18.689 -15.359 1.00 34.45 H new ATOM 0 HG22 ILE A 38 8.970 17.124 -15.934 1.00 34.45 H new ATOM 0 HG23 ILE A 38 8.057 18.054 -14.722 1.00 34.45 H new ATOM 0 HD11 ILE A 38 11.486 19.088 -11.668 1.00 11.55 H new ATOM 0 HD12 ILE A 38 12.049 17.550 -12.365 1.00 11.55 H new ATOM 0 HD13 ILE A 38 11.791 18.962 -13.417 1.00 11.55 H new ATOM 592 N VAL A 39 7.632 14.992 -15.319 1.00 62.32 N ATOM 593 CA VAL A 39 7.288 14.211 -16.501 1.00 31.31 C ATOM 594 C VAL A 39 6.423 15.020 -17.461 1.00 52.02 C ATOM 595 O VAL A 39 5.674 15.901 -17.044 1.00 44.44 O ATOM 596 CB VAL A 39 6.541 12.918 -16.122 1.00 63.35 C ATOM 597 CG1 VAL A 39 7.309 12.152 -15.055 1.00 3.04 C ATOM 598 CG2 VAL A 39 5.131 13.236 -15.651 1.00 4.11 C ATOM 0 H VAL A 39 6.876 15.580 -14.968 1.00 62.32 H new ATOM 0 HA VAL A 39 8.226 13.950 -16.992 1.00 31.31 H new ATOM 0 HB VAL A 39 6.469 12.287 -17.008 1.00 63.35 H new ATOM 0 HG11 VAL A 39 6.767 11.242 -14.799 1.00 3.04 H new ATOM 0 HG12 VAL A 39 8.297 11.891 -15.434 1.00 3.04 H new ATOM 0 HG13 VAL A 39 7.414 12.773 -14.166 1.00 3.04 H new ATOM 0 HG21 VAL A 39 4.618 12.311 -15.388 1.00 4.11 H new ATOM 0 HG22 VAL A 39 5.177 13.887 -14.778 1.00 4.11 H new ATOM 0 HG23 VAL A 39 4.585 13.739 -16.450 1.00 4.11 H new ATOM 608 N GLU A 40 6.535 14.714 -18.750 1.00 42.31 N ATOM 609 CA GLU A 40 5.763 15.414 -19.771 1.00 71.30 C ATOM 610 C GLU A 40 4.398 14.761 -19.964 1.00 13.23 C ATOM 611 O GLU A 40 4.289 13.537 -20.046 1.00 12.02 O ATOM 612 CB GLU A 40 6.526 15.430 -21.097 1.00 1.44 C ATOM 613 CG GLU A 40 5.748 16.064 -22.238 1.00 60.22 C ATOM 614 CD GLU A 40 6.530 16.081 -23.538 1.00 21.23 C ATOM 615 OE1 GLU A 40 7.740 15.773 -23.507 1.00 5.42 O ATOM 616 OE2 GLU A 40 5.931 16.403 -24.585 1.00 4.43 O ATOM 0 H GLU A 40 7.152 13.987 -19.112 1.00 42.31 H new ATOM 0 HA GLU A 40 5.611 16.440 -19.436 1.00 71.30 H new ATOM 0 HB2 GLU A 40 7.462 15.971 -20.962 1.00 1.44 H new ATOM 0 HB3 GLU A 40 6.786 14.407 -21.370 1.00 1.44 H new ATOM 0 HG2 GLU A 40 4.817 15.518 -22.386 1.00 60.22 H new ATOM 0 HG3 GLU A 40 5.479 17.085 -21.967 1.00 60.22 H new ATOM 623 N TYR A 41 3.359 15.585 -20.035 1.00 65.40 N ATOM 624 CA TYR A 41 1.999 15.089 -20.216 1.00 34.44 C ATOM 625 C TYR A 41 1.225 15.966 -21.193 1.00 13.33 C ATOM 626 O TYR A 41 0.943 17.129 -20.912 1.00 24.33 O ATOM 627 CB TYR A 41 1.271 15.036 -18.871 1.00 43.33 C ATOM 628 CG TYR A 41 -0.099 14.399 -18.950 1.00 22.41 C ATOM 629 CD1 TYR A 41 -0.242 13.019 -19.012 1.00 23.05 C ATOM 630 CD2 TYR A 41 -1.249 15.178 -18.961 1.00 45.03 C ATOM 631 CE1 TYR A 41 -1.491 12.433 -19.084 1.00 42.21 C ATOM 632 CE2 TYR A 41 -2.502 14.602 -19.032 1.00 32.33 C ATOM 633 CZ TYR A 41 -2.618 13.229 -19.093 1.00 13.40 C ATOM 634 OH TYR A 41 -3.864 12.649 -19.164 1.00 61.40 O ATOM 0 H TYR A 41 3.432 16.600 -19.970 1.00 65.40 H new ATOM 0 HA TYR A 41 2.058 14.082 -20.630 1.00 34.44 H new ATOM 0 HB2 TYR A 41 1.881 14.480 -18.159 1.00 43.33 H new ATOM 0 HB3 TYR A 41 1.170 16.049 -18.482 1.00 43.33 H new ATOM 0 HD1 TYR A 41 0.638 12.393 -19.004 1.00 23.05 H new ATOM 0 HD2 TYR A 41 -1.162 16.253 -18.913 1.00 45.03 H new ATOM 0 HE1 TYR A 41 -1.585 11.358 -19.133 1.00 42.21 H new ATOM 0 HE2 TYR A 41 -3.386 15.223 -19.040 1.00 32.33 H new ATOM 0 HH TYR A 41 -4.551 13.348 -19.159 1.00 61.40 H new ATOM 644 N ASN A 42 0.882 15.397 -22.345 1.00 31.41 N ATOM 645 CA ASN A 42 0.139 16.126 -23.366 1.00 3.30 C ATOM 646 C ASN A 42 0.845 17.429 -23.727 1.00 34.10 C ATOM 647 O ASN A 42 0.204 18.457 -23.940 1.00 32.32 O ATOM 648 CB ASN A 42 -1.282 16.421 -22.879 1.00 54.34 C ATOM 649 CG ASN A 42 -2.159 15.184 -22.873 1.00 42.35 C ATOM 650 OD1 ASN A 42 -1.755 14.176 -22.109 1.00 15.24 O flip ATOM 651 ND2 ASN A 42 -3.188 15.137 -23.547 1.00 52.35 N flip ATOM 0 H ASN A 42 1.107 14.434 -22.594 1.00 31.41 H new ATOM 0 HA ASN A 42 0.089 15.502 -24.258 1.00 3.30 H new ATOM 0 HB2 ASN A 42 -1.239 16.838 -21.873 1.00 54.34 H new ATOM 0 HB3 ASN A 42 -1.733 17.179 -23.519 1.00 54.34 H new ATOM 0 HD21 ASN A 42 -3.460 15.936 -24.120 1.00 52.35 H new ATOM 0 HD22 ASN A 42 -3.769 14.299 -23.533 1.00 52.35 H new ATOM 658 N GLY A 43 2.172 17.377 -23.795 1.00 72.11 N ATOM 659 CA GLY A 43 2.944 18.559 -24.132 1.00 23.43 C ATOM 660 C GLY A 43 3.094 19.507 -22.957 1.00 40.34 C ATOM 661 O GLY A 43 3.427 20.679 -23.135 1.00 32.41 O ATOM 0 H GLY A 43 2.726 16.538 -23.623 1.00 72.11 H new ATOM 0 HA2 GLY A 43 3.932 18.257 -24.480 1.00 23.43 H new ATOM 0 HA3 GLY A 43 2.461 19.082 -24.958 1.00 23.43 H new ATOM 665 N LYS A 44 2.846 19.000 -21.755 1.00 23.21 N ATOM 666 CA LYS A 44 2.954 19.808 -20.546 1.00 62.33 C ATOM 667 C LYS A 44 4.126 19.347 -19.686 1.00 44.32 C ATOM 668 O LYS A 44 4.875 18.448 -20.070 1.00 73.54 O ATOM 669 CB LYS A 44 1.655 19.734 -19.740 1.00 51.14 C ATOM 670 CG LYS A 44 1.213 21.072 -19.173 1.00 51.43 C ATOM 671 CD LYS A 44 -0.142 21.489 -19.720 1.00 74.33 C ATOM 672 CE LYS A 44 -0.896 22.366 -18.733 1.00 41.24 C ATOM 673 NZ LYS A 44 -2.363 22.120 -18.781 1.00 4.34 N ATOM 0 H LYS A 44 2.568 18.032 -21.591 1.00 23.21 H new ATOM 0 HA LYS A 44 3.130 20.841 -20.845 1.00 62.33 H new ATOM 0 HB2 LYS A 44 0.864 19.340 -20.378 1.00 51.14 H new ATOM 0 HB3 LYS A 44 1.786 19.027 -18.921 1.00 51.14 H new ATOM 0 HG2 LYS A 44 1.164 21.009 -18.086 1.00 51.43 H new ATOM 0 HG3 LYS A 44 1.954 21.834 -19.415 1.00 51.43 H new ATOM 0 HD2 LYS A 44 -0.007 22.028 -20.658 1.00 74.33 H new ATOM 0 HD3 LYS A 44 -0.733 20.601 -19.945 1.00 74.33 H new ATOM 0 HE2 LYS A 44 -0.529 22.176 -17.724 1.00 41.24 H new ATOM 0 HE3 LYS A 44 -0.696 23.415 -18.953 1.00 41.24 H new ATOM 0 HZ1 LYS A 44 -2.841 22.737 -18.094 1.00 4.34 H new ATOM 0 HZ2 LYS A 44 -2.718 22.325 -19.737 1.00 4.34 H new ATOM 0 HZ3 LYS A 44 -2.556 21.125 -18.546 1.00 4.34 H new ATOM 687 N LEU A 45 4.279 19.966 -18.521 1.00 43.43 N ATOM 688 CA LEU A 45 5.359 19.619 -17.605 1.00 11.13 C ATOM 689 C LEU A 45 4.919 19.788 -16.154 1.00 51.03 C ATOM 690 O LEU A 45 4.699 20.906 -15.688 1.00 71.52 O ATOM 691 CB LEU A 45 6.589 20.486 -17.882 1.00 23.35 C ATOM 692 CG LEU A 45 7.581 19.936 -18.907 1.00 11.42 C ATOM 693 CD1 LEU A 45 8.737 20.905 -19.104 1.00 13.12 C ATOM 694 CD2 LEU A 45 8.094 18.571 -18.474 1.00 20.13 C ATOM 0 H LEU A 45 3.668 20.712 -18.188 1.00 43.43 H new ATOM 0 HA LEU A 45 5.617 18.572 -17.767 1.00 11.13 H new ATOM 0 HB2 LEU A 45 6.250 21.464 -18.223 1.00 23.35 H new ATOM 0 HB3 LEU A 45 7.118 20.642 -16.942 1.00 23.35 H new ATOM 0 HG LEU A 45 7.064 19.821 -19.860 1.00 11.42 H new ATOM 0 HD11 LEU A 45 9.433 20.497 -19.837 1.00 13.12 H new ATOM 0 HD12 LEU A 45 8.354 21.861 -19.461 1.00 13.12 H new ATOM 0 HD13 LEU A 45 9.254 21.052 -18.156 1.00 13.12 H new ATOM 0 HD21 LEU A 45 8.799 18.195 -19.216 1.00 20.13 H new ATOM 0 HD22 LEU A 45 8.595 18.660 -17.510 1.00 20.13 H new ATOM 0 HD23 LEU A 45 7.257 17.879 -18.386 1.00 20.13 H new ATOM 706 N TYR A 46 4.796 18.671 -15.445 1.00 4.13 N ATOM 707 CA TYR A 46 4.382 18.696 -14.047 1.00 70.02 C ATOM 708 C TYR A 46 5.487 18.159 -13.143 1.00 20.02 C ATOM 709 O TYR A 46 6.352 17.402 -13.582 1.00 72.43 O ATOM 710 CB TYR A 46 3.106 17.874 -13.857 1.00 33.54 C ATOM 711 CG TYR A 46 1.948 18.347 -14.705 1.00 64.24 C ATOM 712 CD1 TYR A 46 1.097 19.350 -14.257 1.00 43.14 C ATOM 713 CD2 TYR A 46 1.706 17.793 -15.956 1.00 1.33 C ATOM 714 CE1 TYR A 46 0.036 19.786 -15.029 1.00 74.33 C ATOM 715 CE2 TYR A 46 0.649 18.223 -16.735 1.00 53.32 C ATOM 716 CZ TYR A 46 -0.183 19.219 -16.267 1.00 74.34 C ATOM 717 OH TYR A 46 -1.236 19.651 -17.041 1.00 3.25 O ATOM 0 H TYR A 46 4.977 17.738 -15.815 1.00 4.13 H new ATOM 0 HA TYR A 46 4.183 19.731 -13.771 1.00 70.02 H new ATOM 0 HB2 TYR A 46 3.317 16.831 -14.095 1.00 33.54 H new ATOM 0 HB3 TYR A 46 2.815 17.909 -12.807 1.00 33.54 H new ATOM 0 HD1 TYR A 46 1.267 19.797 -13.289 1.00 43.14 H new ATOM 0 HD2 TYR A 46 2.355 17.013 -16.326 1.00 1.33 H new ATOM 0 HE1 TYR A 46 -0.617 20.565 -14.665 1.00 74.33 H new ATOM 0 HE2 TYR A 46 0.475 17.782 -17.705 1.00 53.32 H new ATOM 0 HH TYR A 46 -1.250 19.151 -17.884 1.00 3.25 H new ATOM 727 N LYS A 47 5.449 18.554 -11.874 1.00 52.34 N ATOM 728 CA LYS A 47 6.444 18.113 -10.905 1.00 75.43 C ATOM 729 C LYS A 47 5.777 17.637 -9.619 1.00 61.01 C ATOM 730 O LYS A 47 5.045 18.388 -8.974 1.00 10.31 O ATOM 731 CB LYS A 47 7.423 19.248 -10.596 1.00 30.42 C ATOM 732 CG LYS A 47 8.354 18.947 -9.433 1.00 3.31 C ATOM 733 CD LYS A 47 9.702 19.627 -9.608 1.00 43.32 C ATOM 734 CE LYS A 47 9.828 20.853 -8.715 1.00 53.44 C ATOM 735 NZ LYS A 47 11.189 21.451 -8.784 1.00 55.02 N ATOM 0 H LYS A 47 4.739 19.179 -11.493 1.00 52.34 H new ATOM 0 HA LYS A 47 6.993 17.277 -11.339 1.00 75.43 H new ATOM 0 HB2 LYS A 47 8.020 19.454 -11.485 1.00 30.42 H new ATOM 0 HB3 LYS A 47 6.858 20.154 -10.374 1.00 30.42 H new ATOM 0 HG2 LYS A 47 7.895 19.281 -8.502 1.00 3.31 H new ATOM 0 HG3 LYS A 47 8.497 17.870 -9.349 1.00 3.31 H new ATOM 0 HD2 LYS A 47 10.500 18.922 -9.374 1.00 43.32 H new ATOM 0 HD3 LYS A 47 9.831 19.920 -10.650 1.00 43.32 H new ATOM 0 HE2 LYS A 47 9.089 21.597 -9.013 1.00 53.44 H new ATOM 0 HE3 LYS A 47 9.605 20.576 -7.685 1.00 53.44 H new ATOM 0 HZ1 LYS A 47 11.234 22.283 -8.162 1.00 55.02 H new ATOM 0 HZ2 LYS A 47 11.892 20.750 -8.476 1.00 55.02 H new ATOM 0 HZ3 LYS A 47 11.393 21.738 -9.763 1.00 55.02 H new ATOM 749 N ALA A 48 6.036 16.387 -9.251 1.00 21.23 N ATOM 750 CA ALA A 48 5.463 15.813 -8.039 1.00 62.21 C ATOM 751 C ALA A 48 5.950 16.553 -6.798 1.00 44.11 C ATOM 752 O ALA A 48 7.138 16.538 -6.479 1.00 62.34 O ATOM 753 CB ALA A 48 5.806 14.334 -7.942 1.00 21.44 C ATOM 0 H ALA A 48 6.639 15.752 -9.774 1.00 21.23 H new ATOM 0 HA ALA A 48 4.380 15.921 -8.093 1.00 62.21 H new ATOM 0 HB1 ALA A 48 5.372 13.919 -7.033 1.00 21.44 H new ATOM 0 HB2 ALA A 48 5.403 13.810 -8.809 1.00 21.44 H new ATOM 0 HB3 ALA A 48 6.889 14.213 -7.915 1.00 21.44 H new ATOM 759 N LYS A 49 5.024 17.202 -6.100 1.00 2.44 N ATOM 760 CA LYS A 49 5.357 17.949 -4.892 1.00 15.41 C ATOM 761 C LYS A 49 5.970 17.032 -3.839 1.00 4.11 C ATOM 762 O LYS A 49 7.015 17.340 -3.266 1.00 65.55 O ATOM 763 CB LYS A 49 4.107 18.629 -4.328 1.00 74.12 C ATOM 764 CG LYS A 49 3.284 19.356 -5.376 1.00 54.14 C ATOM 765 CD LYS A 49 2.350 20.376 -4.745 1.00 34.24 C ATOM 766 CE LYS A 49 2.346 21.684 -5.521 1.00 21.25 C ATOM 767 NZ LYS A 49 1.791 22.805 -4.713 1.00 73.33 N ATOM 0 H LYS A 49 4.036 17.226 -6.350 1.00 2.44 H new ATOM 0 HA LYS A 49 6.090 18.712 -5.155 1.00 15.41 H new ATOM 0 HB2 LYS A 49 3.482 17.878 -3.844 1.00 74.12 H new ATOM 0 HB3 LYS A 49 4.407 19.339 -3.557 1.00 74.12 H new ATOM 0 HG2 LYS A 49 3.950 19.857 -6.079 1.00 54.14 H new ATOM 0 HG3 LYS A 49 2.702 18.633 -5.948 1.00 54.14 H new ATOM 0 HD2 LYS A 49 1.339 19.971 -4.708 1.00 34.24 H new ATOM 0 HD3 LYS A 49 2.656 20.563 -3.716 1.00 34.24 H new ATOM 0 HE2 LYS A 49 3.363 21.927 -5.829 1.00 21.25 H new ATOM 0 HE3 LYS A 49 1.757 21.565 -6.430 1.00 21.25 H new ATOM 0 HZ1 LYS A 49 1.805 23.679 -5.276 1.00 73.33 H new ATOM 0 HZ2 LYS A 49 0.812 22.585 -4.440 1.00 73.33 H new ATOM 0 HZ3 LYS A 49 2.368 22.935 -3.858 1.00 73.33 H new ATOM 781 N TYR A 50 5.314 15.904 -3.588 1.00 41.31 N ATOM 782 CA TYR A 50 5.795 14.944 -2.602 1.00 64.51 C ATOM 783 C TYR A 50 5.580 13.513 -3.086 1.00 21.12 C ATOM 784 O TYR A 50 4.963 13.284 -4.125 1.00 0.32 O ATOM 785 CB TYR A 50 5.083 15.154 -1.264 1.00 43.52 C ATOM 786 CG TYR A 50 3.651 14.665 -1.257 1.00 71.13 C ATOM 787 CD1 TYR A 50 2.692 15.252 -2.073 1.00 60.42 C ATOM 788 CD2 TYR A 50 3.259 13.617 -0.435 1.00 21.44 C ATOM 789 CE1 TYR A 50 1.383 14.810 -2.070 1.00 30.42 C ATOM 790 CE2 TYR A 50 1.953 13.166 -0.425 1.00 62.24 C ATOM 791 CZ TYR A 50 1.019 13.767 -1.244 1.00 34.10 C ATOM 792 OH TYR A 50 -0.283 13.322 -1.237 1.00 31.22 O ATOM 0 H TYR A 50 4.448 15.632 -4.054 1.00 41.31 H new ATOM 0 HA TYR A 50 6.864 15.106 -2.466 1.00 64.51 H new ATOM 0 HB2 TYR A 50 5.638 14.637 -0.481 1.00 43.52 H new ATOM 0 HB3 TYR A 50 5.097 16.216 -1.017 1.00 43.52 H new ATOM 0 HD1 TYR A 50 2.975 16.068 -2.721 1.00 60.42 H new ATOM 0 HD2 TYR A 50 3.988 13.146 0.208 1.00 21.44 H new ATOM 0 HE1 TYR A 50 0.650 15.278 -2.710 1.00 30.42 H new ATOM 0 HE2 TYR A 50 1.665 12.349 0.219 1.00 62.24 H new ATOM 0 HH TYR A 50 -0.372 12.582 -0.601 1.00 31.22 H new ATOM 802 N TRP A 51 6.094 12.555 -2.324 1.00 74.41 N ATOM 803 CA TRP A 51 5.959 11.145 -2.673 1.00 60.55 C ATOM 804 C TRP A 51 4.507 10.797 -2.976 1.00 32.45 C ATOM 805 O TRP A 51 3.654 10.820 -2.087 1.00 55.32 O ATOM 806 CB TRP A 51 6.483 10.264 -1.537 1.00 62.05 C ATOM 807 CG TRP A 51 7.202 9.041 -2.018 1.00 62.21 C ATOM 808 CD1 TRP A 51 8.452 8.988 -2.568 1.00 15.54 C ATOM 809 CD2 TRP A 51 6.716 7.695 -1.992 1.00 4.53 C ATOM 810 NE1 TRP A 51 8.770 7.689 -2.887 1.00 4.12 N ATOM 811 CE2 TRP A 51 7.722 6.876 -2.542 1.00 43.31 C ATOM 812 CE3 TRP A 51 5.528 7.100 -1.556 1.00 24.11 C ATOM 813 CZ2 TRP A 51 7.574 5.498 -2.668 1.00 21.24 C ATOM 814 CZ3 TRP A 51 5.383 5.732 -1.681 1.00 55.34 C ATOM 815 CH2 TRP A 51 6.401 4.943 -2.232 1.00 75.45 C ATOM 0 H TRP A 51 6.608 12.728 -1.460 1.00 74.41 H new ATOM 0 HA TRP A 51 6.552 10.959 -3.569 1.00 60.55 H new ATOM 0 HB2 TRP A 51 7.157 10.851 -0.913 1.00 62.05 H new ATOM 0 HB3 TRP A 51 5.647 9.961 -0.907 1.00 62.05 H new ATOM 0 HD1 TRP A 51 9.095 9.841 -2.728 1.00 15.54 H new ATOM 0 HE1 TRP A 51 9.644 7.380 -3.312 1.00 4.12 H new ATOM 0 HE3 TRP A 51 4.738 7.700 -1.129 1.00 24.11 H new ATOM 0 HZ2 TRP A 51 8.357 4.888 -3.095 1.00 21.24 H new ATOM 0 HZ3 TRP A 51 4.469 5.263 -1.348 1.00 55.34 H new ATOM 0 HH2 TRP A 51 6.258 3.876 -2.314 1.00 75.45 H new ATOM 826 N THR A 52 4.230 10.471 -4.235 1.00 61.13 N ATOM 827 CA THR A 52 2.880 10.118 -4.654 1.00 43.21 C ATOM 828 C THR A 52 2.896 9.354 -5.973 1.00 1.05 C ATOM 829 O THR A 52 3.810 9.511 -6.784 1.00 23.44 O ATOM 830 CB THR A 52 1.994 11.369 -4.809 1.00 73.44 C ATOM 831 OG1 THR A 52 2.135 12.215 -3.663 1.00 32.34 O ATOM 832 CG2 THR A 52 0.534 10.981 -4.983 1.00 12.31 C ATOM 0 H THR A 52 4.924 10.444 -4.982 1.00 61.13 H new ATOM 0 HA THR A 52 2.463 9.482 -3.873 1.00 43.21 H new ATOM 0 HB THR A 52 2.318 11.908 -5.699 1.00 73.44 H new ATOM 0 HG1 THR A 52 2.350 11.669 -2.878 1.00 32.34 H new ATOM 0 HG21 THR A 52 -0.071 11.881 -5.090 1.00 12.31 H new ATOM 0 HG22 THR A 52 0.426 10.362 -5.874 1.00 12.31 H new ATOM 0 HG23 THR A 52 0.200 10.421 -4.110 1.00 12.31 H new ATOM 840 N THR A 53 1.878 8.525 -6.184 1.00 54.50 N ATOM 841 CA THR A 53 1.775 7.736 -7.405 1.00 31.43 C ATOM 842 C THR A 53 0.404 7.898 -8.051 1.00 33.32 C ATOM 843 O THR A 53 -0.595 7.387 -7.545 1.00 30.52 O ATOM 844 CB THR A 53 2.028 6.241 -7.130 1.00 52.02 C ATOM 845 OG1 THR A 53 1.003 5.720 -6.279 1.00 14.04 O ATOM 846 CG2 THR A 53 3.389 6.033 -6.481 1.00 11.42 C ATOM 0 H THR A 53 1.113 8.383 -5.524 1.00 54.50 H new ATOM 0 HA THR A 53 2.540 8.107 -8.087 1.00 31.43 H new ATOM 0 HB THR A 53 2.013 5.711 -8.082 1.00 52.02 H new ATOM 0 HG1 THR A 53 0.149 6.150 -6.495 1.00 14.04 H new ATOM 0 HG21 THR A 53 3.545 4.970 -6.296 1.00 11.42 H new ATOM 0 HG22 THR A 53 4.169 6.405 -7.145 1.00 11.42 H new ATOM 0 HG23 THR A 53 3.428 6.575 -5.536 1.00 11.42 H new ATOM 854 N SER A 54 0.363 8.610 -9.172 1.00 65.41 N ATOM 855 CA SER A 54 -0.887 8.843 -9.885 1.00 13.42 C ATOM 856 C SER A 54 -0.664 9.746 -11.093 1.00 12.12 C ATOM 857 O SER A 54 0.241 10.581 -11.118 1.00 21.55 O ATOM 858 CB SER A 54 -1.924 9.469 -8.950 1.00 14.44 C ATOM 859 OG SER A 54 -2.742 10.396 -9.644 1.00 33.32 O ATOM 0 H SER A 54 1.182 9.036 -9.606 1.00 65.41 H new ATOM 0 HA SER A 54 -1.260 7.881 -10.237 1.00 13.42 H new ATOM 0 HB2 SER A 54 -2.545 8.686 -8.514 1.00 14.44 H new ATOM 0 HB3 SER A 54 -1.419 9.971 -8.125 1.00 14.44 H new ATOM 0 HG SER A 54 -3.397 10.781 -9.025 1.00 33.32 H new ATOM 865 N PRO A 55 -1.508 9.578 -12.122 1.00 33.44 N ATOM 866 CA PRO A 55 -1.424 10.368 -13.353 1.00 63.20 C ATOM 867 C PRO A 55 -1.825 11.824 -13.135 1.00 12.31 C ATOM 868 O PRO A 55 -2.589 12.153 -12.227 1.00 64.34 O ATOM 869 CB PRO A 55 -2.417 9.675 -14.289 1.00 15.42 C ATOM 870 CG PRO A 55 -3.392 9.008 -13.380 1.00 61.21 C ATOM 871 CD PRO A 55 -2.610 8.602 -12.162 1.00 32.34 C ATOM 0 HA PRO A 55 -0.407 10.408 -13.743 1.00 63.20 H new ATOM 0 HB2 PRO A 55 -2.912 10.393 -14.943 1.00 15.42 H new ATOM 0 HB3 PRO A 55 -1.916 8.951 -14.932 1.00 15.42 H new ATOM 0 HG2 PRO A 55 -4.204 9.685 -13.115 1.00 61.21 H new ATOM 0 HG3 PRO A 55 -3.844 8.140 -13.861 1.00 61.21 H new ATOM 0 HD2 PRO A 55 -3.220 8.647 -11.260 1.00 32.34 H new ATOM 0 HD3 PRO A 55 -2.239 7.580 -12.245 1.00 32.34 H new ATOM 879 N PRO A 56 -1.300 12.716 -13.988 1.00 24.03 N ATOM 880 CA PRO A 56 -1.590 14.152 -13.909 1.00 12.43 C ATOM 881 C PRO A 56 -3.028 14.474 -14.303 1.00 24.53 C ATOM 882 O PRO A 56 -3.537 13.966 -15.302 1.00 22.03 O ATOM 883 CB PRO A 56 -0.611 14.768 -14.911 1.00 34.14 C ATOM 884 CG PRO A 56 -0.325 13.673 -15.882 1.00 65.40 C ATOM 885 CD PRO A 56 -0.383 12.394 -15.093 1.00 42.52 C ATOM 0 HA PRO A 56 -1.480 14.535 -12.895 1.00 12.43 H new ATOM 0 HB2 PRO A 56 -1.046 15.635 -15.408 1.00 34.14 H new ATOM 0 HB3 PRO A 56 0.300 15.108 -14.417 1.00 34.14 H new ATOM 0 HG2 PRO A 56 -1.057 13.667 -16.690 1.00 65.40 H new ATOM 0 HG3 PRO A 56 0.655 13.804 -16.341 1.00 65.40 H new ATOM 0 HD2 PRO A 56 -0.756 11.566 -15.696 1.00 42.52 H new ATOM 0 HD3 PRO A 56 0.601 12.103 -14.726 1.00 42.52 H new ATOM 893 N SER A 57 -3.677 15.323 -13.511 1.00 0.24 N ATOM 894 CA SER A 57 -5.057 15.710 -13.776 1.00 23.23 C ATOM 895 C SER A 57 -5.561 16.682 -12.712 1.00 44.53 C ATOM 896 O SER A 57 -5.746 17.870 -12.980 1.00 2.21 O ATOM 897 CB SER A 57 -5.957 14.474 -13.820 1.00 4.20 C ATOM 898 OG SER A 57 -6.416 14.224 -15.137 1.00 75.34 O ATOM 0 H SER A 57 -3.269 15.755 -12.682 1.00 0.24 H new ATOM 0 HA SER A 57 -5.089 16.208 -14.745 1.00 23.23 H new ATOM 0 HB2 SER A 57 -5.408 13.607 -13.452 1.00 4.20 H new ATOM 0 HB3 SER A 57 -6.809 14.617 -13.156 1.00 4.20 H new ATOM 0 HG SER A 57 -5.651 14.040 -15.721 1.00 75.34 H new ATOM 904 N ASP A 58 -5.782 16.169 -11.508 1.00 75.50 N ATOM 905 CA ASP A 58 -6.263 16.990 -10.403 1.00 44.54 C ATOM 906 C ASP A 58 -5.572 16.607 -9.099 1.00 33.23 C ATOM 907 O ASP A 58 -5.698 15.476 -8.626 1.00 41.42 O ATOM 908 CB ASP A 58 -7.778 16.844 -10.254 1.00 44.51 C ATOM 909 CG ASP A 58 -8.517 18.134 -10.555 1.00 52.12 C ATOM 910 OD1 ASP A 58 -8.727 18.931 -9.616 1.00 75.31 O ATOM 911 OD2 ASP A 58 -8.884 18.346 -11.729 1.00 65.43 O ATOM 0 H ASP A 58 -5.636 15.188 -11.271 1.00 75.50 H new ATOM 0 HA ASP A 58 -6.026 18.030 -10.626 1.00 44.54 H new ATOM 0 HB2 ASP A 58 -8.132 16.061 -10.924 1.00 44.51 H new ATOM 0 HB3 ASP A 58 -8.011 16.524 -9.239 1.00 44.51 H new ATOM 916 N ASP A 59 -4.840 17.554 -8.522 1.00 10.35 N ATOM 917 CA ASP A 59 -4.129 17.314 -7.271 1.00 45.15 C ATOM 918 C ASP A 59 -4.766 18.095 -6.126 1.00 64.12 C ATOM 919 O ASP A 59 -4.312 19.178 -5.752 1.00 12.33 O ATOM 920 CB ASP A 59 -2.657 17.705 -7.416 1.00 24.41 C ATOM 921 CG ASP A 59 -2.454 18.847 -8.392 1.00 62.20 C ATOM 922 OD1 ASP A 59 -2.458 18.590 -9.615 1.00 64.31 O ATOM 923 OD2 ASP A 59 -2.291 19.997 -7.935 1.00 23.51 O ATOM 0 H ASP A 59 -4.723 18.494 -8.900 1.00 10.35 H new ATOM 0 HA ASP A 59 -4.194 16.251 -7.041 1.00 45.15 H new ATOM 0 HB2 ASP A 59 -2.262 17.990 -6.441 1.00 24.41 H new ATOM 0 HB3 ASP A 59 -2.086 16.839 -7.751 1.00 24.41 H new ATOM 928 N PRO A 60 -5.843 17.536 -5.555 1.00 62.11 N ATOM 929 CA PRO A 60 -6.565 18.163 -4.444 1.00 44.23 C ATOM 930 C PRO A 60 -5.757 18.160 -3.152 1.00 60.30 C ATOM 931 O PRO A 60 -6.108 18.840 -2.186 1.00 3.43 O ATOM 932 CB PRO A 60 -7.815 17.292 -4.296 1.00 73.21 C ATOM 933 CG PRO A 60 -7.417 15.964 -4.844 1.00 25.33 C ATOM 934 CD PRO A 60 -6.438 16.249 -5.949 1.00 43.14 C ATOM 0 HA PRO A 60 -6.782 19.213 -4.640 1.00 44.23 H new ATOM 0 HB2 PRO A 60 -8.122 17.214 -3.253 1.00 73.21 H new ATOM 0 HB3 PRO A 60 -8.657 17.711 -4.846 1.00 73.21 H new ATOM 0 HG2 PRO A 60 -6.964 15.343 -4.071 1.00 25.33 H new ATOM 0 HG3 PRO A 60 -8.284 15.422 -5.221 1.00 25.33 H new ATOM 0 HD2 PRO A 60 -5.684 15.466 -6.030 1.00 43.14 H new ATOM 0 HD3 PRO A 60 -6.934 16.315 -6.918 1.00 43.14 H new ATOM 942 N TYR A 61 -4.673 17.393 -3.139 1.00 11.21 N ATOM 943 CA TYR A 61 -3.816 17.300 -1.964 1.00 20.13 C ATOM 944 C TYR A 61 -2.445 17.911 -2.239 1.00 4.11 C ATOM 945 O TYR A 61 -1.602 18.001 -1.347 1.00 61.21 O ATOM 946 CB TYR A 61 -3.658 15.841 -1.535 1.00 13.33 C ATOM 947 CG TYR A 61 -3.924 14.851 -2.647 1.00 53.22 C ATOM 948 CD1 TYR A 61 -3.062 14.748 -3.732 1.00 12.11 C ATOM 949 CD2 TYR A 61 -5.036 14.019 -2.612 1.00 1.42 C ATOM 950 CE1 TYR A 61 -3.302 13.845 -4.751 1.00 1.11 C ATOM 951 CE2 TYR A 61 -5.282 13.113 -3.626 1.00 2.42 C ATOM 952 CZ TYR A 61 -4.413 13.030 -4.693 1.00 3.10 C ATOM 953 OH TYR A 61 -4.655 12.129 -5.705 1.00 61.54 O ATOM 0 H TYR A 61 -4.367 16.826 -3.930 1.00 11.21 H new ATOM 0 HA TYR A 61 -4.289 17.860 -1.157 1.00 20.13 H new ATOM 0 HB2 TYR A 61 -2.646 15.689 -1.159 1.00 13.33 H new ATOM 0 HB3 TYR A 61 -4.339 15.638 -0.709 1.00 13.33 H new ATOM 0 HD1 TYR A 61 -2.190 15.384 -3.780 1.00 12.11 H new ATOM 0 HD2 TYR A 61 -5.720 14.081 -1.778 1.00 1.42 H new ATOM 0 HE1 TYR A 61 -2.623 13.778 -5.588 1.00 1.11 H new ATOM 0 HE2 TYR A 61 -6.151 12.473 -3.583 1.00 2.42 H new ATOM 0 HH TYR A 61 -5.477 11.632 -5.511 1.00 61.54 H new ATOM 963 N GLY A 62 -2.231 18.332 -3.482 1.00 61.03 N ATOM 964 CA GLY A 62 -0.962 18.930 -3.854 1.00 40.41 C ATOM 965 C GLY A 62 0.106 17.894 -4.141 1.00 24.44 C ATOM 966 O GLY A 62 1.216 17.976 -3.616 1.00 73.14 O ATOM 0 H GLY A 62 -2.913 18.270 -4.238 1.00 61.03 H new ATOM 0 HA2 GLY A 62 -1.103 19.555 -4.736 1.00 40.41 H new ATOM 0 HA3 GLY A 62 -0.623 19.584 -3.051 1.00 40.41 H new ATOM 970 N SER A 63 -0.230 16.914 -4.973 1.00 53.22 N ATOM 971 CA SER A 63 0.707 15.854 -5.324 1.00 20.44 C ATOM 972 C SER A 63 1.499 16.220 -6.575 1.00 11.20 C ATOM 973 O SER A 63 2.494 15.575 -6.905 1.00 34.44 O ATOM 974 CB SER A 63 -0.040 14.537 -5.547 1.00 34.23 C ATOM 975 OG SER A 63 -0.808 14.581 -6.737 1.00 61.33 O ATOM 0 H SER A 63 -1.145 16.832 -5.417 1.00 53.22 H new ATOM 0 HA SER A 63 1.405 15.732 -4.496 1.00 20.44 H new ATOM 0 HB2 SER A 63 0.674 13.715 -5.602 1.00 34.23 H new ATOM 0 HB3 SER A 63 -0.692 14.337 -4.697 1.00 34.23 H new ATOM 0 HG SER A 63 -0.220 14.455 -7.511 1.00 61.33 H new ATOM 981 N TRP A 64 1.049 17.260 -7.268 1.00 40.11 N ATOM 982 CA TRP A 64 1.715 17.714 -8.485 1.00 34.25 C ATOM 983 C TRP A 64 1.781 19.235 -8.534 1.00 25.52 C ATOM 984 O TRP A 64 1.020 19.920 -7.850 1.00 74.53 O ATOM 985 CB TRP A 64 0.985 17.182 -9.719 1.00 2.12 C ATOM 986 CG TRP A 64 1.316 15.755 -10.037 1.00 62.24 C ATOM 987 CD1 TRP A 64 0.535 14.659 -9.801 1.00 62.42 C ATOM 988 CD2 TRP A 64 2.517 15.270 -10.648 1.00 70.51 C ATOM 989 NE1 TRP A 64 1.179 13.523 -10.228 1.00 3.11 N ATOM 990 CE2 TRP A 64 2.396 13.871 -10.752 1.00 0.52 C ATOM 991 CE3 TRP A 64 3.683 15.882 -11.118 1.00 30.34 C ATOM 992 CZ2 TRP A 64 3.397 13.076 -11.306 1.00 11.33 C ATOM 993 CZ3 TRP A 64 4.674 15.092 -11.667 1.00 71.10 C ATOM 994 CH2 TRP A 64 4.526 13.702 -11.758 1.00 13.51 C ATOM 0 H TRP A 64 0.227 17.805 -7.009 1.00 40.11 H new ATOM 0 HA TRP A 64 2.733 17.325 -8.479 1.00 34.25 H new ATOM 0 HB2 TRP A 64 -0.090 17.272 -9.563 1.00 2.12 H new ATOM 0 HB3 TRP A 64 1.236 17.805 -10.577 1.00 2.12 H new ATOM 0 HD1 TRP A 64 -0.444 14.682 -9.346 1.00 62.42 H new ATOM 0 HE1 TRP A 64 0.811 12.574 -10.165 1.00 3.11 H new ATOM 0 HE3 TRP A 64 3.806 16.953 -11.053 1.00 30.34 H new ATOM 0 HZ2 TRP A 64 3.286 12.004 -11.376 1.00 11.33 H new ATOM 0 HZ3 TRP A 64 5.579 15.554 -12.033 1.00 71.10 H new ATOM 0 HH2 TRP A 64 5.319 13.113 -12.194 1.00 13.51 H new ATOM 1005 N GLU A 65 2.694 19.759 -9.346 1.00 15.24 N ATOM 1006 CA GLU A 65 2.858 21.201 -9.483 1.00 3.52 C ATOM 1007 C GLU A 65 3.267 21.569 -10.906 1.00 61.43 C ATOM 1008 O GLU A 65 4.375 21.259 -11.345 1.00 21.33 O ATOM 1009 CB GLU A 65 3.903 21.715 -8.490 1.00 14.13 C ATOM 1010 CG GLU A 65 3.739 23.183 -8.140 1.00 25.03 C ATOM 1011 CD GLU A 65 4.887 23.715 -7.303 1.00 1.44 C ATOM 1012 OE1 GLU A 65 5.723 22.902 -6.858 1.00 0.01 O ATOM 1013 OE2 GLU A 65 4.947 24.944 -7.093 1.00 63.10 O ATOM 0 H GLU A 65 3.331 19.206 -9.919 1.00 15.24 H new ATOM 0 HA GLU A 65 1.899 21.672 -9.266 1.00 3.52 H new ATOM 0 HB2 GLU A 65 3.845 21.124 -7.576 1.00 14.13 H new ATOM 0 HB3 GLU A 65 4.897 21.559 -8.908 1.00 14.13 H new ATOM 0 HG2 GLU A 65 3.663 23.765 -9.058 1.00 25.03 H new ATOM 0 HG3 GLU A 65 2.804 23.321 -7.597 1.00 25.03 H new ATOM 1020 N TYR A 66 2.366 22.233 -11.621 1.00 40.02 N ATOM 1021 CA TYR A 66 2.632 22.642 -12.996 1.00 2.43 C ATOM 1022 C TYR A 66 3.720 23.709 -13.046 1.00 23.30 C ATOM 1023 O TYR A 66 3.523 24.836 -12.591 1.00 41.11 O ATOM 1024 CB TYR A 66 1.353 23.171 -13.648 1.00 51.30 C ATOM 1025 CG TYR A 66 1.599 23.928 -14.934 1.00 12.14 C ATOM 1026 CD1 TYR A 66 1.840 25.296 -14.922 1.00 3.21 C ATOM 1027 CD2 TYR A 66 1.590 23.274 -16.161 1.00 63.33 C ATOM 1028 CE1 TYR A 66 2.064 25.992 -16.094 1.00 0.33 C ATOM 1029 CE2 TYR A 66 1.815 23.962 -17.337 1.00 40.20 C ATOM 1030 CZ TYR A 66 2.050 25.321 -17.299 1.00 72.31 C ATOM 1031 OH TYR A 66 2.274 26.010 -18.469 1.00 22.13 O ATOM 0 H TYR A 66 1.445 22.500 -11.272 1.00 40.02 H new ATOM 0 HA TYR A 66 2.980 21.769 -13.548 1.00 2.43 H new ATOM 0 HB2 TYR A 66 0.685 22.334 -13.851 1.00 51.30 H new ATOM 0 HB3 TYR A 66 0.839 23.825 -12.943 1.00 51.30 H new ATOM 0 HD1 TYR A 66 1.852 25.824 -13.980 1.00 3.21 H new ATOM 0 HD2 TYR A 66 1.404 22.211 -16.195 1.00 63.33 H new ATOM 0 HE1 TYR A 66 2.249 27.056 -16.067 1.00 0.33 H new ATOM 0 HE2 TYR A 66 1.807 23.439 -18.282 1.00 40.20 H new ATOM 0 HH TYR A 66 2.231 25.390 -19.227 1.00 22.13 H new ATOM 1041 N LEU A 67 4.871 23.346 -13.602 1.00 13.54 N ATOM 1042 CA LEU A 67 5.993 24.270 -13.714 1.00 42.14 C ATOM 1043 C LEU A 67 6.022 24.927 -15.091 1.00 64.32 C ATOM 1044 O LEU A 67 6.635 25.978 -15.274 1.00 52.44 O ATOM 1045 CB LEU A 67 7.311 23.537 -13.458 1.00 44.42 C ATOM 1046 CG LEU A 67 7.333 22.596 -12.253 1.00 10.33 C ATOM 1047 CD1 LEU A 67 8.658 21.855 -12.178 1.00 1.22 C ATOM 1048 CD2 LEU A 67 7.078 23.370 -10.967 1.00 14.41 C ATOM 0 H LEU A 67 5.051 22.417 -13.983 1.00 13.54 H new ATOM 0 HA LEU A 67 5.866 25.049 -12.962 1.00 42.14 H new ATOM 0 HB2 LEU A 67 7.562 22.960 -14.348 1.00 44.42 H new ATOM 0 HB3 LEU A 67 8.098 24.280 -13.328 1.00 44.42 H new ATOM 0 HG LEU A 67 6.537 21.862 -12.375 1.00 10.33 H new ATOM 0 HD11 LEU A 67 8.655 21.190 -11.314 1.00 1.22 H new ATOM 0 HD12 LEU A 67 8.799 21.269 -13.086 1.00 1.22 H new ATOM 0 HD13 LEU A 67 9.472 22.574 -12.080 1.00 1.22 H new ATOM 0 HD21 LEU A 67 7.097 22.684 -10.120 1.00 14.41 H new ATOM 0 HD22 LEU A 67 7.851 24.127 -10.839 1.00 14.41 H new ATOM 0 HD23 LEU A 67 6.102 23.853 -11.021 1.00 14.41 H new ATOM 1060 N GLY A 68 5.354 24.301 -16.054 1.00 4.32 N ATOM 1061 CA GLY A 68 5.314 24.840 -17.401 1.00 70.01 C ATOM 1062 C GLY A 68 4.885 23.810 -18.426 1.00 12.23 C ATOM 1063 O GLY A 68 4.357 22.756 -18.071 1.00 71.25 O ATOM 0 H GLY A 68 4.839 23.430 -15.926 1.00 4.32 H new ATOM 0 HA2 GLY A 68 4.626 25.685 -17.430 1.00 70.01 H new ATOM 0 HA3 GLY A 68 6.300 25.222 -17.665 1.00 70.01 H new ATOM 1067 N GLU A 69 5.110 24.114 -19.700 1.00 65.42 N ATOM 1068 CA GLU A 69 4.740 23.207 -20.779 1.00 33.42 C ATOM 1069 C GLU A 69 5.975 22.743 -21.548 1.00 10.24 C ATOM 1070 O GLU A 69 6.966 23.465 -21.644 1.00 71.02 O ATOM 1071 CB GLU A 69 3.757 23.887 -21.733 1.00 50.20 C ATOM 1072 CG GLU A 69 2.343 23.337 -21.645 1.00 53.41 C ATOM 1073 CD GLU A 69 1.373 24.074 -22.548 1.00 74.40 C ATOM 1074 OE1 GLU A 69 1.438 25.320 -22.596 1.00 42.11 O ATOM 1075 OE2 GLU A 69 0.550 23.405 -23.207 1.00 2.33 O ATOM 0 H GLU A 69 5.547 24.982 -20.010 1.00 65.42 H new ATOM 0 HA GLU A 69 4.260 22.334 -20.336 1.00 33.42 H new ATOM 0 HB2 GLU A 69 3.736 24.955 -21.519 1.00 50.20 H new ATOM 0 HB3 GLU A 69 4.119 23.774 -22.755 1.00 50.20 H new ATOM 0 HG2 GLU A 69 2.351 22.280 -21.912 1.00 53.41 H new ATOM 0 HG3 GLU A 69 1.995 23.403 -20.614 1.00 53.41 H new ATOM 1082 N ALA A 70 5.905 21.533 -22.093 1.00 31.32 N ATOM 1083 CA ALA A 70 7.015 20.973 -22.854 1.00 22.25 C ATOM 1084 C ALA A 70 7.487 21.944 -23.931 1.00 1.54 C ATOM 1085 O ALA A 70 8.685 22.180 -24.085 1.00 2.42 O ATOM 1086 CB ALA A 70 6.611 19.645 -23.477 1.00 72.24 C ATOM 0 H ALA A 70 5.091 20.922 -22.022 1.00 31.32 H new ATOM 0 HA ALA A 70 7.844 20.802 -22.168 1.00 22.25 H new ATOM 0 HB1 ALA A 70 7.449 19.238 -24.042 1.00 72.24 H new ATOM 0 HB2 ALA A 70 6.330 18.945 -22.690 1.00 72.24 H new ATOM 0 HB3 ALA A 70 5.764 19.799 -24.145 1.00 72.24 H new