USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=13 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 Single : A 27 TYR OH : rot 180:sc= -0.894 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 129:sc= 2.22 USER MOD Single : A 34 ASN : amide:sc= -1.19 K(o=-1.2,f=-2) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc=-0.00115 K(o=-0.0011,f=-0.74) USER MOD Single : A 44 LYS NZ :NH3+ 173:sc= -0.44 (180deg=-0.514) USER MOD Single : A 46 TYR OH : rot 30:sc= -0.6 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 -171:sc= -0.424 USER MOD Single : A 53 THR OG1 : rot -147:sc= 1.23 USER MOD Single : A 54 SER OG : rot 180:sc= -0.152 USER MOD Single : A 57 SER OG : rot 63:sc= 0.12 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 77:sc= 0.164 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 5.487 11.696 -18.587 1.00 42.12 N ATOM 409 CA TYR A 27 4.619 10.980 -17.661 1.00 21.40 C ATOM 410 C TYR A 27 4.556 9.496 -18.009 1.00 60.11 C ATOM 411 O TYR A 27 4.144 9.122 -19.106 1.00 12.41 O ATOM 412 CB TYR A 27 3.212 11.579 -17.679 1.00 52.53 C ATOM 413 CG TYR A 27 2.111 10.542 -17.668 1.00 63.50 C ATOM 414 CD1 TYR A 27 1.781 9.866 -16.500 1.00 14.43 C ATOM 415 CD2 TYR A 27 1.402 10.240 -18.823 1.00 11.21 C ATOM 416 CE1 TYR A 27 0.777 8.917 -16.484 1.00 21.40 C ATOM 417 CE2 TYR A 27 0.395 9.294 -18.816 1.00 33.34 C ATOM 418 CZ TYR A 27 0.086 8.634 -17.644 1.00 61.54 C ATOM 419 OH TYR A 27 -0.915 7.691 -17.632 1.00 64.24 O ATOM 0 HA TYR A 27 5.037 11.083 -16.660 1.00 21.40 H new ATOM 0 HB2 TYR A 27 3.093 12.232 -16.814 1.00 52.53 H new ATOM 0 HB3 TYR A 27 3.103 12.203 -18.566 1.00 52.53 H new ATOM 0 HD1 TYR A 27 2.318 10.086 -15.589 1.00 14.43 H new ATOM 0 HD2 TYR A 27 1.642 10.753 -19.742 1.00 11.21 H new ATOM 0 HE1 TYR A 27 0.534 8.399 -15.568 1.00 21.40 H new ATOM 0 HE2 TYR A 27 -0.148 9.072 -19.723 1.00 33.34 H new ATOM 0 HH TYR A 27 -1.301 7.613 -18.529 1.00 64.24 H new ATOM 429 N GLU A 28 4.968 8.655 -17.065 1.00 63.43 N ATOM 430 CA GLU A 28 4.960 7.211 -17.271 1.00 63.25 C ATOM 431 C GLU A 28 4.102 6.516 -16.218 1.00 64.42 C ATOM 432 O GLU A 28 4.475 6.410 -15.049 1.00 41.33 O ATOM 433 CB GLU A 28 6.386 6.660 -17.229 1.00 74.43 C ATOM 434 CG GLU A 28 6.915 6.237 -18.589 1.00 74.22 C ATOM 435 CD GLU A 28 7.948 7.202 -19.139 1.00 4.53 C ATOM 436 OE1 GLU A 28 8.886 7.556 -18.395 1.00 74.41 O ATOM 437 OE2 GLU A 28 7.816 7.604 -20.314 1.00 55.12 O ATOM 0 H GLU A 28 5.311 8.949 -16.151 1.00 63.43 H new ATOM 0 HA GLU A 28 4.531 7.012 -18.253 1.00 63.25 H new ATOM 0 HB2 GLU A 28 7.048 7.419 -16.811 1.00 74.43 H new ATOM 0 HB3 GLU A 28 6.416 5.804 -16.555 1.00 74.43 H new ATOM 0 HG2 GLU A 28 7.357 5.244 -18.510 1.00 74.22 H new ATOM 0 HG3 GLU A 28 6.084 6.161 -19.290 1.00 74.22 H new ATOM 444 N PRO A 29 2.925 6.032 -16.640 1.00 31.13 N ATOM 445 CA PRO A 29 1.989 5.339 -15.750 1.00 34.24 C ATOM 446 C PRO A 29 2.508 3.971 -15.315 1.00 63.10 C ATOM 447 O PRO A 29 2.902 3.154 -16.145 1.00 33.14 O ATOM 448 CB PRO A 29 0.731 5.185 -16.607 1.00 72.01 C ATOM 449 CG PRO A 29 1.225 5.205 -18.013 1.00 74.53 C ATOM 450 CD PRO A 29 2.417 6.122 -18.019 1.00 44.45 C ATOM 0 HA PRO A 29 1.825 5.889 -14.824 1.00 34.24 H new ATOM 0 HB2 PRO A 29 0.211 4.253 -16.383 1.00 72.01 H new ATOM 0 HB3 PRO A 29 0.026 5.995 -16.424 1.00 72.01 H new ATOM 0 HG2 PRO A 29 1.501 4.204 -18.344 1.00 74.53 H new ATOM 0 HG3 PRO A 29 0.453 5.564 -18.693 1.00 74.53 H new ATOM 0 HD2 PRO A 29 3.165 5.803 -18.744 1.00 44.45 H new ATOM 0 HD3 PRO A 29 2.137 7.143 -18.278 1.00 44.45 H new ATOM 458 N GLY A 30 2.504 3.731 -14.008 1.00 31.34 N ATOM 459 CA GLY A 30 2.976 2.462 -13.485 1.00 71.43 C ATOM 460 C GLY A 30 4.343 2.574 -12.838 1.00 13.33 C ATOM 461 O GLY A 30 5.063 1.582 -12.716 1.00 24.25 O ATOM 0 H GLY A 30 2.182 4.393 -13.301 1.00 31.34 H new ATOM 0 HA2 GLY A 30 2.261 2.085 -12.754 1.00 71.43 H new ATOM 0 HA3 GLY A 30 3.019 1.732 -14.294 1.00 71.43 H new ATOM 465 N LYS A 31 4.703 3.783 -12.425 1.00 11.23 N ATOM 466 CA LYS A 31 5.992 4.022 -11.787 1.00 60.11 C ATOM 467 C LYS A 31 5.854 5.011 -10.634 1.00 11.41 C ATOM 468 O LYS A 31 5.462 6.160 -10.834 1.00 62.11 O ATOM 469 CB LYS A 31 7.000 4.552 -12.810 1.00 24.25 C ATOM 470 CG LYS A 31 8.297 3.764 -12.849 1.00 60.12 C ATOM 471 CD LYS A 31 9.508 4.682 -12.818 1.00 52.05 C ATOM 472 CE LYS A 31 10.539 4.280 -13.862 1.00 44.34 C ATOM 473 NZ LYS A 31 10.271 4.918 -15.181 1.00 2.43 N ATOM 0 H LYS A 31 4.120 4.614 -12.521 1.00 11.23 H new ATOM 0 HA LYS A 31 6.353 3.074 -11.388 1.00 60.11 H new ATOM 0 HB2 LYS A 31 6.544 4.534 -13.800 1.00 24.25 H new ATOM 0 HB3 LYS A 31 7.224 5.594 -12.581 1.00 24.25 H new ATOM 0 HG2 LYS A 31 8.335 3.081 -12.000 1.00 60.12 H new ATOM 0 HG3 LYS A 31 8.326 3.153 -13.751 1.00 60.12 H new ATOM 0 HD2 LYS A 31 9.191 5.710 -12.995 1.00 52.05 H new ATOM 0 HD3 LYS A 31 9.962 4.654 -11.827 1.00 52.05 H new ATOM 0 HE2 LYS A 31 11.534 4.562 -13.517 1.00 44.34 H new ATOM 0 HE3 LYS A 31 10.537 3.196 -13.976 1.00 44.34 H new ATOM 0 HZ1 LYS A 31 10.995 4.619 -15.865 1.00 2.43 H new ATOM 0 HZ2 LYS A 31 9.332 4.629 -15.522 1.00 2.43 H new ATOM 0 HZ3 LYS A 31 10.298 5.953 -15.078 1.00 2.43 H new ATOM 487 N GLU A 32 6.180 4.556 -9.428 1.00 2.31 N ATOM 488 CA GLU A 32 6.093 5.402 -8.244 1.00 45.42 C ATOM 489 C GLU A 32 6.748 6.758 -8.494 1.00 45.41 C ATOM 490 O GLU A 32 7.784 6.847 -9.152 1.00 71.32 O ATOM 491 CB GLU A 32 6.757 4.716 -7.049 1.00 21.22 C ATOM 492 CG GLU A 32 5.772 4.253 -5.988 1.00 3.21 C ATOM 493 CD GLU A 32 4.551 3.577 -6.582 1.00 52.41 C ATOM 494 OE1 GLU A 32 4.699 2.871 -7.602 1.00 62.42 O ATOM 495 OE2 GLU A 32 3.447 3.753 -6.026 1.00 21.23 O ATOM 0 H GLU A 32 6.506 3.607 -9.246 1.00 2.31 H new ATOM 0 HA GLU A 32 5.038 5.563 -8.021 1.00 45.42 H new ATOM 0 HB2 GLU A 32 7.326 3.857 -7.404 1.00 21.22 H new ATOM 0 HB3 GLU A 32 7.470 5.405 -6.595 1.00 21.22 H new ATOM 0 HG2 GLU A 32 6.272 3.561 -5.310 1.00 3.21 H new ATOM 0 HG3 GLU A 32 5.455 5.109 -5.393 1.00 3.21 H new ATOM 502 N TYR A 33 6.134 7.811 -7.966 1.00 23.31 N ATOM 503 CA TYR A 33 6.655 9.163 -8.133 1.00 71.11 C ATOM 504 C TYR A 33 6.823 9.855 -6.784 1.00 13.24 C ATOM 505 O TYR A 33 5.843 10.219 -6.135 1.00 43.40 O ATOM 506 CB TYR A 33 5.723 9.983 -9.027 1.00 5.05 C ATOM 507 CG TYR A 33 5.775 9.584 -10.484 1.00 2.43 C ATOM 508 CD1 TYR A 33 6.894 9.857 -11.261 1.00 44.30 C ATOM 509 CD2 TYR A 33 4.703 8.934 -11.085 1.00 10.04 C ATOM 510 CE1 TYR A 33 6.945 9.494 -12.592 1.00 43.45 C ATOM 511 CE2 TYR A 33 4.746 8.566 -12.415 1.00 13.43 C ATOM 512 CZ TYR A 33 5.869 8.848 -13.165 1.00 62.15 C ATOM 513 OH TYR A 33 5.915 8.485 -14.492 1.00 70.24 O ATOM 0 H TYR A 33 5.275 7.755 -7.419 1.00 23.31 H new ATOM 0 HA TYR A 33 7.634 9.091 -8.607 1.00 71.11 H new ATOM 0 HB2 TYR A 33 4.700 9.876 -8.666 1.00 5.05 H new ATOM 0 HB3 TYR A 33 5.983 11.038 -8.938 1.00 5.05 H new ATOM 0 HD1 TYR A 33 7.739 10.362 -10.816 1.00 44.30 H new ATOM 0 HD2 TYR A 33 3.821 8.713 -10.501 1.00 10.04 H new ATOM 0 HE1 TYR A 33 7.823 9.715 -13.182 1.00 43.45 H new ATOM 0 HE2 TYR A 33 3.905 8.060 -12.866 1.00 13.43 H new ATOM 0 HH TYR A 33 5.680 7.538 -14.580 1.00 70.24 H new ATOM 523 N ASN A 34 8.073 10.031 -6.368 1.00 13.33 N ATOM 524 CA ASN A 34 8.370 10.677 -5.095 1.00 72.15 C ATOM 525 C ASN A 34 8.221 12.192 -5.207 1.00 13.55 C ATOM 526 O ASN A 34 8.298 12.753 -6.299 1.00 72.12 O ATOM 527 CB ASN A 34 9.789 10.327 -4.640 1.00 15.24 C ATOM 528 CG ASN A 34 9.895 10.189 -3.134 1.00 61.13 C ATOM 529 OD1 ASN A 34 9.832 11.178 -2.403 1.00 42.43 O ATOM 530 ND2 ASN A 34 10.059 8.959 -2.662 1.00 21.12 N ATOM 0 H ASN A 34 8.896 9.736 -6.894 1.00 13.33 H new ATOM 0 HA ASN A 34 7.657 10.312 -4.356 1.00 72.15 H new ATOM 0 HB2 ASN A 34 10.099 9.394 -5.110 1.00 15.24 H new ATOM 0 HB3 ASN A 34 10.478 11.100 -4.981 1.00 15.24 H new ATOM 0 HD21 ASN A 34 10.138 8.805 -1.657 1.00 21.12 H new ATOM 0 HD22 ASN A 34 10.106 8.168 -3.305 1.00 21.12 H new ATOM 537 N GLN A 35 8.005 12.845 -4.070 1.00 71.55 N ATOM 538 CA GLN A 35 7.845 14.294 -4.040 1.00 73.44 C ATOM 539 C GLN A 35 8.999 14.985 -4.761 1.00 14.25 C ATOM 540 O GLN A 35 10.162 14.632 -4.573 1.00 33.34 O ATOM 541 CB GLN A 35 7.761 14.789 -2.595 1.00 62.03 C ATOM 542 CG GLN A 35 9.110 14.863 -1.898 1.00 11.13 C ATOM 543 CD GLN A 35 9.000 15.340 -0.463 1.00 35.11 C ATOM 544 OE1 GLN A 35 9.568 16.367 -0.093 1.00 50.43 O ATOM 545 NE2 GLN A 35 8.267 14.593 0.355 1.00 12.41 N ATOM 0 H GLN A 35 7.937 12.394 -3.158 1.00 71.55 H new ATOM 0 HA GLN A 35 6.918 14.543 -4.556 1.00 73.44 H new ATOM 0 HB2 GLN A 35 7.301 15.777 -2.584 1.00 62.03 H new ATOM 0 HB3 GLN A 35 7.105 14.126 -2.030 1.00 62.03 H new ATOM 0 HG2 GLN A 35 9.578 13.879 -1.915 1.00 11.13 H new ATOM 0 HG3 GLN A 35 9.764 15.536 -2.452 1.00 11.13 H new ATOM 0 HE21 GLN A 35 7.813 13.749 0.006 1.00 12.41 H new ATOM 0 HE22 GLN A 35 8.158 14.864 1.332 1.00 12.41 H new ATOM 554 N GLY A 36 8.667 15.971 -5.588 1.00 71.14 N ATOM 555 CA GLY A 36 9.686 16.695 -6.325 1.00 71.20 C ATOM 556 C GLY A 36 9.878 16.158 -7.730 1.00 60.00 C ATOM 557 O GLY A 36 10.410 16.849 -8.599 1.00 23.43 O ATOM 0 H GLY A 36 7.711 16.281 -5.761 1.00 71.14 H new ATOM 0 HA2 GLY A 36 9.413 17.749 -6.376 1.00 71.20 H new ATOM 0 HA3 GLY A 36 10.631 16.637 -5.785 1.00 71.20 H new ATOM 561 N ASP A 37 9.444 14.923 -7.953 1.00 13.10 N ATOM 562 CA ASP A 37 9.571 14.293 -9.262 1.00 50.33 C ATOM 563 C ASP A 37 8.859 15.115 -10.333 1.00 22.52 C ATOM 564 O ASP A 37 7.712 15.526 -10.151 1.00 70.12 O ATOM 565 CB ASP A 37 9.000 12.874 -9.227 1.00 63.24 C ATOM 566 CG ASP A 37 9.911 11.901 -8.505 1.00 74.21 C ATOM 567 OD1 ASP A 37 10.816 12.363 -7.779 1.00 42.33 O ATOM 568 OD2 ASP A 37 9.720 10.677 -8.667 1.00 23.13 O ATOM 0 H ASP A 37 9.001 14.338 -7.245 1.00 13.10 H new ATOM 0 HA ASP A 37 10.631 14.244 -9.512 1.00 50.33 H new ATOM 0 HB2 ASP A 37 8.027 12.889 -8.736 1.00 63.24 H new ATOM 0 HB3 ASP A 37 8.837 12.526 -10.247 1.00 63.24 H new ATOM 573 N ILE A 38 9.546 15.351 -11.445 1.00 21.10 N ATOM 574 CA ILE A 38 8.979 16.123 -12.542 1.00 45.25 C ATOM 575 C ILE A 38 8.942 15.305 -13.829 1.00 64.41 C ATOM 576 O ILE A 38 9.914 14.638 -14.180 1.00 75.04 O ATOM 577 CB ILE A 38 9.777 17.416 -12.792 1.00 54.25 C ATOM 578 CG1 ILE A 38 9.795 18.282 -11.531 1.00 51.42 C ATOM 579 CG2 ILE A 38 9.184 18.187 -13.963 1.00 31.11 C ATOM 580 CD1 ILE A 38 10.580 19.565 -11.691 1.00 60.32 C ATOM 0 H ILE A 38 10.496 15.018 -11.610 1.00 21.10 H new ATOM 0 HA ILE A 38 7.962 16.384 -12.251 1.00 45.25 H new ATOM 0 HB ILE A 38 10.804 17.149 -13.041 1.00 54.25 H new ATOM 0 HG12 ILE A 38 8.770 18.525 -11.252 1.00 51.42 H new ATOM 0 HG13 ILE A 38 10.220 17.705 -10.710 1.00 51.42 H new ATOM 0 HG21 ILE A 38 9.759 19.098 -14.127 1.00 31.11 H new ATOM 0 HG22 ILE A 38 9.219 17.569 -14.860 1.00 31.11 H new ATOM 0 HG23 ILE A 38 8.149 18.446 -13.741 1.00 31.11 H new ATOM 0 HD11 ILE A 38 10.550 20.129 -10.759 1.00 60.32 H new ATOM 0 HD12 ILE A 38 11.615 19.330 -11.940 1.00 60.32 H new ATOM 0 HD13 ILE A 38 10.142 20.162 -12.490 1.00 60.32 H new ATOM 592 N VAL A 39 7.813 15.363 -14.528 1.00 52.34 N ATOM 593 CA VAL A 39 7.650 14.630 -15.779 1.00 74.21 C ATOM 594 C VAL A 39 6.939 15.481 -16.826 1.00 33.25 C ATOM 595 O VAL A 39 6.157 16.369 -16.491 1.00 23.45 O ATOM 596 CB VAL A 39 6.856 13.327 -15.566 1.00 64.11 C ATOM 597 CG1 VAL A 39 7.417 12.547 -14.387 1.00 14.22 C ATOM 598 CG2 VAL A 39 5.380 13.632 -15.361 1.00 33.35 C ATOM 0 H VAL A 39 6.998 15.909 -14.250 1.00 52.34 H new ATOM 0 HA VAL A 39 8.650 14.383 -16.135 1.00 74.21 H new ATOM 0 HB VAL A 39 6.956 12.710 -16.459 1.00 64.11 H new ATOM 0 HG11 VAL A 39 6.844 11.630 -14.252 1.00 14.22 H new ATOM 0 HG12 VAL A 39 8.461 12.298 -14.579 1.00 14.22 H new ATOM 0 HG13 VAL A 39 7.349 13.154 -13.484 1.00 14.22 H new ATOM 0 HG21 VAL A 39 4.833 12.701 -15.212 1.00 33.35 H new ATOM 0 HG22 VAL A 39 5.258 14.268 -14.485 1.00 33.35 H new ATOM 0 HG23 VAL A 39 4.989 14.146 -16.239 1.00 33.35 H new ATOM 608 N GLU A 40 7.216 15.200 -18.095 1.00 52.03 N ATOM 609 CA GLU A 40 6.603 15.940 -19.191 1.00 43.22 C ATOM 610 C GLU A 40 5.306 15.272 -19.641 1.00 32.21 C ATOM 611 O GLU A 40 5.274 14.070 -19.904 1.00 40.30 O ATOM 612 CB GLU A 40 7.571 16.044 -20.372 1.00 21.24 C ATOM 613 CG GLU A 40 6.969 16.712 -21.596 1.00 25.31 C ATOM 614 CD GLU A 40 7.883 16.647 -22.805 1.00 22.05 C ATOM 615 OE1 GLU A 40 8.000 15.556 -23.400 1.00 51.22 O ATOM 616 OE2 GLU A 40 8.481 17.687 -23.154 1.00 11.45 O ATOM 0 H GLU A 40 7.860 14.466 -18.389 1.00 52.03 H new ATOM 0 HA GLU A 40 6.370 16.942 -18.832 1.00 43.22 H new ATOM 0 HB2 GLU A 40 8.453 16.604 -20.060 1.00 21.24 H new ATOM 0 HB3 GLU A 40 7.908 15.044 -20.644 1.00 21.24 H new ATOM 0 HG2 GLU A 40 6.020 16.233 -21.837 1.00 25.31 H new ATOM 0 HG3 GLU A 40 6.751 17.755 -21.366 1.00 25.31 H new ATOM 623 N TYR A 41 4.240 16.059 -19.725 1.00 24.02 N ATOM 624 CA TYR A 41 2.940 15.545 -20.139 1.00 32.02 C ATOM 625 C TYR A 41 2.296 16.460 -21.175 1.00 51.13 C ATOM 626 O TYR A 41 1.937 17.599 -20.878 1.00 30.32 O ATOM 627 CB TYR A 41 2.016 15.399 -18.928 1.00 61.23 C ATOM 628 CG TYR A 41 0.664 14.813 -19.265 1.00 64.44 C ATOM 629 CD1 TYR A 41 0.499 13.444 -19.428 1.00 55.10 C ATOM 630 CD2 TYR A 41 -0.449 15.630 -19.422 1.00 24.24 C ATOM 631 CE1 TYR A 41 -0.735 12.904 -19.736 1.00 73.11 C ATOM 632 CE2 TYR A 41 -1.687 15.099 -19.729 1.00 11.12 C ATOM 633 CZ TYR A 41 -1.825 13.736 -19.885 1.00 70.31 C ATOM 634 OH TYR A 41 -3.055 13.203 -20.193 1.00 23.04 O ATOM 0 H TYR A 41 4.250 17.056 -19.512 1.00 24.02 H new ATOM 0 HA TYR A 41 3.094 14.565 -20.592 1.00 32.02 H new ATOM 0 HB2 TYR A 41 2.502 14.766 -18.185 1.00 61.23 H new ATOM 0 HB3 TYR A 41 1.874 16.378 -18.470 1.00 61.23 H new ATOM 0 HD1 TYR A 41 1.350 12.790 -19.312 1.00 55.10 H new ATOM 0 HD2 TYR A 41 -0.345 16.698 -19.302 1.00 24.24 H new ATOM 0 HE1 TYR A 41 -0.845 11.837 -19.859 1.00 73.11 H new ATOM 0 HE2 TYR A 41 -2.542 15.748 -19.846 1.00 11.12 H new ATOM 0 HH TYR A 41 -3.716 13.923 -20.262 1.00 23.04 H new ATOM 644 N ASN A 42 2.153 15.953 -22.396 1.00 64.52 N ATOM 645 CA ASN A 42 1.553 16.724 -23.478 1.00 41.13 C ATOM 646 C ASN A 42 2.249 18.073 -23.636 1.00 53.31 C ATOM 647 O ASN A 42 1.597 19.102 -23.811 1.00 74.10 O ATOM 648 CB ASN A 42 0.061 16.934 -23.216 1.00 3.12 C ATOM 649 CG ASN A 42 -0.752 16.963 -24.495 1.00 1.52 C ATOM 650 OD1 ASN A 42 -0.222 17.218 -25.577 1.00 21.43 O ATOM 651 ND2 ASN A 42 -2.049 16.700 -24.378 1.00 64.12 N ATOM 0 H ASN A 42 2.445 15.012 -22.660 1.00 64.52 H new ATOM 0 HA ASN A 42 1.676 16.161 -24.403 1.00 41.13 H new ATOM 0 HB2 ASN A 42 -0.308 16.136 -22.572 1.00 3.12 H new ATOM 0 HB3 ASN A 42 -0.082 17.870 -22.676 1.00 3.12 H new ATOM 0 HD21 ASN A 42 -2.647 16.704 -25.204 1.00 64.12 H new ATOM 0 HD22 ASN A 42 -2.447 16.494 -23.462 1.00 64.12 H new ATOM 658 N GLY A 43 3.577 18.058 -23.574 1.00 41.33 N ATOM 659 CA GLY A 43 4.339 19.286 -23.713 1.00 33.03 C ATOM 660 C GLY A 43 4.265 20.157 -22.475 1.00 52.21 C ATOM 661 O GLY A 43 4.572 21.348 -22.525 1.00 12.12 O ATOM 0 H GLY A 43 4.138 17.219 -23.430 1.00 41.33 H new ATOM 0 HA2 GLY A 43 5.381 19.042 -23.920 1.00 33.03 H new ATOM 0 HA3 GLY A 43 3.966 19.846 -24.571 1.00 33.03 H new ATOM 665 N LYS A 44 3.856 19.563 -21.359 1.00 42.53 N ATOM 666 CA LYS A 44 3.741 20.292 -20.102 1.00 32.44 C ATOM 667 C LYS A 44 4.789 19.816 -19.100 1.00 52.33 C ATOM 668 O LYS A 44 5.625 18.969 -19.417 1.00 71.12 O ATOM 669 CB LYS A 44 2.340 20.115 -19.511 1.00 53.42 C ATOM 670 CG LYS A 44 1.782 21.379 -18.880 1.00 61.31 C ATOM 671 CD LYS A 44 0.367 21.661 -19.353 1.00 54.40 C ATOM 672 CE LYS A 44 0.327 21.960 -20.844 1.00 41.20 C ATOM 673 NZ LYS A 44 -0.301 23.280 -21.129 1.00 34.22 N ATOM 0 H LYS A 44 3.598 18.578 -21.300 1.00 42.53 H new ATOM 0 HA LYS A 44 3.911 21.349 -20.307 1.00 32.44 H new ATOM 0 HB2 LYS A 44 1.663 19.782 -20.297 1.00 53.42 H new ATOM 0 HB3 LYS A 44 2.369 19.326 -18.760 1.00 53.42 H new ATOM 0 HG2 LYS A 44 1.790 21.279 -17.795 1.00 61.31 H new ATOM 0 HG3 LYS A 44 2.424 22.224 -19.127 1.00 61.31 H new ATOM 0 HD2 LYS A 44 -0.268 20.802 -19.136 1.00 54.40 H new ATOM 0 HD3 LYS A 44 -0.041 22.507 -18.800 1.00 54.40 H new ATOM 0 HE2 LYS A 44 1.341 21.946 -21.244 1.00 41.20 H new ATOM 0 HE3 LYS A 44 -0.229 21.175 -21.357 1.00 41.20 H new ATOM 0 HZ1 LYS A 44 -0.203 23.500 -22.141 1.00 34.22 H new ATOM 0 HZ2 LYS A 44 -1.310 23.246 -20.878 1.00 34.22 H new ATOM 0 HZ3 LYS A 44 0.171 24.017 -20.567 1.00 34.22 H new ATOM 687 N LEU A 45 4.739 20.366 -17.892 1.00 3.32 N ATOM 688 CA LEU A 45 5.683 19.996 -16.843 1.00 44.23 C ATOM 689 C LEU A 45 5.025 20.064 -15.468 1.00 51.25 C ATOM 690 O LEU A 45 4.696 21.145 -14.979 1.00 45.14 O ATOM 691 CB LEU A 45 6.905 20.917 -16.882 1.00 11.42 C ATOM 692 CG LEU A 45 8.064 20.455 -17.766 1.00 44.31 C ATOM 693 CD1 LEU A 45 9.198 21.469 -17.729 1.00 13.05 C ATOM 694 CD2 LEU A 45 8.556 19.085 -17.326 1.00 73.22 C ATOM 0 H LEU A 45 4.055 21.070 -17.614 1.00 3.32 H new ATOM 0 HA LEU A 45 6.002 18.969 -17.022 1.00 44.23 H new ATOM 0 HB2 LEU A 45 6.583 21.901 -17.224 1.00 11.42 H new ATOM 0 HB3 LEU A 45 7.276 21.039 -15.864 1.00 11.42 H new ATOM 0 HG LEU A 45 7.706 20.377 -18.793 1.00 44.31 H new ATOM 0 HD11 LEU A 45 10.015 21.125 -18.363 1.00 13.05 H new ATOM 0 HD12 LEU A 45 8.837 22.431 -18.092 1.00 13.05 H new ATOM 0 HD13 LEU A 45 9.555 21.578 -16.705 1.00 13.05 H new ATOM 0 HD21 LEU A 45 9.381 18.772 -17.966 1.00 73.22 H new ATOM 0 HD22 LEU A 45 8.898 19.136 -16.292 1.00 73.22 H new ATOM 0 HD23 LEU A 45 7.742 18.364 -17.404 1.00 73.22 H new ATOM 706 N TYR A 46 4.838 18.904 -14.851 1.00 22.04 N ATOM 707 CA TYR A 46 4.218 18.831 -13.532 1.00 41.24 C ATOM 708 C TYR A 46 5.204 18.301 -12.496 1.00 71.43 C ATOM 709 O TYR A 46 6.157 17.595 -12.830 1.00 41.35 O ATOM 710 CB TYR A 46 2.978 17.937 -13.577 1.00 24.21 C ATOM 711 CG TYR A 46 1.923 18.415 -14.549 1.00 4.42 C ATOM 712 CD1 TYR A 46 0.963 19.341 -14.162 1.00 45.13 C ATOM 713 CD2 TYR A 46 1.886 17.939 -15.854 1.00 21.04 C ATOM 714 CE1 TYR A 46 -0.004 19.780 -15.046 1.00 13.35 C ATOM 715 CE2 TYR A 46 0.923 18.372 -16.745 1.00 52.33 C ATOM 716 CZ TYR A 46 -0.019 19.292 -16.337 1.00 45.01 C ATOM 717 OH TYR A 46 -0.981 19.727 -17.221 1.00 74.54 O ATOM 0 H TYR A 46 5.106 18.001 -15.242 1.00 22.04 H new ATOM 0 HA TYR A 46 3.920 19.839 -13.242 1.00 41.24 H new ATOM 0 HB2 TYR A 46 3.279 16.925 -13.849 1.00 24.21 H new ATOM 0 HB3 TYR A 46 2.543 17.883 -12.579 1.00 24.21 H new ATOM 0 HD1 TYR A 46 0.972 19.725 -13.152 1.00 45.13 H new ATOM 0 HD2 TYR A 46 2.623 17.218 -16.177 1.00 21.04 H new ATOM 0 HE1 TYR A 46 -0.743 20.500 -14.729 1.00 13.35 H new ATOM 0 HE2 TYR A 46 0.908 17.992 -17.756 1.00 52.33 H new ATOM 0 HH TYR A 46 -1.242 20.644 -16.995 1.00 74.54 H new ATOM 727 N LYS A 47 4.969 18.644 -11.235 1.00 4.41 N ATOM 728 CA LYS A 47 5.832 18.203 -10.147 1.00 33.52 C ATOM 729 C LYS A 47 5.010 17.630 -8.996 1.00 53.42 C ATOM 730 O LYS A 47 4.214 18.335 -8.380 1.00 22.14 O ATOM 731 CB LYS A 47 6.689 19.367 -9.643 1.00 71.02 C ATOM 732 CG LYS A 47 7.511 19.030 -8.411 1.00 54.24 C ATOM 733 CD LYS A 47 8.854 19.741 -8.426 1.00 20.12 C ATOM 734 CE LYS A 47 8.824 21.006 -7.581 1.00 44.20 C ATOM 735 NZ LYS A 47 9.995 21.884 -7.855 1.00 21.23 N ATOM 0 H LYS A 47 4.186 19.228 -10.941 1.00 4.41 H new ATOM 0 HA LYS A 47 6.484 17.418 -10.531 1.00 33.52 H new ATOM 0 HB2 LYS A 47 7.360 19.685 -10.441 1.00 71.02 H new ATOM 0 HB3 LYS A 47 6.040 20.213 -9.416 1.00 71.02 H new ATOM 0 HG2 LYS A 47 6.958 19.313 -7.515 1.00 54.24 H new ATOM 0 HG3 LYS A 47 7.669 17.953 -8.361 1.00 54.24 H new ATOM 0 HD2 LYS A 47 9.627 19.070 -8.051 1.00 20.12 H new ATOM 0 HD3 LYS A 47 9.122 19.994 -9.452 1.00 20.12 H new ATOM 0 HE2 LYS A 47 7.904 21.555 -7.781 1.00 44.20 H new ATOM 0 HE3 LYS A 47 8.811 20.737 -6.525 1.00 44.20 H new ATOM 0 HZ1 LYS A 47 9.938 22.735 -7.260 1.00 21.23 H new ATOM 0 HZ2 LYS A 47 10.873 21.369 -7.640 1.00 21.23 H new ATOM 0 HZ3 LYS A 47 9.994 22.162 -8.857 1.00 21.23 H new ATOM 749 N ALA A 48 5.211 16.346 -8.714 1.00 2.31 N ATOM 750 CA ALA A 48 4.491 15.680 -7.637 1.00 2.41 C ATOM 751 C ALA A 48 4.782 16.338 -6.293 1.00 3.14 C ATOM 752 O ALA A 48 5.914 16.314 -5.810 1.00 35.10 O ATOM 753 CB ALA A 48 4.853 14.203 -7.593 1.00 45.55 C ATOM 0 H ALA A 48 5.866 15.748 -9.217 1.00 2.31 H new ATOM 0 HA ALA A 48 3.423 15.775 -7.835 1.00 2.41 H new ATOM 0 HB1 ALA A 48 4.307 13.719 -6.783 1.00 45.55 H new ATOM 0 HB2 ALA A 48 4.587 13.735 -8.541 1.00 45.55 H new ATOM 0 HB3 ALA A 48 5.924 14.096 -7.423 1.00 45.55 H new ATOM 759 N LYS A 49 3.753 16.926 -5.691 1.00 73.05 N ATOM 760 CA LYS A 49 3.898 17.591 -4.402 1.00 23.31 C ATOM 761 C LYS A 49 4.412 16.619 -3.344 1.00 24.11 C ATOM 762 O LYS A 49 5.343 16.930 -2.601 1.00 54.25 O ATOM 763 CB LYS A 49 2.559 18.185 -3.957 1.00 61.12 C ATOM 764 CG LYS A 49 1.850 18.969 -5.047 1.00 74.24 C ATOM 765 CD LYS A 49 0.843 19.946 -4.467 1.00 65.41 C ATOM 766 CE LYS A 49 0.912 21.298 -5.162 1.00 74.24 C ATOM 767 NZ LYS A 49 0.241 22.365 -4.370 1.00 21.25 N ATOM 0 H LYS A 49 2.809 16.955 -6.076 1.00 73.05 H new ATOM 0 HA LYS A 49 4.625 18.395 -4.516 1.00 23.31 H new ATOM 0 HB2 LYS A 49 1.908 17.379 -3.619 1.00 61.12 H new ATOM 0 HB3 LYS A 49 2.727 18.839 -3.101 1.00 61.12 H new ATOM 0 HG2 LYS A 49 2.584 19.512 -5.642 1.00 74.24 H new ATOM 0 HG3 LYS A 49 1.342 18.279 -5.721 1.00 74.24 H new ATOM 0 HD2 LYS A 49 -0.162 19.536 -4.566 1.00 65.41 H new ATOM 0 HD3 LYS A 49 1.031 20.074 -3.401 1.00 65.41 H new ATOM 0 HE2 LYS A 49 1.955 21.569 -5.326 1.00 74.24 H new ATOM 0 HE3 LYS A 49 0.444 21.226 -6.144 1.00 74.24 H new ATOM 0 HZ1 LYS A 49 0.310 23.270 -4.878 1.00 21.25 H new ATOM 0 HZ2 LYS A 49 -0.761 22.119 -4.235 1.00 21.25 H new ATOM 0 HZ3 LYS A 49 0.704 22.452 -3.443 1.00 21.25 H new ATOM 781 N TYR A 50 3.798 15.443 -3.281 1.00 32.42 N ATOM 782 CA TYR A 50 4.194 14.426 -2.312 1.00 1.22 C ATOM 783 C TYR A 50 4.097 13.030 -2.919 1.00 20.11 C ATOM 784 O TYR A 50 3.633 12.862 -4.047 1.00 71.23 O ATOM 785 CB TYR A 50 3.316 14.514 -1.063 1.00 30.42 C ATOM 786 CG TYR A 50 1.928 13.945 -1.256 1.00 74.13 C ATOM 787 CD1 TYR A 50 1.065 14.476 -2.207 1.00 32.34 C ATOM 788 CD2 TYR A 50 1.480 12.877 -0.487 1.00 40.45 C ATOM 789 CE1 TYR A 50 -0.204 13.960 -2.386 1.00 51.41 C ATOM 790 CE2 TYR A 50 0.214 12.355 -0.662 1.00 13.42 C ATOM 791 CZ TYR A 50 -0.625 12.899 -1.613 1.00 21.21 C ATOM 792 OH TYR A 50 -1.887 12.381 -1.788 1.00 44.32 O ATOM 0 H TYR A 50 3.025 15.170 -3.888 1.00 32.42 H new ATOM 0 HA TYR A 50 5.231 14.610 -2.032 1.00 1.22 H new ATOM 0 HB2 TYR A 50 3.806 13.984 -0.247 1.00 30.42 H new ATOM 0 HB3 TYR A 50 3.233 15.558 -0.761 1.00 30.42 H new ATOM 0 HD1 TYR A 50 1.392 15.306 -2.816 1.00 32.34 H new ATOM 0 HD2 TYR A 50 2.133 12.449 0.259 1.00 40.45 H new ATOM 0 HE1 TYR A 50 -0.863 14.386 -3.128 1.00 51.41 H new ATOM 0 HE2 TYR A 50 -0.118 11.524 -0.057 1.00 13.42 H new ATOM 0 HH TYR A 50 -2.025 11.637 -1.165 1.00 44.32 H new ATOM 802 N TRP A 51 4.535 12.031 -2.161 1.00 72.14 N ATOM 803 CA TRP A 51 4.498 10.648 -2.622 1.00 54.24 C ATOM 804 C TRP A 51 3.111 10.283 -3.138 1.00 45.04 C ATOM 805 O TRP A 51 2.153 10.201 -2.369 1.00 3.22 O ATOM 806 CB TRP A 51 4.901 9.701 -1.491 1.00 53.00 C ATOM 807 CG TRP A 51 5.740 8.548 -1.952 1.00 72.05 C ATOM 808 CD1 TRP A 51 7.058 8.585 -2.309 1.00 13.10 C ATOM 809 CD2 TRP A 51 5.317 7.188 -2.106 1.00 73.44 C ATOM 810 NE1 TRP A 51 7.480 7.330 -2.678 1.00 1.13 N ATOM 811 CE2 TRP A 51 6.432 6.456 -2.561 1.00 11.32 C ATOM 812 CE3 TRP A 51 4.109 6.518 -1.904 1.00 64.14 C ATOM 813 CZ2 TRP A 51 6.370 5.089 -2.816 1.00 13.04 C ATOM 814 CZ3 TRP A 51 4.048 5.161 -2.157 1.00 42.43 C ATOM 815 CH2 TRP A 51 5.173 4.458 -2.608 1.00 41.10 C ATOM 0 H TRP A 51 4.920 12.153 -1.224 1.00 72.14 H new ATOM 0 HA TRP A 51 5.208 10.545 -3.442 1.00 54.24 H new ATOM 0 HB2 TRP A 51 5.451 10.262 -0.736 1.00 53.00 H new ATOM 0 HB3 TRP A 51 4.001 9.317 -1.010 1.00 53.00 H new ATOM 0 HD1 TRP A 51 7.677 9.470 -2.302 1.00 13.10 H new ATOM 0 HE1 TRP A 51 8.421 7.089 -2.989 1.00 1.13 H new ATOM 0 HE3 TRP A 51 3.237 7.051 -1.556 1.00 64.14 H new ATOM 0 HZ2 TRP A 51 7.235 4.546 -3.165 1.00 13.04 H new ATOM 0 HZ3 TRP A 51 3.118 4.634 -2.005 1.00 42.43 H new ATOM 0 HH2 TRP A 51 5.094 3.397 -2.795 1.00 41.10 H new ATOM 826 N THR A 52 3.009 10.066 -4.445 1.00 54.23 N ATOM 827 CA THR A 52 1.738 9.710 -5.064 1.00 44.44 C ATOM 828 C THR A 52 1.952 9.061 -6.427 1.00 32.44 C ATOM 829 O THR A 52 2.951 9.316 -7.098 1.00 75.24 O ATOM 830 CB THR A 52 0.832 10.945 -5.233 1.00 53.50 C ATOM 831 OG1 THR A 52 0.784 11.689 -4.012 1.00 24.01 O ATOM 832 CG2 THR A 52 -0.576 10.531 -5.636 1.00 20.11 C ATOM 0 H THR A 52 3.792 10.131 -5.096 1.00 54.23 H new ATOM 0 HA THR A 52 1.250 8.998 -4.399 1.00 44.44 H new ATOM 0 HB THR A 52 1.251 11.570 -6.022 1.00 53.50 H new ATOM 0 HG1 THR A 52 0.104 12.391 -4.083 1.00 24.01 H new ATOM 0 HG21 THR A 52 -1.198 11.419 -5.750 1.00 20.11 H new ATOM 0 HG22 THR A 52 -0.540 9.990 -6.582 1.00 20.11 H new ATOM 0 HG23 THR A 52 -1.000 9.887 -4.866 1.00 20.11 H new ATOM 840 N THR A 53 1.006 8.218 -6.830 1.00 40.32 N ATOM 841 CA THR A 53 1.091 7.532 -8.113 1.00 34.23 C ATOM 842 C THR A 53 -0.196 7.698 -8.913 1.00 10.31 C ATOM 843 O THR A 53 -1.227 7.115 -8.576 1.00 12.20 O ATOM 844 CB THR A 53 1.376 6.029 -7.927 1.00 50.22 C ATOM 845 OG1 THR A 53 1.666 5.751 -6.553 1.00 2.03 O ATOM 846 CG2 THR A 53 2.545 5.588 -8.796 1.00 40.55 C ATOM 0 H THR A 53 0.173 7.994 -6.286 1.00 40.32 H new ATOM 0 HA THR A 53 1.916 7.987 -8.661 1.00 34.23 H new ATOM 0 HB THR A 53 0.488 5.474 -8.230 1.00 50.22 H new ATOM 0 HG1 THR A 53 2.313 5.017 -6.497 1.00 2.03 H new ATOM 0 HG21 THR A 53 2.727 4.524 -8.648 1.00 40.55 H new ATOM 0 HG22 THR A 53 2.310 5.773 -9.844 1.00 40.55 H new ATOM 0 HG23 THR A 53 3.437 6.151 -8.520 1.00 40.55 H new ATOM 854 N SER A 54 -0.129 8.496 -9.974 1.00 35.42 N ATOM 855 CA SER A 54 -1.291 8.741 -10.820 1.00 72.23 C ATOM 856 C SER A 54 -0.951 9.720 -11.939 1.00 65.14 C ATOM 857 O SER A 54 -0.064 10.564 -11.811 1.00 74.24 O ATOM 858 CB SER A 54 -2.451 9.286 -9.985 1.00 33.22 C ATOM 859 OG SER A 54 -3.175 10.272 -10.700 1.00 20.12 O ATOM 0 H SER A 54 0.717 8.984 -10.268 1.00 35.42 H new ATOM 0 HA SER A 54 -1.590 7.793 -11.268 1.00 72.23 H new ATOM 0 HB2 SER A 54 -3.118 8.470 -9.708 1.00 33.22 H new ATOM 0 HB3 SER A 54 -2.067 9.713 -9.058 1.00 33.22 H new ATOM 0 HG SER A 54 -3.912 10.603 -10.145 1.00 20.12 H new ATOM 865 N PRO A 55 -1.673 9.607 -13.064 1.00 12.24 N ATOM 866 CA PRO A 55 -1.467 10.475 -14.227 1.00 34.20 C ATOM 867 C PRO A 55 -1.915 11.909 -13.968 1.00 73.23 C ATOM 868 O PRO A 55 -2.808 12.170 -13.162 1.00 72.31 O ATOM 869 CB PRO A 55 -2.338 9.829 -15.308 1.00 52.33 C ATOM 870 CG PRO A 55 -3.395 9.098 -14.557 1.00 13.44 C ATOM 871 CD PRO A 55 -2.747 8.624 -13.285 1.00 71.01 C ATOM 0 HA PRO A 55 -0.414 10.552 -14.497 1.00 34.20 H new ATOM 0 HB2 PRO A 55 -2.770 10.580 -15.969 1.00 52.33 H new ATOM 0 HB3 PRO A 55 -1.756 9.151 -15.933 1.00 52.33 H new ATOM 0 HG2 PRO A 55 -4.243 9.749 -14.344 1.00 13.44 H new ATOM 0 HG3 PRO A 55 -3.776 8.258 -15.138 1.00 13.44 H new ATOM 0 HD2 PRO A 55 -3.454 8.608 -12.456 1.00 71.01 H new ATOM 0 HD3 PRO A 55 -2.352 7.613 -13.387 1.00 71.01 H new ATOM 879 N PRO A 56 -1.282 12.863 -14.667 1.00 54.41 N ATOM 880 CA PRO A 56 -1.600 14.287 -14.530 1.00 21.42 C ATOM 881 C PRO A 56 -2.968 14.634 -15.107 1.00 55.01 C ATOM 882 O PRO A 56 -3.317 14.199 -16.204 1.00 14.12 O ATOM 883 CB PRO A 56 -0.492 14.976 -15.329 1.00 74.24 C ATOM 884 CG PRO A 56 -0.051 13.958 -16.323 1.00 12.01 C ATOM 885 CD PRO A 56 -0.208 12.623 -15.646 1.00 65.52 C ATOM 0 HA PRO A 56 -1.646 14.596 -13.486 1.00 21.42 H new ATOM 0 HB2 PRO A 56 -0.860 15.876 -15.821 1.00 74.24 H new ATOM 0 HB3 PRO A 56 0.331 15.280 -14.683 1.00 74.24 H new ATOM 0 HG2 PRO A 56 -0.655 14.010 -17.229 1.00 12.01 H new ATOM 0 HG3 PRO A 56 0.984 14.126 -16.620 1.00 12.01 H new ATOM 0 HD2 PRO A 56 -0.478 11.841 -16.356 1.00 65.52 H new ATOM 0 HD3 PRO A 56 0.715 12.307 -15.161 1.00 65.52 H new ATOM 893 N SER A 57 -3.737 15.421 -14.363 1.00 43.12 N ATOM 894 CA SER A 57 -5.069 15.824 -14.800 1.00 72.54 C ATOM 895 C SER A 57 -5.737 16.714 -13.756 1.00 51.20 C ATOM 896 O SER A 57 -5.902 17.916 -13.963 1.00 34.02 O ATOM 897 CB SER A 57 -5.935 14.592 -15.067 1.00 23.21 C ATOM 898 OG SER A 57 -6.228 14.464 -16.448 1.00 1.14 O ATOM 0 H SER A 57 -3.461 15.793 -13.454 1.00 43.12 H new ATOM 0 HA SER A 57 -4.965 16.393 -15.724 1.00 72.54 H new ATOM 0 HB2 SER A 57 -5.419 13.698 -14.717 1.00 23.21 H new ATOM 0 HB3 SER A 57 -6.863 14.666 -14.500 1.00 23.21 H new ATOM 0 HG SER A 57 -5.396 14.325 -16.947 1.00 1.14 H new ATOM 904 N ASP A 58 -6.120 16.114 -12.635 1.00 34.22 N ATOM 905 CA ASP A 58 -6.770 16.850 -11.557 1.00 33.35 C ATOM 906 C ASP A 58 -6.267 16.378 -10.197 1.00 25.43 C ATOM 907 O ASP A 58 -6.437 15.215 -9.828 1.00 44.34 O ATOM 908 CB ASP A 58 -8.287 16.682 -11.639 1.00 3.25 C ATOM 909 CG ASP A 58 -8.921 17.624 -12.645 1.00 62.52 C ATOM 910 OD1 ASP A 58 -8.554 17.552 -13.837 1.00 2.50 O ATOM 911 OD2 ASP A 58 -9.782 18.432 -12.240 1.00 22.32 O ATOM 0 H ASP A 58 -5.992 15.119 -12.449 1.00 34.22 H new ATOM 0 HA ASP A 58 -6.522 17.905 -11.670 1.00 33.35 H new ATOM 0 HB2 ASP A 58 -8.521 15.653 -11.911 1.00 3.25 H new ATOM 0 HB3 ASP A 58 -8.723 16.859 -10.656 1.00 3.25 H new ATOM 916 N ASP A 59 -5.645 17.287 -9.453 1.00 42.12 N ATOM 917 CA ASP A 59 -5.116 16.965 -8.133 1.00 2.01 C ATOM 918 C ASP A 59 -5.928 17.653 -7.040 1.00 12.52 C ATOM 919 O ASP A 59 -5.557 18.709 -6.529 1.00 23.24 O ATOM 920 CB ASP A 59 -3.648 17.380 -8.032 1.00 62.15 C ATOM 921 CG ASP A 59 -3.333 18.603 -8.873 1.00 0.42 C ATOM 922 OD1 ASP A 59 -3.122 18.445 -10.093 1.00 73.45 O ATOM 923 OD2 ASP A 59 -3.300 19.717 -8.310 1.00 31.30 O ATOM 0 H ASP A 59 -5.495 18.253 -9.742 1.00 42.12 H new ATOM 0 HA ASP A 59 -5.190 15.887 -7.993 1.00 2.01 H new ATOM 0 HB2 ASP A 59 -3.402 17.586 -6.990 1.00 62.15 H new ATOM 0 HB3 ASP A 59 -3.016 16.551 -8.351 1.00 62.15 H new ATOM 928 N PRO A 60 -7.065 17.041 -6.673 1.00 62.43 N ATOM 929 CA PRO A 60 -7.953 17.577 -5.638 1.00 24.34 C ATOM 930 C PRO A 60 -7.340 17.488 -4.244 1.00 63.33 C ATOM 931 O PRO A 60 -7.845 18.086 -3.294 1.00 31.01 O ATOM 932 CB PRO A 60 -9.191 16.682 -5.735 1.00 30.03 C ATOM 933 CG PRO A 60 -8.690 15.403 -6.311 1.00 51.01 C ATOM 934 CD PRO A 60 -7.569 15.778 -7.240 1.00 64.44 C ATOM 0 HA PRO A 60 -8.162 18.636 -5.789 1.00 24.34 H new ATOM 0 HB2 PRO A 60 -9.643 16.525 -4.756 1.00 30.03 H new ATOM 0 HB3 PRO A 60 -9.955 17.130 -6.371 1.00 30.03 H new ATOM 0 HG2 PRO A 60 -8.339 14.733 -5.526 1.00 51.01 H new ATOM 0 HG3 PRO A 60 -9.482 14.880 -6.847 1.00 51.01 H new ATOM 0 HD2 PRO A 60 -6.795 15.011 -7.265 1.00 64.44 H new ATOM 0 HD3 PRO A 60 -7.922 15.909 -8.263 1.00 64.44 H new ATOM 942 N TYR A 61 -6.249 16.739 -4.130 1.00 52.02 N ATOM 943 CA TYR A 61 -5.567 16.572 -2.852 1.00 14.04 C ATOM 944 C TYR A 61 -4.188 17.223 -2.880 1.00 20.31 C ATOM 945 O TYR A 61 -3.486 17.260 -1.870 1.00 14.12 O ATOM 946 CB TYR A 61 -5.435 15.086 -2.512 1.00 34.21 C ATOM 947 CG TYR A 61 -5.520 14.178 -3.719 1.00 5.51 C ATOM 948 CD1 TYR A 61 -4.513 14.164 -4.676 1.00 4.11 C ATOM 949 CD2 TYR A 61 -6.609 13.335 -3.902 1.00 4.21 C ATOM 950 CE1 TYR A 61 -4.588 13.339 -5.780 1.00 11.43 C ATOM 951 CE2 TYR A 61 -6.693 12.504 -5.003 1.00 72.20 C ATOM 952 CZ TYR A 61 -5.680 12.510 -5.939 1.00 1.21 C ATOM 953 OH TYR A 61 -5.758 11.684 -7.037 1.00 72.14 O ATOM 0 H TYR A 61 -5.818 16.238 -4.907 1.00 52.02 H new ATOM 0 HA TYR A 61 -6.164 17.063 -2.084 1.00 14.04 H new ATOM 0 HB2 TYR A 61 -4.482 14.920 -2.010 1.00 34.21 H new ATOM 0 HB3 TYR A 61 -6.219 14.812 -1.806 1.00 34.21 H new ATOM 0 HD1 TYR A 61 -3.656 14.810 -4.554 1.00 4.11 H new ATOM 0 HD2 TYR A 61 -7.404 13.329 -3.171 1.00 4.21 H new ATOM 0 HE1 TYR A 61 -3.797 13.342 -6.515 1.00 11.43 H new ATOM 0 HE2 TYR A 61 -7.546 11.854 -5.130 1.00 72.20 H new ATOM 0 HH TYR A 61 -6.588 11.165 -6.998 1.00 72.14 H new ATOM 963 N GLY A 62 -3.808 17.737 -4.045 1.00 62.54 N ATOM 964 CA GLY A 62 -2.514 18.381 -4.184 1.00 44.13 C ATOM 965 C GLY A 62 -1.388 17.386 -4.371 1.00 71.34 C ATOM 966 O GLY A 62 -0.370 17.453 -3.682 1.00 2.01 O ATOM 0 H GLY A 62 -4.372 17.719 -4.895 1.00 62.54 H new ATOM 0 HA2 GLY A 62 -2.540 19.060 -5.036 1.00 44.13 H new ATOM 0 HA3 GLY A 62 -2.316 18.987 -3.300 1.00 44.13 H new ATOM 970 N SER A 63 -1.569 16.458 -5.306 1.00 35.50 N ATOM 971 CA SER A 63 -0.561 15.440 -5.578 1.00 63.24 C ATOM 972 C SER A 63 0.383 15.893 -6.688 1.00 2.31 C ATOM 973 O SER A 63 1.428 15.283 -6.916 1.00 72.31 O ATOM 974 CB SER A 63 -1.230 14.121 -5.969 1.00 33.53 C ATOM 975 OG SER A 63 -1.808 14.204 -7.260 1.00 63.42 O ATOM 0 H SER A 63 -2.404 16.390 -5.888 1.00 35.50 H new ATOM 0 HA SER A 63 0.021 15.288 -4.669 1.00 63.24 H new ATOM 0 HB2 SER A 63 -0.495 13.317 -5.948 1.00 33.53 H new ATOM 0 HB3 SER A 63 -1.999 13.869 -5.239 1.00 33.53 H new ATOM 0 HG SER A 63 -1.104 14.134 -7.939 1.00 63.42 H new ATOM 981 N TRP A 64 0.006 16.965 -7.375 1.00 50.20 N ATOM 982 CA TRP A 64 0.818 17.500 -8.462 1.00 42.12 C ATOM 983 C TRP A 64 0.867 19.023 -8.406 1.00 21.31 C ATOM 984 O TRP A 64 0.019 19.657 -7.779 1.00 31.44 O ATOM 985 CB TRP A 64 0.263 17.044 -9.813 1.00 61.10 C ATOM 986 CG TRP A 64 0.679 15.654 -10.187 1.00 40.03 C ATOM 987 CD1 TRP A 64 -0.091 14.528 -10.140 1.00 1.45 C ATOM 988 CD2 TRP A 64 1.965 15.243 -10.664 1.00 30.15 C ATOM 989 NE1 TRP A 64 0.638 13.441 -10.558 1.00 4.33 N ATOM 990 CE2 TRP A 64 1.902 13.853 -10.886 1.00 62.43 C ATOM 991 CE3 TRP A 64 3.163 15.913 -10.925 1.00 41.54 C ATOM 992 CZ2 TRP A 64 2.992 13.125 -11.356 1.00 4.42 C ATOM 993 CZ3 TRP A 64 4.242 15.189 -11.392 1.00 72.35 C ATOM 994 CH2 TRP A 64 4.152 13.808 -11.604 1.00 11.41 C ATOM 0 H TRP A 64 -0.856 17.481 -7.199 1.00 50.20 H new ATOM 0 HA TRP A 64 1.832 17.118 -8.347 1.00 42.12 H new ATOM 0 HB2 TRP A 64 -0.825 17.095 -9.787 1.00 61.10 H new ATOM 0 HB3 TRP A 64 0.596 17.736 -10.587 1.00 61.10 H new ATOM 0 HD1 TRP A 64 -1.122 14.496 -9.821 1.00 1.45 H new ATOM 0 HE1 TRP A 64 0.294 12.483 -10.615 1.00 4.33 H new ATOM 0 HE3 TRP A 64 3.244 16.978 -10.764 1.00 41.54 H new ATOM 0 HZ2 TRP A 64 2.925 12.060 -11.519 1.00 4.42 H new ATOM 0 HZ3 TRP A 64 5.172 15.697 -11.598 1.00 72.35 H new ATOM 0 HH2 TRP A 64 5.015 13.271 -11.970 1.00 11.41 H new ATOM 1005 N GLU A 65 1.864 19.604 -9.067 1.00 23.21 N ATOM 1006 CA GLU A 65 2.022 21.053 -9.090 1.00 21.12 C ATOM 1007 C GLU A 65 2.613 21.514 -10.419 1.00 45.40 C ATOM 1008 O GLU A 65 3.797 21.312 -10.688 1.00 64.33 O ATOM 1009 CB GLU A 65 2.916 21.510 -7.935 1.00 54.44 C ATOM 1010 CG GLU A 65 2.733 22.973 -7.566 1.00 73.12 C ATOM 1011 CD GLU A 65 3.983 23.582 -6.964 1.00 65.43 C ATOM 1012 OE1 GLU A 65 4.803 22.824 -6.404 1.00 61.24 O ATOM 1013 OE2 GLU A 65 4.143 24.818 -7.051 1.00 10.32 O ATOM 0 H GLU A 65 2.573 19.094 -9.593 1.00 23.21 H new ATOM 0 HA GLU A 65 1.036 21.502 -8.975 1.00 21.12 H new ATOM 0 HB2 GLU A 65 2.708 20.894 -7.060 1.00 54.44 H new ATOM 0 HB3 GLU A 65 3.958 21.339 -8.204 1.00 54.44 H new ATOM 0 HG2 GLU A 65 2.451 23.536 -8.456 1.00 73.12 H new ATOM 0 HG3 GLU A 65 1.910 23.065 -6.857 1.00 73.12 H new ATOM 1020 N TYR A 66 1.778 22.134 -11.247 1.00 13.33 N ATOM 1021 CA TYR A 66 2.216 22.622 -12.549 1.00 53.42 C ATOM 1022 C TYR A 66 3.216 23.764 -12.396 1.00 14.33 C ATOM 1023 O TYR A 66 2.868 24.851 -11.933 1.00 0.10 O ATOM 1024 CB TYR A 66 1.014 23.088 -13.373 1.00 70.10 C ATOM 1025 CG TYR A 66 1.390 23.950 -14.557 1.00 51.11 C ATOM 1026 CD1 TYR A 66 1.488 25.330 -14.434 1.00 31.13 C ATOM 1027 CD2 TYR A 66 1.645 23.383 -15.800 1.00 4.30 C ATOM 1028 CE1 TYR A 66 1.829 26.121 -15.513 1.00 71.25 C ATOM 1029 CE2 TYR A 66 1.989 24.167 -16.885 1.00 11.24 C ATOM 1030 CZ TYR A 66 2.080 25.535 -16.736 1.00 2.31 C ATOM 1031 OH TYR A 66 2.421 26.319 -17.815 1.00 60.12 O ATOM 0 H TYR A 66 0.795 22.310 -11.039 1.00 13.33 H new ATOM 0 HA TYR A 66 2.708 21.800 -13.069 1.00 53.42 H new ATOM 0 HB2 TYR A 66 0.467 22.215 -13.729 1.00 70.10 H new ATOM 0 HB3 TYR A 66 0.336 23.647 -12.728 1.00 70.10 H new ATOM 0 HD1 TYR A 66 1.294 25.792 -13.477 1.00 31.13 H new ATOM 0 HD2 TYR A 66 1.573 22.312 -15.920 1.00 4.30 H new ATOM 0 HE1 TYR A 66 1.899 27.193 -15.400 1.00 71.25 H new ATOM 0 HE2 TYR A 66 2.185 23.711 -17.844 1.00 11.24 H new ATOM 0 HH TYR A 66 2.566 25.750 -18.600 1.00 60.12 H new ATOM 1041 N LEU A 67 4.459 23.509 -12.789 1.00 23.40 N ATOM 1042 CA LEU A 67 5.511 24.515 -12.697 1.00 34.32 C ATOM 1043 C LEU A 67 5.667 25.264 -14.017 1.00 35.33 C ATOM 1044 O LEU A 67 6.140 26.399 -14.046 1.00 12.44 O ATOM 1045 CB LEU A 67 6.838 23.859 -12.310 1.00 63.32 C ATOM 1046 CG LEU A 67 6.769 22.805 -11.205 1.00 24.13 C ATOM 1047 CD1 LEU A 67 8.092 22.065 -11.088 1.00 73.25 C ATOM 1048 CD2 LEU A 67 6.397 23.449 -9.877 1.00 35.54 C ATOM 0 H LEU A 67 4.763 22.615 -13.174 1.00 23.40 H new ATOM 0 HA LEU A 67 5.228 25.231 -11.926 1.00 34.32 H new ATOM 0 HB2 LEU A 67 7.264 23.396 -13.200 1.00 63.32 H new ATOM 0 HB3 LEU A 67 7.529 24.641 -11.996 1.00 63.32 H new ATOM 0 HG LEU A 67 5.995 22.083 -11.466 1.00 24.13 H new ATOM 0 HD11 LEU A 67 8.023 21.319 -10.296 1.00 73.25 H new ATOM 0 HD12 LEU A 67 8.317 21.571 -12.033 1.00 73.25 H new ATOM 0 HD13 LEU A 67 8.885 22.774 -10.851 1.00 73.25 H new ATOM 0 HD21 LEU A 67 6.352 22.684 -9.102 1.00 35.54 H new ATOM 0 HD22 LEU A 67 7.148 24.193 -9.610 1.00 35.54 H new ATOM 0 HD23 LEU A 67 5.424 23.932 -9.967 1.00 35.54 H new ATOM 1060 N GLY A 68 5.263 24.620 -15.107 1.00 14.03 N ATOM 1061 CA GLY A 68 5.364 25.241 -16.415 1.00 12.33 C ATOM 1062 C GLY A 68 5.152 24.251 -17.544 1.00 51.20 C ATOM 1063 O GLY A 68 4.665 23.142 -17.323 1.00 64.52 O ATOM 0 H GLY A 68 4.868 23.680 -15.108 1.00 14.03 H new ATOM 0 HA2 GLY A 68 4.626 26.040 -16.493 1.00 12.33 H new ATOM 0 HA3 GLY A 68 6.346 25.703 -16.520 1.00 12.33 H new ATOM 1067 N GLU A 69 5.517 24.653 -18.758 1.00 21.11 N ATOM 1068 CA GLU A 69 5.361 23.794 -19.925 1.00 41.14 C ATOM 1069 C GLU A 69 6.720 23.438 -20.524 1.00 11.24 C ATOM 1070 O GLU A 69 7.665 24.222 -20.452 1.00 74.41 O ATOM 1071 CB GLU A 69 4.492 24.481 -20.980 1.00 42.22 C ATOM 1072 CG GLU A 69 3.114 23.859 -21.134 1.00 22.44 C ATOM 1073 CD GLU A 69 2.268 24.563 -22.177 1.00 75.52 C ATOM 1074 OE1 GLU A 69 1.917 25.740 -21.959 1.00 44.31 O ATOM 1075 OE2 GLU A 69 1.960 23.936 -23.212 1.00 61.32 O ATOM 0 H GLU A 69 5.922 25.567 -18.958 1.00 21.11 H new ATOM 0 HA GLU A 69 4.871 22.875 -19.604 1.00 41.14 H new ATOM 0 HB2 GLU A 69 4.379 25.533 -20.717 1.00 42.22 H new ATOM 0 HB3 GLU A 69 5.006 24.446 -21.940 1.00 42.22 H new ATOM 0 HG2 GLU A 69 3.222 22.809 -21.408 1.00 22.44 H new ATOM 0 HG3 GLU A 69 2.598 23.887 -20.174 1.00 22.44 H new ATOM 1082 N ALA A 70 6.806 22.249 -21.112 1.00 72.13 N ATOM 1083 CA ALA A 70 8.048 21.789 -21.724 1.00 1.44 C ATOM 1084 C ALA A 70 8.607 22.834 -22.684 1.00 24.43 C ATOM 1085 O ALA A 70 9.820 23.014 -22.779 1.00 55.44 O ATOM 1086 CB ALA A 70 7.821 20.471 -22.449 1.00 42.04 C ATOM 0 H ALA A 70 6.032 21.588 -21.178 1.00 72.13 H new ATOM 0 HA ALA A 70 8.780 21.634 -20.931 1.00 1.44 H new ATOM 0 HB1 ALA A 70 8.755 20.139 -22.901 1.00 42.04 H new ATOM 0 HB2 ALA A 70 7.474 19.720 -21.739 1.00 42.04 H new ATOM 0 HB3 ALA A 70 7.070 20.608 -23.227 1.00 42.04 H new