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 Single : A 27 TYR OH : rot 30:sc= -1.09 USER MOD Single : A 31 LYS NZ :NH3+ 158:sc= -0.0369 (180deg=-0.243) USER MOD Single : A 33 TYR OH : rot 145:sc= 0.533 USER MOD Single : A 34 ASN : amide:sc= -1.17 K(o=-1.2,f=-2.2) 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= -1.56 K(o=-1.6,f=-2.4) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 30:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -149:sc=-0.00496 (180deg=-0.029) 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 -31:sc= 0.162! USER MOD Single : A 53 THR OG1 : rot 15:sc= 1.04 USER MOD Single : A 54 SER OG : rot 180:sc= -0.491 USER MOD Single : A 57 SER OG : rot 63:sc= 0.231 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 75:sc= 0.0169 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 4.917 11.173 -18.832 1.00 62.45 N ATOM 409 CA TYR A 27 4.189 10.537 -17.741 1.00 2.21 C ATOM 410 C TYR A 27 4.104 9.028 -17.950 1.00 71.51 C ATOM 411 O TYR A 27 3.635 8.560 -18.986 1.00 22.03 O ATOM 412 CB TYR A 27 2.783 11.127 -17.625 1.00 12.23 C ATOM 413 CG TYR A 27 1.819 10.251 -16.858 1.00 55.03 C ATOM 414 CD1 TYR A 27 2.149 9.756 -15.602 1.00 23.22 C ATOM 415 CD2 TYR A 27 0.580 9.915 -17.389 1.00 34.11 C ATOM 416 CE1 TYR A 27 1.271 8.955 -14.897 1.00 75.12 C ATOM 417 CE2 TYR A 27 -0.303 9.115 -16.691 1.00 5.21 C ATOM 418 CZ TYR A 27 0.047 8.637 -15.445 1.00 42.23 C ATOM 419 OH TYR A 27 -0.830 7.838 -14.748 1.00 45.13 O ATOM 0 HA TYR A 27 4.733 10.728 -16.816 1.00 2.21 H new ATOM 0 HB2 TYR A 27 2.845 12.099 -17.136 1.00 12.23 H new ATOM 0 HB3 TYR A 27 2.387 11.299 -18.626 1.00 12.23 H new ATOM 0 HD1 TYR A 27 3.108 10.001 -15.170 1.00 23.22 H new ATOM 0 HD2 TYR A 27 0.303 10.286 -18.365 1.00 34.11 H new ATOM 0 HE1 TYR A 27 1.543 8.580 -13.921 1.00 75.12 H new ATOM 0 HE2 TYR A 27 -1.263 8.865 -17.118 1.00 5.21 H new ATOM 0 HH TYR A 27 -0.697 7.968 -13.786 1.00 45.13 H new ATOM 429 N GLU A 28 4.562 8.273 -16.955 1.00 40.32 N ATOM 430 CA GLU A 28 4.538 6.817 -17.030 1.00 33.24 C ATOM 431 C GLU A 28 3.539 6.237 -16.033 1.00 22.30 C ATOM 432 O GLU A 28 3.833 6.067 -14.849 1.00 14.11 O ATOM 433 CB GLU A 28 5.933 6.248 -16.761 1.00 0.42 C ATOM 434 CG GLU A 28 6.285 5.060 -17.642 1.00 31.31 C ATOM 435 CD GLU A 28 7.145 4.037 -16.924 1.00 52.32 C ATOM 436 OE1 GLU A 28 8.263 4.396 -16.499 1.00 40.02 O ATOM 437 OE2 GLU A 28 6.700 2.879 -16.789 1.00 31.25 O ATOM 0 H GLU A 28 4.953 8.645 -16.090 1.00 40.32 H new ATOM 0 HA GLU A 28 4.226 6.535 -18.036 1.00 33.24 H new ATOM 0 HB2 GLU A 28 6.673 7.034 -16.913 1.00 0.42 H new ATOM 0 HB3 GLU A 28 5.998 5.947 -15.716 1.00 0.42 H new ATOM 0 HG2 GLU A 28 5.367 4.582 -17.985 1.00 31.31 H new ATOM 0 HG3 GLU A 28 6.811 5.413 -18.529 1.00 31.31 H new ATOM 444 N PRO A 29 2.329 5.928 -16.520 1.00 43.43 N ATOM 445 CA PRO A 29 1.261 5.364 -15.689 1.00 34.22 C ATOM 446 C PRO A 29 1.559 3.933 -15.255 1.00 33.41 C ATOM 447 O PRO A 29 1.871 3.076 -16.081 1.00 34.13 O ATOM 448 CB PRO A 29 0.039 5.399 -16.610 1.00 2.12 C ATOM 449 CG PRO A 29 0.601 5.365 -17.989 1.00 25.42 C ATOM 450 CD PRO A 29 1.909 6.106 -17.920 1.00 1.12 C ATOM 0 HA PRO A 29 1.129 5.921 -14.761 1.00 34.22 H new ATOM 0 HB2 PRO A 29 -0.617 4.548 -16.429 1.00 2.12 H new ATOM 0 HB3 PRO A 29 -0.554 6.299 -16.447 1.00 2.12 H new ATOM 0 HG2 PRO A 29 0.751 4.339 -18.324 1.00 25.42 H new ATOM 0 HG3 PRO A 29 -0.078 5.837 -18.699 1.00 25.42 H new ATOM 0 HD2 PRO A 29 2.641 5.694 -18.615 1.00 1.12 H new ATOM 0 HD3 PRO A 29 1.788 7.159 -18.172 1.00 1.12 H new ATOM 458 N GLY A 30 1.462 3.681 -13.953 1.00 3.22 N ATOM 459 CA GLY A 30 1.725 2.352 -13.433 1.00 10.53 C ATOM 460 C GLY A 30 3.027 2.278 -12.661 1.00 62.30 C ATOM 461 O GLY A 30 3.608 1.204 -12.510 1.00 73.44 O ATOM 0 H GLY A 30 1.206 4.374 -13.249 1.00 3.22 H new ATOM 0 HA2 GLY A 30 0.903 2.050 -12.783 1.00 10.53 H new ATOM 0 HA3 GLY A 30 1.755 1.642 -14.259 1.00 10.53 H new ATOM 465 N LYS A 31 3.488 3.424 -12.171 1.00 74.12 N ATOM 466 CA LYS A 31 4.731 3.487 -11.412 1.00 4.14 C ATOM 467 C LYS A 31 4.702 4.643 -10.417 1.00 51.10 C ATOM 468 O LYS A 31 4.475 5.792 -10.795 1.00 25.42 O ATOM 469 CB LYS A 31 5.924 3.644 -12.357 1.00 32.05 C ATOM 470 CG LYS A 31 7.136 4.286 -11.706 1.00 42.31 C ATOM 471 CD LYS A 31 8.374 4.149 -12.575 1.00 31.34 C ATOM 472 CE LYS A 31 9.542 3.565 -11.794 1.00 14.13 C ATOM 473 NZ LYS A 31 9.270 2.169 -11.353 1.00 34.40 N ATOM 0 H LYS A 31 3.019 4.322 -12.286 1.00 74.12 H new ATOM 0 HA LYS A 31 4.836 2.555 -10.857 1.00 4.14 H new ATOM 0 HB2 LYS A 31 6.205 2.663 -12.740 1.00 32.05 H new ATOM 0 HB3 LYS A 31 5.621 4.246 -13.214 1.00 32.05 H new ATOM 0 HG2 LYS A 31 6.935 5.341 -11.522 1.00 42.31 H new ATOM 0 HG3 LYS A 31 7.318 3.822 -10.737 1.00 42.31 H new ATOM 0 HD2 LYS A 31 8.151 3.510 -13.430 1.00 31.34 H new ATOM 0 HD3 LYS A 31 8.652 5.126 -12.971 1.00 31.34 H new ATOM 0 HE2 LYS A 31 10.438 3.582 -12.414 1.00 14.13 H new ATOM 0 HE3 LYS A 31 9.745 4.188 -10.923 1.00 14.13 H new ATOM 0 HZ1 LYS A 31 10.170 1.682 -11.168 1.00 34.40 H new ATOM 0 HZ2 LYS A 31 8.699 2.185 -10.484 1.00 34.40 H new ATOM 0 HZ3 LYS A 31 8.750 1.664 -12.099 1.00 34.40 H new ATOM 487 N GLU A 32 4.935 4.331 -9.145 1.00 54.41 N ATOM 488 CA GLU A 32 4.936 5.345 -8.098 1.00 53.41 C ATOM 489 C GLU A 32 5.793 6.542 -8.501 1.00 24.02 C ATOM 490 O GLU A 32 6.631 6.446 -9.397 1.00 32.44 O ATOM 491 CB GLU A 32 5.452 4.753 -6.786 1.00 25.34 C ATOM 492 CG GLU A 32 6.726 3.939 -6.943 1.00 23.11 C ATOM 493 CD GLU A 32 6.530 2.476 -6.599 1.00 2.20 C ATOM 494 OE1 GLU A 32 6.123 1.706 -7.496 1.00 61.22 O ATOM 495 OE2 GLU A 32 6.781 2.100 -5.436 1.00 73.12 O ATOM 0 H GLU A 32 5.125 3.384 -8.816 1.00 54.41 H new ATOM 0 HA GLU A 32 3.910 5.686 -7.956 1.00 53.41 H new ATOM 0 HB2 GLU A 32 5.633 5.562 -6.079 1.00 25.34 H new ATOM 0 HB3 GLU A 32 4.677 4.120 -6.354 1.00 25.34 H new ATOM 0 HG2 GLU A 32 7.082 4.022 -7.970 1.00 23.11 H new ATOM 0 HG3 GLU A 32 7.502 4.358 -6.302 1.00 23.11 H new ATOM 502 N TYR A 33 5.575 7.669 -7.832 1.00 13.30 N ATOM 503 CA TYR A 33 6.324 8.886 -8.121 1.00 55.13 C ATOM 504 C TYR A 33 6.652 9.642 -6.838 1.00 1.21 C ATOM 505 O TYR A 33 5.758 10.116 -6.138 1.00 73.10 O ATOM 506 CB TYR A 33 5.529 9.786 -9.069 1.00 65.35 C ATOM 507 CG TYR A 33 5.528 9.306 -10.502 1.00 71.03 C ATOM 508 CD1 TYR A 33 6.632 9.504 -11.322 1.00 72.14 C ATOM 509 CD2 TYR A 33 4.423 8.656 -11.038 1.00 24.31 C ATOM 510 CE1 TYR A 33 6.636 9.068 -12.633 1.00 2.10 C ATOM 511 CE2 TYR A 33 4.419 8.215 -12.347 1.00 30.10 C ATOM 512 CZ TYR A 33 5.527 8.424 -13.140 1.00 73.11 C ATOM 513 OH TYR A 33 5.526 7.987 -14.446 1.00 63.44 O ATOM 0 H TYR A 33 4.886 7.765 -7.086 1.00 13.30 H new ATOM 0 HA TYR A 33 7.260 8.601 -8.601 1.00 55.13 H new ATOM 0 HB2 TYR A 33 4.500 9.852 -8.716 1.00 65.35 H new ATOM 0 HB3 TYR A 33 5.943 10.794 -9.033 1.00 65.35 H new ATOM 0 HD1 TYR A 33 7.502 10.008 -10.928 1.00 72.14 H new ATOM 0 HD2 TYR A 33 3.552 8.493 -10.420 1.00 24.31 H new ATOM 0 HE1 TYR A 33 7.502 9.231 -13.257 1.00 2.10 H new ATOM 0 HE2 TYR A 33 3.553 7.709 -12.747 1.00 30.10 H new ATOM 0 HH TYR A 33 5.024 7.148 -14.510 1.00 63.44 H new ATOM 523 N ASN A 34 7.941 9.751 -6.535 1.00 32.20 N ATOM 524 CA ASN A 34 8.389 10.449 -5.336 1.00 65.11 C ATOM 525 C ASN A 34 8.333 11.961 -5.534 1.00 25.41 C ATOM 526 O ASN A 34 8.248 12.445 -6.662 1.00 42.32 O ATOM 527 CB ASN A 34 9.813 10.023 -4.974 1.00 63.33 C ATOM 528 CG ASN A 34 9.872 8.616 -4.413 1.00 0.33 C ATOM 529 OD1 ASN A 34 10.112 8.419 -3.222 1.00 62.52 O ATOM 530 ND2 ASN A 34 9.649 7.627 -5.272 1.00 71.45 N ATOM 0 H ASN A 34 8.694 9.365 -7.104 1.00 32.20 H new ATOM 0 HA ASN A 34 7.719 10.182 -4.519 1.00 65.11 H new ATOM 0 HB2 ASN A 34 10.444 10.084 -5.861 1.00 63.33 H new ATOM 0 HB3 ASN A 34 10.223 10.720 -4.243 1.00 63.33 H new ATOM 0 HD21 ASN A 34 9.673 6.659 -4.952 1.00 71.45 H new ATOM 0 HD22 ASN A 34 9.454 7.836 -6.251 1.00 71.45 H new ATOM 537 N GLN A 35 8.382 12.699 -4.430 1.00 31.31 N ATOM 538 CA GLN A 35 8.336 14.156 -4.482 1.00 12.20 C ATOM 539 C GLN A 35 9.476 14.706 -5.333 1.00 14.20 C ATOM 540 O GLN A 35 10.619 14.265 -5.217 1.00 52.45 O ATOM 541 CB GLN A 35 8.409 14.740 -3.071 1.00 62.32 C ATOM 542 CG GLN A 35 9.812 14.740 -2.484 1.00 5.01 C ATOM 543 CD GLN A 35 9.858 15.314 -1.082 1.00 63.42 C ATOM 544 OE1 GLN A 35 10.218 16.476 -0.885 1.00 53.42 O ATOM 545 NE2 GLN A 35 9.493 14.502 -0.097 1.00 33.41 N ATOM 0 H GLN A 35 8.454 12.313 -3.489 1.00 31.31 H new ATOM 0 HA GLN A 35 7.391 14.449 -4.940 1.00 12.20 H new ATOM 0 HB2 GLN A 35 8.032 15.763 -3.090 1.00 62.32 H new ATOM 0 HB3 GLN A 35 7.750 14.170 -2.416 1.00 62.32 H new ATOM 0 HG2 GLN A 35 10.195 13.720 -2.467 1.00 5.01 H new ATOM 0 HG3 GLN A 35 10.472 15.318 -3.131 1.00 5.01 H new ATOM 0 HE21 GLN A 35 9.202 13.547 -0.305 1.00 33.41 H new ATOM 0 HE22 GLN A 35 9.504 14.833 0.868 1.00 33.41 H new ATOM 554 N GLY A 36 9.157 15.671 -6.190 1.00 32.40 N ATOM 555 CA GLY A 36 10.165 16.265 -7.048 1.00 72.15 C ATOM 556 C GLY A 36 10.168 15.664 -8.440 1.00 73.00 C ATOM 557 O GLY A 36 10.648 16.284 -9.390 1.00 31.04 O ATOM 0 H GLY A 36 8.218 16.052 -6.305 1.00 32.40 H new ATOM 0 HA2 GLY A 36 9.990 17.339 -7.119 1.00 72.15 H new ATOM 0 HA3 GLY A 36 11.148 16.131 -6.596 1.00 72.15 H new ATOM 561 N ASP A 37 9.635 14.454 -8.561 1.00 4.33 N ATOM 562 CA ASP A 37 9.578 13.768 -9.847 1.00 65.34 C ATOM 563 C ASP A 37 8.846 14.617 -10.883 1.00 35.30 C ATOM 564 O ASP A 37 7.752 15.119 -10.627 1.00 62.25 O ATOM 565 CB ASP A 37 8.885 12.413 -9.697 1.00 52.44 C ATOM 566 CG ASP A 37 9.720 11.419 -8.916 1.00 55.15 C ATOM 567 OD1 ASP A 37 10.665 11.852 -8.224 1.00 22.14 O ATOM 568 OD2 ASP A 37 9.431 10.206 -8.998 1.00 44.04 O ATOM 0 H ASP A 37 9.236 13.927 -7.784 1.00 4.33 H new ATOM 0 HA ASP A 37 10.600 13.607 -10.191 1.00 65.34 H new ATOM 0 HB2 ASP A 37 7.927 12.552 -9.195 1.00 52.44 H new ATOM 0 HB3 ASP A 37 8.671 12.006 -10.685 1.00 52.44 H new ATOM 573 N ILE A 38 9.459 14.771 -12.052 1.00 1.41 N ATOM 574 CA ILE A 38 8.865 15.558 -13.126 1.00 75.33 C ATOM 575 C ILE A 38 8.753 14.741 -14.409 1.00 14.22 C ATOM 576 O ILE A 38 9.680 14.023 -14.784 1.00 51.23 O ATOM 577 CB ILE A 38 9.685 16.829 -13.412 1.00 72.53 C ATOM 578 CG1 ILE A 38 9.759 17.706 -12.161 1.00 45.01 C ATOM 579 CG2 ILE A 38 9.077 17.602 -14.573 1.00 24.34 C ATOM 580 CD1 ILE A 38 11.172 17.969 -11.689 1.00 74.13 C ATOM 0 H ILE A 38 10.365 14.362 -12.279 1.00 1.41 H new ATOM 0 HA ILE A 38 7.868 15.845 -12.792 1.00 75.33 H new ATOM 0 HB ILE A 38 10.698 16.536 -13.688 1.00 72.53 H new ATOM 0 HG12 ILE A 38 9.270 18.658 -12.366 1.00 45.01 H new ATOM 0 HG13 ILE A 38 9.200 17.227 -11.358 1.00 45.01 H new ATOM 0 HG21 ILE A 38 9.668 18.498 -14.763 1.00 24.34 H new ATOM 0 HG22 ILE A 38 9.072 16.975 -15.465 1.00 24.34 H new ATOM 0 HG23 ILE A 38 8.055 17.888 -14.324 1.00 24.34 H new ATOM 0 HD11 ILE A 38 11.147 18.597 -10.799 1.00 74.13 H new ATOM 0 HD12 ILE A 38 11.659 17.023 -11.452 1.00 74.13 H new ATOM 0 HD13 ILE A 38 11.730 18.477 -12.476 1.00 74.13 H new ATOM 592 N VAL A 39 7.610 14.855 -15.079 1.00 61.35 N ATOM 593 CA VAL A 39 7.377 14.129 -16.322 1.00 43.42 C ATOM 594 C VAL A 39 6.607 14.985 -17.322 1.00 34.23 C ATOM 595 O VAL A 39 5.983 15.979 -16.951 1.00 52.30 O ATOM 596 CB VAL A 39 6.598 12.825 -16.072 1.00 33.00 C ATOM 597 CG1 VAL A 39 7.251 12.018 -14.961 1.00 34.32 C ATOM 598 CG2 VAL A 39 5.145 13.128 -15.739 1.00 22.24 C ATOM 0 H VAL A 39 6.831 15.443 -14.782 1.00 61.35 H new ATOM 0 HA VAL A 39 8.356 13.885 -16.735 1.00 43.42 H new ATOM 0 HB VAL A 39 6.621 12.228 -16.984 1.00 33.00 H new ATOM 0 HG11 VAL A 39 6.687 11.100 -14.798 1.00 34.32 H new ATOM 0 HG12 VAL A 39 8.274 11.770 -15.244 1.00 34.32 H new ATOM 0 HG13 VAL A 39 7.261 12.605 -14.043 1.00 34.32 H new ATOM 0 HG21 VAL A 39 4.609 12.195 -15.565 1.00 22.24 H new ATOM 0 HG22 VAL A 39 5.098 13.745 -14.842 1.00 22.24 H new ATOM 0 HG23 VAL A 39 4.685 13.661 -16.571 1.00 22.24 H new ATOM 608 N GLU A 40 6.655 14.592 -18.590 1.00 14.23 N ATOM 609 CA GLU A 40 5.962 15.324 -19.644 1.00 12.24 C ATOM 610 C GLU A 40 4.620 14.671 -19.967 1.00 74.11 C ATOM 611 O GLU A 40 4.552 13.473 -20.244 1.00 11.34 O ATOM 612 CB GLU A 40 6.827 15.388 -20.904 1.00 44.32 C ATOM 613 CG GLU A 40 6.118 16.011 -22.096 1.00 75.50 C ATOM 614 CD GLU A 40 7.014 16.117 -23.315 1.00 51.42 C ATOM 615 OE1 GLU A 40 8.220 15.818 -23.194 1.00 64.42 O ATOM 616 OE2 GLU A 40 6.508 16.499 -24.392 1.00 21.20 O ATOM 0 H GLU A 40 7.166 13.771 -18.913 1.00 14.23 H new ATOM 0 HA GLU A 40 5.777 16.337 -19.287 1.00 12.24 H new ATOM 0 HB2 GLU A 40 7.728 15.961 -20.687 1.00 44.32 H new ATOM 0 HB3 GLU A 40 7.146 14.380 -21.168 1.00 44.32 H new ATOM 0 HG2 GLU A 40 5.240 15.414 -22.345 1.00 75.50 H new ATOM 0 HG3 GLU A 40 5.761 17.004 -21.824 1.00 75.50 H new ATOM 623 N TYR A 41 3.558 15.466 -19.929 1.00 61.34 N ATOM 624 CA TYR A 41 2.218 14.967 -20.215 1.00 64.53 C ATOM 625 C TYR A 41 1.411 15.993 -21.005 1.00 44.13 C ATOM 626 O TYR A 41 1.318 17.157 -20.618 1.00 21.52 O ATOM 627 CB TYR A 41 1.492 14.622 -18.914 1.00 3.35 C ATOM 628 CG TYR A 41 0.045 14.232 -19.113 1.00 50.22 C ATOM 629 CD1 TYR A 41 -0.946 15.199 -19.237 1.00 30.43 C ATOM 630 CD2 TYR A 41 -0.332 12.896 -19.180 1.00 64.12 C ATOM 631 CE1 TYR A 41 -2.270 14.847 -19.419 1.00 73.52 C ATOM 632 CE2 TYR A 41 -1.653 12.535 -19.362 1.00 41.54 C ATOM 633 CZ TYR A 41 -2.618 13.514 -19.481 1.00 15.32 C ATOM 634 OH TYR A 41 -3.935 13.159 -19.664 1.00 63.10 O ATOM 0 H TYR A 41 3.598 16.460 -19.703 1.00 61.34 H new ATOM 0 HA TYR A 41 2.315 14.065 -20.820 1.00 64.53 H new ATOM 0 HB2 TYR A 41 2.016 13.803 -18.422 1.00 3.35 H new ATOM 0 HB3 TYR A 41 1.539 15.480 -18.243 1.00 3.35 H new ATOM 0 HD1 TYR A 41 -0.676 16.244 -19.190 1.00 30.43 H new ATOM 0 HD2 TYR A 41 0.421 12.127 -19.088 1.00 64.12 H new ATOM 0 HE1 TYR A 41 -3.027 15.611 -19.512 1.00 73.52 H new ATOM 0 HE2 TYR A 41 -1.929 11.492 -19.411 1.00 41.54 H new ATOM 0 HH TYR A 41 -4.010 12.182 -19.686 1.00 63.10 H new ATOM 644 N ASN A 42 0.829 15.550 -22.114 1.00 4.22 N ATOM 645 CA ASN A 42 0.029 16.429 -22.960 1.00 4.34 C ATOM 646 C ASN A 42 0.842 17.638 -23.410 1.00 52.44 C ATOM 647 O ASN A 42 0.291 18.706 -23.677 1.00 1.20 O ATOM 648 CB ASN A 42 -1.223 16.892 -22.211 1.00 21.43 C ATOM 649 CG ASN A 42 -2.366 15.905 -22.328 1.00 14.51 C ATOM 650 OD1 ASN A 42 -2.155 14.722 -22.599 1.00 2.32 O ATOM 651 ND2 ASN A 42 -3.588 16.386 -22.127 1.00 54.11 N ATOM 0 H ASN A 42 0.896 14.589 -22.448 1.00 4.22 H new ATOM 0 HA ASN A 42 -0.272 15.866 -23.844 1.00 4.34 H new ATOM 0 HB2 ASN A 42 -0.980 17.038 -21.159 1.00 21.43 H new ATOM 0 HB3 ASN A 42 -1.540 17.859 -22.602 1.00 21.43 H new ATOM 0 HD21 ASN A 42 -4.397 15.768 -22.195 1.00 54.11 H new ATOM 0 HD22 ASN A 42 -3.717 17.373 -21.905 1.00 54.11 H new ATOM 658 N GLY A 43 2.157 17.462 -23.495 1.00 51.23 N ATOM 659 CA GLY A 43 3.025 18.546 -23.915 1.00 45.44 C ATOM 660 C GLY A 43 3.281 19.548 -22.806 1.00 34.15 C ATOM 661 O GLY A 43 3.630 20.699 -23.066 1.00 31.13 O ATOM 0 H GLY A 43 2.637 16.588 -23.280 1.00 51.23 H new ATOM 0 HA2 GLY A 43 3.975 18.135 -24.255 1.00 45.44 H new ATOM 0 HA3 GLY A 43 2.576 19.058 -24.766 1.00 45.44 H new ATOM 665 N LYS A 44 3.105 19.109 -21.564 1.00 31.12 N ATOM 666 CA LYS A 44 3.318 19.973 -20.409 1.00 43.12 C ATOM 667 C LYS A 44 4.371 19.385 -19.475 1.00 11.12 C ATOM 668 O LYS A 44 4.963 18.345 -19.768 1.00 75.23 O ATOM 669 CB LYS A 44 2.005 20.179 -19.650 1.00 10.31 C ATOM 670 CG LYS A 44 1.059 21.156 -20.325 1.00 11.11 C ATOM 671 CD LYS A 44 -0.388 20.713 -20.192 1.00 12.54 C ATOM 672 CE LYS A 44 -1.126 20.812 -21.519 1.00 30.44 C ATOM 673 NZ LYS A 44 -2.558 21.175 -21.332 1.00 3.25 N ATOM 0 H LYS A 44 2.815 18.159 -21.332 1.00 31.12 H new ATOM 0 HA LYS A 44 3.676 20.937 -20.770 1.00 43.12 H new ATOM 0 HB2 LYS A 44 1.504 19.217 -19.541 1.00 10.31 H new ATOM 0 HB3 LYS A 44 2.228 20.538 -18.645 1.00 10.31 H new ATOM 0 HG2 LYS A 44 1.180 22.145 -19.883 1.00 11.11 H new ATOM 0 HG3 LYS A 44 1.318 21.245 -21.380 1.00 11.11 H new ATOM 0 HD2 LYS A 44 -0.423 19.685 -19.831 1.00 12.54 H new ATOM 0 HD3 LYS A 44 -0.891 21.330 -19.448 1.00 12.54 H new ATOM 0 HE2 LYS A 44 -0.642 21.558 -22.149 1.00 30.44 H new ATOM 0 HE3 LYS A 44 -1.059 19.859 -22.044 1.00 30.44 H new ATOM 0 HZ1 LYS A 44 -3.026 21.232 -22.259 1.00 3.25 H new ATOM 0 HZ2 LYS A 44 -3.027 20.450 -20.752 1.00 3.25 H new ATOM 0 HZ3 LYS A 44 -2.623 22.096 -20.854 1.00 3.25 H new ATOM 687 N LEU A 45 4.598 20.054 -18.351 1.00 2.12 N ATOM 688 CA LEU A 45 5.578 19.596 -17.373 1.00 31.24 C ATOM 689 C LEU A 45 5.037 19.734 -15.953 1.00 64.32 C ATOM 690 O LEU A 45 4.851 20.845 -15.455 1.00 13.12 O ATOM 691 CB LEU A 45 6.879 20.388 -17.514 1.00 41.31 C ATOM 692 CG LEU A 45 7.922 19.800 -18.465 1.00 40.44 C ATOM 693 CD1 LEU A 45 9.162 20.678 -18.506 1.00 63.34 C ATOM 694 CD2 LEU A 45 8.284 18.382 -18.049 1.00 43.12 C ATOM 0 H LEU A 45 4.117 20.916 -18.094 1.00 2.12 H new ATOM 0 HA LEU A 45 5.779 18.542 -17.565 1.00 31.24 H new ATOM 0 HB2 LEU A 45 6.634 21.394 -17.853 1.00 41.31 H new ATOM 0 HB3 LEU A 45 7.331 20.486 -16.527 1.00 41.31 H new ATOM 0 HG LEU A 45 7.493 19.765 -19.467 1.00 40.44 H new ATOM 0 HD11 LEU A 45 9.893 20.244 -19.188 1.00 63.34 H new ATOM 0 HD12 LEU A 45 8.890 21.675 -18.852 1.00 63.34 H new ATOM 0 HD13 LEU A 45 9.593 20.746 -17.507 1.00 63.34 H new ATOM 0 HD21 LEU A 45 9.027 17.980 -18.737 1.00 43.12 H new ATOM 0 HD22 LEU A 45 8.693 18.392 -17.039 1.00 43.12 H new ATOM 0 HD23 LEU A 45 7.391 17.757 -18.073 1.00 43.12 H new ATOM 706 N TYR A 46 4.790 18.601 -15.306 1.00 43.33 N ATOM 707 CA TYR A 46 4.270 18.596 -13.944 1.00 62.41 C ATOM 708 C TYR A 46 5.287 17.999 -12.975 1.00 45.31 C ATOM 709 O TYR A 46 6.132 17.192 -13.362 1.00 1.34 O ATOM 710 CB TYR A 46 2.961 17.808 -13.877 1.00 74.41 C ATOM 711 CG TYR A 46 1.884 18.342 -14.794 1.00 70.20 C ATOM 712 CD1 TYR A 46 1.095 19.421 -14.415 1.00 23.14 C ATOM 713 CD2 TYR A 46 1.655 17.768 -16.039 1.00 63.53 C ATOM 714 CE1 TYR A 46 0.110 19.913 -15.249 1.00 31.02 C ATOM 715 CE2 TYR A 46 0.673 18.255 -16.879 1.00 70.35 C ATOM 716 CZ TYR A 46 -0.097 19.327 -16.480 1.00 5.23 C ATOM 717 OH TYR A 46 -1.077 19.813 -17.314 1.00 63.12 O ATOM 0 H TYR A 46 4.942 17.674 -15.703 1.00 43.33 H new ATOM 0 HA TYR A 46 4.079 19.629 -13.652 1.00 62.41 H new ATOM 0 HB2 TYR A 46 3.160 16.767 -14.132 1.00 74.41 H new ATOM 0 HB3 TYR A 46 2.592 17.820 -12.851 1.00 74.41 H new ATOM 0 HD1 TYR A 46 1.255 19.883 -13.452 1.00 23.14 H new ATOM 0 HD2 TYR A 46 2.255 16.927 -16.355 1.00 63.53 H new ATOM 0 HE1 TYR A 46 -0.495 20.752 -14.939 1.00 31.02 H new ATOM 0 HE2 TYR A 46 0.509 17.798 -17.844 1.00 70.35 H new ATOM 0 HH TYR A 46 -1.194 20.773 -17.156 1.00 63.12 H new ATOM 727 N LYS A 47 5.197 18.402 -11.712 1.00 71.44 N ATOM 728 CA LYS A 47 6.107 17.908 -10.685 1.00 5.30 C ATOM 729 C LYS A 47 5.337 17.464 -9.445 1.00 61.13 C ATOM 730 O LYS A 47 4.622 18.256 -8.831 1.00 34.52 O ATOM 731 CB LYS A 47 7.122 18.990 -10.309 1.00 3.23 C ATOM 732 CG LYS A 47 7.933 18.659 -9.068 1.00 15.24 C ATOM 733 CD LYS A 47 9.334 19.240 -9.147 1.00 61.25 C ATOM 734 CE LYS A 47 9.485 20.455 -8.244 1.00 5.21 C ATOM 735 NZ LYS A 47 9.528 20.074 -6.804 1.00 74.33 N ATOM 0 H LYS A 47 4.503 19.069 -11.375 1.00 71.44 H new ATOM 0 HA LYS A 47 6.638 17.046 -11.089 1.00 5.30 H new ATOM 0 HB2 LYS A 47 7.802 19.145 -11.147 1.00 3.23 H new ATOM 0 HB3 LYS A 47 6.595 19.930 -10.148 1.00 3.23 H new ATOM 0 HG2 LYS A 47 7.425 19.049 -8.186 1.00 15.24 H new ATOM 0 HG3 LYS A 47 7.993 17.577 -8.949 1.00 15.24 H new ATOM 0 HD2 LYS A 47 10.061 18.480 -8.861 1.00 61.25 H new ATOM 0 HD3 LYS A 47 9.555 19.521 -10.177 1.00 61.25 H new ATOM 0 HE2 LYS A 47 10.398 20.991 -8.505 1.00 5.21 H new ATOM 0 HE3 LYS A 47 8.654 21.139 -8.414 1.00 5.21 H new ATOM 0 HZ1 LYS A 47 9.116 20.837 -6.230 1.00 74.33 H new ATOM 0 HZ2 LYS A 47 8.983 19.200 -6.660 1.00 74.33 H new ATOM 0 HZ3 LYS A 47 10.515 19.919 -6.515 1.00 74.33 H new ATOM 749 N ALA A 48 5.490 16.195 -9.082 1.00 71.44 N ATOM 750 CA ALA A 48 4.813 15.648 -7.913 1.00 44.14 C ATOM 751 C ALA A 48 5.269 16.347 -6.637 1.00 4.00 C ATOM 752 O ALA A 48 6.433 16.260 -6.250 1.00 74.43 O ATOM 753 CB ALA A 48 5.059 14.150 -7.813 1.00 25.12 C ATOM 0 H ALA A 48 6.077 15.526 -9.581 1.00 71.44 H new ATOM 0 HA ALA A 48 3.743 15.822 -8.029 1.00 44.14 H new ATOM 0 HB1 ALA A 48 4.547 13.755 -6.935 1.00 25.12 H new ATOM 0 HB2 ALA A 48 4.677 13.658 -8.708 1.00 25.12 H new ATOM 0 HB3 ALA A 48 6.129 13.962 -7.724 1.00 25.12 H new ATOM 759 N LYS A 49 4.342 17.043 -5.986 1.00 62.30 N ATOM 760 CA LYS A 49 4.648 17.758 -4.752 1.00 1.25 C ATOM 761 C LYS A 49 5.166 16.802 -3.683 1.00 55.11 C ATOM 762 O LYS A 49 6.183 17.066 -3.041 1.00 30.14 O ATOM 763 CB LYS A 49 3.403 18.487 -4.239 1.00 33.42 C ATOM 764 CG LYS A 49 2.673 19.273 -5.313 1.00 50.24 C ATOM 765 CD LYS A 49 1.755 20.323 -4.709 1.00 30.11 C ATOM 766 CE LYS A 49 1.818 21.631 -5.482 1.00 72.34 C ATOM 767 NZ LYS A 49 1.248 22.764 -4.703 1.00 53.41 N ATOM 0 H LYS A 49 3.373 17.127 -6.293 1.00 62.30 H new ATOM 0 HA LYS A 49 5.427 18.489 -4.969 1.00 1.25 H new ATOM 0 HB2 LYS A 49 2.718 17.758 -3.805 1.00 33.42 H new ATOM 0 HB3 LYS A 49 3.694 19.166 -3.438 1.00 33.42 H new ATOM 0 HG2 LYS A 49 3.398 19.756 -5.968 1.00 50.24 H new ATOM 0 HG3 LYS A 49 2.090 18.591 -5.931 1.00 50.24 H new ATOM 0 HD2 LYS A 49 0.730 19.952 -4.703 1.00 30.11 H new ATOM 0 HD3 LYS A 49 2.036 20.499 -3.671 1.00 30.11 H new ATOM 0 HE2 LYS A 49 2.854 21.852 -5.738 1.00 72.34 H new ATOM 0 HE3 LYS A 49 1.273 21.525 -6.420 1.00 72.34 H new ATOM 0 HZ1 LYS A 49 1.310 23.637 -5.265 1.00 53.41 H new ATOM 0 HZ2 LYS A 49 0.252 22.565 -4.480 1.00 53.41 H new ATOM 0 HZ3 LYS A 49 1.784 22.882 -3.819 1.00 53.41 H new ATOM 781 N TYR A 50 4.464 15.689 -3.499 1.00 41.53 N ATOM 782 CA TYR A 50 4.854 14.694 -2.508 1.00 4.12 C ATOM 783 C TYR A 50 4.576 13.282 -3.015 1.00 11.21 C ATOM 784 O TYR A 50 3.965 13.098 -4.068 1.00 51.42 O ATOM 785 CB TYR A 50 4.107 14.932 -1.195 1.00 64.11 C ATOM 786 CG TYR A 50 2.648 14.536 -1.246 1.00 73.33 C ATOM 787 CD1 TYR A 50 1.767 15.170 -2.114 1.00 35.05 C ATOM 788 CD2 TYR A 50 2.153 13.529 -0.427 1.00 54.41 C ATOM 789 CE1 TYR A 50 0.434 14.811 -2.164 1.00 33.15 C ATOM 790 CE2 TYR A 50 0.822 13.163 -0.472 1.00 1.12 C ATOM 791 CZ TYR A 50 -0.034 13.806 -1.341 1.00 70.34 C ATOM 792 OH TYR A 50 -1.361 13.445 -1.388 1.00 65.31 O ATOM 0 H TYR A 50 3.622 15.454 -4.024 1.00 41.53 H new ATOM 0 HA TYR A 50 5.925 14.793 -2.333 1.00 4.12 H new ATOM 0 HB2 TYR A 50 4.599 14.371 -0.400 1.00 64.11 H new ATOM 0 HB3 TYR A 50 4.179 15.987 -0.932 1.00 64.11 H new ATOM 0 HD1 TYR A 50 2.130 15.956 -2.760 1.00 35.05 H new ATOM 0 HD2 TYR A 50 2.820 13.024 0.256 1.00 54.41 H new ATOM 0 HE1 TYR A 50 -0.239 15.314 -2.843 1.00 33.15 H new ATOM 0 HE2 TYR A 50 0.453 12.377 0.170 1.00 1.12 H new ATOM 0 HH TYR A 50 -1.526 12.722 -0.747 1.00 65.31 H new ATOM 802 N TRP A 51 5.027 12.290 -2.258 1.00 33.35 N ATOM 803 CA TRP A 51 4.828 10.893 -2.629 1.00 44.12 C ATOM 804 C TRP A 51 3.364 10.622 -2.957 1.00 13.20 C ATOM 805 O TRP A 51 2.496 10.701 -2.087 1.00 53.15 O ATOM 806 CB TRP A 51 5.288 9.972 -1.498 1.00 24.24 C ATOM 807 CG TRP A 51 5.952 8.720 -1.985 1.00 21.30 C ATOM 808 CD1 TRP A 51 7.201 8.611 -2.525 1.00 42.34 C ATOM 809 CD2 TRP A 51 5.400 7.399 -1.976 1.00 11.11 C ATOM 810 NE1 TRP A 51 7.459 7.302 -2.853 1.00 54.33 N ATOM 811 CE2 TRP A 51 6.370 6.538 -2.526 1.00 32.44 C ATOM 812 CE3 TRP A 51 4.181 6.859 -1.556 1.00 22.50 C ATOM 813 CZ2 TRP A 51 6.157 5.169 -2.667 1.00 3.33 C ATOM 814 CZ3 TRP A 51 3.971 5.500 -1.696 1.00 73.22 C ATOM 815 CH2 TRP A 51 4.955 4.668 -2.247 1.00 12.54 C ATOM 0 H TRP A 51 5.533 12.426 -1.383 1.00 33.35 H new ATOM 0 HA TRP A 51 5.425 10.690 -3.518 1.00 44.12 H new ATOM 0 HB2 TRP A 51 5.980 10.516 -0.855 1.00 24.24 H new ATOM 0 HB3 TRP A 51 4.428 9.704 -0.885 1.00 24.24 H new ATOM 0 HD1 TRP A 51 7.886 9.433 -2.673 1.00 42.34 H new ATOM 0 HE1 TRP A 51 8.322 6.955 -3.272 1.00 54.33 H new ATOM 0 HE3 TRP A 51 3.417 7.492 -1.130 1.00 22.50 H new ATOM 0 HZ2 TRP A 51 6.913 4.526 -3.092 1.00 3.33 H new ATOM 0 HZ3 TRP A 51 3.033 5.072 -1.375 1.00 73.22 H new ATOM 0 HH2 TRP A 51 4.761 3.610 -2.342 1.00 12.54 H new ATOM 826 N THR A 52 3.094 10.299 -4.219 1.00 63.43 N ATOM 827 CA THR A 52 1.735 10.017 -4.662 1.00 74.13 C ATOM 828 C THR A 52 1.736 9.244 -5.976 1.00 41.51 C ATOM 829 O THR A 52 2.699 9.298 -6.741 1.00 51.01 O ATOM 830 CB THR A 52 0.922 11.313 -4.842 1.00 62.03 C ATOM 831 OG1 THR A 52 1.151 12.192 -3.736 1.00 4.03 O ATOM 832 CG2 THR A 52 -0.564 11.008 -4.955 1.00 52.41 C ATOM 0 H THR A 52 3.800 10.226 -4.952 1.00 63.43 H new ATOM 0 HA THR A 52 1.268 9.410 -3.886 1.00 74.13 H new ATOM 0 HB THR A 52 1.249 11.796 -5.763 1.00 62.03 H new ATOM 0 HG1 THR A 52 1.330 11.664 -2.930 1.00 4.03 H new ATOM 0 HG21 THR A 52 -1.118 11.938 -5.081 1.00 52.41 H new ATOM 0 HG22 THR A 52 -0.738 10.362 -5.815 1.00 52.41 H new ATOM 0 HG23 THR A 52 -0.902 10.505 -4.049 1.00 52.41 H new ATOM 840 N THR A 53 0.648 8.524 -6.234 1.00 42.43 N ATOM 841 CA THR A 53 0.522 7.740 -7.456 1.00 63.22 C ATOM 842 C THR A 53 -0.791 8.038 -8.169 1.00 43.52 C ATOM 843 O THR A 53 -1.862 7.639 -7.710 1.00 63.11 O ATOM 844 CB THR A 53 0.604 6.229 -7.165 1.00 50.13 C ATOM 845 OG1 THR A 53 -0.543 5.813 -6.415 1.00 23.30 O ATOM 846 CG2 THR A 53 1.870 5.895 -6.392 1.00 75.45 C ATOM 0 H THR A 53 -0.159 8.468 -5.612 1.00 42.43 H new ATOM 0 HA THR A 53 1.354 8.025 -8.100 1.00 63.22 H new ATOM 0 HB THR A 53 0.628 5.698 -8.117 1.00 50.13 H new ATOM 0 HG1 THR A 53 -1.229 6.512 -6.451 1.00 23.30 H new ATOM 0 HG21 THR A 53 1.906 4.823 -6.198 1.00 75.45 H new ATOM 0 HG22 THR A 53 2.742 6.187 -6.978 1.00 75.45 H new ATOM 0 HG23 THR A 53 1.871 6.435 -5.445 1.00 75.45 H new ATOM 854 N SER A 54 -0.704 8.742 -9.294 1.00 32.50 N ATOM 855 CA SER A 54 -1.887 9.095 -10.068 1.00 64.13 C ATOM 856 C SER A 54 -1.509 9.945 -11.279 1.00 1.33 C ATOM 857 O SER A 54 -0.523 10.681 -11.270 1.00 24.34 O ATOM 858 CB SER A 54 -2.887 9.852 -9.193 1.00 4.52 C ATOM 859 OG SER A 54 -2.250 10.420 -8.062 1.00 75.14 O ATOM 0 H SER A 54 0.174 9.079 -9.689 1.00 32.50 H new ATOM 0 HA SER A 54 -2.349 8.173 -10.421 1.00 64.13 H new ATOM 0 HB2 SER A 54 -3.364 10.638 -9.778 1.00 4.52 H new ATOM 0 HB3 SER A 54 -3.676 9.174 -8.867 1.00 4.52 H new ATOM 0 HG SER A 54 -2.911 10.899 -7.520 1.00 75.14 H new ATOM 865 N PRO A 55 -2.313 9.840 -12.347 1.00 51.41 N ATOM 866 CA PRO A 55 -2.085 10.590 -13.587 1.00 24.24 C ATOM 867 C PRO A 55 -2.343 12.083 -13.415 1.00 45.42 C ATOM 868 O PRO A 55 -3.137 12.509 -12.576 1.00 12.23 O ATOM 869 CB PRO A 55 -3.096 9.980 -14.561 1.00 21.12 C ATOM 870 CG PRO A 55 -4.179 9.438 -13.693 1.00 51.44 C ATOM 871 CD PRO A 55 -3.507 8.982 -12.428 1.00 53.41 C ATOM 0 HA PRO A 55 -1.051 10.517 -13.925 1.00 24.24 H new ATOM 0 HB2 PRO A 55 -3.481 10.729 -15.253 1.00 21.12 H new ATOM 0 HB3 PRO A 55 -2.641 9.194 -15.163 1.00 21.12 H new ATOM 0 HG2 PRO A 55 -4.929 10.200 -13.483 1.00 51.44 H new ATOM 0 HG3 PRO A 55 -4.693 8.611 -14.182 1.00 51.44 H new ATOM 0 HD2 PRO A 55 -4.154 9.111 -11.560 1.00 53.41 H new ATOM 0 HD3 PRO A 55 -3.241 7.926 -12.473 1.00 53.41 H new ATOM 879 N PRO A 56 -1.659 12.900 -14.230 1.00 32.33 N ATOM 880 CA PRO A 56 -1.799 14.358 -14.188 1.00 40.32 C ATOM 881 C PRO A 56 -3.157 14.825 -14.701 1.00 20.12 C ATOM 882 O PRO A 56 -3.632 14.364 -15.740 1.00 23.53 O ATOM 883 CB PRO A 56 -0.681 14.848 -15.112 1.00 51.41 C ATOM 884 CG PRO A 56 -0.438 13.713 -16.047 1.00 25.52 C ATOM 885 CD PRO A 56 -0.696 12.463 -15.255 1.00 31.45 C ATOM 0 HA PRO A 56 -1.731 14.745 -13.171 1.00 40.32 H new ATOM 0 HB2 PRO A 56 -0.978 15.748 -15.650 1.00 51.41 H new ATOM 0 HB3 PRO A 56 0.218 15.096 -14.548 1.00 51.41 H new ATOM 0 HG2 PRO A 56 -1.099 13.771 -16.911 1.00 25.52 H new ATOM 0 HG3 PRO A 56 0.584 13.731 -16.426 1.00 25.52 H new ATOM 0 HD2 PRO A 56 -1.106 11.669 -15.879 1.00 31.45 H new ATOM 0 HD3 PRO A 56 0.219 12.075 -14.807 1.00 31.45 H new ATOM 893 N SER A 57 -3.778 15.743 -13.967 1.00 23.11 N ATOM 894 CA SER A 57 -5.084 16.270 -14.347 1.00 23.52 C ATOM 895 C SER A 57 -5.586 17.275 -13.313 1.00 75.43 C ATOM 896 O SER A 57 -5.642 18.475 -13.576 1.00 63.14 O ATOM 897 CB SER A 57 -6.094 15.130 -14.498 1.00 72.51 C ATOM 898 OG SER A 57 -6.448 14.940 -15.856 1.00 44.14 O ATOM 0 H SER A 57 -3.398 16.137 -13.106 1.00 23.11 H new ATOM 0 HA SER A 57 -4.978 16.781 -15.304 1.00 23.52 H new ATOM 0 HB2 SER A 57 -5.671 14.209 -14.097 1.00 72.51 H new ATOM 0 HB3 SER A 57 -6.987 15.351 -13.914 1.00 72.51 H new ATOM 0 HG SER A 57 -5.655 14.673 -16.367 1.00 44.14 H new ATOM 904 N ASP A 58 -5.948 16.773 -12.138 1.00 10.45 N ATOM 905 CA ASP A 58 -6.445 17.625 -11.064 1.00 23.13 C ATOM 906 C ASP A 58 -5.896 17.172 -9.714 1.00 24.44 C ATOM 907 O ASP A 58 -6.130 16.043 -9.285 1.00 32.34 O ATOM 908 CB ASP A 58 -7.974 17.611 -11.037 1.00 41.22 C ATOM 909 CG ASP A 58 -8.564 19.005 -10.956 1.00 43.20 C ATOM 910 OD1 ASP A 58 -8.442 19.640 -9.888 1.00 74.43 O ATOM 911 OD2 ASP A 58 -9.150 19.461 -11.961 1.00 22.24 O ATOM 0 H ASP A 58 -5.907 15.781 -11.905 1.00 10.45 H new ATOM 0 HA ASP A 58 -6.103 18.642 -11.253 1.00 23.13 H new ATOM 0 HB2 ASP A 58 -8.346 17.114 -11.933 1.00 41.22 H new ATOM 0 HB3 ASP A 58 -8.314 17.025 -10.183 1.00 41.22 H new ATOM 916 N ASP A 59 -5.165 18.061 -9.050 1.00 63.12 N ATOM 917 CA ASP A 59 -4.583 17.753 -7.749 1.00 45.24 C ATOM 918 C ASP A 59 -5.275 18.543 -6.643 1.00 4.30 C ATOM 919 O ASP A 59 -4.801 19.591 -6.204 1.00 21.22 O ATOM 920 CB ASP A 59 -3.085 18.061 -7.751 1.00 31.22 C ATOM 921 CG ASP A 59 -2.729 19.198 -8.688 1.00 32.34 C ATOM 922 OD1 ASP A 59 -2.575 18.942 -9.901 1.00 63.23 O ATOM 923 OD2 ASP A 59 -2.605 20.344 -8.209 1.00 63.33 O ATOM 0 H ASP A 59 -4.962 19.000 -9.391 1.00 63.12 H new ATOM 0 HA ASP A 59 -4.728 16.690 -7.557 1.00 45.24 H new ATOM 0 HB2 ASP A 59 -2.768 18.315 -6.740 1.00 31.22 H new ATOM 0 HB3 ASP A 59 -2.534 17.167 -8.043 1.00 31.22 H new ATOM 928 N PRO A 60 -6.427 18.032 -6.181 1.00 74.24 N ATOM 929 CA PRO A 60 -7.210 18.675 -5.121 1.00 53.22 C ATOM 930 C PRO A 60 -6.518 18.601 -3.764 1.00 1.43 C ATOM 931 O PRO A 60 -6.907 19.290 -2.821 1.00 72.13 O ATOM 932 CB PRO A 60 -8.511 17.868 -5.104 1.00 70.04 C ATOM 933 CG PRO A 60 -8.137 16.533 -5.649 1.00 21.12 C ATOM 934 CD PRO A 60 -7.052 16.787 -6.658 1.00 44.04 C ATOM 0 HA PRO A 60 -7.355 19.739 -5.308 1.00 53.22 H new ATOM 0 HB2 PRO A 60 -8.912 17.785 -4.094 1.00 70.04 H new ATOM 0 HB3 PRO A 60 -9.279 18.343 -5.714 1.00 70.04 H new ATOM 0 HG2 PRO A 60 -7.786 15.872 -4.856 1.00 21.12 H new ATOM 0 HG3 PRO A 60 -8.995 16.046 -6.113 1.00 21.12 H new ATOM 0 HD2 PRO A 60 -6.336 15.966 -6.693 1.00 44.04 H new ATOM 0 HD3 PRO A 60 -7.457 16.900 -7.664 1.00 44.04 H new ATOM 942 N TYR A 61 -5.494 17.760 -3.672 1.00 51.51 N ATOM 943 CA TYR A 61 -4.750 17.595 -2.429 1.00 41.33 C ATOM 944 C TYR A 61 -3.323 18.114 -2.576 1.00 33.50 C ATOM 945 O TYR A 61 -2.557 18.135 -1.614 1.00 73.52 O ATOM 946 CB TYR A 61 -4.729 16.123 -2.015 1.00 13.14 C ATOM 947 CG TYR A 61 -4.973 15.167 -3.162 1.00 23.21 C ATOM 948 CD1 TYR A 61 -4.033 15.010 -4.173 1.00 4.12 C ATOM 949 CD2 TYR A 61 -6.144 14.421 -3.233 1.00 61.40 C ATOM 950 CE1 TYR A 61 -4.252 14.139 -5.222 1.00 13.51 C ATOM 951 CE2 TYR A 61 -6.370 13.547 -4.278 1.00 35.15 C ATOM 952 CZ TYR A 61 -5.422 13.409 -5.270 1.00 4.52 C ATOM 953 OH TYR A 61 -5.644 12.539 -6.314 1.00 63.32 O ATOM 0 H TYR A 61 -5.160 17.182 -4.443 1.00 51.51 H new ATOM 0 HA TYR A 61 -5.251 18.176 -1.655 1.00 41.33 H new ATOM 0 HB2 TYR A 61 -3.764 15.895 -1.563 1.00 13.14 H new ATOM 0 HB3 TYR A 61 -5.487 15.959 -1.249 1.00 13.14 H new ATOM 0 HD1 TYR A 61 -3.116 15.579 -4.138 1.00 4.12 H new ATOM 0 HD2 TYR A 61 -6.889 14.527 -2.458 1.00 61.40 H new ATOM 0 HE1 TYR A 61 -3.512 14.030 -6.001 1.00 13.51 H new ATOM 0 HE2 TYR A 61 -7.285 12.974 -4.318 1.00 35.15 H new ATOM 0 HH TYR A 61 -6.514 12.103 -6.197 1.00 63.32 H new ATOM 963 N GLY A 62 -2.973 18.533 -3.789 1.00 22.30 N ATOM 964 CA GLY A 62 -1.640 19.046 -4.040 1.00 61.05 C ATOM 965 C GLY A 62 -0.630 17.944 -4.289 1.00 13.34 C ATOM 966 O GLY A 62 0.445 17.929 -3.689 1.00 4.12 O ATOM 0 H GLY A 62 -3.590 18.526 -4.602 1.00 22.30 H new ATOM 0 HA2 GLY A 62 -1.667 19.711 -4.903 1.00 61.05 H new ATOM 0 HA3 GLY A 62 -1.318 19.643 -3.187 1.00 61.05 H new ATOM 970 N SER A 63 -0.977 17.015 -5.175 1.00 1.10 N ATOM 971 CA SER A 63 -0.095 15.900 -5.497 1.00 13.34 C ATOM 972 C SER A 63 0.794 16.238 -6.690 1.00 31.53 C ATOM 973 O SER A 63 1.789 15.559 -6.947 1.00 53.33 O ATOM 974 CB SER A 63 -0.916 14.644 -5.798 1.00 55.44 C ATOM 975 OG SER A 63 -1.601 14.767 -7.033 1.00 72.41 O ATOM 0 H SER A 63 -1.862 17.013 -5.682 1.00 1.10 H new ATOM 0 HA SER A 63 0.542 15.711 -4.633 1.00 13.34 H new ATOM 0 HB2 SER A 63 -0.259 13.775 -5.828 1.00 55.44 H new ATOM 0 HB3 SER A 63 -1.634 14.474 -4.996 1.00 55.44 H new ATOM 0 HG SER A 63 -0.967 14.653 -7.772 1.00 72.41 H new ATOM 981 N TRP A 64 0.429 17.290 -7.413 1.00 54.01 N ATOM 982 CA TRP A 64 1.193 17.718 -8.579 1.00 73.31 C ATOM 983 C TRP A 64 1.335 19.236 -8.608 1.00 52.04 C ATOM 984 O TRP A 64 0.556 19.953 -7.982 1.00 43.21 O ATOM 985 CB TRP A 64 0.520 17.232 -9.863 1.00 3.44 C ATOM 986 CG TRP A 64 0.809 15.796 -10.178 1.00 12.14 C ATOM 987 CD1 TRP A 64 -0.004 14.724 -9.938 1.00 75.32 C ATOM 988 CD2 TRP A 64 1.993 15.274 -10.790 1.00 60.34 C ATOM 989 NE1 TRP A 64 0.606 13.569 -10.363 1.00 15.55 N ATOM 990 CE2 TRP A 64 1.831 13.878 -10.891 1.00 64.35 C ATOM 991 CE3 TRP A 64 3.175 15.851 -11.265 1.00 30.34 C ATOM 992 CZ2 TRP A 64 2.807 13.054 -11.445 1.00 53.21 C ATOM 993 CZ3 TRP A 64 4.142 15.031 -11.813 1.00 55.40 C ATOM 994 CH2 TRP A 64 3.953 13.645 -11.902 1.00 22.41 C ATOM 0 H TRP A 64 -0.391 17.862 -7.213 1.00 54.01 H new ATOM 0 HA TRP A 64 2.188 17.279 -8.511 1.00 73.31 H new ATOM 0 HB2 TRP A 64 -0.558 17.367 -9.773 1.00 3.44 H new ATOM 0 HB3 TRP A 64 0.851 17.853 -10.696 1.00 3.44 H new ATOM 0 HD1 TRP A 64 -0.981 14.777 -9.482 1.00 75.32 H new ATOM 0 HE1 TRP A 64 0.210 12.631 -10.296 1.00 15.55 H new ATOM 0 HE3 TRP A 64 3.329 16.918 -11.204 1.00 30.34 H new ATOM 0 HZ2 TRP A 64 2.664 11.986 -11.512 1.00 53.21 H new ATOM 0 HZ3 TRP A 64 5.060 15.466 -12.180 1.00 55.40 H new ATOM 0 HH2 TRP A 64 4.727 13.032 -12.340 1.00 22.41 H new ATOM 1005 N GLU A 65 2.335 19.718 -9.340 1.00 63.11 N ATOM 1006 CA GLU A 65 2.579 21.152 -9.449 1.00 52.50 C ATOM 1007 C GLU A 65 3.113 21.510 -10.833 1.00 14.21 C ATOM 1008 O GLU A 65 4.198 21.076 -11.224 1.00 24.35 O ATOM 1009 CB GLU A 65 3.568 21.607 -8.375 1.00 60.11 C ATOM 1010 CG GLU A 65 3.474 23.089 -8.050 1.00 21.05 C ATOM 1011 CD GLU A 65 4.622 23.570 -7.183 1.00 14.24 C ATOM 1012 OE1 GLU A 65 5.532 22.762 -6.901 1.00 12.32 O ATOM 1013 OE2 GLU A 65 4.610 24.754 -6.787 1.00 31.11 O ATOM 0 H GLU A 65 2.988 19.137 -9.866 1.00 63.11 H new ATOM 0 HA GLU A 65 1.630 21.668 -9.300 1.00 52.50 H new ATOM 0 HB2 GLU A 65 3.394 21.032 -7.465 1.00 60.11 H new ATOM 0 HB3 GLU A 65 4.581 21.380 -8.706 1.00 60.11 H new ATOM 0 HG2 GLU A 65 3.460 23.661 -8.978 1.00 21.05 H new ATOM 0 HG3 GLU A 65 2.531 23.286 -7.540 1.00 21.05 H new ATOM 1020 N TYR A 66 2.343 22.301 -11.572 1.00 64.11 N ATOM 1021 CA TYR A 66 2.737 22.715 -12.913 1.00 53.53 C ATOM 1022 C TYR A 66 3.885 23.719 -12.860 1.00 0.21 C ATOM 1023 O TYR A 66 3.715 24.848 -12.400 1.00 65.54 O ATOM 1024 CB TYR A 66 1.545 23.324 -13.652 1.00 43.55 C ATOM 1025 CG TYR A 66 1.932 24.098 -14.892 1.00 61.15 C ATOM 1026 CD1 TYR A 66 2.245 25.450 -14.823 1.00 3.43 C ATOM 1027 CD2 TYR A 66 1.984 23.477 -16.134 1.00 70.32 C ATOM 1028 CE1 TYR A 66 2.599 26.160 -15.954 1.00 25.14 C ATOM 1029 CE2 TYR A 66 2.338 24.179 -17.270 1.00 22.41 C ATOM 1030 CZ TYR A 66 2.644 25.520 -17.174 1.00 42.15 C ATOM 1031 OH TYR A 66 2.996 26.224 -18.303 1.00 70.14 O ATOM 0 H TYR A 66 1.442 22.668 -11.265 1.00 64.11 H new ATOM 0 HA TYR A 66 3.078 21.831 -13.452 1.00 53.53 H new ATOM 0 HB2 TYR A 66 0.856 22.527 -13.932 1.00 43.55 H new ATOM 0 HB3 TYR A 66 1.008 23.986 -12.973 1.00 43.55 H new ATOM 0 HD1 TYR A 66 2.211 25.955 -13.869 1.00 3.43 H new ATOM 0 HD2 TYR A 66 1.743 22.427 -16.213 1.00 70.32 H new ATOM 0 HE1 TYR A 66 2.839 27.211 -15.883 1.00 25.14 H new ATOM 0 HE2 TYR A 66 2.375 23.680 -18.227 1.00 22.41 H new ATOM 0 HH TYR A 66 2.980 25.626 -19.079 1.00 70.14 H new ATOM 1041 N LEU A 67 5.052 23.299 -13.333 1.00 74.04 N ATOM 1042 CA LEU A 67 6.229 24.160 -13.342 1.00 21.32 C ATOM 1043 C LEU A 67 6.427 24.799 -14.712 1.00 44.20 C ATOM 1044 O LEU A 67 6.910 25.926 -14.818 1.00 10.01 O ATOM 1045 CB LEU A 67 7.474 23.359 -12.955 1.00 14.33 C ATOM 1046 CG LEU A 67 7.288 22.321 -11.848 1.00 1.20 C ATOM 1047 CD1 LEU A 67 8.580 21.556 -11.611 1.00 33.22 C ATOM 1048 CD2 LEU A 67 6.817 22.989 -10.564 1.00 40.25 C ATOM 0 H LEU A 67 5.209 22.367 -13.716 1.00 74.04 H new ATOM 0 HA LEU A 67 6.073 24.954 -12.611 1.00 21.32 H new ATOM 0 HB2 LEU A 67 7.844 22.849 -13.845 1.00 14.33 H new ATOM 0 HB3 LEU A 67 8.249 24.059 -12.643 1.00 14.33 H new ATOM 0 HG LEU A 67 6.524 21.612 -12.166 1.00 1.20 H new ATOM 0 HD11 LEU A 67 8.428 20.822 -10.820 1.00 33.22 H new ATOM 0 HD12 LEU A 67 8.874 21.046 -12.528 1.00 33.22 H new ATOM 0 HD13 LEU A 67 9.365 22.251 -11.315 1.00 33.22 H new ATOM 0 HD21 LEU A 67 6.690 22.235 -9.787 1.00 40.25 H new ATOM 0 HD22 LEU A 67 7.558 23.721 -10.242 1.00 40.25 H new ATOM 0 HD23 LEU A 67 5.866 23.490 -10.742 1.00 40.25 H new ATOM 1060 N GLY A 68 6.048 24.073 -15.759 1.00 72.30 N ATOM 1061 CA GLY A 68 6.191 24.587 -17.109 1.00 13.12 C ATOM 1062 C GLY A 68 5.607 23.652 -18.149 1.00 44.11 C ATOM 1063 O GLY A 68 4.807 22.775 -17.825 1.00 62.20 O ATOM 0 H GLY A 68 5.645 23.138 -15.697 1.00 72.30 H new ATOM 0 HA2 GLY A 68 5.699 25.557 -17.179 1.00 13.12 H new ATOM 0 HA3 GLY A 68 7.247 24.749 -17.323 1.00 13.12 H new ATOM 1067 N GLU A 69 6.006 23.841 -19.404 1.00 24.32 N ATOM 1068 CA GLU A 69 5.513 23.009 -20.495 1.00 12.23 C ATOM 1069 C GLU A 69 6.671 22.450 -21.317 1.00 33.13 C ATOM 1070 O GLU A 69 7.765 23.012 -21.331 1.00 62.15 O ATOM 1071 CB GLU A 69 4.575 23.814 -21.396 1.00 32.12 C ATOM 1072 CG GLU A 69 3.116 23.409 -21.272 1.00 2.20 C ATOM 1073 CD GLU A 69 2.172 24.446 -21.849 1.00 4.05 C ATOM 1074 OE1 GLU A 69 2.334 24.800 -23.035 1.00 44.52 O ATOM 1075 OE2 GLU A 69 1.271 24.902 -21.114 1.00 22.22 O ATOM 0 H GLU A 69 6.668 24.562 -19.689 1.00 24.32 H new ATOM 0 HA GLU A 69 4.961 22.175 -20.062 1.00 12.23 H new ATOM 0 HB2 GLU A 69 4.671 24.872 -21.153 1.00 32.12 H new ATOM 0 HB3 GLU A 69 4.890 23.695 -22.433 1.00 32.12 H new ATOM 0 HG2 GLU A 69 2.962 22.459 -21.783 1.00 2.20 H new ATOM 0 HG3 GLU A 69 2.875 23.249 -20.221 1.00 2.20 H new ATOM 1082 N ALA A 70 6.420 21.337 -22.000 1.00 13.10 N ATOM 1083 CA ALA A 70 7.440 20.701 -22.826 1.00 64.21 C ATOM 1084 C ALA A 70 7.905 21.635 -23.938 1.00 72.32 C ATOM 1085 O ALA A 70 9.075 21.625 -24.319 1.00 53.11 O ATOM 1086 CB ALA A 70 6.909 19.401 -23.412 1.00 65.11 C ATOM 0 H ALA A 70 5.520 20.858 -21.998 1.00 13.10 H new ATOM 0 HA ALA A 70 8.299 20.477 -22.193 1.00 64.21 H new ATOM 0 HB1 ALA A 70 7.681 18.937 -24.026 1.00 65.11 H new ATOM 0 HB2 ALA A 70 6.632 18.724 -22.604 1.00 65.11 H new ATOM 0 HB3 ALA A 70 6.033 19.610 -24.026 1.00 65.11 H new