USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 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 52 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 63 SER OG : rot -71:sc= -2.95! USER MOD Single : A 27 TYR OH : rot 180:sc= -0.728 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 132:sc= 1.9 USER MOD Single : A 34 ASN : amide:sc= -2.58 K(o=-2.6,f=-4.4!) USER MOD Single : A 35 GLN : amide:sc= -0.0215 X(o=-0.021,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= -1.02 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 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= -0.173 USER MOD Single : A 57 SER OG : rot 180:sc= -0.0522 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 4.585 11.243 -19.009 1.00 61.01 N ATOM 409 CA TYR A 27 4.181 10.584 -17.772 1.00 22.10 C ATOM 410 C TYR A 27 4.027 9.081 -17.981 1.00 53.24 C ATOM 411 O TYR A 27 3.373 8.638 -18.925 1.00 43.31 O ATOM 412 CB TYR A 27 2.868 11.176 -17.259 1.00 63.02 C ATOM 413 CG TYR A 27 1.745 10.168 -17.165 1.00 3.30 C ATOM 414 CD1 TYR A 27 1.628 9.330 -16.063 1.00 54.34 C ATOM 415 CD2 TYR A 27 0.801 10.054 -18.179 1.00 72.32 C ATOM 416 CE1 TYR A 27 0.604 8.407 -15.974 1.00 11.02 C ATOM 417 CE2 TYR A 27 -0.227 9.135 -18.097 1.00 13.15 C ATOM 418 CZ TYR A 27 -0.321 8.313 -16.992 1.00 50.03 C ATOM 419 OH TYR A 27 -1.343 7.395 -16.908 1.00 65.42 O ATOM 0 HA TYR A 27 4.961 10.751 -17.030 1.00 22.10 H new ATOM 0 HB2 TYR A 27 3.036 11.613 -16.275 1.00 63.02 H new ATOM 0 HB3 TYR A 27 2.562 11.987 -17.920 1.00 63.02 H new ATOM 0 HD1 TYR A 27 2.350 9.401 -15.263 1.00 54.34 H new ATOM 0 HD2 TYR A 27 0.873 10.695 -19.045 1.00 72.32 H new ATOM 0 HE1 TYR A 27 0.528 7.762 -15.111 1.00 11.02 H new ATOM 0 HE2 TYR A 27 -0.953 9.060 -18.893 1.00 13.15 H new ATOM 0 HH TYR A 27 -1.907 7.459 -17.707 1.00 65.42 H new ATOM 429 N GLU A 28 4.635 8.301 -17.093 1.00 12.43 N ATOM 430 CA GLU A 28 4.565 6.847 -17.179 1.00 53.44 C ATOM 431 C GLU A 28 3.835 6.263 -15.972 1.00 41.25 C ATOM 432 O GLU A 28 4.355 6.234 -14.856 1.00 12.32 O ATOM 433 CB GLU A 28 5.972 6.251 -17.275 1.00 50.44 C ATOM 434 CG GLU A 28 6.297 5.675 -18.642 1.00 52.44 C ATOM 435 CD GLU A 28 5.844 4.235 -18.792 1.00 44.00 C ATOM 436 OE1 GLU A 28 4.676 3.945 -18.460 1.00 42.31 O ATOM 437 OE2 GLU A 28 6.657 3.400 -19.240 1.00 43.51 O ATOM 0 H GLU A 28 5.181 8.651 -16.306 1.00 12.43 H new ATOM 0 HA GLU A 28 4.006 6.589 -18.079 1.00 53.44 H new ATOM 0 HB2 GLU A 28 6.702 7.023 -17.033 1.00 50.44 H new ATOM 0 HB3 GLU A 28 6.077 5.467 -16.525 1.00 50.44 H new ATOM 0 HG2 GLU A 28 5.821 6.284 -19.411 1.00 52.44 H new ATOM 0 HG3 GLU A 28 7.372 5.733 -18.810 1.00 52.44 H new ATOM 444 N PRO A 29 2.601 5.790 -16.200 1.00 75.34 N ATOM 445 CA PRO A 29 1.773 5.200 -15.145 1.00 31.11 C ATOM 446 C PRO A 29 2.309 3.853 -14.673 1.00 34.32 C ATOM 447 O PRO A 29 2.568 2.959 -15.478 1.00 42.10 O ATOM 448 CB PRO A 29 0.410 5.026 -15.819 1.00 34.11 C ATOM 449 CG PRO A 29 0.717 4.922 -17.273 1.00 24.21 C ATOM 450 CD PRO A 29 1.919 5.794 -17.505 1.00 74.51 C ATOM 0 HA PRO A 29 1.746 5.824 -14.252 1.00 31.11 H new ATOM 0 HB2 PRO A 29 -0.099 4.133 -15.457 1.00 34.11 H new ATOM 0 HB3 PRO A 29 -0.245 5.872 -15.612 1.00 34.11 H new ATOM 0 HG2 PRO A 29 0.923 3.890 -17.556 1.00 24.21 H new ATOM 0 HG3 PRO A 29 -0.129 5.254 -17.875 1.00 24.21 H new ATOM 0 HD2 PRO A 29 2.558 5.396 -18.293 1.00 74.51 H new ATOM 0 HD3 PRO A 29 1.632 6.802 -17.805 1.00 74.51 H new ATOM 458 N GLY A 30 2.475 3.713 -13.360 1.00 10.22 N ATOM 459 CA GLY A 30 2.979 2.471 -12.804 1.00 44.11 C ATOM 460 C GLY A 30 4.437 2.566 -12.401 1.00 63.11 C ATOM 461 O GLY A 30 5.131 1.554 -12.310 1.00 71.31 O ATOM 0 H GLY A 30 2.269 4.438 -12.672 1.00 10.22 H new ATOM 0 HA2 GLY A 30 2.382 2.197 -11.934 1.00 44.11 H new ATOM 0 HA3 GLY A 30 2.859 1.673 -13.537 1.00 44.11 H new ATOM 465 N LYS A 31 4.905 3.787 -12.161 1.00 4.11 N ATOM 466 CA LYS A 31 6.290 4.012 -11.766 1.00 54.43 C ATOM 467 C LYS A 31 6.375 5.033 -10.637 1.00 4.03 C ATOM 468 O LYS A 31 6.001 6.193 -10.807 1.00 43.22 O ATOM 469 CB LYS A 31 7.111 4.493 -12.965 1.00 23.01 C ATOM 470 CG LYS A 31 8.215 3.530 -13.371 1.00 44.43 C ATOM 471 CD LYS A 31 9.105 4.127 -14.449 1.00 11.53 C ATOM 472 CE LYS A 31 8.825 3.505 -15.809 1.00 71.32 C ATOM 473 NZ LYS A 31 9.655 4.120 -16.881 1.00 65.54 N ATOM 0 H LYS A 31 4.344 4.636 -12.233 1.00 4.11 H new ATOM 0 HA LYS A 31 6.698 3.067 -11.408 1.00 54.43 H new ATOM 0 HB2 LYS A 31 6.444 4.647 -13.813 1.00 23.01 H new ATOM 0 HB3 LYS A 31 7.553 5.461 -12.728 1.00 23.01 H new ATOM 0 HG2 LYS A 31 8.818 3.277 -12.499 1.00 44.43 H new ATOM 0 HG3 LYS A 31 7.774 2.602 -13.734 1.00 44.43 H new ATOM 0 HD2 LYS A 31 8.944 5.204 -14.500 1.00 11.53 H new ATOM 0 HD3 LYS A 31 10.151 3.973 -14.185 1.00 11.53 H new ATOM 0 HE2 LYS A 31 9.022 2.434 -15.766 1.00 71.32 H new ATOM 0 HE3 LYS A 31 7.769 3.625 -16.053 1.00 71.32 H new ATOM 0 HZ1 LYS A 31 9.435 3.669 -17.792 1.00 65.54 H new ATOM 0 HZ2 LYS A 31 9.448 5.138 -16.939 1.00 65.54 H new ATOM 0 HZ3 LYS A 31 10.662 3.983 -16.662 1.00 65.54 H new ATOM 487 N GLU A 32 6.869 4.593 -9.483 1.00 23.01 N ATOM 488 CA GLU A 32 7.002 5.470 -8.326 1.00 64.12 C ATOM 489 C GLU A 32 7.669 6.787 -8.715 1.00 70.42 C ATOM 490 O GLU A 32 8.697 6.798 -9.393 1.00 52.34 O ATOM 491 CB GLU A 32 7.813 4.781 -7.227 1.00 5.20 C ATOM 492 CG GLU A 32 6.970 4.311 -6.053 1.00 45.31 C ATOM 493 CD GLU A 32 6.925 2.800 -5.934 1.00 42.00 C ATOM 494 OE1 GLU A 32 6.497 2.142 -6.905 1.00 2.54 O ATOM 495 OE2 GLU A 32 7.318 2.277 -4.870 1.00 55.33 O ATOM 0 H GLU A 32 7.183 3.635 -9.325 1.00 23.01 H new ATOM 0 HA GLU A 32 6.002 5.686 -7.949 1.00 64.12 H new ATOM 0 HB2 GLU A 32 8.335 3.925 -7.655 1.00 5.20 H new ATOM 0 HB3 GLU A 32 8.575 5.470 -6.863 1.00 5.20 H new ATOM 0 HG2 GLU A 32 7.371 4.732 -5.131 1.00 45.31 H new ATOM 0 HG3 GLU A 32 5.955 4.693 -6.163 1.00 45.31 H new ATOM 502 N TYR A 33 7.077 7.894 -8.282 1.00 13.52 N ATOM 503 CA TYR A 33 7.611 9.216 -8.587 1.00 1.40 C ATOM 504 C TYR A 33 7.956 9.973 -7.307 1.00 15.11 C ATOM 505 O TYR A 33 7.071 10.420 -6.581 1.00 63.34 O ATOM 506 CB TYR A 33 6.602 10.018 -9.411 1.00 71.44 C ATOM 507 CG TYR A 33 6.456 9.527 -10.834 1.00 24.33 C ATOM 508 CD1 TYR A 33 7.498 9.653 -11.743 1.00 51.14 C ATOM 509 CD2 TYR A 33 5.275 8.937 -11.266 1.00 11.44 C ATOM 510 CE1 TYR A 33 7.367 9.206 -13.044 1.00 44.10 C ATOM 511 CE2 TYR A 33 5.136 8.486 -12.564 1.00 42.25 C ATOM 512 CZ TYR A 33 6.185 8.623 -13.450 1.00 22.02 C ATOM 513 OH TYR A 33 6.051 8.176 -14.744 1.00 73.43 O ATOM 0 H TYR A 33 6.227 7.902 -7.718 1.00 13.52 H new ATOM 0 HA TYR A 33 8.524 9.087 -9.168 1.00 1.40 H new ATOM 0 HB2 TYR A 33 5.630 9.977 -8.920 1.00 71.44 H new ATOM 0 HB3 TYR A 33 6.908 11.064 -9.426 1.00 71.44 H new ATOM 0 HD1 TYR A 33 8.426 10.108 -11.428 1.00 51.14 H new ATOM 0 HD2 TYR A 33 4.452 8.829 -10.575 1.00 11.44 H new ATOM 0 HE1 TYR A 33 8.186 9.313 -13.739 1.00 44.10 H new ATOM 0 HE2 TYR A 33 4.211 8.029 -12.884 1.00 42.25 H new ATOM 0 HH TYR A 33 5.677 7.270 -14.740 1.00 73.43 H new ATOM 523 N ASN A 34 9.251 10.110 -7.040 1.00 42.10 N ATOM 524 CA ASN A 34 9.715 10.811 -5.850 1.00 64.34 C ATOM 525 C ASN A 34 9.622 12.323 -6.038 1.00 10.03 C ATOM 526 O ASN A 34 9.490 12.811 -7.160 1.00 12.32 O ATOM 527 CB ASN A 34 11.158 10.415 -5.527 1.00 53.52 C ATOM 528 CG ASN A 34 11.259 9.009 -4.969 1.00 34.12 C ATOM 529 OD1 ASN A 34 11.648 8.812 -3.819 1.00 64.52 O ATOM 530 ND2 ASN A 34 10.908 8.021 -5.785 1.00 42.10 N ATOM 0 H ASN A 34 9.997 9.745 -7.632 1.00 42.10 H new ATOM 0 HA ASN A 34 9.072 10.525 -5.018 1.00 64.34 H new ATOM 0 HB2 ASN A 34 11.763 10.489 -6.430 1.00 53.52 H new ATOM 0 HB3 ASN A 34 11.573 11.120 -4.807 1.00 53.52 H new ATOM 0 HD21 ASN A 34 10.956 7.054 -5.465 1.00 42.10 H new ATOM 0 HD22 ASN A 34 10.591 8.230 -6.732 1.00 42.10 H new ATOM 537 N GLN A 35 9.693 13.057 -4.932 1.00 11.40 N ATOM 538 CA GLN A 35 9.616 14.512 -4.975 1.00 44.45 C ATOM 539 C GLN A 35 10.650 15.083 -5.940 1.00 51.35 C ATOM 540 O GLN A 35 11.803 14.655 -5.955 1.00 70.34 O ATOM 541 CB GLN A 35 9.828 15.098 -3.578 1.00 73.14 C ATOM 542 CG GLN A 35 11.285 15.123 -3.143 1.00 55.41 C ATOM 543 CD GLN A 35 11.469 15.696 -1.753 1.00 24.15 C ATOM 544 OE1 GLN A 35 12.199 16.670 -1.562 1.00 34.13 O ATOM 545 NE2 GLN A 35 10.805 15.096 -0.771 1.00 54.10 N ATOM 0 H GLN A 35 9.804 12.668 -3.996 1.00 11.40 H new ATOM 0 HA GLN A 35 8.623 14.787 -5.329 1.00 44.45 H new ATOM 0 HB2 GLN A 35 9.433 16.114 -3.555 1.00 73.14 H new ATOM 0 HB3 GLN A 35 9.252 14.516 -2.858 1.00 73.14 H new ATOM 0 HG2 GLN A 35 11.686 14.110 -3.170 1.00 55.41 H new ATOM 0 HG3 GLN A 35 11.863 15.713 -3.854 1.00 55.41 H new ATOM 0 HE21 GLN A 35 10.211 14.292 -0.974 1.00 54.10 H new ATOM 0 HE22 GLN A 35 10.889 15.439 0.186 1.00 54.10 H new ATOM 554 N GLY A 36 10.228 16.052 -6.747 1.00 43.45 N ATOM 555 CA GLY A 36 11.130 16.666 -7.706 1.00 1.44 C ATOM 556 C GLY A 36 11.002 16.062 -9.090 1.00 62.04 C ATOM 557 O GLY A 36 11.327 16.706 -10.088 1.00 4.21 O ATOM 0 H GLY A 36 9.278 16.423 -6.754 1.00 43.45 H new ATOM 0 HA2 GLY A 36 10.926 17.735 -7.759 1.00 1.44 H new ATOM 0 HA3 GLY A 36 12.157 16.554 -7.358 1.00 1.44 H new ATOM 561 N ASP A 37 10.530 14.822 -9.152 1.00 3.53 N ATOM 562 CA ASP A 37 10.360 14.131 -10.426 1.00 20.41 C ATOM 563 C ASP A 37 9.514 14.961 -11.386 1.00 65.52 C ATOM 564 O ASP A 37 8.454 15.468 -11.016 1.00 63.43 O ATOM 565 CB ASP A 37 9.712 12.764 -10.205 1.00 2.42 C ATOM 566 CG ASP A 37 10.719 11.700 -9.818 1.00 74.02 C ATOM 567 OD1 ASP A 37 11.309 11.812 -8.723 1.00 31.13 O ATOM 568 OD2 ASP A 37 10.919 10.755 -10.609 1.00 0.23 O ATOM 0 H ASP A 37 10.258 14.274 -8.336 1.00 3.53 H new ATOM 0 HA ASP A 37 11.346 13.990 -10.870 1.00 20.41 H new ATOM 0 HB2 ASP A 37 8.956 12.846 -9.424 1.00 2.42 H new ATOM 0 HB3 ASP A 37 9.197 12.458 -11.116 1.00 2.42 H new ATOM 573 N ILE A 38 9.990 15.096 -12.619 1.00 1.21 N ATOM 574 CA ILE A 38 9.276 15.865 -13.632 1.00 54.14 C ATOM 575 C ILE A 38 8.992 15.016 -14.867 1.00 72.01 C ATOM 576 O ILE A 38 9.853 14.267 -15.331 1.00 4.22 O ATOM 577 CB ILE A 38 10.072 17.114 -14.054 1.00 40.42 C ATOM 578 CG1 ILE A 38 10.316 18.022 -12.847 1.00 45.21 C ATOM 579 CG2 ILE A 38 9.333 17.867 -15.150 1.00 44.21 C ATOM 580 CD1 ILE A 38 11.775 18.350 -12.622 1.00 4.14 C ATOM 0 H ILE A 38 10.866 14.684 -12.941 1.00 1.21 H new ATOM 0 HA ILE A 38 8.333 16.179 -13.185 1.00 54.14 H new ATOM 0 HB ILE A 38 11.038 16.796 -14.446 1.00 40.42 H new ATOM 0 HG12 ILE A 38 9.760 18.950 -12.983 1.00 45.21 H new ATOM 0 HG13 ILE A 38 9.919 17.540 -11.954 1.00 45.21 H new ATOM 0 HG21 ILE A 38 9.908 18.747 -15.438 1.00 44.21 H new ATOM 0 HG22 ILE A 38 9.206 17.217 -16.016 1.00 44.21 H new ATOM 0 HG23 ILE A 38 8.355 18.177 -14.783 1.00 44.21 H new ATOM 0 HD11 ILE A 38 11.872 18.997 -11.750 1.00 4.14 H new ATOM 0 HD12 ILE A 38 12.333 17.429 -12.454 1.00 4.14 H new ATOM 0 HD13 ILE A 38 12.173 18.861 -13.499 1.00 4.14 H new ATOM 592 N VAL A 39 7.779 15.139 -15.396 1.00 3.11 N ATOM 593 CA VAL A 39 7.380 14.386 -16.579 1.00 74.23 C ATOM 594 C VAL A 39 6.463 15.211 -17.473 1.00 45.10 C ATOM 595 O VAL A 39 5.727 16.074 -16.995 1.00 1.54 O ATOM 596 CB VAL A 39 6.665 13.077 -16.196 1.00 74.20 C ATOM 597 CG1 VAL A 39 7.527 12.253 -15.251 1.00 60.23 C ATOM 598 CG2 VAL A 39 5.309 13.373 -15.573 1.00 73.44 C ATOM 0 H VAL A 39 7.055 15.754 -15.024 1.00 3.11 H new ATOM 0 HA VAL A 39 8.293 14.146 -17.124 1.00 74.23 H new ATOM 0 HB VAL A 39 6.503 12.494 -17.103 1.00 74.20 H new ATOM 0 HG11 VAL A 39 7.005 11.332 -14.992 1.00 60.23 H new ATOM 0 HG12 VAL A 39 8.471 12.010 -15.738 1.00 60.23 H new ATOM 0 HG13 VAL A 39 7.723 12.826 -14.345 1.00 60.23 H new ATOM 0 HG21 VAL A 39 4.818 12.437 -15.309 1.00 73.44 H new ATOM 0 HG22 VAL A 39 5.445 13.977 -14.676 1.00 73.44 H new ATOM 0 HG23 VAL A 39 4.691 13.917 -16.287 1.00 73.44 H new ATOM 608 N GLU A 40 6.511 14.940 -18.774 1.00 71.10 N ATOM 609 CA GLU A 40 5.683 15.658 -19.735 1.00 4.30 C ATOM 610 C GLU A 40 4.299 15.024 -19.843 1.00 20.31 C ATOM 611 O GLU A 40 4.137 13.823 -19.626 1.00 33.15 O ATOM 612 CB GLU A 40 6.357 15.677 -21.109 1.00 24.31 C ATOM 613 CG GLU A 40 5.547 16.399 -22.174 1.00 31.32 C ATOM 614 CD GLU A 40 6.230 16.394 -23.527 1.00 14.40 C ATOM 615 OE1 GLU A 40 7.426 16.748 -23.591 1.00 54.52 O ATOM 616 OE2 GLU A 40 5.568 16.035 -24.523 1.00 43.43 O ATOM 0 H GLU A 40 7.115 14.228 -19.186 1.00 71.10 H new ATOM 0 HA GLU A 40 5.567 16.682 -19.381 1.00 4.30 H new ATOM 0 HB2 GLU A 40 7.332 16.155 -21.019 1.00 24.31 H new ATOM 0 HB3 GLU A 40 6.534 14.651 -21.432 1.00 24.31 H new ATOM 0 HG2 GLU A 40 4.568 15.927 -22.263 1.00 31.32 H new ATOM 0 HG3 GLU A 40 5.377 17.429 -21.860 1.00 31.32 H new ATOM 623 N TYR A 41 3.306 15.839 -20.179 1.00 75.11 N ATOM 624 CA TYR A 41 1.936 15.359 -20.314 1.00 30.25 C ATOM 625 C TYR A 41 1.167 16.186 -21.339 1.00 45.41 C ATOM 626 O TYR A 41 0.858 17.354 -21.105 1.00 25.42 O ATOM 627 CB TYR A 41 1.221 15.409 -18.962 1.00 13.05 C ATOM 628 CG TYR A 41 -0.075 14.630 -18.933 1.00 72.54 C ATOM 629 CD1 TYR A 41 -0.076 13.243 -19.002 1.00 35.55 C ATOM 630 CD2 TYR A 41 -1.298 15.282 -18.839 1.00 54.43 C ATOM 631 CE1 TYR A 41 -1.257 12.527 -18.976 1.00 11.10 C ATOM 632 CE2 TYR A 41 -2.484 14.574 -18.813 1.00 24.31 C ATOM 633 CZ TYR A 41 -2.459 13.198 -18.881 1.00 15.25 C ATOM 634 OH TYR A 41 -3.638 12.489 -18.856 1.00 2.32 O ATOM 0 H TYR A 41 3.424 16.835 -20.363 1.00 75.11 H new ATOM 0 HA TYR A 41 1.972 14.326 -20.661 1.00 30.25 H new ATOM 0 HB2 TYR A 41 1.888 15.018 -18.193 1.00 13.05 H new ATOM 0 HB3 TYR A 41 1.016 16.449 -18.707 1.00 13.05 H new ATOM 0 HD1 TYR A 41 0.863 12.715 -19.077 1.00 35.55 H new ATOM 0 HD2 TYR A 41 -1.322 16.360 -18.785 1.00 54.43 H new ATOM 0 HE1 TYR A 41 -1.240 11.448 -19.030 1.00 11.10 H new ATOM 0 HE2 TYR A 41 -3.426 15.097 -18.740 1.00 24.31 H new ATOM 0 HH TYR A 41 -4.392 13.111 -18.785 1.00 2.32 H new ATOM 644 N ASN A 42 0.860 15.571 -22.476 1.00 71.03 N ATOM 645 CA ASN A 42 0.127 16.250 -23.538 1.00 2.20 C ATOM 646 C ASN A 42 0.820 17.550 -23.934 1.00 22.10 C ATOM 647 O ASN A 42 0.181 18.485 -24.413 1.00 63.43 O ATOM 648 CB ASN A 42 -1.308 16.539 -23.092 1.00 63.42 C ATOM 649 CG ASN A 42 -2.333 16.118 -24.128 1.00 71.53 C ATOM 650 OD1 ASN A 42 -2.336 16.620 -25.252 1.00 12.11 O ATOM 651 ND2 ASN A 42 -3.207 15.193 -23.752 1.00 3.34 N ATOM 0 H ASN A 42 1.107 14.604 -22.686 1.00 71.03 H new ATOM 0 HA ASN A 42 0.105 15.592 -24.407 1.00 2.20 H new ATOM 0 HB2 ASN A 42 -1.506 16.017 -22.156 1.00 63.42 H new ATOM 0 HB3 ASN A 42 -1.415 17.605 -22.891 1.00 63.42 H new ATOM 0 HD21 ASN A 42 -3.920 14.869 -24.406 1.00 3.34 H new ATOM 0 HD22 ASN A 42 -3.166 14.806 -22.809 1.00 3.34 H new ATOM 658 N GLY A 43 2.133 17.600 -23.729 1.00 61.02 N ATOM 659 CA GLY A 43 2.892 18.789 -24.070 1.00 52.43 C ATOM 660 C GLY A 43 3.032 19.743 -22.901 1.00 31.45 C ATOM 661 O GLY A 43 3.321 20.925 -23.084 1.00 1.41 O ATOM 0 H GLY A 43 2.684 16.839 -23.333 1.00 61.02 H new ATOM 0 HA2 GLY A 43 3.883 18.496 -24.417 1.00 52.43 H new ATOM 0 HA3 GLY A 43 2.404 19.303 -24.898 1.00 52.43 H new ATOM 665 N LYS A 44 2.826 19.229 -21.693 1.00 20.34 N ATOM 666 CA LYS A 44 2.931 20.042 -20.487 1.00 2.14 C ATOM 667 C LYS A 44 4.127 19.614 -19.643 1.00 54.02 C ATOM 668 O LYS A 44 4.875 18.711 -20.021 1.00 53.40 O ATOM 669 CB LYS A 44 1.646 19.934 -19.661 1.00 35.33 C ATOM 670 CG LYS A 44 0.445 20.593 -20.315 1.00 64.24 C ATOM 671 CD LYS A 44 -0.407 21.333 -19.298 1.00 64.33 C ATOM 672 CE LYS A 44 -0.921 22.652 -19.855 1.00 42.45 C ATOM 673 NZ LYS A 44 -2.329 22.915 -19.447 1.00 43.14 N ATOM 0 H LYS A 44 2.585 18.252 -21.523 1.00 20.34 H new ATOM 0 HA LYS A 44 3.076 21.079 -20.790 1.00 2.14 H new ATOM 0 HB2 LYS A 44 1.423 18.881 -19.488 1.00 35.33 H new ATOM 0 HB3 LYS A 44 1.812 20.389 -18.685 1.00 35.33 H new ATOM 0 HG2 LYS A 44 0.784 21.289 -21.083 1.00 64.24 H new ATOM 0 HG3 LYS A 44 -0.159 19.836 -20.815 1.00 64.24 H new ATOM 0 HD2 LYS A 44 -1.250 20.708 -19.004 1.00 64.33 H new ATOM 0 HD3 LYS A 44 0.179 21.521 -18.398 1.00 64.33 H new ATOM 0 HE2 LYS A 44 -0.284 23.466 -19.508 1.00 42.45 H new ATOM 0 HE3 LYS A 44 -0.855 22.637 -20.943 1.00 42.45 H new ATOM 0 HZ1 LYS A 44 -2.642 23.823 -19.846 1.00 43.14 H new ATOM 0 HZ2 LYS A 44 -2.941 22.152 -19.800 1.00 43.14 H new ATOM 0 HZ3 LYS A 44 -2.388 22.954 -18.409 1.00 43.14 H new ATOM 687 N LEU A 45 4.304 20.267 -18.500 1.00 43.42 N ATOM 688 CA LEU A 45 5.410 19.953 -17.602 1.00 1.55 C ATOM 689 C LEU A 45 4.969 20.042 -16.144 1.00 12.10 C ATOM 690 O LEU A 45 4.629 21.118 -15.653 1.00 2.24 O ATOM 691 CB LEU A 45 6.581 20.903 -17.852 1.00 63.21 C ATOM 692 CG LEU A 45 7.353 20.689 -19.153 1.00 42.04 C ATOM 693 CD1 LEU A 45 8.468 21.715 -19.288 1.00 22.21 C ATOM 694 CD2 LEU A 45 7.916 19.277 -19.214 1.00 31.41 C ATOM 0 H LEU A 45 3.696 21.018 -18.173 1.00 43.42 H new ATOM 0 HA LEU A 45 5.731 18.931 -17.803 1.00 1.55 H new ATOM 0 HB2 LEU A 45 6.202 21.925 -17.842 1.00 63.21 H new ATOM 0 HB3 LEU A 45 7.279 20.814 -17.020 1.00 63.21 H new ATOM 0 HG LEU A 45 6.663 20.820 -19.987 1.00 42.04 H new ATOM 0 HD11 LEU A 45 9.007 21.547 -20.221 1.00 22.21 H new ATOM 0 HD12 LEU A 45 8.041 22.718 -19.292 1.00 22.21 H new ATOM 0 HD13 LEU A 45 9.156 21.617 -18.449 1.00 22.21 H new ATOM 0 HD21 LEU A 45 8.463 19.143 -20.148 1.00 31.41 H new ATOM 0 HD22 LEU A 45 8.590 19.118 -18.373 1.00 31.41 H new ATOM 0 HD23 LEU A 45 7.099 18.557 -19.166 1.00 31.41 H new ATOM 706 N TYR A 46 4.980 18.905 -15.458 1.00 14.14 N ATOM 707 CA TYR A 46 4.581 18.853 -14.057 1.00 62.31 C ATOM 708 C TYR A 46 5.709 18.302 -13.189 1.00 51.22 C ATOM 709 O TYR A 46 6.578 17.574 -13.669 1.00 20.42 O ATOM 710 CB TYR A 46 3.328 17.992 -13.892 1.00 23.42 C ATOM 711 CG TYR A 46 2.146 18.482 -14.698 1.00 64.42 C ATOM 712 CD1 TYR A 46 1.955 18.067 -16.010 1.00 34.14 C ATOM 713 CD2 TYR A 46 1.222 19.362 -14.148 1.00 42.24 C ATOM 714 CE1 TYR A 46 0.878 18.511 -16.750 1.00 4.20 C ATOM 715 CE2 TYR A 46 0.141 19.811 -14.881 1.00 2.30 C ATOM 716 CZ TYR A 46 -0.027 19.383 -16.181 1.00 41.24 C ATOM 717 OH TYR A 46 -1.102 19.830 -16.915 1.00 13.23 O ATOM 0 H TYR A 46 5.261 18.006 -15.850 1.00 14.14 H new ATOM 0 HA TYR A 46 4.360 19.869 -13.731 1.00 62.31 H new ATOM 0 HB2 TYR A 46 3.559 16.969 -14.187 1.00 23.42 H new ATOM 0 HB3 TYR A 46 3.052 17.965 -12.838 1.00 23.42 H new ATOM 0 HD1 TYR A 46 2.662 17.385 -16.459 1.00 34.14 H new ATOM 0 HD2 TYR A 46 1.351 19.700 -13.131 1.00 42.24 H new ATOM 0 HE1 TYR A 46 0.744 18.178 -17.769 1.00 4.20 H new ATOM 0 HE2 TYR A 46 -0.569 20.494 -14.438 1.00 2.30 H new ATOM 0 HH TYR A 46 -1.643 20.437 -16.367 1.00 13.23 H new ATOM 727 N LYS A 47 5.687 18.653 -11.908 1.00 52.14 N ATOM 728 CA LYS A 47 6.704 18.193 -10.971 1.00 62.50 C ATOM 729 C LYS A 47 6.070 17.720 -9.668 1.00 21.13 C ATOM 730 O LYS A 47 5.366 18.475 -8.998 1.00 42.24 O ATOM 731 CB LYS A 47 7.707 19.313 -10.685 1.00 44.10 C ATOM 732 CG LYS A 47 8.663 18.998 -9.546 1.00 62.13 C ATOM 733 CD LYS A 47 10.033 19.613 -9.783 1.00 25.24 C ATOM 734 CE LYS A 47 10.237 20.861 -8.937 1.00 60.21 C ATOM 735 NZ LYS A 47 11.614 21.407 -9.079 1.00 60.51 N ATOM 0 H LYS A 47 4.975 19.255 -11.495 1.00 52.14 H new ATOM 0 HA LYS A 47 7.227 17.352 -11.426 1.00 62.50 H new ATOM 0 HB2 LYS A 47 8.284 19.512 -11.588 1.00 44.10 H new ATOM 0 HB3 LYS A 47 7.161 20.226 -10.448 1.00 44.10 H new ATOM 0 HG2 LYS A 47 8.251 19.374 -8.609 1.00 62.13 H new ATOM 0 HG3 LYS A 47 8.761 17.918 -9.440 1.00 62.13 H new ATOM 0 HD2 LYS A 47 10.807 18.882 -9.548 1.00 25.24 H new ATOM 0 HD3 LYS A 47 10.142 19.865 -10.838 1.00 25.24 H new ATOM 0 HE2 LYS A 47 9.513 21.621 -9.230 1.00 60.21 H new ATOM 0 HE3 LYS A 47 10.046 20.625 -7.890 1.00 60.21 H new ATOM 0 HZ1 LYS A 47 11.713 22.257 -8.487 1.00 60.51 H new ATOM 0 HZ2 LYS A 47 12.304 20.691 -8.775 1.00 60.51 H new ATOM 0 HZ3 LYS A 47 11.788 21.656 -10.074 1.00 60.51 H new ATOM 749 N ALA A 48 6.324 16.465 -9.312 1.00 33.21 N ATOM 750 CA ALA A 48 5.781 15.893 -8.086 1.00 54.54 C ATOM 751 C ALA A 48 6.323 16.612 -6.856 1.00 43.10 C ATOM 752 O ALA A 48 7.522 16.571 -6.577 1.00 43.42 O ATOM 753 CB ALA A 48 6.097 14.406 -8.013 1.00 30.13 C ATOM 0 H ALA A 48 6.903 15.825 -9.856 1.00 33.21 H new ATOM 0 HA ALA A 48 4.699 16.024 -8.102 1.00 54.54 H new ATOM 0 HB1 ALA A 48 5.686 13.991 -7.093 1.00 30.13 H new ATOM 0 HB2 ALA A 48 5.654 13.897 -8.870 1.00 30.13 H new ATOM 0 HB3 ALA A 48 7.177 14.263 -8.025 1.00 30.13 H new ATOM 759 N LYS A 49 5.433 17.273 -6.123 1.00 41.13 N ATOM 760 CA LYS A 49 5.821 18.003 -4.922 1.00 60.23 C ATOM 761 C LYS A 49 6.480 17.072 -3.910 1.00 71.11 C ATOM 762 O LYS A 49 7.551 17.373 -3.381 1.00 53.12 O ATOM 763 CB LYS A 49 4.599 18.676 -4.293 1.00 34.44 C ATOM 764 CG LYS A 49 3.743 19.438 -5.289 1.00 51.52 C ATOM 765 CD LYS A 49 2.813 20.417 -4.592 1.00 11.00 C ATOM 766 CE LYS A 49 2.744 21.744 -5.332 1.00 72.12 C ATOM 767 NZ LYS A 49 2.181 22.826 -4.478 1.00 41.33 N ATOM 0 H LYS A 49 4.437 17.318 -6.340 1.00 41.13 H new ATOM 0 HA LYS A 49 6.542 18.769 -5.208 1.00 60.23 H new ATOM 0 HB2 LYS A 49 3.987 17.916 -3.807 1.00 34.44 H new ATOM 0 HB3 LYS A 49 4.933 19.362 -3.515 1.00 34.44 H new ATOM 0 HG2 LYS A 49 4.386 19.978 -5.984 1.00 51.52 H new ATOM 0 HG3 LYS A 49 3.156 18.734 -5.879 1.00 51.52 H new ATOM 0 HD2 LYS A 49 1.814 19.985 -4.523 1.00 11.00 H new ATOM 0 HD3 LYS A 49 3.159 20.586 -3.572 1.00 11.00 H new ATOM 0 HE2 LYS A 49 3.743 22.027 -5.665 1.00 72.12 H new ATOM 0 HE3 LYS A 49 2.130 21.630 -6.226 1.00 72.12 H new ATOM 0 HZ1 LYS A 49 2.150 23.714 -5.018 1.00 41.33 H new ATOM 0 HZ2 LYS A 49 1.218 22.568 -4.181 1.00 41.33 H new ATOM 0 HZ3 LYS A 49 2.781 22.952 -3.638 1.00 41.33 H new ATOM 781 N TYR A 50 5.836 15.942 -3.645 1.00 12.44 N ATOM 782 CA TYR A 50 6.360 14.967 -2.695 1.00 25.01 C ATOM 783 C TYR A 50 6.122 13.543 -3.189 1.00 21.52 C ATOM 784 O TYR A 50 5.498 13.330 -4.227 1.00 44.42 O ATOM 785 CB TYR A 50 5.708 15.159 -1.325 1.00 25.22 C ATOM 786 CG TYR A 50 4.282 14.664 -1.257 1.00 11.14 C ATOM 787 CD1 TYR A 50 3.285 15.248 -2.028 1.00 43.21 C ATOM 788 CD2 TYR A 50 3.930 13.610 -0.422 1.00 55.21 C ATOM 789 CE1 TYR A 50 1.980 14.800 -1.970 1.00 35.23 C ATOM 790 CE2 TYR A 50 2.628 13.153 -0.358 1.00 13.21 C ATOM 791 CZ TYR A 50 1.657 13.751 -1.133 1.00 5.21 C ATOM 792 OH TYR A 50 0.358 13.300 -1.072 1.00 60.00 O ATOM 0 H TYR A 50 4.949 15.678 -4.075 1.00 12.44 H new ATOM 0 HA TYR A 50 7.435 15.126 -2.605 1.00 25.01 H new ATOM 0 HB2 TYR A 50 6.301 14.637 -0.574 1.00 25.22 H new ATOM 0 HB3 TYR A 50 5.728 16.218 -1.068 1.00 25.22 H new ATOM 0 HD1 TYR A 50 3.535 16.068 -2.685 1.00 43.21 H new ATOM 0 HD2 TYR A 50 4.688 13.140 0.187 1.00 55.21 H new ATOM 0 HE1 TYR A 50 1.217 15.267 -2.575 1.00 35.23 H new ATOM 0 HE2 TYR A 50 2.372 12.332 0.295 1.00 13.21 H new ATOM 0 HH TYR A 50 0.299 12.556 -0.436 1.00 60.00 H new ATOM 802 N TRP A 51 6.625 12.572 -2.435 1.00 43.12 N ATOM 803 CA TRP A 51 6.468 11.167 -2.794 1.00 65.10 C ATOM 804 C TRP A 51 5.007 10.839 -3.081 1.00 55.43 C ATOM 805 O TRP A 51 4.134 11.054 -2.240 1.00 31.23 O ATOM 806 CB TRP A 51 6.993 10.271 -1.672 1.00 62.03 C ATOM 807 CG TRP A 51 7.701 9.048 -2.171 1.00 72.54 C ATOM 808 CD1 TRP A 51 8.912 9.002 -2.801 1.00 73.51 C ATOM 809 CD2 TRP A 51 7.242 7.695 -2.082 1.00 64.22 C ATOM 810 NE1 TRP A 51 9.233 7.702 -3.110 1.00 2.32 N ATOM 811 CE2 TRP A 51 8.224 6.881 -2.679 1.00 73.13 C ATOM 812 CE3 TRP A 51 6.097 7.092 -1.555 1.00 14.33 C ATOM 813 CZ2 TRP A 51 8.094 5.498 -2.763 1.00 52.52 C ATOM 814 CZ3 TRP A 51 5.969 5.719 -1.640 1.00 11.31 C ATOM 815 CH2 TRP A 51 6.962 4.933 -2.239 1.00 41.14 C ATOM 0 H TRP A 51 7.145 12.732 -1.572 1.00 43.12 H new ATOM 0 HA TRP A 51 7.047 10.982 -3.698 1.00 65.10 H new ATOM 0 HB2 TRP A 51 7.675 10.847 -1.046 1.00 62.03 H new ATOM 0 HB3 TRP A 51 6.159 9.967 -1.039 1.00 62.03 H new ATOM 0 HD1 TRP A 51 9.527 9.861 -3.024 1.00 73.51 H new ATOM 0 HE1 TRP A 51 10.084 7.398 -3.583 1.00 2.32 H new ATOM 0 HE3 TRP A 51 5.326 7.688 -1.090 1.00 14.33 H new ATOM 0 HZ2 TRP A 51 8.859 4.892 -3.225 1.00 52.52 H new ATOM 0 HZ3 TRP A 51 5.087 5.243 -1.237 1.00 11.31 H new ATOM 0 HH2 TRP A 51 6.832 3.862 -2.288 1.00 41.14 H new ATOM 826 N THR A 52 4.746 10.316 -4.276 1.00 21.20 N ATOM 827 CA THR A 52 3.391 9.959 -4.674 1.00 11.41 C ATOM 828 C THR A 52 3.379 9.278 -6.038 1.00 60.43 C ATOM 829 O THR A 52 4.271 9.495 -6.860 1.00 44.23 O ATOM 830 CB THR A 52 2.475 11.197 -4.724 1.00 71.33 C ATOM 831 OG1 THR A 52 1.113 10.792 -4.901 1.00 25.42 O ATOM 832 CG2 THR A 52 2.884 12.128 -5.855 1.00 5.42 C ATOM 0 H THR A 52 5.456 10.131 -4.984 1.00 21.20 H new ATOM 0 HA THR A 52 3.014 9.266 -3.922 1.00 11.41 H new ATOM 0 HB THR A 52 2.574 11.733 -3.780 1.00 71.33 H new ATOM 0 HG1 THR A 52 0.537 11.584 -4.930 1.00 25.42 H new ATOM 0 HG21 THR A 52 2.223 12.994 -5.870 1.00 5.42 H new ATOM 0 HG22 THR A 52 3.911 12.458 -5.701 1.00 5.42 H new ATOM 0 HG23 THR A 52 2.811 11.600 -6.806 1.00 5.42 H new ATOM 840 N THR A 53 2.365 8.454 -6.275 1.00 10.20 N ATOM 841 CA THR A 53 2.237 7.741 -7.540 1.00 30.51 C ATOM 842 C THR A 53 0.846 7.921 -8.135 1.00 53.23 C ATOM 843 O THR A 53 -0.133 7.378 -7.624 1.00 41.43 O ATOM 844 CB THR A 53 2.519 6.236 -7.367 1.00 72.23 C ATOM 845 OG1 THR A 53 3.091 5.989 -6.077 1.00 51.54 O ATOM 846 CG2 THR A 53 3.462 5.734 -8.451 1.00 23.15 C ATOM 0 H THR A 53 1.619 8.263 -5.607 1.00 10.20 H new ATOM 0 HA THR A 53 2.976 8.166 -8.219 1.00 30.51 H new ATOM 0 HB THR A 53 1.574 5.700 -7.453 1.00 72.23 H new ATOM 0 HG1 THR A 53 3.265 5.030 -5.975 1.00 51.54 H new ATOM 0 HG21 THR A 53 3.646 4.669 -8.308 1.00 23.15 H new ATOM 0 HG22 THR A 53 3.010 5.896 -9.430 1.00 23.15 H new ATOM 0 HG23 THR A 53 4.405 6.277 -8.392 1.00 23.15 H new ATOM 854 N SER A 54 0.766 8.686 -9.220 1.00 73.44 N ATOM 855 CA SER A 54 -0.507 8.940 -9.884 1.00 22.32 C ATOM 856 C SER A 54 -0.318 9.856 -11.089 1.00 62.42 C ATOM 857 O SER A 54 0.580 10.698 -11.127 1.00 21.42 O ATOM 858 CB SER A 54 -1.502 9.565 -8.904 1.00 63.11 C ATOM 859 OG SER A 54 -2.372 10.465 -9.566 1.00 41.20 O ATOM 0 H SER A 54 1.568 9.140 -9.657 1.00 73.44 H new ATOM 0 HA SER A 54 -0.903 7.986 -10.233 1.00 22.32 H new ATOM 0 HB2 SER A 54 -2.084 8.780 -8.422 1.00 63.11 H new ATOM 0 HB3 SER A 54 -0.961 10.090 -8.117 1.00 63.11 H new ATOM 0 HG SER A 54 -2.999 10.850 -8.919 1.00 41.20 H new ATOM 865 N PRO A 55 -1.186 9.691 -12.098 1.00 75.32 N ATOM 866 CA PRO A 55 -1.136 10.494 -13.324 1.00 62.52 C ATOM 867 C PRO A 55 -1.542 11.944 -13.083 1.00 61.13 C ATOM 868 O PRO A 55 -2.277 12.261 -12.149 1.00 4.45 O ATOM 869 CB PRO A 55 -2.145 9.801 -14.243 1.00 3.22 C ATOM 870 CG PRO A 55 -3.094 9.120 -13.318 1.00 74.30 C ATOM 871 CD PRO A 55 -2.281 8.707 -12.122 1.00 71.25 C ATOM 0 HA PRO A 55 -0.129 10.546 -13.737 1.00 62.52 H new ATOM 0 HB2 PRO A 55 -2.660 10.521 -14.879 1.00 3.22 H new ATOM 0 HB3 PRO A 55 -1.654 9.086 -14.903 1.00 3.22 H new ATOM 0 HG2 PRO A 55 -3.904 9.789 -13.027 1.00 74.30 H new ATOM 0 HG3 PRO A 55 -3.552 8.254 -13.796 1.00 74.30 H new ATOM 0 HD2 PRO A 55 -2.870 8.739 -11.205 1.00 71.25 H new ATOM 0 HD3 PRO A 55 -1.905 7.689 -12.224 1.00 71.25 H new ATOM 879 N PRO A 56 -1.052 12.847 -13.946 1.00 60.42 N ATOM 880 CA PRO A 56 -1.351 14.279 -13.848 1.00 54.20 C ATOM 881 C PRO A 56 -2.803 14.592 -14.193 1.00 24.13 C ATOM 882 O PRO A 56 -3.336 14.095 -15.184 1.00 13.32 O ATOM 883 CB PRO A 56 -0.409 14.910 -14.876 1.00 0.31 C ATOM 884 CG PRO A 56 -0.146 13.826 -15.864 1.00 34.42 C ATOM 885 CD PRO A 56 -0.168 12.540 -15.083 1.00 31.31 C ATOM 0 HA PRO A 56 -1.212 14.656 -12.835 1.00 54.20 H new ATOM 0 HB2 PRO A 56 -0.866 15.777 -15.352 1.00 0.31 H new ATOM 0 HB3 PRO A 56 0.514 15.253 -14.409 1.00 0.31 H new ATOM 0 HG2 PRO A 56 -0.904 13.820 -16.648 1.00 34.42 H new ATOM 0 HG3 PRO A 56 0.817 13.969 -16.353 1.00 34.42 H new ATOM 0 HD2 PRO A 56 -0.554 11.714 -15.680 1.00 31.31 H new ATOM 0 HD3 PRO A 56 0.830 12.255 -14.751 1.00 31.31 H new ATOM 893 N SER A 57 -3.437 15.420 -13.369 1.00 62.22 N ATOM 894 CA SER A 57 -4.829 15.797 -13.585 1.00 13.01 C ATOM 895 C SER A 57 -5.323 16.714 -12.471 1.00 60.14 C ATOM 896 O SER A 57 -5.567 17.901 -12.692 1.00 25.25 O ATOM 897 CB SER A 57 -5.711 14.549 -13.662 1.00 72.14 C ATOM 898 OG SER A 57 -7.021 14.821 -13.194 1.00 75.25 O ATOM 0 H SER A 57 -3.009 15.843 -12.545 1.00 62.22 H new ATOM 0 HA SER A 57 -4.891 16.337 -14.530 1.00 13.01 H new ATOM 0 HB2 SER A 57 -5.756 14.194 -14.692 1.00 72.14 H new ATOM 0 HB3 SER A 57 -5.268 13.749 -13.068 1.00 72.14 H new ATOM 0 HG SER A 57 -7.565 14.008 -13.255 1.00 75.25 H new ATOM 904 N ASP A 58 -5.466 16.156 -11.274 1.00 43.43 N ATOM 905 CA ASP A 58 -5.931 16.924 -10.124 1.00 33.30 C ATOM 906 C ASP A 58 -5.165 16.530 -8.865 1.00 25.33 C ATOM 907 O ASP A 58 -5.240 15.388 -8.411 1.00 12.42 O ATOM 908 CB ASP A 58 -7.430 16.710 -9.912 1.00 12.34 C ATOM 909 CG ASP A 58 -8.226 17.989 -10.079 1.00 1.53 C ATOM 910 OD1 ASP A 58 -7.853 19.005 -9.459 1.00 42.04 O ATOM 911 OD2 ASP A 58 -9.225 17.972 -10.829 1.00 40.54 O ATOM 0 H ASP A 58 -5.267 15.176 -11.074 1.00 43.43 H new ATOM 0 HA ASP A 58 -5.749 17.980 -10.325 1.00 33.30 H new ATOM 0 HB2 ASP A 58 -7.792 15.965 -10.621 1.00 12.34 H new ATOM 0 HB3 ASP A 58 -7.599 16.308 -8.913 1.00 12.34 H new ATOM 916 N ASP A 59 -4.428 17.483 -8.304 1.00 52.13 N ATOM 917 CA ASP A 59 -3.648 17.237 -7.096 1.00 54.24 C ATOM 918 C ASP A 59 -4.243 17.979 -5.904 1.00 10.43 C ATOM 919 O ASP A 59 -3.792 19.061 -5.528 1.00 34.10 O ATOM 920 CB ASP A 59 -2.195 17.664 -7.306 1.00 42.02 C ATOM 921 CG ASP A 59 -2.062 18.788 -8.315 1.00 11.22 C ATOM 922 OD1 ASP A 59 -2.025 18.494 -9.529 1.00 25.54 O ATOM 923 OD2 ASP A 59 -1.993 19.961 -7.891 1.00 53.23 O ATOM 0 H ASP A 59 -4.354 18.433 -8.667 1.00 52.13 H new ATOM 0 HA ASP A 59 -3.677 16.168 -6.886 1.00 54.24 H new ATOM 0 HB2 ASP A 59 -1.772 17.983 -6.353 1.00 42.02 H new ATOM 0 HB3 ASP A 59 -1.612 16.807 -7.643 1.00 42.02 H new ATOM 928 N PRO A 60 -5.281 17.386 -5.296 1.00 44.23 N ATOM 929 CA PRO A 60 -5.961 17.975 -4.139 1.00 22.23 C ATOM 930 C PRO A 60 -5.092 17.958 -2.886 1.00 24.12 C ATOM 931 O PRO A 60 -5.369 18.665 -1.916 1.00 40.24 O ATOM 932 CB PRO A 60 -7.186 17.076 -3.951 1.00 54.14 C ATOM 933 CG PRO A 60 -6.791 15.769 -4.547 1.00 52.41 C ATOM 934 CD PRO A 60 -5.872 16.096 -5.692 1.00 42.04 C ATOM 0 HA PRO A 60 -6.206 19.025 -4.302 1.00 22.23 H new ATOM 0 HB2 PRO A 60 -7.441 16.969 -2.897 1.00 54.14 H new ATOM 0 HB3 PRO A 60 -8.062 17.490 -4.450 1.00 54.14 H new ATOM 0 HG2 PRO A 60 -6.289 15.140 -3.811 1.00 52.41 H new ATOM 0 HG3 PRO A 60 -7.665 15.218 -4.894 1.00 52.41 H new ATOM 0 HD2 PRO A 60 -5.109 15.329 -5.827 1.00 42.04 H new ATOM 0 HD3 PRO A 60 -6.415 16.175 -6.634 1.00 42.04 H new ATOM 942 N TYR A 61 -4.040 17.147 -2.912 1.00 1.31 N ATOM 943 CA TYR A 61 -3.131 17.037 -1.777 1.00 64.01 C ATOM 944 C TYR A 61 -1.754 17.593 -2.126 1.00 44.14 C ATOM 945 O TYR A 61 -0.768 17.316 -1.444 1.00 45.54 O ATOM 946 CB TYR A 61 -3.007 15.579 -1.336 1.00 34.14 C ATOM 947 CG TYR A 61 -3.292 14.585 -2.440 1.00 31.22 C ATOM 948 CD1 TYR A 61 -2.362 14.349 -3.445 1.00 2.20 C ATOM 949 CD2 TYR A 61 -4.492 13.884 -2.478 1.00 74.33 C ATOM 950 CE1 TYR A 61 -2.619 13.443 -4.457 1.00 63.53 C ATOM 951 CE2 TYR A 61 -4.756 12.976 -3.485 1.00 75.31 C ATOM 952 CZ TYR A 61 -3.817 12.759 -4.472 1.00 34.31 C ATOM 953 OH TYR A 61 -4.076 11.856 -5.477 1.00 13.02 O ATOM 0 H TYR A 61 -3.796 16.556 -3.707 1.00 1.31 H new ATOM 0 HA TYR A 61 -3.543 17.624 -0.956 1.00 64.01 H new ATOM 0 HB2 TYR A 61 -2.000 15.408 -0.956 1.00 34.14 H new ATOM 0 HB3 TYR A 61 -3.695 15.398 -0.510 1.00 34.14 H new ATOM 0 HD1 TYR A 61 -1.423 14.882 -3.435 1.00 2.20 H new ATOM 0 HD2 TYR A 61 -5.230 14.052 -1.708 1.00 74.33 H new ATOM 0 HE1 TYR A 61 -1.886 13.272 -5.232 1.00 63.53 H new ATOM 0 HE2 TYR A 61 -5.693 12.439 -3.500 1.00 75.31 H new ATOM 0 HH TYR A 61 -4.962 11.460 -5.341 1.00 13.02 H new ATOM 963 N GLY A 62 -1.695 18.382 -3.196 1.00 1.51 N ATOM 964 CA GLY A 62 -0.435 18.966 -3.618 1.00 3.22 C ATOM 965 C GLY A 62 0.601 17.918 -3.969 1.00 12.35 C ATOM 966 O GLY A 62 1.734 17.970 -3.490 1.00 62.14 O ATOM 0 H GLY A 62 -2.497 18.627 -3.777 1.00 1.51 H new ATOM 0 HA2 GLY A 62 -0.607 19.607 -4.483 1.00 3.22 H new ATOM 0 HA3 GLY A 62 -0.048 19.602 -2.822 1.00 3.22 H new ATOM 970 N SER A 63 0.214 16.961 -4.805 1.00 1.41 N ATOM 971 CA SER A 63 1.116 15.892 -5.216 1.00 33.42 C ATOM 972 C SER A 63 1.881 16.280 -6.478 1.00 23.13 C ATOM 973 O SER A 63 2.876 15.648 -6.833 1.00 25.51 O ATOM 974 CB SER A 63 0.333 14.599 -5.457 1.00 54.42 C ATOM 975 OG SER A 63 0.776 13.949 -6.636 1.00 35.25 O ATOM 0 H SER A 63 -0.720 16.904 -5.212 1.00 1.41 H new ATOM 0 HA SER A 63 1.835 15.729 -4.413 1.00 33.42 H new ATOM 0 HB2 SER A 63 0.453 13.932 -4.603 1.00 54.42 H new ATOM 0 HB3 SER A 63 -0.730 14.824 -5.539 1.00 54.42 H new ATOM 0 HG SER A 63 0.490 14.463 -7.420 1.00 35.25 H new ATOM 981 N TRP A 64 1.408 17.323 -7.149 1.00 41.43 N ATOM 982 CA TRP A 64 2.047 17.797 -8.373 1.00 4.11 C ATOM 983 C TRP A 64 2.124 19.319 -8.392 1.00 24.34 C ATOM 984 O TRP A 64 1.404 19.995 -7.657 1.00 13.14 O ATOM 985 CB TRP A 64 1.281 17.297 -9.599 1.00 72.21 C ATOM 986 CG TRP A 64 1.590 15.874 -9.953 1.00 30.22 C ATOM 987 CD1 TRP A 64 0.810 14.780 -9.706 1.00 4.24 C ATOM 988 CD2 TRP A 64 2.763 15.391 -10.615 1.00 53.34 C ATOM 989 NE1 TRP A 64 1.428 13.646 -10.176 1.00 64.30 N ATOM 990 CE2 TRP A 64 2.627 13.994 -10.739 1.00 62.31 C ATOM 991 CE3 TRP A 64 3.915 16.002 -11.119 1.00 43.22 C ATOM 992 CZ2 TRP A 64 3.600 13.202 -11.342 1.00 44.05 C ATOM 993 CZ3 TRP A 64 4.880 15.215 -11.717 1.00 54.50 C ATOM 994 CH2 TRP A 64 4.717 13.827 -11.826 1.00 41.24 C ATOM 0 H TRP A 64 0.586 17.857 -6.868 1.00 41.43 H new ATOM 0 HA TRP A 64 3.062 17.400 -8.401 1.00 4.11 H new ATOM 0 HB2 TRP A 64 0.211 17.394 -9.414 1.00 72.21 H new ATOM 0 HB3 TRP A 64 1.516 17.935 -10.451 1.00 72.21 H new ATOM 0 HD1 TRP A 64 -0.151 14.803 -9.214 1.00 4.24 H new ATOM 0 HE1 TRP A 64 1.054 12.699 -10.115 1.00 64.30 H new ATOM 0 HE3 TRP A 64 4.048 17.071 -11.042 1.00 43.22 H new ATOM 0 HZ2 TRP A 64 3.478 12.132 -11.425 1.00 44.05 H new ATOM 0 HZ3 TRP A 64 5.775 15.677 -12.107 1.00 54.50 H new ATOM 0 HH2 TRP A 64 5.488 13.239 -12.301 1.00 41.24 H new ATOM 1005 N GLU A 65 3.000 19.853 -9.237 1.00 24.03 N ATOM 1006 CA GLU A 65 3.170 21.297 -9.350 1.00 53.01 C ATOM 1007 C GLU A 65 3.504 21.695 -10.785 1.00 3.44 C ATOM 1008 O GLU A 65 4.587 21.396 -11.288 1.00 23.32 O ATOM 1009 CB GLU A 65 4.274 21.778 -8.405 1.00 51.02 C ATOM 1010 CG GLU A 65 4.262 23.279 -8.170 1.00 61.03 C ATOM 1011 CD GLU A 65 5.068 23.686 -6.952 1.00 0.53 C ATOM 1012 OE1 GLU A 65 5.894 22.872 -6.488 1.00 11.51 O ATOM 1013 OE2 GLU A 65 4.873 24.818 -6.463 1.00 3.55 O ATOM 0 H GLU A 65 3.603 19.308 -9.853 1.00 24.03 H new ATOM 0 HA GLU A 65 2.229 21.771 -9.070 1.00 53.01 H new ATOM 0 HB2 GLU A 65 4.169 21.268 -7.447 1.00 51.02 H new ATOM 0 HB3 GLU A 65 5.242 21.491 -8.815 1.00 51.02 H new ATOM 0 HG2 GLU A 65 4.661 23.784 -9.050 1.00 61.03 H new ATOM 0 HG3 GLU A 65 3.232 23.616 -8.049 1.00 61.03 H new ATOM 1020 N TYR A 66 2.564 22.370 -11.439 1.00 34.13 N ATOM 1021 CA TYR A 66 2.757 22.807 -12.816 1.00 11.52 C ATOM 1022 C TYR A 66 3.837 23.880 -12.902 1.00 51.34 C ATOM 1023 O TYR A 66 3.655 25.000 -12.425 1.00 24.53 O ATOM 1024 CB TYR A 66 1.444 23.341 -13.392 1.00 33.13 C ATOM 1025 CG TYR A 66 1.619 24.127 -14.671 1.00 45.15 C ATOM 1026 CD1 TYR A 66 1.858 25.496 -14.641 1.00 20.33 C ATOM 1027 CD2 TYR A 66 1.546 23.503 -15.910 1.00 34.24 C ATOM 1028 CE1 TYR A 66 2.018 26.218 -15.807 1.00 72.24 C ATOM 1029 CE2 TYR A 66 1.706 24.216 -17.081 1.00 65.43 C ATOM 1030 CZ TYR A 66 1.942 25.574 -17.025 1.00 23.44 C ATOM 1031 OH TYR A 66 2.102 26.291 -18.189 1.00 74.31 O ATOM 0 H TYR A 66 1.662 22.626 -11.037 1.00 34.13 H new ATOM 0 HA TYR A 66 3.080 21.946 -13.401 1.00 11.52 H new ATOM 0 HB2 TYR A 66 0.772 22.503 -13.579 1.00 33.13 H new ATOM 0 HB3 TYR A 66 0.962 23.976 -12.648 1.00 33.13 H new ATOM 0 HD1 TYR A 66 1.920 26.003 -13.690 1.00 20.33 H new ATOM 0 HD2 TYR A 66 1.361 22.440 -15.958 1.00 34.24 H new ATOM 0 HE1 TYR A 66 2.202 27.281 -15.766 1.00 72.24 H new ATOM 0 HE2 TYR A 66 1.647 23.714 -18.035 1.00 65.43 H new ATOM 0 HH TYR A 66 2.021 25.689 -18.958 1.00 74.31 H new ATOM 1041 N LEU A 67 4.962 23.530 -13.515 1.00 71.10 N ATOM 1042 CA LEU A 67 6.073 24.462 -13.665 1.00 33.40 C ATOM 1043 C LEU A 67 6.037 25.138 -15.032 1.00 62.04 C ATOM 1044 O LEU A 67 6.648 26.186 -15.235 1.00 24.05 O ATOM 1045 CB LEU A 67 7.406 23.733 -13.480 1.00 54.00 C ATOM 1046 CG LEU A 67 7.381 22.514 -12.557 1.00 61.53 C ATOM 1047 CD1 LEU A 67 7.147 21.243 -13.358 1.00 1.00 C ATOM 1048 CD2 LEU A 67 8.678 22.418 -11.766 1.00 15.41 C ATOM 0 H LEU A 67 5.129 22.607 -13.916 1.00 71.10 H new ATOM 0 HA LEU A 67 5.976 25.230 -12.897 1.00 33.40 H new ATOM 0 HB2 LEU A 67 7.762 23.415 -14.460 1.00 54.00 H new ATOM 0 HB3 LEU A 67 8.135 24.444 -13.091 1.00 54.00 H new ATOM 0 HG LEU A 67 6.557 22.631 -11.853 1.00 61.53 H new ATOM 0 HD11 LEU A 67 7.132 20.386 -12.685 1.00 1.00 H new ATOM 0 HD12 LEU A 67 6.192 21.312 -13.879 1.00 1.00 H new ATOM 0 HD13 LEU A 67 7.949 21.119 -14.086 1.00 1.00 H new ATOM 0 HD21 LEU A 67 8.643 21.545 -11.114 1.00 15.41 H new ATOM 0 HD22 LEU A 67 9.518 22.324 -12.454 1.00 15.41 H new ATOM 0 HD23 LEU A 67 8.803 23.317 -11.162 1.00 15.41 H new ATOM 1060 N GLY A 68 5.313 24.530 -15.968 1.00 21.31 N ATOM 1061 CA GLY A 68 5.208 25.089 -17.303 1.00 12.52 C ATOM 1062 C GLY A 68 4.750 24.066 -18.324 1.00 53.31 C ATOM 1063 O GLY A 68 4.191 23.030 -17.966 1.00 61.14 O ATOM 0 H GLY A 68 4.798 23.661 -15.825 1.00 21.31 H new ATOM 0 HA2 GLY A 68 4.508 25.924 -17.290 1.00 12.52 H new ATOM 0 HA3 GLY A 68 6.176 25.490 -17.603 1.00 12.52 H new ATOM 1067 N GLU A 69 4.986 24.359 -19.600 1.00 34.20 N ATOM 1068 CA GLU A 69 4.591 23.458 -20.675 1.00 74.21 C ATOM 1069 C GLU A 69 5.807 23.004 -21.479 1.00 51.31 C ATOM 1070 O GLU A 69 6.795 23.729 -21.593 1.00 4.43 O ATOM 1071 CB GLU A 69 3.581 24.141 -21.599 1.00 61.05 C ATOM 1072 CG GLU A 69 2.188 23.541 -21.527 1.00 40.53 C ATOM 1073 CD GLU A 69 1.187 24.285 -22.390 1.00 44.05 C ATOM 1074 OE1 GLU A 69 1.332 25.518 -22.540 1.00 32.45 O ATOM 1075 OE2 GLU A 69 0.260 23.636 -22.917 1.00 1.33 O ATOM 0 H GLU A 69 5.448 25.213 -19.913 1.00 34.20 H new ATOM 0 HA GLU A 69 4.125 22.581 -20.226 1.00 74.21 H new ATOM 0 HB2 GLU A 69 3.525 25.199 -21.344 1.00 61.05 H new ATOM 0 HB3 GLU A 69 3.941 24.080 -22.626 1.00 61.05 H new ATOM 0 HG2 GLU A 69 2.229 22.498 -21.842 1.00 40.53 H new ATOM 0 HG3 GLU A 69 1.846 23.549 -20.492 1.00 40.53 H new ATOM 1082 N ALA A 70 5.726 21.799 -22.034 1.00 13.31 N ATOM 1083 CA ALA A 70 6.817 21.249 -22.828 1.00 74.43 C ATOM 1084 C ALA A 70 7.259 22.229 -23.909 1.00 44.41 C ATOM 1085 O ALA A 70 8.445 22.525 -24.045 1.00 73.12 O ATOM 1086 CB ALA A 70 6.402 19.925 -23.451 1.00 20.32 C ATOM 0 H ALA A 70 4.916 21.185 -21.948 1.00 13.31 H new ATOM 0 HA ALA A 70 7.664 21.076 -22.164 1.00 74.43 H new ATOM 0 HB1 ALA A 70 7.227 19.526 -24.041 1.00 20.32 H new ATOM 0 HB2 ALA A 70 6.144 19.217 -22.663 1.00 20.32 H new ATOM 0 HB3 ALA A 70 5.537 20.081 -24.096 1.00 20.32 H new