USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 52 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 63 SER OG : rot -73:sc= -3.29! USER MOD Single : A 27 TYR OH : rot 180:sc= -0.741 USER MOD Single : A 31 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.031) USER MOD Single : A 33 TYR OH : rot 130:sc= 2.11 USER MOD Single : A 34 ASN : amide:sc= -1.11 K(o=-1.1,f=-3.2) 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= -0.0709 K(o=-0.071,f=-1.1) USER MOD Single : A 44 LYS NZ :NH3+ 155:sc= 0.429 (180deg=0.129) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 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 -86:sc= 1.23 USER MOD Single : A 54 SER OG : rot 180:sc= -0.378 USER MOD Single : A 57 SER OG : rot 180:sc= 0 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 4.440 11.135 -18.854 1.00 24.22 N ATOM 409 CA TYR A 27 3.784 10.460 -17.739 1.00 34.40 C ATOM 410 C TYR A 27 3.692 8.958 -17.991 1.00 63.21 C ATOM 411 O TYR A 27 3.086 8.518 -18.967 1.00 25.24 O ATOM 412 CB TYR A 27 2.386 11.038 -17.516 1.00 61.31 C ATOM 413 CG TYR A 27 1.333 9.988 -17.244 1.00 11.04 C ATOM 414 CD1 TYR A 27 1.314 9.290 -16.043 1.00 4.44 C ATOM 415 CD2 TYR A 27 0.358 9.694 -18.189 1.00 34.24 C ATOM 416 CE1 TYR A 27 0.353 8.329 -15.791 1.00 31.23 C ATOM 417 CE2 TYR A 27 -0.607 8.735 -17.945 1.00 72.54 C ATOM 418 CZ TYR A 27 -0.604 8.055 -16.745 1.00 1.04 C ATOM 419 OH TYR A 27 -1.564 7.100 -16.497 1.00 72.51 O ATOM 0 HA TYR A 27 4.384 10.624 -16.844 1.00 34.40 H new ATOM 0 HB2 TYR A 27 2.419 11.733 -16.677 1.00 61.31 H new ATOM 0 HB3 TYR A 27 2.095 11.613 -18.395 1.00 61.31 H new ATOM 0 HD1 TYR A 27 2.063 9.502 -15.294 1.00 4.44 H new ATOM 0 HD2 TYR A 27 0.354 10.224 -19.130 1.00 34.24 H new ATOM 0 HE1 TYR A 27 0.352 7.796 -14.852 1.00 31.23 H new ATOM 0 HE2 TYR A 27 -1.359 8.519 -18.690 1.00 72.54 H new ATOM 0 HH TYR A 27 -2.163 7.030 -17.270 1.00 72.51 H new ATOM 429 N GLU A 28 4.299 8.177 -17.102 1.00 45.11 N ATOM 430 CA GLU A 28 4.285 6.725 -17.227 1.00 54.41 C ATOM 431 C GLU A 28 3.657 6.078 -15.995 1.00 52.13 C ATOM 432 O GLU A 28 4.246 6.041 -14.915 1.00 24.41 O ATOM 433 CB GLU A 28 5.707 6.195 -17.426 1.00 54.12 C ATOM 434 CG GLU A 28 5.975 5.688 -18.833 1.00 34.13 C ATOM 435 CD GLU A 28 5.641 4.218 -18.998 1.00 70.12 C ATOM 436 OE1 GLU A 28 5.995 3.426 -18.100 1.00 31.54 O ATOM 437 OE2 GLU A 28 5.026 3.860 -20.023 1.00 72.12 O ATOM 0 H GLU A 28 4.806 8.526 -16.288 1.00 45.11 H new ATOM 0 HA GLU A 28 3.683 6.467 -18.098 1.00 54.41 H new ATOM 0 HB2 GLU A 28 6.417 6.988 -17.193 1.00 54.12 H new ATOM 0 HB3 GLU A 28 5.887 5.387 -16.717 1.00 54.12 H new ATOM 0 HG2 GLU A 28 5.389 6.272 -19.543 1.00 34.13 H new ATOM 0 HG3 GLU A 28 7.025 5.848 -19.079 1.00 34.13 H new ATOM 444 N PRO A 29 2.433 5.556 -16.161 1.00 51.54 N ATOM 445 CA PRO A 29 1.698 4.902 -15.075 1.00 11.14 C ATOM 446 C PRO A 29 2.320 3.568 -14.676 1.00 2.35 C ATOM 447 O PRO A 29 2.566 2.709 -15.522 1.00 71.42 O ATOM 448 CB PRO A 29 0.304 4.686 -15.669 1.00 74.10 C ATOM 449 CG PRO A 29 0.524 4.634 -17.142 1.00 12.11 C ATOM 450 CD PRO A 29 1.672 5.564 -17.423 1.00 24.55 C ATOM 0 HA PRO A 29 1.699 5.500 -14.164 1.00 11.14 H new ATOM 0 HB2 PRO A 29 -0.144 3.762 -15.303 1.00 74.10 H new ATOM 0 HB3 PRO A 29 -0.372 5.497 -15.398 1.00 74.10 H new ATOM 0 HG2 PRO A 29 0.755 3.619 -17.466 1.00 12.11 H new ATOM 0 HG3 PRO A 29 -0.371 4.945 -17.681 1.00 12.11 H new ATOM 0 HD2 PRO A 29 2.277 5.214 -18.260 1.00 24.55 H new ATOM 0 HD3 PRO A 29 1.325 6.566 -17.677 1.00 24.55 H new ATOM 458 N GLY A 30 2.570 3.400 -13.380 1.00 52.33 N ATOM 459 CA GLY A 30 3.160 2.167 -12.893 1.00 64.44 C ATOM 460 C GLY A 30 4.622 2.331 -12.523 1.00 43.54 C ATOM 461 O GLY A 30 5.374 1.358 -12.490 1.00 33.53 O ATOM 0 H GLY A 30 2.374 4.095 -12.660 1.00 52.33 H new ATOM 0 HA2 GLY A 30 2.604 1.821 -12.021 1.00 64.44 H new ATOM 0 HA3 GLY A 30 3.066 1.396 -13.658 1.00 64.44 H new ATOM 465 N LYS A 31 5.025 3.567 -12.246 1.00 34.13 N ATOM 466 CA LYS A 31 6.407 3.856 -11.877 1.00 4.44 C ATOM 467 C LYS A 31 6.465 4.916 -10.781 1.00 54.10 C ATOM 468 O LYS A 31 6.020 6.046 -10.975 1.00 5.43 O ATOM 469 CB LYS A 31 7.194 4.327 -13.102 1.00 23.54 C ATOM 470 CG LYS A 31 8.467 3.536 -13.346 1.00 34.10 C ATOM 471 CD LYS A 31 9.655 4.451 -13.590 1.00 54.23 C ATOM 472 CE LYS A 31 10.496 3.973 -14.765 1.00 23.12 C ATOM 473 NZ LYS A 31 11.043 2.608 -14.535 1.00 33.51 N ATOM 0 H LYS A 31 4.415 4.384 -12.270 1.00 34.13 H new ATOM 0 HA LYS A 31 6.857 2.939 -11.495 1.00 4.44 H new ATOM 0 HB2 LYS A 31 6.556 4.255 -13.983 1.00 23.54 H new ATOM 0 HB3 LYS A 31 7.448 5.380 -12.978 1.00 23.54 H new ATOM 0 HG2 LYS A 31 8.670 2.897 -12.486 1.00 34.10 H new ATOM 0 HG3 LYS A 31 8.329 2.880 -14.206 1.00 34.10 H new ATOM 0 HD2 LYS A 31 9.302 5.464 -13.783 1.00 54.23 H new ATOM 0 HD3 LYS A 31 10.273 4.494 -12.693 1.00 54.23 H new ATOM 0 HE2 LYS A 31 9.889 3.973 -15.670 1.00 23.12 H new ATOM 0 HE3 LYS A 31 11.317 4.670 -14.932 1.00 23.12 H new ATOM 0 HZ1 LYS A 31 11.665 2.345 -15.326 1.00 33.51 H new ATOM 0 HZ2 LYS A 31 11.587 2.597 -13.649 1.00 33.51 H new ATOM 0 HZ3 LYS A 31 10.260 1.927 -14.469 1.00 33.51 H new ATOM 487 N GLU A 32 7.021 4.542 -9.633 1.00 63.02 N ATOM 488 CA GLU A 32 7.138 5.462 -8.508 1.00 64.41 C ATOM 489 C GLU A 32 7.712 6.803 -8.959 1.00 21.13 C ATOM 490 O GLU A 32 8.596 6.857 -9.814 1.00 0.43 O ATOM 491 CB GLU A 32 8.024 4.858 -7.417 1.00 65.22 C ATOM 492 CG GLU A 32 7.305 4.651 -6.094 1.00 12.11 C ATOM 493 CD GLU A 32 6.604 5.904 -5.608 1.00 32.12 C ATOM 494 OE1 GLU A 32 7.178 7.003 -5.764 1.00 54.45 O ATOM 495 OE2 GLU A 32 5.483 5.787 -5.072 1.00 43.33 O ATOM 0 H GLU A 32 7.397 3.610 -9.458 1.00 63.02 H new ATOM 0 HA GLU A 32 6.140 5.630 -8.104 1.00 64.41 H new ATOM 0 HB2 GLU A 32 8.411 3.900 -7.764 1.00 65.22 H new ATOM 0 HB3 GLU A 32 8.883 5.510 -7.256 1.00 65.22 H new ATOM 0 HG2 GLU A 32 6.574 3.850 -6.204 1.00 12.11 H new ATOM 0 HG3 GLU A 32 8.023 4.326 -5.341 1.00 12.11 H new ATOM 502 N TYR A 33 7.202 7.883 -8.377 1.00 52.52 N ATOM 503 CA TYR A 33 7.660 9.224 -8.721 1.00 4.32 C ATOM 504 C TYR A 33 8.061 10.000 -7.470 1.00 41.43 C ATOM 505 O TYR A 33 7.212 10.392 -6.670 1.00 73.42 O ATOM 506 CB TYR A 33 6.566 9.981 -9.475 1.00 43.53 C ATOM 507 CG TYR A 33 6.351 9.488 -10.888 1.00 33.12 C ATOM 508 CD1 TYR A 33 7.300 9.714 -11.877 1.00 33.32 C ATOM 509 CD2 TYR A 33 5.198 8.793 -11.235 1.00 20.11 C ATOM 510 CE1 TYR A 33 7.108 9.265 -13.168 1.00 51.23 C ATOM 511 CE2 TYR A 33 4.999 8.338 -12.524 1.00 44.41 C ATOM 512 CZ TYR A 33 5.956 8.578 -13.487 1.00 13.13 C ATOM 513 OH TYR A 33 5.760 8.128 -14.773 1.00 74.21 O ATOM 0 H TYR A 33 6.472 7.856 -7.665 1.00 52.52 H new ATOM 0 HA TYR A 33 8.535 9.128 -9.363 1.00 4.32 H new ATOM 0 HB2 TYR A 33 5.630 9.895 -8.923 1.00 43.53 H new ATOM 0 HB3 TYR A 33 6.823 11.040 -9.504 1.00 43.53 H new ATOM 0 HD1 TYR A 33 8.204 10.251 -11.631 1.00 33.32 H new ATOM 0 HD2 TYR A 33 4.445 8.606 -10.484 1.00 20.11 H new ATOM 0 HE1 TYR A 33 7.856 9.451 -13.924 1.00 51.23 H new ATOM 0 HE2 TYR A 33 4.099 7.797 -12.776 1.00 44.41 H new ATOM 0 HH TYR A 33 5.514 7.180 -14.754 1.00 74.21 H new ATOM 523 N ASN A 34 9.362 10.219 -7.310 1.00 11.21 N ATOM 524 CA ASN A 34 9.878 10.947 -6.157 1.00 64.10 C ATOM 525 C ASN A 34 9.675 12.450 -6.327 1.00 55.34 C ATOM 526 O ASN A 34 9.410 12.929 -7.430 1.00 12.22 O ATOM 527 CB ASN A 34 11.363 10.642 -5.956 1.00 53.14 C ATOM 528 CG ASN A 34 11.761 10.633 -4.493 1.00 44.21 C ATOM 529 OD1 ASN A 34 11.859 11.684 -3.859 1.00 51.34 O ATOM 530 ND2 ASN A 34 11.991 9.444 -3.950 1.00 5.33 N ATOM 0 H ASN A 34 10.078 9.903 -7.964 1.00 11.21 H new ATOM 0 HA ASN A 34 9.325 10.620 -5.276 1.00 64.10 H new ATOM 0 HB2 ASN A 34 11.595 9.673 -6.398 1.00 53.14 H new ATOM 0 HB3 ASN A 34 11.958 11.385 -6.487 1.00 53.14 H new ATOM 0 HD21 ASN A 34 12.261 9.375 -2.969 1.00 5.33 H new ATOM 0 HD22 ASN A 34 11.898 8.599 -4.514 1.00 5.33 H new ATOM 537 N GLN A 35 9.803 13.188 -5.230 1.00 0.24 N ATOM 538 CA GLN A 35 9.633 14.635 -5.259 1.00 43.32 C ATOM 539 C GLN A 35 10.600 15.278 -6.248 1.00 34.44 C ATOM 540 O GLN A 35 11.784 14.942 -6.281 1.00 34.05 O ATOM 541 CB GLN A 35 9.848 15.224 -3.863 1.00 2.31 C ATOM 542 CG GLN A 35 11.311 15.324 -3.463 1.00 0.40 C ATOM 543 CD GLN A 35 11.499 15.905 -2.075 1.00 51.53 C ATOM 544 OE1 GLN A 35 11.776 17.095 -1.920 1.00 53.50 O ATOM 545 NE2 GLN A 35 11.348 15.067 -1.057 1.00 11.44 N ATOM 0 H GLN A 35 10.024 12.808 -4.310 1.00 0.24 H new ATOM 0 HA GLN A 35 8.614 14.848 -5.583 1.00 43.32 H new ATOM 0 HB2 GLN A 35 9.401 16.217 -3.824 1.00 2.31 H new ATOM 0 HB3 GLN A 35 9.322 14.609 -3.133 1.00 2.31 H new ATOM 0 HG2 GLN A 35 11.763 14.333 -3.502 1.00 0.40 H new ATOM 0 HG3 GLN A 35 11.840 15.944 -4.187 1.00 0.40 H new ATOM 0 HE21 GLN A 35 11.118 14.089 -1.232 1.00 11.44 H new ATOM 0 HE22 GLN A 35 11.462 15.401 -0.100 1.00 11.44 H new ATOM 554 N GLY A 36 10.089 16.204 -7.054 1.00 34.22 N ATOM 555 CA GLY A 36 10.921 16.877 -8.033 1.00 32.04 C ATOM 556 C GLY A 36 10.807 16.261 -9.413 1.00 2.03 C ATOM 557 O GLY A 36 11.089 16.914 -10.417 1.00 62.25 O ATOM 0 H GLY A 36 9.113 16.500 -7.046 1.00 34.22 H new ATOM 0 HA2 GLY A 36 10.639 17.929 -8.084 1.00 32.04 H new ATOM 0 HA3 GLY A 36 11.961 16.841 -7.707 1.00 32.04 H new ATOM 561 N ASP A 37 10.391 15.000 -9.464 1.00 64.41 N ATOM 562 CA ASP A 37 10.241 14.296 -10.731 1.00 13.42 C ATOM 563 C ASP A 37 9.320 15.064 -11.674 1.00 70.14 C ATOM 564 O ASP A 37 8.251 15.525 -11.274 1.00 62.11 O ATOM 565 CB ASP A 37 9.689 12.888 -10.495 1.00 61.11 C ATOM 566 CG ASP A 37 10.680 11.992 -9.779 1.00 15.22 C ATOM 567 OD1 ASP A 37 11.499 12.518 -8.998 1.00 73.45 O ATOM 568 OD2 ASP A 37 10.636 10.763 -10.000 1.00 51.32 O ATOM 0 H ASP A 37 10.152 14.445 -8.642 1.00 64.41 H new ATOM 0 HA ASP A 37 11.225 14.220 -11.194 1.00 13.42 H new ATOM 0 HB2 ASP A 37 8.773 12.953 -9.908 1.00 61.11 H new ATOM 0 HB3 ASP A 37 9.423 12.440 -11.452 1.00 61.11 H new ATOM 573 N ILE A 38 9.742 15.198 -12.927 1.00 75.24 N ATOM 574 CA ILE A 38 8.957 15.910 -13.926 1.00 44.24 C ATOM 575 C ILE A 38 8.671 15.026 -15.135 1.00 62.43 C ATOM 576 O ILE A 38 9.565 14.354 -15.650 1.00 10.31 O ATOM 577 CB ILE A 38 9.672 17.191 -14.398 1.00 10.20 C ATOM 578 CG1 ILE A 38 9.921 18.128 -13.214 1.00 55.33 C ATOM 579 CG2 ILE A 38 8.851 17.891 -15.471 1.00 34.22 C ATOM 580 CD1 ILE A 38 11.389 18.350 -12.919 1.00 4.40 C ATOM 0 H ILE A 38 10.624 14.822 -13.274 1.00 75.24 H new ATOM 0 HA ILE A 38 8.016 16.184 -13.449 1.00 44.24 H new ATOM 0 HB ILE A 38 10.635 16.915 -14.827 1.00 10.20 H new ATOM 0 HG12 ILE A 38 9.450 19.090 -13.416 1.00 55.33 H new ATOM 0 HG13 ILE A 38 9.438 17.717 -12.327 1.00 55.33 H new ATOM 0 HG21 ILE A 38 9.369 18.794 -15.794 1.00 34.22 H new ATOM 0 HG22 ILE A 38 8.720 17.223 -16.322 1.00 34.22 H new ATOM 0 HG23 ILE A 38 7.875 18.158 -15.066 1.00 34.22 H new ATOM 0 HD11 ILE A 38 11.491 19.024 -12.068 1.00 4.40 H new ATOM 0 HD12 ILE A 38 11.861 17.396 -12.685 1.00 4.40 H new ATOM 0 HD13 ILE A 38 11.873 18.790 -13.791 1.00 4.40 H new ATOM 592 N VAL A 39 7.420 15.032 -15.584 1.00 43.11 N ATOM 593 CA VAL A 39 7.016 14.233 -16.734 1.00 73.12 C ATOM 594 C VAL A 39 6.084 15.018 -17.649 1.00 12.12 C ATOM 595 O VAL A 39 5.322 15.869 -17.193 1.00 21.45 O ATOM 596 CB VAL A 39 6.315 12.933 -16.296 1.00 3.31 C ATOM 597 CG1 VAL A 39 7.141 12.207 -15.247 1.00 71.53 C ATOM 598 CG2 VAL A 39 4.918 13.233 -15.773 1.00 61.12 C ATOM 0 H VAL A 39 6.668 15.582 -15.168 1.00 43.11 H new ATOM 0 HA VAL A 39 7.926 13.980 -17.279 1.00 73.12 H new ATOM 0 HB VAL A 39 6.222 12.281 -17.164 1.00 3.31 H new ATOM 0 HG11 VAL A 39 6.629 11.291 -14.950 1.00 71.53 H new ATOM 0 HG12 VAL A 39 8.118 11.959 -15.661 1.00 71.53 H new ATOM 0 HG13 VAL A 39 7.269 12.850 -14.376 1.00 71.53 H new ATOM 0 HG21 VAL A 39 4.436 12.304 -15.468 1.00 61.12 H new ATOM 0 HG22 VAL A 39 4.986 13.905 -14.917 1.00 61.12 H new ATOM 0 HG23 VAL A 39 4.329 13.706 -16.559 1.00 61.12 H new ATOM 608 N GLU A 40 6.149 14.725 -18.944 1.00 50.22 N ATOM 609 CA GLU A 40 5.310 15.404 -19.924 1.00 45.35 C ATOM 610 C GLU A 40 3.951 14.722 -20.043 1.00 11.42 C ATOM 611 O GLU A 40 3.863 13.495 -20.098 1.00 23.14 O ATOM 612 CB GLU A 40 6.001 15.432 -21.289 1.00 13.33 C ATOM 613 CG GLU A 40 5.215 16.178 -22.354 1.00 61.55 C ATOM 614 CD GLU A 40 5.900 16.158 -23.706 1.00 74.11 C ATOM 615 OE1 GLU A 40 7.032 15.637 -23.791 1.00 15.30 O ATOM 616 OE2 GLU A 40 5.304 16.662 -24.681 1.00 22.42 O ATOM 0 H GLU A 40 6.774 14.022 -19.339 1.00 50.22 H new ATOM 0 HA GLU A 40 5.154 16.428 -19.583 1.00 45.35 H new ATOM 0 HB2 GLU A 40 6.981 15.896 -21.181 1.00 13.33 H new ATOM 0 HB3 GLU A 40 6.168 14.408 -21.623 1.00 13.33 H new ATOM 0 HG2 GLU A 40 4.224 15.734 -22.447 1.00 61.55 H new ATOM 0 HG3 GLU A 40 5.073 17.212 -22.038 1.00 61.55 H new ATOM 623 N TYR A 41 2.893 15.524 -20.081 1.00 63.22 N ATOM 624 CA TYR A 41 1.538 14.999 -20.190 1.00 2.33 C ATOM 625 C TYR A 41 0.686 15.874 -21.105 1.00 4.32 C ATOM 626 O TYR A 41 0.413 17.033 -20.796 1.00 51.15 O ATOM 627 CB TYR A 41 0.890 14.907 -18.807 1.00 73.34 C ATOM 628 CG TYR A 41 -0.476 14.262 -18.820 1.00 10.03 C ATOM 629 CD1 TYR A 41 -0.614 12.880 -18.861 1.00 41.41 C ATOM 630 CD2 TYR A 41 -1.631 15.035 -18.789 1.00 33.32 C ATOM 631 CE1 TYR A 41 -1.861 12.287 -18.873 1.00 12.14 C ATOM 632 CE2 TYR A 41 -2.883 14.450 -18.799 1.00 72.11 C ATOM 633 CZ TYR A 41 -2.992 13.075 -18.842 1.00 43.31 C ATOM 634 OH TYR A 41 -4.236 12.487 -18.853 1.00 44.14 O ATOM 0 H TYR A 41 2.948 16.542 -20.038 1.00 63.22 H new ATOM 0 HA TYR A 41 1.597 14.001 -20.623 1.00 2.33 H new ATOM 0 HB2 TYR A 41 1.544 14.339 -18.146 1.00 73.34 H new ATOM 0 HB3 TYR A 41 0.805 15.909 -18.387 1.00 73.34 H new ATOM 0 HD1 TYR A 41 0.269 12.259 -18.884 1.00 41.41 H new ATOM 0 HD2 TYR A 41 -1.548 16.111 -18.757 1.00 33.32 H new ATOM 0 HE1 TYR A 41 -1.950 11.211 -18.907 1.00 12.14 H new ATOM 0 HE2 TYR A 41 -3.770 15.065 -18.773 1.00 72.11 H new ATOM 0 HH TYR A 41 -4.927 13.182 -18.826 1.00 44.14 H new ATOM 644 N ASN A 42 0.269 15.308 -22.233 1.00 63.05 N ATOM 645 CA ASN A 42 -0.553 16.036 -23.194 1.00 54.14 C ATOM 646 C ASN A 42 0.103 17.358 -23.579 1.00 71.32 C ATOM 647 O ASN A 42 -0.565 18.387 -23.684 1.00 74.35 O ATOM 648 CB ASN A 42 -1.945 16.293 -22.615 1.00 53.11 C ATOM 649 CG ASN A 42 -3.032 16.224 -23.671 1.00 63.54 C ATOM 650 OD1 ASN A 42 -2.752 16.261 -24.869 1.00 41.43 O ATOM 651 ND2 ASN A 42 -4.280 16.123 -23.229 1.00 64.34 N ATOM 0 H ASN A 42 0.486 14.349 -22.504 1.00 63.05 H new ATOM 0 HA ASN A 42 -0.648 15.424 -24.091 1.00 54.14 H new ATOM 0 HB2 ASN A 42 -2.152 15.560 -21.835 1.00 53.11 H new ATOM 0 HB3 ASN A 42 -1.963 17.275 -22.142 1.00 53.11 H new ATOM 0 HD21 ASN A 42 -5.053 16.073 -23.892 1.00 64.34 H new ATOM 0 HD22 ASN A 42 -4.465 16.096 -22.226 1.00 64.34 H new ATOM 658 N GLY A 43 1.415 17.323 -23.790 1.00 75.31 N ATOM 659 CA GLY A 43 2.140 18.525 -24.161 1.00 32.12 C ATOM 660 C GLY A 43 2.335 19.469 -22.991 1.00 52.35 C ATOM 661 O GLY A 43 2.604 20.656 -23.180 1.00 33.34 O ATOM 0 H GLY A 43 1.989 16.484 -23.711 1.00 75.31 H new ATOM 0 HA2 GLY A 43 3.113 18.248 -24.566 1.00 32.12 H new ATOM 0 HA3 GLY A 43 1.599 19.041 -24.954 1.00 32.12 H new ATOM 665 N LYS A 44 2.197 18.943 -21.780 1.00 23.12 N ATOM 666 CA LYS A 44 2.359 19.746 -20.573 1.00 31.11 C ATOM 667 C LYS A 44 3.579 19.293 -19.777 1.00 53.13 C ATOM 668 O LYS A 44 4.317 18.405 -20.206 1.00 0.31 O ATOM 669 CB LYS A 44 1.105 19.653 -19.701 1.00 52.50 C ATOM 670 CG LYS A 44 0.675 20.984 -19.109 1.00 34.43 C ATOM 671 CD LYS A 44 -0.757 21.326 -19.484 1.00 55.43 C ATOM 672 CE LYS A 44 -1.461 22.082 -18.369 1.00 72.13 C ATOM 673 NZ LYS A 44 -1.629 23.525 -18.698 1.00 1.21 N ATOM 0 H LYS A 44 1.973 17.963 -21.607 1.00 23.12 H new ATOM 0 HA LYS A 44 2.508 20.783 -20.875 1.00 31.11 H new ATOM 0 HB2 LYS A 44 0.287 19.249 -20.298 1.00 52.50 H new ATOM 0 HB3 LYS A 44 1.288 18.947 -18.891 1.00 52.50 H new ATOM 0 HG2 LYS A 44 0.769 20.947 -18.024 1.00 34.43 H new ATOM 0 HG3 LYS A 44 1.342 21.772 -19.460 1.00 34.43 H new ATOM 0 HD2 LYS A 44 -0.762 21.928 -20.393 1.00 55.43 H new ATOM 0 HD3 LYS A 44 -1.305 20.410 -19.706 1.00 55.43 H new ATOM 0 HE2 LYS A 44 -2.438 21.635 -18.187 1.00 72.13 H new ATOM 0 HE3 LYS A 44 -0.889 21.984 -17.446 1.00 72.13 H new ATOM 0 HZ1 LYS A 44 -2.438 23.910 -18.169 1.00 1.21 H new ATOM 0 HZ2 LYS A 44 -0.766 24.043 -18.437 1.00 1.21 H new ATOM 0 HZ3 LYS A 44 -1.801 23.631 -19.718 1.00 1.21 H new ATOM 687 N LEU A 45 3.784 19.908 -18.618 1.00 74.42 N ATOM 688 CA LEU A 45 4.915 19.566 -17.761 1.00 41.45 C ATOM 689 C LEU A 45 4.553 19.738 -16.290 1.00 32.41 C ATOM 690 O LEU A 45 4.359 20.857 -15.814 1.00 21.31 O ATOM 691 CB LEU A 45 6.124 20.438 -18.107 1.00 11.03 C ATOM 692 CG LEU A 45 7.090 19.864 -19.143 1.00 72.55 C ATOM 693 CD1 LEU A 45 8.243 20.827 -19.389 1.00 11.24 C ATOM 694 CD2 LEU A 45 7.612 18.508 -18.692 1.00 61.55 C ATOM 0 H LEU A 45 3.183 20.645 -18.250 1.00 74.42 H new ATOM 0 HA LEU A 45 5.168 18.520 -17.934 1.00 41.45 H new ATOM 0 HB2 LEU A 45 5.761 21.399 -18.471 1.00 11.03 H new ATOM 0 HB3 LEU A 45 6.680 20.634 -17.190 1.00 11.03 H new ATOM 0 HG LEU A 45 6.550 19.729 -20.080 1.00 72.55 H new ATOM 0 HD11 LEU A 45 8.921 20.402 -20.129 1.00 11.24 H new ATOM 0 HD12 LEU A 45 7.852 21.776 -19.757 1.00 11.24 H new ATOM 0 HD13 LEU A 45 8.783 20.994 -18.457 1.00 11.24 H new ATOM 0 HD21 LEU A 45 8.298 18.115 -19.442 1.00 61.55 H new ATOM 0 HD22 LEU A 45 8.136 18.617 -17.742 1.00 61.55 H new ATOM 0 HD23 LEU A 45 6.776 17.819 -18.568 1.00 61.55 H new ATOM 706 N TYR A 46 4.469 18.622 -15.573 1.00 63.03 N ATOM 707 CA TYR A 46 4.131 18.649 -14.154 1.00 62.01 C ATOM 708 C TYR A 46 5.300 18.156 -13.307 1.00 34.13 C ATOM 709 O TYR A 46 6.160 17.417 -13.784 1.00 53.03 O ATOM 710 CB TYR A 46 2.894 17.790 -13.887 1.00 11.22 C ATOM 711 CG TYR A 46 1.675 18.223 -14.670 1.00 21.51 C ATOM 712 CD1 TYR A 46 0.821 19.202 -14.177 1.00 55.42 C ATOM 713 CD2 TYR A 46 1.377 17.653 -15.901 1.00 74.13 C ATOM 714 CE1 TYR A 46 -0.295 19.600 -14.890 1.00 23.43 C ATOM 715 CE2 TYR A 46 0.265 18.045 -16.620 1.00 73.44 C ATOM 716 CZ TYR A 46 -0.567 19.019 -16.110 1.00 53.01 C ATOM 717 OH TYR A 46 -1.677 19.413 -16.823 1.00 33.20 O ATOM 0 H TYR A 46 4.630 17.688 -15.951 1.00 63.03 H new ATOM 0 HA TYR A 46 3.915 19.681 -13.877 1.00 62.01 H new ATOM 0 HB2 TYR A 46 3.123 16.753 -14.131 1.00 11.22 H new ATOM 0 HB3 TYR A 46 2.662 17.823 -12.822 1.00 11.22 H new ATOM 0 HD1 TYR A 46 1.032 19.659 -13.222 1.00 55.42 H new ATOM 0 HD2 TYR A 46 2.027 16.890 -16.303 1.00 74.13 H new ATOM 0 HE1 TYR A 46 -0.950 20.362 -14.493 1.00 23.43 H new ATOM 0 HE2 TYR A 46 0.048 17.591 -17.576 1.00 73.44 H new ATOM 0 HH TYR A 46 -1.724 18.907 -17.661 1.00 33.20 H new ATOM 727 N LYS A 47 5.323 18.571 -12.044 1.00 54.32 N ATOM 728 CA LYS A 47 6.383 18.171 -11.127 1.00 74.13 C ATOM 729 C LYS A 47 5.804 17.692 -9.800 1.00 43.22 C ATOM 730 O LYS A 47 5.118 18.441 -9.105 1.00 64.25 O ATOM 731 CB LYS A 47 7.342 19.339 -10.885 1.00 31.41 C ATOM 732 CG LYS A 47 8.331 19.090 -9.759 1.00 2.10 C ATOM 733 CD LYS A 47 9.668 19.761 -10.031 1.00 11.42 C ATOM 734 CE LYS A 47 9.835 21.026 -9.203 1.00 11.42 C ATOM 735 NZ LYS A 47 10.986 21.847 -9.672 1.00 12.44 N ATOM 0 H LYS A 47 4.619 19.184 -11.633 1.00 54.32 H new ATOM 0 HA LYS A 47 6.931 17.346 -11.582 1.00 74.13 H new ATOM 0 HB2 LYS A 47 7.893 19.542 -11.803 1.00 31.41 H new ATOM 0 HB3 LYS A 47 6.762 20.233 -10.657 1.00 31.41 H new ATOM 0 HG2 LYS A 47 7.919 19.465 -8.822 1.00 2.10 H new ATOM 0 HG3 LYS A 47 8.480 18.017 -9.635 1.00 2.10 H new ATOM 0 HD2 LYS A 47 10.477 19.067 -9.804 1.00 11.42 H new ATOM 0 HD3 LYS A 47 9.745 20.005 -11.090 1.00 11.42 H new ATOM 0 HE2 LYS A 47 8.921 21.618 -9.256 1.00 11.42 H new ATOM 0 HE3 LYS A 47 9.982 20.759 -8.157 1.00 11.42 H new ATOM 0 HZ1 LYS A 47 11.067 22.700 -9.083 1.00 12.44 H new ATOM 0 HZ2 LYS A 47 11.862 21.291 -9.598 1.00 12.44 H new ATOM 0 HZ3 LYS A 47 10.834 22.124 -10.663 1.00 12.44 H new ATOM 749 N ALA A 48 6.084 16.439 -9.455 1.00 45.40 N ATOM 750 CA ALA A 48 5.592 15.862 -8.211 1.00 23.34 C ATOM 751 C ALA A 48 6.159 16.600 -7.002 1.00 74.33 C ATOM 752 O ALA A 48 7.366 16.577 -6.758 1.00 2.54 O ATOM 753 CB ALA A 48 5.942 14.383 -8.141 1.00 24.44 C ATOM 0 H ALA A 48 6.649 15.805 -10.020 1.00 45.40 H new ATOM 0 HA ALA A 48 4.507 15.969 -8.193 1.00 23.34 H new ATOM 0 HB1 ALA A 48 5.568 13.965 -7.206 1.00 24.44 H new ATOM 0 HB2 ALA A 48 5.484 13.861 -8.981 1.00 24.44 H new ATOM 0 HB3 ALA A 48 7.024 14.263 -8.185 1.00 24.44 H new ATOM 759 N LYS A 49 5.282 17.254 -6.248 1.00 54.34 N ATOM 760 CA LYS A 49 5.693 17.999 -5.065 1.00 34.53 C ATOM 761 C LYS A 49 6.414 17.090 -4.074 1.00 13.55 C ATOM 762 O LYS A 49 7.481 17.431 -3.564 1.00 62.13 O ATOM 763 CB LYS A 49 4.479 18.642 -4.394 1.00 22.24 C ATOM 764 CG LYS A 49 3.553 19.354 -5.364 1.00 40.24 C ATOM 765 CD LYS A 49 2.707 20.403 -4.662 1.00 30.23 C ATOM 766 CE LYS A 49 2.629 21.689 -5.469 1.00 5.01 C ATOM 767 NZ LYS A 49 2.199 22.843 -4.632 1.00 44.53 N ATOM 0 H LYS A 49 4.280 17.283 -6.436 1.00 54.34 H new ATOM 0 HA LYS A 49 6.382 18.782 -5.381 1.00 34.53 H new ATOM 0 HB2 LYS A 49 3.916 17.872 -3.866 1.00 22.24 H new ATOM 0 HB3 LYS A 49 4.824 19.355 -3.645 1.00 22.24 H new ATOM 0 HG2 LYS A 49 4.142 19.827 -6.150 1.00 40.24 H new ATOM 0 HG3 LYS A 49 2.903 18.626 -5.848 1.00 40.24 H new ATOM 0 HD2 LYS A 49 1.702 20.013 -4.500 1.00 30.23 H new ATOM 0 HD3 LYS A 49 3.129 20.614 -3.679 1.00 30.23 H new ATOM 0 HE2 LYS A 49 3.604 21.902 -5.908 1.00 5.01 H new ATOM 0 HE3 LYS A 49 1.929 21.558 -6.294 1.00 5.01 H new ATOM 0 HZ1 LYS A 49 2.158 23.701 -5.218 1.00 44.53 H new ATOM 0 HZ2 LYS A 49 1.258 22.651 -4.233 1.00 44.53 H new ATOM 0 HZ3 LYS A 49 2.880 22.984 -3.859 1.00 44.53 H new ATOM 781 N TYR A 50 5.824 15.930 -3.806 1.00 12.00 N ATOM 782 CA TYR A 50 6.409 14.972 -2.875 1.00 10.00 C ATOM 783 C TYR A 50 6.182 13.541 -3.353 1.00 73.11 C ATOM 784 O TYR A 50 5.508 13.308 -4.357 1.00 23.25 O ATOM 785 CB TYR A 50 5.811 15.155 -1.479 1.00 21.50 C ATOM 786 CG TYR A 50 4.409 14.606 -1.343 1.00 30.13 C ATOM 787 CD1 TYR A 50 3.370 15.097 -2.124 1.00 23.32 C ATOM 788 CD2 TYR A 50 4.124 13.594 -0.434 1.00 54.41 C ATOM 789 CE1 TYR A 50 2.088 14.598 -2.002 1.00 60.30 C ATOM 790 CE2 TYR A 50 2.845 13.088 -0.307 1.00 34.03 C ATOM 791 CZ TYR A 50 1.830 13.594 -1.092 1.00 54.15 C ATOM 792 OH TYR A 50 0.555 13.094 -0.969 1.00 11.15 O ATOM 0 H TYR A 50 4.941 15.631 -4.220 1.00 12.00 H new ATOM 0 HA TYR A 50 7.482 15.156 -2.830 1.00 10.00 H new ATOM 0 HB2 TYR A 50 6.456 14.665 -0.750 1.00 21.50 H new ATOM 0 HB3 TYR A 50 5.802 16.217 -1.234 1.00 21.50 H new ATOM 0 HD1 TYR A 50 3.568 15.882 -2.839 1.00 23.32 H new ATOM 0 HD2 TYR A 50 4.916 13.197 0.183 1.00 54.41 H new ATOM 0 HE1 TYR A 50 1.292 14.992 -2.616 1.00 60.30 H new ATOM 0 HE2 TYR A 50 2.641 12.300 0.403 1.00 34.03 H new ATOM 0 HH TYR A 50 0.544 12.392 -0.286 1.00 11.15 H new ATOM 802 N TRP A 51 6.750 12.585 -2.626 1.00 72.34 N ATOM 803 CA TRP A 51 6.612 11.176 -2.974 1.00 15.00 C ATOM 804 C TRP A 51 5.147 10.810 -3.190 1.00 34.00 C ATOM 805 O TRP A 51 4.310 11.012 -2.310 1.00 50.34 O ATOM 806 CB TRP A 51 7.213 10.296 -1.877 1.00 60.21 C ATOM 807 CG TRP A 51 7.921 9.085 -2.407 1.00 23.34 C ATOM 808 CD1 TRP A 51 9.096 9.062 -3.101 1.00 34.44 C ATOM 809 CD2 TRP A 51 7.494 7.724 -2.287 1.00 73.13 C ATOM 810 NE1 TRP A 51 9.428 7.767 -3.419 1.00 53.10 N ATOM 811 CE2 TRP A 51 8.462 6.927 -2.931 1.00 11.04 C ATOM 812 CE3 TRP A 51 6.392 7.100 -1.698 1.00 32.22 C ATOM 813 CZ2 TRP A 51 8.357 5.541 -3.001 1.00 0.44 C ATOM 814 CZ3 TRP A 51 6.289 5.723 -1.768 1.00 63.21 C ATOM 815 CH2 TRP A 51 7.266 4.956 -2.415 1.00 74.21 C ATOM 0 H TRP A 51 7.310 12.760 -1.792 1.00 72.34 H new ATOM 0 HA TRP A 51 7.152 11.003 -3.905 1.00 15.00 H new ATOM 0 HB2 TRP A 51 7.913 10.889 -1.289 1.00 60.21 H new ATOM 0 HB3 TRP A 51 6.419 9.977 -1.201 1.00 60.21 H new ATOM 0 HD1 TRP A 51 9.679 9.933 -3.362 1.00 34.44 H new ATOM 0 HE1 TRP A 51 10.259 7.478 -3.935 1.00 53.10 H new ATOM 0 HE3 TRP A 51 5.634 7.683 -1.197 1.00 32.22 H new ATOM 0 HZ2 TRP A 51 9.109 4.948 -3.500 1.00 0.44 H new ATOM 0 HZ3 TRP A 51 5.441 5.230 -1.316 1.00 63.21 H new ATOM 0 HH2 TRP A 51 7.157 3.882 -2.453 1.00 74.21 H new ATOM 826 N THR A 52 4.843 10.270 -4.367 1.00 63.43 N ATOM 827 CA THR A 52 3.480 9.877 -4.698 1.00 23.11 C ATOM 828 C THR A 52 3.422 9.182 -6.053 1.00 4.11 C ATOM 829 O THR A 52 4.274 9.404 -6.914 1.00 71.20 O ATOM 830 CB THR A 52 2.534 11.093 -4.716 1.00 15.05 C ATOM 831 OG1 THR A 52 1.174 10.653 -4.807 1.00 63.03 O ATOM 832 CG2 THR A 52 2.854 12.011 -5.886 1.00 33.54 C ATOM 0 H THR A 52 5.524 10.095 -5.106 1.00 63.43 H new ATOM 0 HA THR A 52 3.154 9.183 -3.923 1.00 23.11 H new ATOM 0 HB THR A 52 2.675 11.649 -3.789 1.00 15.05 H new ATOM 0 HG1 THR A 52 0.578 11.431 -4.816 1.00 63.03 H new ATOM 0 HG21 THR A 52 2.173 12.862 -5.878 1.00 33.54 H new ATOM 0 HG22 THR A 52 3.881 12.367 -5.799 1.00 33.54 H new ATOM 0 HG23 THR A 52 2.738 11.463 -6.821 1.00 33.54 H new ATOM 840 N THR A 53 2.410 8.340 -6.239 1.00 21.42 N ATOM 841 CA THR A 53 2.241 7.612 -7.490 1.00 13.15 C ATOM 842 C THR A 53 0.823 7.767 -8.029 1.00 60.12 C ATOM 843 O THR A 53 -0.125 7.213 -7.475 1.00 13.54 O ATOM 844 CB THR A 53 2.550 6.112 -7.314 1.00 64.22 C ATOM 845 OG1 THR A 53 3.058 5.868 -5.998 1.00 65.53 O ATOM 846 CG2 THR A 53 3.561 5.644 -8.349 1.00 34.03 C ATOM 0 H THR A 53 1.695 8.146 -5.538 1.00 21.42 H new ATOM 0 HA THR A 53 2.947 8.040 -8.202 1.00 13.15 H new ATOM 0 HB THR A 53 1.625 5.553 -7.455 1.00 64.22 H new ATOM 0 HG1 THR A 53 4.026 6.022 -5.987 1.00 65.53 H new ATOM 0 HG21 THR A 53 3.764 4.583 -8.206 1.00 34.03 H new ATOM 0 HG22 THR A 53 3.159 5.805 -9.349 1.00 34.03 H new ATOM 0 HG23 THR A 53 4.486 6.209 -8.235 1.00 34.03 H new ATOM 854 N SER A 54 0.687 8.524 -9.113 1.00 30.14 N ATOM 855 CA SER A 54 -0.616 8.754 -9.725 1.00 13.52 C ATOM 856 C SER A 54 -0.490 9.662 -10.945 1.00 73.01 C ATOM 857 O SER A 54 0.389 10.520 -11.023 1.00 73.13 O ATOM 858 CB SER A 54 -1.578 9.374 -8.711 1.00 10.14 C ATOM 859 OG SER A 54 -0.871 9.976 -7.640 1.00 64.33 O ATOM 0 H SER A 54 1.463 8.988 -9.585 1.00 30.14 H new ATOM 0 HA SER A 54 -1.013 7.792 -10.049 1.00 13.52 H new ATOM 0 HB2 SER A 54 -2.201 10.120 -9.205 1.00 10.14 H new ATOM 0 HB3 SER A 54 -2.247 8.606 -8.323 1.00 10.14 H new ATOM 0 HG SER A 54 -1.508 10.367 -7.006 1.00 64.33 H new ATOM 865 N PRO A 55 -1.391 9.470 -11.920 1.00 72.31 N ATOM 866 CA PRO A 55 -1.402 10.262 -13.153 1.00 1.53 C ATOM 867 C PRO A 55 -1.827 11.707 -12.911 1.00 11.23 C ATOM 868 O PRO A 55 -2.541 12.018 -11.957 1.00 11.01 O ATOM 869 CB PRO A 55 -2.432 9.542 -14.028 1.00 21.14 C ATOM 870 CG PRO A 55 -3.332 8.850 -13.062 1.00 62.02 C ATOM 871 CD PRO A 55 -2.468 8.466 -11.894 1.00 30.54 C ATOM 0 HA PRO A 55 -0.411 10.329 -13.603 1.00 1.53 H new ATOM 0 HB2 PRO A 55 -2.985 10.246 -14.650 1.00 21.14 H new ATOM 0 HB3 PRO A 55 -1.952 8.831 -14.701 1.00 21.14 H new ATOM 0 HG2 PRO A 55 -4.145 9.505 -12.748 1.00 62.02 H new ATOM 0 HG3 PRO A 55 -3.789 7.970 -13.515 1.00 62.02 H new ATOM 0 HD2 PRO A 55 -3.023 8.497 -10.956 1.00 30.54 H new ATOM 0 HD3 PRO A 55 -2.077 7.454 -12.000 1.00 30.54 H new ATOM 879 N PRO A 56 -1.381 12.612 -13.795 1.00 24.32 N ATOM 880 CA PRO A 56 -1.704 14.039 -13.697 1.00 70.32 C ATOM 881 C PRO A 56 -3.171 14.323 -14.000 1.00 60.12 C ATOM 882 O PRO A 56 -3.726 13.805 -14.968 1.00 11.25 O ATOM 883 CB PRO A 56 -0.805 14.678 -14.758 1.00 52.23 C ATOM 884 CG PRO A 56 -0.552 13.592 -15.745 1.00 74.01 C ATOM 885 CD PRO A 56 -0.527 12.312 -14.955 1.00 42.23 C ATOM 0 HA PRO A 56 -1.542 14.426 -12.691 1.00 70.32 H new ATOM 0 HB2 PRO A 56 -1.292 15.533 -15.227 1.00 52.23 H new ATOM 0 HB3 PRO A 56 0.126 15.041 -14.322 1.00 52.23 H new ATOM 0 HG2 PRO A 56 -1.333 13.566 -16.505 1.00 74.01 H new ATOM 0 HG3 PRO A 56 0.394 13.749 -16.264 1.00 74.01 H new ATOM 0 HD2 PRO A 56 -0.915 11.474 -15.534 1.00 42.23 H new ATOM 0 HD3 PRO A 56 0.486 12.047 -14.651 1.00 42.23 H new ATOM 893 N SER A 57 -3.793 15.149 -13.165 1.00 43.54 N ATOM 894 CA SER A 57 -5.197 15.500 -13.342 1.00 51.42 C ATOM 895 C SER A 57 -5.669 16.430 -12.229 1.00 41.11 C ATOM 896 O SER A 57 -5.929 17.611 -12.460 1.00 30.12 O ATOM 897 CB SER A 57 -6.061 14.238 -13.368 1.00 35.33 C ATOM 898 OG SER A 57 -7.424 14.547 -13.138 1.00 43.33 O ATOM 0 H SER A 57 -3.347 15.588 -12.359 1.00 43.54 H new ATOM 0 HA SER A 57 -5.298 16.021 -14.294 1.00 51.42 H new ATOM 0 HB2 SER A 57 -5.955 13.741 -14.333 1.00 35.33 H new ATOM 0 HB3 SER A 57 -5.711 13.538 -12.609 1.00 35.33 H new ATOM 0 HG SER A 57 -7.955 13.723 -13.161 1.00 43.33 H new ATOM 904 N ASP A 58 -5.778 15.889 -11.021 1.00 21.13 N ATOM 905 CA ASP A 58 -6.217 16.669 -9.869 1.00 54.44 C ATOM 906 C ASP A 58 -5.415 16.301 -8.625 1.00 61.54 C ATOM 907 O ASP A 58 -5.483 15.171 -8.141 1.00 45.03 O ATOM 908 CB ASP A 58 -7.708 16.445 -9.614 1.00 3.31 C ATOM 909 CG ASP A 58 -8.483 17.745 -9.529 1.00 11.31 C ATOM 910 OD1 ASP A 58 -8.579 18.307 -8.417 1.00 51.22 O ATOM 911 OD2 ASP A 58 -8.992 18.201 -10.574 1.00 43.11 O ATOM 0 H ASP A 58 -5.568 14.913 -10.813 1.00 21.13 H new ATOM 0 HA ASP A 58 -6.048 17.723 -10.089 1.00 54.44 H new ATOM 0 HB2 ASP A 58 -8.122 15.830 -10.413 1.00 3.31 H new ATOM 0 HB3 ASP A 58 -7.835 15.888 -8.686 1.00 3.31 H new ATOM 916 N ASP A 59 -4.654 17.262 -8.114 1.00 64.24 N ATOM 917 CA ASP A 59 -3.837 17.040 -6.926 1.00 42.14 C ATOM 918 C ASP A 59 -4.383 17.825 -5.737 1.00 44.05 C ATOM 919 O ASP A 59 -3.903 18.910 -5.404 1.00 75.42 O ATOM 920 CB ASP A 59 -2.386 17.443 -7.196 1.00 15.35 C ATOM 921 CG ASP A 59 -2.268 18.482 -8.293 1.00 33.32 C ATOM 922 OD1 ASP A 59 -2.388 18.109 -9.478 1.00 0.53 O ATOM 923 OD2 ASP A 59 -2.053 19.669 -7.966 1.00 13.02 O ATOM 0 H ASP A 59 -4.585 18.202 -8.503 1.00 64.24 H new ATOM 0 HA ASP A 59 -3.872 15.978 -6.684 1.00 42.14 H new ATOM 0 HB2 ASP A 59 -1.944 17.835 -6.280 1.00 15.35 H new ATOM 0 HB3 ASP A 59 -1.812 16.559 -7.474 1.00 15.35 H new ATOM 928 N PRO A 60 -5.411 17.268 -5.081 1.00 11.24 N ATOM 929 CA PRO A 60 -6.045 17.899 -3.920 1.00 3.12 C ATOM 930 C PRO A 60 -5.137 17.902 -2.694 1.00 15.34 C ATOM 931 O PRO A 60 -5.392 18.614 -1.723 1.00 62.25 O ATOM 932 CB PRO A 60 -7.277 17.026 -3.670 1.00 44.12 C ATOM 933 CG PRO A 60 -6.923 15.697 -4.242 1.00 60.42 C ATOM 934 CD PRO A 60 -6.034 15.978 -5.423 1.00 25.23 C ATOM 0 HA PRO A 60 -6.279 18.948 -4.103 1.00 3.12 H new ATOM 0 HB2 PRO A 60 -7.500 16.952 -2.606 1.00 44.12 H new ATOM 0 HB3 PRO A 60 -8.161 17.442 -4.153 1.00 44.12 H new ATOM 0 HG2 PRO A 60 -6.410 15.079 -3.505 1.00 60.42 H new ATOM 0 HG3 PRO A 60 -7.817 15.153 -4.547 1.00 60.42 H new ATOM 0 HD2 PRO A 60 -5.288 15.195 -5.560 1.00 25.23 H new ATOM 0 HD3 PRO A 60 -6.604 16.040 -6.350 1.00 25.23 H new ATOM 942 N TYR A 61 -4.078 17.102 -2.746 1.00 2.31 N ATOM 943 CA TYR A 61 -3.134 17.011 -1.639 1.00 11.42 C ATOM 944 C TYR A 61 -1.775 17.579 -2.035 1.00 12.01 C ATOM 945 O TYR A 61 -0.767 17.326 -1.375 1.00 42.42 O ATOM 946 CB TYR A 61 -2.980 15.557 -1.191 1.00 10.23 C ATOM 947 CG TYR A 61 -3.284 14.552 -2.279 1.00 1.02 C ATOM 948 CD1 TYR A 61 -2.363 14.288 -3.285 1.00 61.21 C ATOM 949 CD2 TYR A 61 -4.493 13.868 -2.302 1.00 33.02 C ATOM 950 CE1 TYR A 61 -2.637 13.372 -4.283 1.00 35.44 C ATOM 951 CE2 TYR A 61 -4.774 12.948 -3.294 1.00 1.31 C ATOM 952 CZ TYR A 61 -3.844 12.704 -4.282 1.00 73.42 C ATOM 953 OH TYR A 61 -4.121 11.789 -5.272 1.00 43.44 O ATOM 0 H TYR A 61 -3.852 16.507 -3.543 1.00 2.31 H new ATOM 0 HA TYR A 61 -3.527 17.600 -0.810 1.00 11.42 H new ATOM 0 HB2 TYR A 61 -1.961 15.401 -0.838 1.00 10.23 H new ATOM 0 HB3 TYR A 61 -3.642 15.375 -0.344 1.00 10.23 H new ATOM 0 HD1 TYR A 61 -1.416 14.808 -3.287 1.00 61.21 H new ATOM 0 HD2 TYR A 61 -5.226 14.059 -1.532 1.00 33.02 H new ATOM 0 HE1 TYR A 61 -1.911 13.180 -5.059 1.00 35.44 H new ATOM 0 HE2 TYR A 61 -5.718 12.423 -3.295 1.00 1.31 H new ATOM 0 HH TYR A 61 -5.011 11.407 -5.125 1.00 43.44 H new ATOM 963 N GLY A 62 -1.756 18.350 -3.118 1.00 63.34 N ATOM 964 CA GLY A 62 -0.515 18.944 -3.584 1.00 2.43 C ATOM 965 C GLY A 62 0.526 17.903 -3.944 1.00 41.43 C ATOM 966 O GLY A 62 1.670 17.978 -3.497 1.00 44.32 O ATOM 0 H GLY A 62 -2.577 18.574 -3.681 1.00 63.34 H new ATOM 0 HA2 GLY A 62 -0.718 19.567 -4.455 1.00 2.43 H new ATOM 0 HA3 GLY A 62 -0.116 19.600 -2.810 1.00 2.43 H new ATOM 970 N SER A 63 0.129 16.929 -4.756 1.00 33.12 N ATOM 971 CA SER A 63 1.035 15.865 -5.173 1.00 34.01 C ATOM 972 C SER A 63 1.742 16.232 -6.474 1.00 12.33 C ATOM 973 O SER A 63 2.733 15.606 -6.853 1.00 4.00 O ATOM 974 CB SER A 63 0.269 14.552 -5.348 1.00 3.10 C ATOM 975 OG SER A 63 0.709 13.855 -6.500 1.00 1.15 O ATOM 0 H SER A 63 -0.814 16.854 -5.138 1.00 33.12 H new ATOM 0 HA SER A 63 1.787 15.737 -4.395 1.00 34.01 H new ATOM 0 HB2 SER A 63 0.407 13.927 -4.466 1.00 3.10 H new ATOM 0 HB3 SER A 63 -0.798 14.758 -5.429 1.00 3.10 H new ATOM 0 HG SER A 63 0.384 14.313 -7.303 1.00 1.15 H new ATOM 981 N TRP A 64 1.225 17.248 -7.154 1.00 65.25 N ATOM 982 CA TRP A 64 1.805 17.700 -8.414 1.00 33.44 C ATOM 983 C TRP A 64 1.854 19.222 -8.476 1.00 62.04 C ATOM 984 O TRP A 64 1.136 19.906 -7.746 1.00 34.22 O ATOM 985 CB TRP A 64 1.001 17.154 -9.595 1.00 21.45 C ATOM 986 CG TRP A 64 1.332 15.732 -9.931 1.00 2.33 C ATOM 987 CD1 TRP A 64 0.582 14.627 -9.645 1.00 10.25 C ATOM 988 CD2 TRP A 64 2.498 15.261 -10.615 1.00 44.25 C ATOM 989 NE1 TRP A 64 1.212 13.498 -10.111 1.00 12.35 N ATOM 990 CE2 TRP A 64 2.389 13.861 -10.711 1.00 32.25 C ATOM 991 CE3 TRP A 64 3.623 15.888 -11.160 1.00 24.04 C ATOM 992 CZ2 TRP A 64 3.363 13.078 -11.326 1.00 21.02 C ATOM 993 CZ3 TRP A 64 4.588 15.111 -11.769 1.00 52.02 C ATOM 994 CH2 TRP A 64 4.453 13.718 -11.849 1.00 61.54 C ATOM 0 H TRP A 64 0.405 17.775 -6.854 1.00 65.25 H new ATOM 0 HA TRP A 64 2.825 17.320 -8.472 1.00 33.44 H new ATOM 0 HB2 TRP A 64 -0.062 17.228 -9.367 1.00 21.45 H new ATOM 0 HB3 TRP A 64 1.184 17.779 -10.469 1.00 21.45 H new ATOM 0 HD1 TRP A 64 -0.367 14.639 -9.129 1.00 10.25 H new ATOM 0 HE1 TRP A 64 0.860 12.544 -10.024 1.00 12.35 H new ATOM 0 HE3 TRP A 64 3.735 16.961 -11.105 1.00 24.04 H new ATOM 0 HZ2 TRP A 64 3.261 12.005 -11.388 1.00 21.02 H new ATOM 0 HZ3 TRP A 64 5.462 15.585 -12.191 1.00 52.02 H new ATOM 0 HH2 TRP A 64 5.225 13.138 -12.333 1.00 61.54 H new ATOM 1005 N GLU A 65 2.704 19.748 -9.352 1.00 62.14 N ATOM 1006 CA GLU A 65 2.845 21.191 -9.508 1.00 34.31 C ATOM 1007 C GLU A 65 3.175 21.553 -10.953 1.00 12.42 C ATOM 1008 O GLU A 65 4.274 21.283 -11.437 1.00 15.12 O ATOM 1009 CB GLU A 65 3.938 21.722 -8.576 1.00 45.42 C ATOM 1010 CG GLU A 65 3.725 23.166 -8.151 1.00 10.20 C ATOM 1011 CD GLU A 65 4.871 23.703 -7.317 1.00 14.41 C ATOM 1012 OE1 GLU A 65 6.039 23.443 -7.677 1.00 3.31 O ATOM 1013 OE2 GLU A 65 4.602 24.383 -6.304 1.00 55.41 O ATOM 0 H GLU A 65 3.305 19.197 -9.964 1.00 62.14 H new ATOM 0 HA GLU A 65 1.894 21.654 -9.244 1.00 34.31 H new ATOM 0 HB2 GLU A 65 3.983 21.093 -7.687 1.00 45.42 H new ATOM 0 HB3 GLU A 65 4.903 21.637 -9.076 1.00 45.42 H new ATOM 0 HG2 GLU A 65 3.603 23.788 -9.038 1.00 10.20 H new ATOM 0 HG3 GLU A 65 2.799 23.240 -7.580 1.00 10.20 H new ATOM 1020 N TYR A 66 2.214 22.164 -11.637 1.00 53.25 N ATOM 1021 CA TYR A 66 2.399 22.559 -13.028 1.00 61.54 C ATOM 1022 C TYR A 66 3.442 23.667 -13.146 1.00 21.32 C ATOM 1023 O TYR A 66 3.225 24.792 -12.693 1.00 30.15 O ATOM 1024 CB TYR A 66 1.073 23.028 -13.628 1.00 2.30 C ATOM 1025 CG TYR A 66 1.231 23.804 -14.916 1.00 51.11 C ATOM 1026 CD1 TYR A 66 1.391 25.185 -14.903 1.00 74.51 C ATOM 1027 CD2 TYR A 66 1.219 23.158 -16.147 1.00 30.23 C ATOM 1028 CE1 TYR A 66 1.535 25.898 -16.078 1.00 22.50 C ATOM 1029 CE2 TYR A 66 1.364 23.862 -17.325 1.00 65.24 C ATOM 1030 CZ TYR A 66 1.522 25.233 -17.285 1.00 73.41 C ATOM 1031 OH TYR A 66 1.666 25.939 -18.458 1.00 65.11 O ATOM 0 H TYR A 66 1.299 22.396 -11.251 1.00 53.25 H new ATOM 0 HA TYR A 66 2.754 21.689 -13.581 1.00 61.54 H new ATOM 0 HB2 TYR A 66 0.440 22.160 -13.812 1.00 2.30 H new ATOM 0 HB3 TYR A 66 0.555 23.651 -12.899 1.00 2.30 H new ATOM 0 HD1 TYR A 66 1.403 25.709 -13.959 1.00 74.51 H new ATOM 0 HD2 TYR A 66 1.094 22.086 -16.182 1.00 30.23 H new ATOM 0 HE1 TYR A 66 1.657 26.971 -16.051 1.00 22.50 H new ATOM 0 HE2 TYR A 66 1.354 23.344 -18.272 1.00 65.24 H new ATOM 0 HH TYR A 66 1.636 25.321 -19.218 1.00 65.11 H new ATOM 1041 N LEU A 67 4.576 23.341 -13.756 1.00 3.42 N ATOM 1042 CA LEU A 67 5.654 24.307 -13.934 1.00 42.02 C ATOM 1043 C LEU A 67 5.570 24.970 -15.305 1.00 41.42 C ATOM 1044 O LEU A 67 6.068 26.078 -15.501 1.00 15.40 O ATOM 1045 CB LEU A 67 7.012 23.622 -13.770 1.00 22.33 C ATOM 1046 CG LEU A 67 7.132 22.643 -12.601 1.00 14.44 C ATOM 1047 CD1 LEU A 67 8.461 21.905 -12.657 1.00 61.30 C ATOM 1048 CD2 LEU A 67 6.981 23.374 -11.275 1.00 35.03 C ATOM 0 H LEU A 67 4.773 22.415 -14.136 1.00 3.42 H new ATOM 0 HA LEU A 67 5.547 25.077 -13.170 1.00 42.02 H new ATOM 0 HB2 LEU A 67 7.240 23.086 -14.692 1.00 22.33 H new ATOM 0 HB3 LEU A 67 7.774 24.393 -13.652 1.00 22.33 H new ATOM 0 HG LEU A 67 6.329 21.910 -12.682 1.00 14.44 H new ATOM 0 HD11 LEU A 67 8.529 21.213 -11.818 1.00 61.30 H new ATOM 0 HD12 LEU A 67 8.529 21.349 -13.592 1.00 61.30 H new ATOM 0 HD13 LEU A 67 9.279 22.624 -12.602 1.00 61.30 H new ATOM 0 HD21 LEU A 67 7.069 22.662 -10.455 1.00 35.03 H new ATOM 0 HD22 LEU A 67 7.762 24.129 -11.185 1.00 35.03 H new ATOM 0 HD23 LEU A 67 6.004 23.855 -11.234 1.00 35.03 H new ATOM 1060 N GLY A 68 4.934 24.285 -16.251 1.00 65.31 N ATOM 1061 CA GLY A 68 4.794 24.825 -17.590 1.00 12.52 C ATOM 1062 C GLY A 68 4.338 23.780 -18.591 1.00 43.34 C ATOM 1063 O GLY A 68 3.880 22.705 -18.209 1.00 12.30 O ATOM 0 H GLY A 68 4.514 23.366 -16.113 1.00 65.31 H new ATOM 0 HA2 GLY A 68 4.077 25.646 -17.574 1.00 12.52 H new ATOM 0 HA3 GLY A 68 5.748 25.241 -17.913 1.00 12.52 H new ATOM 1067 N GLU A 69 4.463 24.100 -19.876 1.00 71.51 N ATOM 1068 CA GLU A 69 4.057 23.181 -20.933 1.00 62.23 C ATOM 1069 C GLU A 69 5.259 22.752 -21.771 1.00 25.24 C ATOM 1070 O GLU A 69 6.212 23.511 -21.943 1.00 40.34 O ATOM 1071 CB GLU A 69 3.004 23.835 -21.830 1.00 33.43 C ATOM 1072 CG GLU A 69 1.604 23.283 -21.626 1.00 2.45 C ATOM 1073 CD GLU A 69 0.571 23.972 -22.495 1.00 65.34 C ATOM 1074 OE1 GLU A 69 0.800 25.142 -22.872 1.00 13.22 O ATOM 1075 OE2 GLU A 69 -0.465 23.346 -22.799 1.00 3.11 O ATOM 0 H GLU A 69 4.841 24.987 -20.209 1.00 71.51 H new ATOM 0 HA GLU A 69 3.627 22.296 -20.465 1.00 62.23 H new ATOM 0 HB2 GLU A 69 2.993 24.908 -21.641 1.00 33.43 H new ATOM 0 HB3 GLU A 69 3.291 23.698 -22.873 1.00 33.43 H new ATOM 0 HG2 GLU A 69 1.603 22.215 -21.845 1.00 2.45 H new ATOM 0 HG3 GLU A 69 1.323 23.393 -20.579 1.00 2.45 H new ATOM 1082 N ALA A 70 5.204 21.528 -22.288 1.00 63.02 N ATOM 1083 CA ALA A 70 6.286 20.998 -23.108 1.00 51.33 C ATOM 1084 C ALA A 70 6.648 21.964 -24.231 1.00 73.12 C ATOM 1085 O ALA A 70 7.819 22.112 -24.580 1.00 25.51 O ATOM 1086 CB ALA A 70 5.897 19.642 -23.680 1.00 60.25 C ATOM 0 H ALA A 70 4.423 20.886 -22.153 1.00 63.02 H new ATOM 0 HA ALA A 70 7.164 20.875 -22.474 1.00 51.33 H new ATOM 0 HB1 ALA A 70 6.714 19.257 -24.291 1.00 60.25 H new ATOM 0 HB2 ALA A 70 5.695 18.948 -22.865 1.00 60.25 H new ATOM 0 HB3 ALA A 70 5.004 19.749 -24.295 1.00 60.25 H new