USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 321 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 46 TYR OH : rot 33:sc= 1.37 USER MOD Set 1.2: A 66 TYR OH : rot 180:sc= -0.476 USER MOD Set 2.1: A 42 ASN : amide:sc= -0.481 K(o=-0.49,f=-1.6) USER MOD Set 2.2: A 44 LYS NZ :NH3+ -141:sc=-0.00469 (180deg=0) USER MOD Single : A 27 TYR OH : rot 50:sc= -0.786 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 128:sc= 1.56 USER MOD Single : A 34 ASN : amide:sc= -0.832 X(o=-0.83,f=-0.41) USER MOD Single : A 35 GLN : amide:sc= -0.03 X(o=-0.03,f=0) USER MOD Single : A 41 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 169:sc= 0.979 USER MOD Single : A 52 THR OG1 : rot 137:sc= 0.16 USER MOD Single : A 53 THR OG1 : rot 13:sc= 1.02 USER MOD Single : A 54 SER OG : rot 60:sc= 0.607 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 63 SER OG : rot 170:sc= -0.0904 USER MOD ----------------------------------------------------------------- ATOM 408 N TYR A 27 5.763 11.355 -18.615 1.00 5.21 N ATOM 409 CA TYR A 27 4.978 10.658 -17.604 1.00 15.24 C ATOM 410 C TYR A 27 5.010 9.150 -17.833 1.00 54.02 C ATOM 411 O TYR A 27 4.525 8.656 -18.851 1.00 30.40 O ATOM 412 CB TYR A 27 3.531 11.156 -17.619 1.00 35.23 C ATOM 413 CG TYR A 27 2.558 10.209 -16.953 1.00 32.41 C ATOM 414 CD1 TYR A 27 2.808 9.703 -15.683 1.00 21.20 C ATOM 415 CD2 TYR A 27 1.388 9.820 -17.594 1.00 63.13 C ATOM 416 CE1 TYR A 27 1.922 8.837 -15.072 1.00 24.12 C ATOM 417 CE2 TYR A 27 0.495 8.957 -16.989 1.00 15.21 C ATOM 418 CZ TYR A 27 0.767 8.466 -15.729 1.00 65.13 C ATOM 419 OH TYR A 27 -0.118 7.605 -15.122 1.00 43.54 O ATOM 0 HA TYR A 27 5.419 10.869 -16.630 1.00 15.24 H new ATOM 0 HB2 TYR A 27 3.483 12.123 -17.119 1.00 35.23 H new ATOM 0 HB3 TYR A 27 3.221 11.315 -18.652 1.00 35.23 H new ATOM 0 HD1 TYR A 27 3.710 9.992 -15.165 1.00 21.20 H new ATOM 0 HD2 TYR A 27 1.173 10.199 -18.582 1.00 63.13 H new ATOM 0 HE1 TYR A 27 2.132 8.452 -14.085 1.00 24.12 H new ATOM 0 HE2 TYR A 27 -0.412 8.668 -17.500 1.00 15.21 H new ATOM 0 HH TYR A 27 -0.313 7.922 -14.215 1.00 43.54 H new ATOM 429 N GLU A 28 5.585 8.424 -16.879 1.00 22.00 N ATOM 430 CA GLU A 28 5.682 6.973 -16.977 1.00 12.22 C ATOM 431 C GLU A 28 4.678 6.297 -16.047 1.00 54.23 C ATOM 432 O GLU A 28 4.913 6.137 -14.849 1.00 61.15 O ATOM 433 CB GLU A 28 7.100 6.509 -16.638 1.00 64.41 C ATOM 434 CG GLU A 28 7.578 5.342 -17.484 1.00 42.12 C ATOM 435 CD GLU A 28 8.313 4.294 -16.671 1.00 45.22 C ATOM 436 OE1 GLU A 28 7.870 4.005 -15.540 1.00 35.45 O ATOM 437 OE2 GLU A 28 9.329 3.764 -17.165 1.00 15.41 O ATOM 0 H GLU A 28 5.990 8.817 -16.030 1.00 22.00 H new ATOM 0 HA GLU A 28 5.451 6.688 -18.003 1.00 12.22 H new ATOM 0 HB2 GLU A 28 7.787 7.345 -16.767 1.00 64.41 H new ATOM 0 HB3 GLU A 28 7.138 6.224 -15.587 1.00 64.41 H new ATOM 0 HG2 GLU A 28 6.722 4.880 -17.976 1.00 42.12 H new ATOM 0 HG3 GLU A 28 8.235 5.713 -18.270 1.00 42.12 H new ATOM 444 N PRO A 29 3.531 5.889 -16.611 1.00 63.22 N ATOM 445 CA PRO A 29 2.468 5.224 -15.852 1.00 62.33 C ATOM 446 C PRO A 29 2.864 3.820 -15.409 1.00 32.11 C ATOM 447 O PRO A 29 3.298 3.003 -16.220 1.00 74.51 O ATOM 448 CB PRO A 29 1.306 5.165 -16.846 1.00 61.13 C ATOM 449 CG PRO A 29 1.953 5.197 -18.188 1.00 31.12 C ATOM 450 CD PRO A 29 3.184 6.047 -18.034 1.00 34.34 C ATOM 0 HA PRO A 29 2.231 5.756 -14.930 1.00 62.33 H new ATOM 0 HB2 PRO A 29 0.716 4.258 -16.712 1.00 61.13 H new ATOM 0 HB3 PRO A 29 0.628 6.008 -16.713 1.00 61.13 H new ATOM 0 HG2 PRO A 29 2.212 4.192 -18.520 1.00 31.12 H new ATOM 0 HG3 PRO A 29 1.280 5.617 -18.936 1.00 31.12 H new ATOM 0 HD2 PRO A 29 3.990 5.708 -18.684 1.00 34.34 H new ATOM 0 HD3 PRO A 29 2.987 7.089 -18.287 1.00 34.34 H new ATOM 458 N GLY A 30 2.710 3.546 -14.117 1.00 14.44 N ATOM 459 CA GLY A 30 3.055 2.238 -13.591 1.00 21.45 C ATOM 460 C GLY A 30 4.320 2.265 -12.756 1.00 71.14 C ATOM 461 O GLY A 30 4.979 1.240 -12.581 1.00 72.45 O ATOM 0 H GLY A 30 2.353 4.206 -13.426 1.00 14.44 H new ATOM 0 HA2 GLY A 30 2.230 1.865 -12.984 1.00 21.45 H new ATOM 0 HA3 GLY A 30 3.184 1.540 -14.418 1.00 21.45 H new ATOM 465 N LYS A 31 4.663 3.441 -12.243 1.00 25.11 N ATOM 466 CA LYS A 31 5.859 3.600 -11.422 1.00 13.30 C ATOM 467 C LYS A 31 5.667 4.705 -10.390 1.00 22.54 C ATOM 468 O LYS A 31 5.333 5.837 -10.733 1.00 50.33 O ATOM 469 CB LYS A 31 7.069 3.916 -12.305 1.00 33.35 C ATOM 470 CG LYS A 31 8.176 4.657 -11.575 1.00 31.02 C ATOM 471 CD LYS A 31 9.441 4.735 -12.414 1.00 4.14 C ATOM 472 CE LYS A 31 10.646 4.198 -11.656 1.00 42.23 C ATOM 473 NZ LYS A 31 11.800 3.941 -12.561 1.00 43.14 N ATOM 0 H LYS A 31 4.130 4.299 -12.381 1.00 25.11 H new ATOM 0 HA LYS A 31 6.036 2.662 -10.895 1.00 13.30 H new ATOM 0 HB2 LYS A 31 7.469 2.985 -12.706 1.00 33.35 H new ATOM 0 HB3 LYS A 31 6.742 4.514 -13.155 1.00 33.35 H new ATOM 0 HG2 LYS A 31 7.840 5.664 -11.327 1.00 31.02 H new ATOM 0 HG3 LYS A 31 8.393 4.153 -10.633 1.00 31.02 H new ATOM 0 HD2 LYS A 31 9.305 4.166 -13.333 1.00 4.14 H new ATOM 0 HD3 LYS A 31 9.624 5.770 -12.704 1.00 4.14 H new ATOM 0 HE2 LYS A 31 10.939 4.913 -10.887 1.00 42.23 H new ATOM 0 HE3 LYS A 31 10.372 3.275 -11.145 1.00 42.23 H new ATOM 0 HZ1 LYS A 31 12.601 3.576 -12.007 1.00 43.14 H new ATOM 0 HZ2 LYS A 31 11.528 3.240 -13.280 1.00 43.14 H new ATOM 0 HZ3 LYS A 31 12.078 4.827 -13.029 1.00 43.14 H new ATOM 487 N GLU A 32 5.884 4.367 -9.121 1.00 41.25 N ATOM 488 CA GLU A 32 5.735 5.333 -8.038 1.00 53.23 C ATOM 489 C GLU A 32 6.455 6.637 -8.369 1.00 74.52 C ATOM 490 O GLU A 32 7.302 6.681 -9.262 1.00 61.43 O ATOM 491 CB GLU A 32 6.280 4.754 -6.731 1.00 2.00 C ATOM 492 CG GLU A 32 7.797 4.731 -6.661 1.00 61.21 C ATOM 493 CD GLU A 32 8.343 3.370 -6.277 1.00 35.23 C ATOM 494 OE1 GLU A 32 8.236 2.435 -7.099 1.00 61.54 O ATOM 495 OE2 GLU A 32 8.877 3.238 -5.156 1.00 25.22 O ATOM 0 H GLU A 32 6.163 3.434 -8.819 1.00 41.25 H new ATOM 0 HA GLU A 32 4.673 5.545 -7.918 1.00 53.23 H new ATOM 0 HB2 GLU A 32 5.895 5.339 -5.896 1.00 2.00 H new ATOM 0 HB3 GLU A 32 5.904 3.738 -6.609 1.00 2.00 H new ATOM 0 HG2 GLU A 32 8.206 5.023 -7.628 1.00 61.21 H new ATOM 0 HG3 GLU A 32 8.135 5.471 -5.936 1.00 61.21 H new ATOM 502 N TYR A 33 6.113 7.695 -7.644 1.00 74.52 N ATOM 503 CA TYR A 33 6.725 9.001 -7.862 1.00 14.24 C ATOM 504 C TYR A 33 6.936 9.731 -6.538 1.00 72.23 C ATOM 505 O TYR A 33 5.979 10.073 -5.846 1.00 3.24 O ATOM 506 CB TYR A 33 5.852 9.847 -8.789 1.00 52.54 C ATOM 507 CG TYR A 33 5.940 9.439 -10.243 1.00 1.13 C ATOM 508 CD1 TYR A 33 7.036 9.793 -11.020 1.00 13.32 C ATOM 509 CD2 TYR A 33 4.926 8.698 -10.838 1.00 14.53 C ATOM 510 CE1 TYR A 33 7.119 9.422 -12.347 1.00 75.13 C ATOM 511 CE2 TYR A 33 5.002 8.321 -12.166 1.00 4.31 C ATOM 512 CZ TYR A 33 6.100 8.686 -12.916 1.00 62.11 C ATOM 513 OH TYR A 33 6.180 8.313 -14.238 1.00 63.02 O ATOM 0 H TYR A 33 5.415 7.675 -6.900 1.00 74.52 H new ATOM 0 HA TYR A 33 7.697 8.846 -8.330 1.00 14.24 H new ATOM 0 HB2 TYR A 33 4.815 9.776 -8.462 1.00 52.54 H new ATOM 0 HB3 TYR A 33 6.144 10.893 -8.695 1.00 52.54 H new ATOM 0 HD1 TYR A 33 7.836 10.368 -10.578 1.00 13.32 H new ATOM 0 HD2 TYR A 33 4.064 8.412 -10.253 1.00 14.53 H new ATOM 0 HE1 TYR A 33 7.978 9.707 -12.937 1.00 75.13 H new ATOM 0 HE2 TYR A 33 4.206 7.744 -12.613 1.00 4.31 H new ATOM 0 HH TYR A 33 6.029 7.348 -14.315 1.00 63.02 H new ATOM 523 N ASN A 34 8.198 9.965 -6.195 1.00 62.12 N ATOM 524 CA ASN A 34 8.538 10.654 -4.955 1.00 11.11 C ATOM 525 C ASN A 34 8.416 12.165 -5.123 1.00 24.41 C ATOM 526 O ASN A 34 8.558 12.692 -6.226 1.00 33.34 O ATOM 527 CB ASN A 34 9.958 10.291 -4.518 1.00 54.03 C ATOM 528 CG ASN A 34 10.506 11.250 -3.478 1.00 51.55 C ATOM 529 OD1 ASN A 34 10.144 11.182 -2.304 1.00 75.45 O ATOM 530 ND2 ASN A 34 11.383 12.149 -3.908 1.00 65.24 N ATOM 0 H ASN A 34 9.002 9.688 -6.758 1.00 62.12 H new ATOM 0 HA ASN A 34 7.836 10.333 -4.185 1.00 11.11 H new ATOM 0 HB2 ASN A 34 9.963 9.279 -4.113 1.00 54.03 H new ATOM 0 HB3 ASN A 34 10.614 10.290 -5.389 1.00 54.03 H new ATOM 0 HD21 ASN A 34 11.786 12.821 -3.255 1.00 65.24 H new ATOM 0 HD22 ASN A 34 11.654 12.168 -4.891 1.00 65.24 H new ATOM 537 N GLN A 35 8.152 12.858 -4.019 1.00 63.44 N ATOM 538 CA GLN A 35 8.011 14.309 -4.043 1.00 44.14 C ATOM 539 C GLN A 35 9.180 14.958 -4.778 1.00 12.22 C ATOM 540 O GLN A 35 10.337 14.599 -4.562 1.00 70.34 O ATOM 541 CB GLN A 35 7.921 14.858 -2.619 1.00 5.12 C ATOM 542 CG GLN A 35 9.263 14.930 -1.908 1.00 22.02 C ATOM 543 CD GLN A 35 9.150 14.665 -0.420 1.00 11.22 C ATOM 544 OE1 GLN A 35 9.942 13.914 0.151 1.00 60.24 O ATOM 545 NE2 GLN A 35 8.162 15.283 0.219 1.00 74.34 N ATOM 0 H GLN A 35 8.032 12.438 -3.097 1.00 63.44 H new ATOM 0 HA GLN A 35 7.091 14.550 -4.576 1.00 44.14 H new ATOM 0 HB2 GLN A 35 7.482 15.855 -2.650 1.00 5.12 H new ATOM 0 HB3 GLN A 35 7.245 14.230 -2.039 1.00 5.12 H new ATOM 0 HG2 GLN A 35 9.944 14.204 -2.352 1.00 22.02 H new ATOM 0 HG3 GLN A 35 9.701 15.916 -2.065 1.00 22.02 H new ATOM 0 HE21 GLN A 35 7.529 15.897 -0.293 1.00 74.34 H new ATOM 0 HE22 GLN A 35 8.037 15.144 1.222 1.00 74.34 H new ATOM 554 N GLY A 36 8.869 15.914 -5.648 1.00 22.23 N ATOM 555 CA GLY A 36 9.905 16.596 -6.401 1.00 51.52 C ATOM 556 C GLY A 36 10.085 16.020 -7.792 1.00 73.43 C ATOM 557 O GLY A 36 10.663 16.664 -8.668 1.00 63.42 O ATOM 0 H GLY A 36 7.919 16.228 -5.845 1.00 22.23 H new ATOM 0 HA2 GLY A 36 9.656 17.654 -6.479 1.00 51.52 H new ATOM 0 HA3 GLY A 36 10.848 16.529 -5.858 1.00 51.52 H new ATOM 561 N ASP A 37 9.592 14.804 -7.995 1.00 1.43 N ATOM 562 CA ASP A 37 9.701 14.141 -9.290 1.00 2.11 C ATOM 563 C ASP A 37 8.969 14.931 -10.369 1.00 52.31 C ATOM 564 O ASP A 37 7.813 15.320 -10.192 1.00 32.22 O ATOM 565 CB ASP A 37 9.138 12.721 -9.208 1.00 55.43 C ATOM 566 CG ASP A 37 10.053 11.777 -8.454 1.00 70.15 C ATOM 567 OD1 ASP A 37 10.942 12.267 -7.726 1.00 11.32 O ATOM 568 OD2 ASP A 37 9.881 10.548 -8.592 1.00 11.32 O ATOM 0 H ASP A 37 9.113 14.257 -7.280 1.00 1.43 H new ATOM 0 HA ASP A 37 10.757 14.090 -9.557 1.00 2.11 H new ATOM 0 HB2 ASP A 37 8.165 12.747 -8.718 1.00 55.43 H new ATOM 0 HB3 ASP A 37 8.977 12.338 -10.216 1.00 55.43 H new ATOM 573 N ILE A 38 9.648 15.166 -11.487 1.00 23.41 N ATOM 574 CA ILE A 38 9.061 15.910 -12.595 1.00 62.41 C ATOM 575 C ILE A 38 9.050 15.077 -13.871 1.00 44.12 C ATOM 576 O ILE A 38 10.007 14.363 -14.168 1.00 34.00 O ATOM 577 CB ILE A 38 9.825 17.222 -12.858 1.00 51.43 C ATOM 578 CG1 ILE A 38 9.786 18.119 -11.619 1.00 40.10 C ATOM 579 CG2 ILE A 38 9.235 17.945 -14.060 1.00 34.31 C ATOM 580 CD1 ILE A 38 11.143 18.335 -10.987 1.00 3.21 C ATOM 0 H ILE A 38 10.605 14.852 -11.649 1.00 23.41 H new ATOM 0 HA ILE A 38 8.036 16.146 -12.310 1.00 62.41 H new ATOM 0 HB ILE A 38 10.866 16.982 -13.076 1.00 51.43 H new ATOM 0 HG12 ILE A 38 9.364 19.086 -11.893 1.00 40.10 H new ATOM 0 HG13 ILE A 38 9.117 17.677 -10.881 1.00 40.10 H new ATOM 0 HG21 ILE A 38 9.785 18.870 -14.234 1.00 34.31 H new ATOM 0 HG22 ILE A 38 9.310 17.307 -14.941 1.00 34.31 H new ATOM 0 HG23 ILE A 38 8.187 18.176 -13.867 1.00 34.31 H new ATOM 0 HD11 ILE A 38 11.039 18.980 -10.114 1.00 3.21 H new ATOM 0 HD12 ILE A 38 11.559 17.375 -10.681 1.00 3.21 H new ATOM 0 HD13 ILE A 38 11.810 18.806 -11.709 1.00 3.21 H new ATOM 592 N VAL A 39 7.959 15.174 -14.624 1.00 50.15 N ATOM 593 CA VAL A 39 7.823 14.431 -15.871 1.00 0.50 C ATOM 594 C VAL A 39 7.096 15.258 -16.927 1.00 32.13 C ATOM 595 O VAL A 39 6.437 16.247 -16.608 1.00 51.24 O ATOM 596 CB VAL A 39 7.062 13.109 -15.657 1.00 2.42 C ATOM 597 CG1 VAL A 39 7.630 12.353 -14.466 1.00 44.42 C ATOM 598 CG2 VAL A 39 5.576 13.374 -15.472 1.00 4.02 C ATOM 0 H VAL A 39 7.157 15.760 -14.392 1.00 50.15 H new ATOM 0 HA VAL A 39 8.832 14.209 -16.218 1.00 0.50 H new ATOM 0 HB VAL A 39 7.189 12.489 -16.544 1.00 2.42 H new ATOM 0 HG11 VAL A 39 7.080 11.422 -14.330 1.00 44.42 H new ATOM 0 HG12 VAL A 39 8.682 12.130 -14.644 1.00 44.42 H new ATOM 0 HG13 VAL A 39 7.536 12.964 -13.568 1.00 44.42 H new ATOM 0 HG21 VAL A 39 5.054 12.429 -15.322 1.00 4.02 H new ATOM 0 HG22 VAL A 39 5.426 14.013 -14.602 1.00 4.02 H new ATOM 0 HG23 VAL A 39 5.182 13.870 -16.359 1.00 4.02 H new ATOM 608 N GLU A 40 7.220 14.844 -18.184 1.00 63.31 N ATOM 609 CA GLU A 40 6.575 15.547 -19.286 1.00 42.11 C ATOM 610 C GLU A 40 5.329 14.800 -19.753 1.00 62.42 C ATOM 611 O GLU A 40 5.393 13.622 -20.102 1.00 11.11 O ATOM 612 CB GLU A 40 7.550 15.714 -20.454 1.00 43.42 C ATOM 613 CG GLU A 40 6.943 16.415 -21.658 1.00 51.42 C ATOM 614 CD GLU A 40 6.422 15.441 -22.697 1.00 42.33 C ATOM 615 OE1 GLU A 40 7.216 14.611 -23.185 1.00 72.42 O ATOM 616 OE2 GLU A 40 5.218 15.511 -23.022 1.00 53.30 O ATOM 0 H GLU A 40 7.761 14.026 -18.464 1.00 63.31 H new ATOM 0 HA GLU A 40 6.275 16.532 -18.929 1.00 42.11 H new ATOM 0 HB2 GLU A 40 8.418 16.280 -20.114 1.00 43.42 H new ATOM 0 HB3 GLU A 40 7.910 14.731 -20.759 1.00 43.42 H new ATOM 0 HG2 GLU A 40 6.128 17.058 -21.327 1.00 51.42 H new ATOM 0 HG3 GLU A 40 7.693 17.061 -22.114 1.00 51.42 H new ATOM 623 N TYR A 41 4.197 15.496 -19.756 1.00 34.42 N ATOM 624 CA TYR A 41 2.935 14.898 -20.177 1.00 41.10 C ATOM 625 C TYR A 41 2.125 15.876 -21.023 1.00 3.23 C ATOM 626 O TYR A 41 1.948 17.036 -20.652 1.00 50.22 O ATOM 627 CB TYR A 41 2.120 14.466 -18.957 1.00 41.02 C ATOM 628 CG TYR A 41 0.690 14.096 -19.284 1.00 33.44 C ATOM 629 CD1 TYR A 41 -0.295 15.070 -19.380 1.00 11.32 C ATOM 630 CD2 TYR A 41 0.327 12.771 -19.497 1.00 4.30 C ATOM 631 CE1 TYR A 41 -1.603 14.736 -19.679 1.00 35.35 C ATOM 632 CE2 TYR A 41 -0.978 12.429 -19.796 1.00 72.40 C ATOM 633 CZ TYR A 41 -1.938 13.414 -19.886 1.00 23.52 C ATOM 634 OH TYR A 41 -3.239 13.077 -20.183 1.00 41.42 O ATOM 0 H TYR A 41 4.127 16.473 -19.472 1.00 34.42 H new ATOM 0 HA TYR A 41 3.161 14.021 -20.784 1.00 41.10 H new ATOM 0 HB2 TYR A 41 2.609 13.612 -18.488 1.00 41.02 H new ATOM 0 HB3 TYR A 41 2.119 15.275 -18.226 1.00 41.02 H new ATOM 0 HD1 TYR A 41 -0.035 16.106 -19.218 1.00 11.32 H new ATOM 0 HD2 TYR A 41 1.077 11.997 -19.428 1.00 4.30 H new ATOM 0 HE1 TYR A 41 -2.358 15.505 -19.750 1.00 35.35 H new ATOM 0 HE2 TYR A 41 -1.244 11.395 -19.958 1.00 72.40 H new ATOM 0 HH TYR A 41 -3.307 12.106 -20.300 1.00 41.42 H new ATOM 644 N ASN A 42 1.636 15.398 -22.162 1.00 33.15 N ATOM 645 CA ASN A 42 0.844 16.227 -23.063 1.00 63.41 C ATOM 646 C ASN A 42 1.614 17.481 -23.466 1.00 72.31 C ATOM 647 O ASN A 42 1.023 18.517 -23.766 1.00 33.22 O ATOM 648 CB ASN A 42 -0.478 16.619 -22.398 1.00 40.14 C ATOM 649 CG ASN A 42 -1.449 17.255 -23.375 1.00 15.21 C ATOM 650 OD1 ASN A 42 -1.284 17.148 -24.590 1.00 61.32 O ATOM 651 ND2 ASN A 42 -2.469 17.921 -22.845 1.00 54.15 N ATOM 0 H ASN A 42 1.774 14.440 -22.483 1.00 33.15 H new ATOM 0 HA ASN A 42 0.634 15.646 -23.961 1.00 63.41 H new ATOM 0 HB2 ASN A 42 -0.937 15.734 -21.958 1.00 40.14 H new ATOM 0 HB3 ASN A 42 -0.279 17.314 -21.582 1.00 40.14 H new ATOM 0 HD21 ASN A 42 -3.155 18.370 -23.452 1.00 54.15 H new ATOM 0 HD22 ASN A 42 -2.566 17.984 -21.832 1.00 54.15 H new ATOM 658 N GLY A 43 2.941 17.378 -23.470 1.00 5.53 N ATOM 659 CA GLY A 43 3.772 18.510 -23.838 1.00 2.44 C ATOM 660 C GLY A 43 3.875 19.538 -22.729 1.00 23.20 C ATOM 661 O GLY A 43 4.174 20.706 -22.980 1.00 33.04 O ATOM 0 H GLY A 43 3.454 16.531 -23.225 1.00 5.53 H new ATOM 0 HA2 GLY A 43 4.770 18.156 -24.095 1.00 2.44 H new ATOM 0 HA3 GLY A 43 3.362 18.983 -24.731 1.00 2.44 H new ATOM 665 N LYS A 44 3.626 19.105 -21.498 1.00 4.31 N ATOM 666 CA LYS A 44 3.691 19.995 -20.344 1.00 52.44 C ATOM 667 C LYS A 44 4.684 19.473 -19.310 1.00 2.30 C ATOM 668 O LYS A 44 5.352 18.462 -19.532 1.00 62.53 O ATOM 669 CB LYS A 44 2.306 20.144 -19.710 1.00 74.43 C ATOM 670 CG LYS A 44 1.338 20.960 -20.548 1.00 53.33 C ATOM 671 CD LYS A 44 0.035 20.213 -20.777 1.00 3.44 C ATOM 672 CE LYS A 44 -1.110 21.169 -21.079 1.00 21.34 C ATOM 673 NZ LYS A 44 -1.589 21.036 -22.483 1.00 24.42 N ATOM 0 H LYS A 44 3.377 18.142 -21.273 1.00 4.31 H new ATOM 0 HA LYS A 44 4.032 20.972 -20.688 1.00 52.44 H new ATOM 0 HB2 LYS A 44 1.883 19.153 -19.544 1.00 74.43 H new ATOM 0 HB3 LYS A 44 2.412 20.614 -18.732 1.00 74.43 H new ATOM 0 HG2 LYS A 44 1.133 21.908 -20.050 1.00 53.33 H new ATOM 0 HG3 LYS A 44 1.796 21.197 -21.508 1.00 53.33 H new ATOM 0 HD2 LYS A 44 0.155 19.515 -21.605 1.00 3.44 H new ATOM 0 HD3 LYS A 44 -0.207 19.622 -19.894 1.00 3.44 H new ATOM 0 HE2 LYS A 44 -1.935 20.975 -20.394 1.00 21.34 H new ATOM 0 HE3 LYS A 44 -0.783 22.194 -20.902 1.00 21.34 H new ATOM 0 HZ1 LYS A 44 -1.814 21.977 -22.864 1.00 24.42 H new ATOM 0 HZ2 LYS A 44 -0.846 20.597 -23.063 1.00 24.42 H new ATOM 0 HZ3 LYS A 44 -2.442 20.441 -22.504 1.00 24.42 H new ATOM 687 N LEU A 45 4.773 20.166 -18.181 1.00 2.23 N ATOM 688 CA LEU A 45 5.681 19.771 -17.110 1.00 35.30 C ATOM 689 C LEU A 45 4.996 19.864 -15.751 1.00 14.50 C ATOM 690 O LEU A 45 4.461 20.909 -15.384 1.00 1.32 O ATOM 691 CB LEU A 45 6.931 20.653 -17.125 1.00 51.02 C ATOM 692 CG LEU A 45 8.098 20.152 -17.977 1.00 53.30 C ATOM 693 CD1 LEU A 45 9.267 21.121 -17.905 1.00 63.32 C ATOM 694 CD2 LEU A 45 8.526 18.762 -17.530 1.00 62.43 C ATOM 0 H LEU A 45 4.227 21.005 -17.983 1.00 2.23 H new ATOM 0 HA LEU A 45 5.972 18.734 -17.278 1.00 35.30 H new ATOM 0 HB2 LEU A 45 6.648 21.644 -17.480 1.00 51.02 H new ATOM 0 HB3 LEU A 45 7.281 20.770 -16.099 1.00 51.02 H new ATOM 0 HG LEU A 45 7.767 20.093 -19.014 1.00 53.30 H new ATOM 0 HD11 LEU A 45 10.088 20.747 -18.517 1.00 63.32 H new ATOM 0 HD12 LEU A 45 8.954 22.097 -18.275 1.00 63.32 H new ATOM 0 HD13 LEU A 45 9.599 21.214 -16.871 1.00 63.32 H new ATOM 0 HD21 LEU A 45 9.357 18.421 -18.147 1.00 62.43 H new ATOM 0 HD22 LEU A 45 8.839 18.796 -16.486 1.00 62.43 H new ATOM 0 HD23 LEU A 45 7.689 18.072 -17.636 1.00 62.43 H new ATOM 706 N TYR A 46 5.018 18.763 -15.007 1.00 53.32 N ATOM 707 CA TYR A 46 4.398 18.719 -13.688 1.00 52.24 C ATOM 708 C TYR A 46 5.372 18.178 -12.647 1.00 35.05 C ATOM 709 O TYR A 46 6.300 17.437 -12.972 1.00 13.41 O ATOM 710 CB TYR A 46 3.136 17.854 -13.723 1.00 71.54 C ATOM 711 CG TYR A 46 2.132 18.289 -14.766 1.00 24.20 C ATOM 712 CD1 TYR A 46 1.182 19.262 -14.481 1.00 33.25 C ATOM 713 CD2 TYR A 46 2.134 17.728 -16.038 1.00 21.44 C ATOM 714 CE1 TYR A 46 0.262 19.662 -15.431 1.00 12.34 C ATOM 715 CE2 TYR A 46 1.219 18.123 -16.994 1.00 24.04 C ATOM 716 CZ TYR A 46 0.284 19.090 -16.685 1.00 20.01 C ATOM 717 OH TYR A 46 -0.630 19.486 -17.635 1.00 22.34 O ATOM 0 H TYR A 46 5.459 17.889 -15.295 1.00 53.32 H new ATOM 0 HA TYR A 46 4.124 19.736 -13.408 1.00 52.24 H new ATOM 0 HB2 TYR A 46 3.420 16.819 -13.914 1.00 71.54 H new ATOM 0 HB3 TYR A 46 2.662 17.878 -12.742 1.00 71.54 H new ATOM 0 HD1 TYR A 46 1.162 19.713 -13.500 1.00 33.25 H new ATOM 0 HD2 TYR A 46 2.864 16.970 -16.283 1.00 21.44 H new ATOM 0 HE1 TYR A 46 -0.471 20.419 -15.192 1.00 12.34 H new ATOM 0 HE2 TYR A 46 1.235 17.678 -17.978 1.00 24.04 H new ATOM 0 HH TYR A 46 -0.842 20.435 -17.510 1.00 22.34 H new ATOM 727 N LYS A 47 5.152 18.550 -11.391 1.00 43.41 N ATOM 728 CA LYS A 47 6.007 18.102 -10.298 1.00 74.21 C ATOM 729 C LYS A 47 5.172 17.605 -9.123 1.00 20.13 C ATOM 730 O LYS A 47 4.395 18.359 -8.538 1.00 45.12 O ATOM 731 CB LYS A 47 6.925 19.239 -9.842 1.00 4.14 C ATOM 732 CG LYS A 47 7.641 18.954 -8.533 1.00 30.30 C ATOM 733 CD LYS A 47 9.031 19.565 -8.514 1.00 64.13 C ATOM 734 CE LYS A 47 9.072 20.832 -7.673 1.00 30.13 C ATOM 735 NZ LYS A 47 10.438 21.424 -7.626 1.00 33.43 N ATOM 0 H LYS A 47 4.388 19.162 -11.104 1.00 43.41 H new ATOM 0 HA LYS A 47 6.617 17.275 -10.662 1.00 74.21 H new ATOM 0 HB2 LYS A 47 7.666 19.430 -10.618 1.00 4.14 H new ATOM 0 HB3 LYS A 47 6.336 20.149 -9.733 1.00 4.14 H new ATOM 0 HG2 LYS A 47 7.056 19.352 -7.703 1.00 30.30 H new ATOM 0 HG3 LYS A 47 7.714 17.877 -8.384 1.00 30.30 H new ATOM 0 HD2 LYS A 47 9.742 18.841 -8.117 1.00 64.13 H new ATOM 0 HD3 LYS A 47 9.343 19.793 -9.533 1.00 64.13 H new ATOM 0 HE2 LYS A 47 8.374 21.562 -8.082 1.00 30.13 H new ATOM 0 HE3 LYS A 47 8.739 20.606 -6.660 1.00 30.13 H new ATOM 0 HZ1 LYS A 47 10.423 22.285 -7.043 1.00 33.43 H new ATOM 0 HZ2 LYS A 47 11.100 20.737 -7.212 1.00 33.43 H new ATOM 0 HZ3 LYS A 47 10.746 21.664 -8.590 1.00 33.43 H new ATOM 749 N ALA A 48 5.339 16.332 -8.780 1.00 2.40 N ATOM 750 CA ALA A 48 4.603 15.737 -7.672 1.00 34.24 C ATOM 751 C ALA A 48 4.948 16.421 -6.353 1.00 12.22 C ATOM 752 O ALA A 48 6.088 16.362 -5.890 1.00 42.52 O ATOM 753 CB ALA A 48 4.894 14.245 -7.587 1.00 5.14 C ATOM 0 H ALA A 48 5.978 15.693 -9.254 1.00 2.40 H new ATOM 0 HA ALA A 48 3.538 15.879 -7.857 1.00 34.24 H new ATOM 0 HB1 ALA A 48 4.338 13.813 -6.755 1.00 5.14 H new ATOM 0 HB2 ALA A 48 4.591 13.762 -8.516 1.00 5.14 H new ATOM 0 HB3 ALA A 48 5.961 14.091 -7.429 1.00 5.14 H new ATOM 759 N LYS A 49 3.956 17.070 -5.752 1.00 73.44 N ATOM 760 CA LYS A 49 4.154 17.765 -4.486 1.00 63.41 C ATOM 761 C LYS A 49 4.645 16.804 -3.408 1.00 62.23 C ATOM 762 O LYS A 49 5.596 17.102 -2.684 1.00 0.53 O ATOM 763 CB LYS A 49 2.851 18.429 -4.036 1.00 2.31 C ATOM 764 CG LYS A 49 2.149 19.201 -5.140 1.00 51.12 C ATOM 765 CD LYS A 49 1.196 20.241 -4.576 1.00 22.02 C ATOM 766 CE LYS A 49 1.272 21.548 -5.352 1.00 14.15 C ATOM 767 NZ LYS A 49 0.709 22.687 -4.576 1.00 41.14 N ATOM 0 H LYS A 49 3.007 17.129 -6.122 1.00 73.44 H new ATOM 0 HA LYS A 49 4.913 18.532 -4.637 1.00 63.41 H new ATOM 0 HB2 LYS A 49 2.176 17.663 -3.654 1.00 2.31 H new ATOM 0 HB3 LYS A 49 3.065 19.107 -3.210 1.00 2.31 H new ATOM 0 HG2 LYS A 49 2.891 19.691 -5.771 1.00 51.12 H new ATOM 0 HG3 LYS A 49 1.598 18.508 -5.775 1.00 51.12 H new ATOM 0 HD2 LYS A 49 0.176 19.857 -4.608 1.00 22.02 H new ATOM 0 HD3 LYS A 49 1.435 20.424 -3.528 1.00 22.02 H new ATOM 0 HE2 LYS A 49 2.311 21.760 -5.606 1.00 14.15 H new ATOM 0 HE3 LYS A 49 0.729 21.445 -6.291 1.00 14.15 H new ATOM 0 HZ1 LYS A 49 0.779 23.559 -5.139 1.00 41.14 H new ATOM 0 HZ2 LYS A 49 -0.289 22.497 -4.355 1.00 41.14 H new ATOM 0 HZ3 LYS A 49 1.243 22.802 -3.691 1.00 41.14 H new ATOM 781 N TYR A 50 3.992 15.652 -3.308 1.00 23.13 N ATOM 782 CA TYR A 50 4.362 14.648 -2.317 1.00 72.13 C ATOM 783 C TYR A 50 4.216 13.241 -2.887 1.00 34.01 C ATOM 784 O TYR A 50 3.707 13.057 -3.993 1.00 20.12 O ATOM 785 CB TYR A 50 3.497 14.794 -1.064 1.00 73.42 C ATOM 786 CG TYR A 50 2.037 15.045 -1.362 1.00 40.44 C ATOM 787 CD1 TYR A 50 1.297 14.146 -2.120 1.00 12.15 C ATOM 788 CD2 TYR A 50 1.395 16.182 -0.885 1.00 51.34 C ATOM 789 CE1 TYR A 50 -0.038 14.372 -2.396 1.00 52.00 C ATOM 790 CE2 TYR A 50 0.061 16.416 -1.155 1.00 35.11 C ATOM 791 CZ TYR A 50 -0.651 15.508 -1.911 1.00 42.43 C ATOM 792 OH TYR A 50 -1.981 15.736 -2.182 1.00 73.41 O ATOM 0 H TYR A 50 3.204 15.390 -3.901 1.00 23.13 H new ATOM 0 HA TYR A 50 5.407 14.806 -2.050 1.00 72.13 H new ATOM 0 HB2 TYR A 50 3.586 13.889 -0.464 1.00 73.42 H new ATOM 0 HB3 TYR A 50 3.882 15.616 -0.460 1.00 73.42 H new ATOM 0 HD1 TYR A 50 1.774 13.255 -2.500 1.00 12.15 H new ATOM 0 HD2 TYR A 50 1.949 16.895 -0.293 1.00 51.34 H new ATOM 0 HE1 TYR A 50 -0.598 13.663 -2.988 1.00 52.00 H new ATOM 0 HE2 TYR A 50 -0.422 17.305 -0.776 1.00 35.11 H new ATOM 0 HH TYR A 50 -2.305 16.478 -1.629 1.00 73.41 H new ATOM 802 N TRP A 51 4.667 12.251 -2.125 1.00 53.43 N ATOM 803 CA TRP A 51 4.587 10.859 -2.554 1.00 24.25 C ATOM 804 C TRP A 51 3.178 10.514 -3.025 1.00 73.22 C ATOM 805 O TRP A 51 2.237 10.484 -2.232 1.00 72.42 O ATOM 806 CB TRP A 51 4.998 9.928 -1.411 1.00 70.12 C ATOM 807 CG TRP A 51 5.759 8.721 -1.873 1.00 5.32 C ATOM 808 CD1 TRP A 51 7.053 8.685 -2.305 1.00 74.40 C ATOM 809 CD2 TRP A 51 5.269 7.378 -1.950 1.00 21.34 C ATOM 810 NE1 TRP A 51 7.399 7.398 -2.646 1.00 44.12 N ATOM 811 CE2 TRP A 51 6.322 6.578 -2.437 1.00 24.24 C ATOM 812 CE3 TRP A 51 4.045 6.773 -1.654 1.00 32.43 C ATOM 813 CZ2 TRP A 51 6.184 5.207 -2.634 1.00 22.51 C ATOM 814 CZ3 TRP A 51 3.911 5.411 -1.850 1.00 1.04 C ATOM 815 CH2 TRP A 51 4.975 4.641 -2.335 1.00 15.14 C ATOM 0 H TRP A 51 5.092 12.386 -1.207 1.00 53.43 H new ATOM 0 HA TRP A 51 5.273 10.722 -3.390 1.00 24.25 H new ATOM 0 HB2 TRP A 51 5.609 10.484 -0.701 1.00 70.12 H new ATOM 0 HB3 TRP A 51 4.105 9.603 -0.877 1.00 70.12 H new ATOM 0 HD1 TRP A 51 7.709 9.541 -2.370 1.00 74.40 H new ATOM 0 HE1 TRP A 51 8.310 7.102 -2.997 1.00 44.12 H new ATOM 0 HE3 TRP A 51 3.219 7.359 -1.279 1.00 32.43 H new ATOM 0 HZ2 TRP A 51 7.003 4.611 -3.010 1.00 22.51 H new ATOM 0 HZ3 TRP A 51 2.969 4.933 -1.625 1.00 1.04 H new ATOM 0 HH2 TRP A 51 4.839 3.579 -2.476 1.00 15.14 H new ATOM 826 N THR A 52 3.040 10.256 -4.321 1.00 13.53 N ATOM 827 CA THR A 52 1.746 9.914 -4.899 1.00 22.13 C ATOM 828 C THR A 52 1.911 9.227 -6.249 1.00 15.53 C ATOM 829 O THR A 52 2.844 9.519 -6.997 1.00 35.44 O ATOM 830 CB THR A 52 0.862 11.163 -5.075 1.00 20.40 C ATOM 831 OG1 THR A 52 0.632 11.783 -3.805 1.00 73.12 O ATOM 832 CG2 THR A 52 -0.468 10.798 -5.715 1.00 3.43 C ATOM 0 H THR A 52 3.809 10.277 -4.991 1.00 13.53 H new ATOM 0 HA THR A 52 1.260 9.229 -4.204 1.00 22.13 H new ATOM 0 HB THR A 52 1.383 11.861 -5.730 1.00 20.40 H new ATOM 0 HG1 THR A 52 0.721 12.755 -3.894 1.00 73.12 H new ATOM 0 HG21 THR A 52 -1.075 11.696 -5.829 1.00 3.43 H new ATOM 0 HG22 THR A 52 -0.291 10.353 -6.694 1.00 3.43 H new ATOM 0 HG23 THR A 52 -0.993 10.083 -5.081 1.00 3.43 H new ATOM 840 N THR A 53 0.996 8.313 -6.558 1.00 51.31 N ATOM 841 CA THR A 53 1.040 7.584 -7.820 1.00 1.14 C ATOM 842 C THR A 53 -0.244 7.787 -8.617 1.00 33.32 C ATOM 843 O THR A 53 -1.297 7.258 -8.262 1.00 1.13 O ATOM 844 CB THR A 53 1.255 6.076 -7.590 1.00 52.43 C ATOM 845 OG1 THR A 53 0.084 5.498 -7.003 1.00 64.30 O ATOM 846 CG2 THR A 53 2.455 5.832 -6.688 1.00 43.31 C ATOM 0 H THR A 53 0.216 8.060 -5.952 1.00 51.31 H new ATOM 0 HA THR A 53 1.882 7.982 -8.386 1.00 1.14 H new ATOM 0 HB THR A 53 1.445 5.607 -8.555 1.00 52.43 H new ATOM 0 HG1 THR A 53 -0.660 6.134 -7.063 1.00 64.30 H new ATOM 0 HG21 THR A 53 2.587 4.760 -6.540 1.00 43.31 H new ATOM 0 HG22 THR A 53 3.350 6.247 -7.152 1.00 43.31 H new ATOM 0 HG23 THR A 53 2.290 6.314 -5.724 1.00 43.31 H new ATOM 854 N SER A 54 -0.149 8.555 -9.698 1.00 31.22 N ATOM 855 CA SER A 54 -1.304 8.831 -10.544 1.00 33.34 C ATOM 856 C SER A 54 -0.929 9.772 -11.685 1.00 54.20 C ATOM 857 O SER A 54 -0.015 10.589 -11.575 1.00 30.32 O ATOM 858 CB SER A 54 -2.436 9.440 -9.716 1.00 24.35 C ATOM 859 OG SER A 54 -3.452 8.487 -9.460 1.00 51.50 O ATOM 0 H SER A 54 0.716 8.997 -10.008 1.00 31.22 H new ATOM 0 HA SER A 54 -1.644 7.888 -10.971 1.00 33.34 H new ATOM 0 HB2 SER A 54 -2.039 9.815 -8.773 1.00 24.35 H new ATOM 0 HB3 SER A 54 -2.859 10.294 -10.246 1.00 24.35 H new ATOM 0 HG SER A 54 -3.074 7.732 -8.963 1.00 51.50 H new ATOM 865 N PRO A 55 -1.652 9.655 -12.808 1.00 71.04 N ATOM 866 CA PRO A 55 -1.415 10.487 -13.993 1.00 1.01 C ATOM 867 C PRO A 55 -1.816 11.940 -13.769 1.00 4.41 C ATOM 868 O PRO A 55 -2.687 12.252 -12.956 1.00 11.21 O ATOM 869 CB PRO A 55 -2.304 9.845 -15.061 1.00 34.12 C ATOM 870 CG PRO A 55 -3.387 9.166 -14.295 1.00 32.33 C ATOM 871 CD PRO A 55 -2.757 8.702 -13.011 1.00 30.44 C ATOM 0 HA PRO A 55 -0.359 10.522 -14.263 1.00 1.01 H new ATOM 0 HB2 PRO A 55 -2.710 10.594 -15.741 1.00 34.12 H new ATOM 0 HB3 PRO A 55 -1.743 9.134 -15.668 1.00 34.12 H new ATOM 0 HG2 PRO A 55 -4.214 9.849 -14.100 1.00 32.33 H new ATOM 0 HG3 PRO A 55 -3.794 8.325 -14.856 1.00 32.33 H new ATOM 0 HD2 PRO A 55 -3.466 8.727 -12.184 1.00 30.44 H new ATOM 0 HD3 PRO A 55 -2.394 7.677 -13.089 1.00 30.44 H new ATOM 879 N PRO A 56 -1.168 12.854 -14.507 1.00 63.30 N ATOM 880 CA PRO A 56 -1.442 14.291 -14.407 1.00 42.02 C ATOM 881 C PRO A 56 -2.808 14.661 -14.972 1.00 5.14 C ATOM 882 O PRO A 56 -3.208 14.170 -16.027 1.00 52.44 O ATOM 883 CB PRO A 56 -0.327 14.923 -15.245 1.00 1.10 C ATOM 884 CG PRO A 56 0.065 13.863 -16.214 1.00 74.42 C ATOM 885 CD PRO A 56 -0.119 12.555 -15.495 1.00 52.13 C ATOM 0 HA PRO A 56 -1.462 14.632 -13.372 1.00 42.02 H new ATOM 0 HB2 PRO A 56 -0.677 15.819 -15.758 1.00 1.10 H new ATOM 0 HB3 PRO A 56 0.516 15.221 -14.622 1.00 1.10 H new ATOM 0 HG2 PRO A 56 -0.554 13.906 -17.110 1.00 74.42 H new ATOM 0 HG3 PRO A 56 1.099 13.990 -16.534 1.00 74.42 H new ATOM 0 HD2 PRO A 56 -0.424 11.761 -16.177 1.00 52.13 H new ATOM 0 HD3 PRO A 56 0.803 12.227 -15.015 1.00 52.13 H new ATOM 893 N SER A 57 -3.522 15.530 -14.263 1.00 61.34 N ATOM 894 CA SER A 57 -4.846 15.964 -14.692 1.00 53.03 C ATOM 895 C SER A 57 -5.439 16.961 -13.702 1.00 51.33 C ATOM 896 O SER A 57 -5.509 18.159 -13.977 1.00 50.21 O ATOM 897 CB SER A 57 -5.778 14.759 -14.840 1.00 74.23 C ATOM 898 OG SER A 57 -7.133 15.167 -14.901 1.00 43.30 O ATOM 0 H SER A 57 -3.205 15.948 -13.388 1.00 61.34 H new ATOM 0 HA SER A 57 -4.744 16.456 -15.659 1.00 53.03 H new ATOM 0 HB2 SER A 57 -5.521 14.205 -15.743 1.00 74.23 H new ATOM 0 HB3 SER A 57 -5.637 14.081 -13.999 1.00 74.23 H new ATOM 0 HG SER A 57 -7.708 14.379 -14.997 1.00 43.30 H new ATOM 904 N ASP A 58 -5.865 16.458 -12.550 1.00 22.54 N ATOM 905 CA ASP A 58 -6.451 17.304 -11.516 1.00 51.30 C ATOM 906 C ASP A 58 -5.983 16.872 -10.129 1.00 12.42 C ATOM 907 O ASP A 58 -6.208 15.735 -9.714 1.00 50.33 O ATOM 908 CB ASP A 58 -7.979 17.253 -11.591 1.00 72.32 C ATOM 909 CG ASP A 58 -8.610 18.626 -11.473 1.00 24.34 C ATOM 910 OD1 ASP A 58 -8.037 19.592 -12.019 1.00 1.41 O ATOM 911 OD2 ASP A 58 -9.678 18.735 -10.833 1.00 74.31 O ATOM 0 H ASP A 58 -5.816 15.468 -12.308 1.00 22.54 H new ATOM 0 HA ASP A 58 -6.120 18.328 -11.689 1.00 51.30 H new ATOM 0 HB2 ASP A 58 -8.279 16.799 -12.535 1.00 72.32 H new ATOM 0 HB3 ASP A 58 -8.358 16.612 -10.795 1.00 72.32 H new ATOM 916 N ASP A 59 -5.332 17.786 -9.420 1.00 31.23 N ATOM 917 CA ASP A 59 -4.832 17.500 -8.080 1.00 62.53 C ATOM 918 C ASP A 59 -5.625 18.269 -7.028 1.00 25.10 C ATOM 919 O ASP A 59 -5.214 19.331 -6.560 1.00 24.23 O ATOM 920 CB ASP A 59 -3.348 17.857 -7.979 1.00 30.41 C ATOM 921 CG ASP A 59 -2.957 18.979 -8.920 1.00 63.34 C ATOM 922 OD1 ASP A 59 -2.758 18.703 -10.121 1.00 44.22 O ATOM 923 OD2 ASP A 59 -2.849 20.134 -8.454 1.00 10.11 O ATOM 0 H ASP A 59 -5.138 18.731 -9.750 1.00 31.23 H new ATOM 0 HA ASP A 59 -4.955 16.433 -7.894 1.00 62.53 H new ATOM 0 HB2 ASP A 59 -3.116 18.149 -6.955 1.00 30.41 H new ATOM 0 HB3 ASP A 59 -2.749 16.974 -8.202 1.00 30.41 H new ATOM 928 N PRO A 60 -6.790 17.723 -6.648 1.00 42.23 N ATOM 929 CA PRO A 60 -7.665 18.342 -5.647 1.00 53.43 C ATOM 930 C PRO A 60 -7.070 18.290 -4.245 1.00 30.21 C ATOM 931 O PRO A 60 -7.544 18.969 -3.333 1.00 73.24 O ATOM 932 CB PRO A 60 -8.939 17.496 -5.721 1.00 24.01 C ATOM 933 CG PRO A 60 -8.487 16.173 -6.234 1.00 64.44 C ATOM 934 CD PRO A 60 -7.341 16.460 -7.165 1.00 2.32 C ATOM 0 HA PRO A 60 -7.828 19.401 -5.846 1.00 53.43 H new ATOM 0 HB2 PRO A 60 -9.409 17.401 -4.742 1.00 24.01 H new ATOM 0 HB3 PRO A 60 -9.676 17.947 -6.386 1.00 24.01 H new ATOM 0 HG2 PRO A 60 -8.173 15.524 -5.417 1.00 64.44 H new ATOM 0 HG3 PRO A 60 -9.295 15.660 -6.756 1.00 64.44 H new ATOM 0 HD2 PRO A 60 -6.600 15.661 -7.148 1.00 2.32 H new ATOM 0 HD3 PRO A 60 -7.677 16.561 -8.197 1.00 2.32 H new ATOM 942 N TYR A 61 -6.030 17.481 -4.078 1.00 13.43 N ATOM 943 CA TYR A 61 -5.372 17.339 -2.785 1.00 15.24 C ATOM 944 C TYR A 61 -3.954 17.897 -2.831 1.00 41.13 C ATOM 945 O TYR A 61 -3.262 17.952 -1.815 1.00 52.52 O ATOM 946 CB TYR A 61 -5.339 15.868 -2.365 1.00 13.42 C ATOM 947 CG TYR A 61 -5.463 14.904 -3.523 1.00 54.43 C ATOM 948 CD1 TYR A 61 -4.445 14.780 -4.461 1.00 34.02 C ATOM 949 CD2 TYR A 61 -6.597 14.117 -3.679 1.00 0.00 C ATOM 950 CE1 TYR A 61 -4.555 13.901 -5.521 1.00 74.02 C ATOM 951 CE2 TYR A 61 -6.714 13.235 -4.736 1.00 12.51 C ATOM 952 CZ TYR A 61 -5.691 13.131 -5.655 1.00 31.34 C ATOM 953 OH TYR A 61 -5.803 12.253 -6.708 1.00 54.11 O ATOM 0 H TYR A 61 -5.624 16.913 -4.822 1.00 13.43 H new ATOM 0 HA TYR A 61 -5.943 17.908 -2.051 1.00 15.24 H new ATOM 0 HB2 TYR A 61 -4.406 15.671 -1.837 1.00 13.42 H new ATOM 0 HB3 TYR A 61 -6.149 15.682 -1.660 1.00 13.42 H new ATOM 0 HD1 TYR A 61 -3.553 15.381 -4.360 1.00 34.02 H new ATOM 0 HD2 TYR A 61 -7.401 14.196 -2.962 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -3.755 13.817 -6.242 1.00 74.02 H new ATOM 0 HE2 TYR A 61 -7.602 12.630 -4.842 1.00 12.51 H new ATOM 0 HH TYR A 61 -6.664 11.787 -6.655 1.00 54.11 H new ATOM 963 N GLY A 62 -3.527 18.314 -4.020 1.00 31.32 N ATOM 964 CA GLY A 62 -2.194 18.864 -4.178 1.00 45.43 C ATOM 965 C GLY A 62 -1.142 17.790 -4.373 1.00 51.12 C ATOM 966 O GLY A 62 -0.111 17.794 -3.702 1.00 74.13 O ATOM 0 H GLY A 62 -4.081 18.280 -4.876 1.00 31.32 H new ATOM 0 HA2 GLY A 62 -2.182 19.539 -5.034 1.00 45.43 H new ATOM 0 HA3 GLY A 62 -1.943 19.458 -3.299 1.00 45.43 H new ATOM 970 N SER A 63 -1.404 16.868 -5.294 1.00 5.43 N ATOM 971 CA SER A 63 -0.475 15.779 -5.571 1.00 64.14 C ATOM 972 C SER A 63 0.487 16.158 -6.693 1.00 44.01 C ATOM 973 O SER A 63 1.526 15.524 -6.876 1.00 64.32 O ATOM 974 CB SER A 63 -1.241 14.510 -5.948 1.00 21.14 C ATOM 975 OG SER A 63 -1.849 14.640 -7.221 1.00 41.10 O ATOM 0 H SER A 63 -2.252 16.854 -5.861 1.00 5.43 H new ATOM 0 HA SER A 63 0.104 15.590 -4.667 1.00 64.14 H new ATOM 0 HB2 SER A 63 -0.561 13.659 -5.952 1.00 21.14 H new ATOM 0 HB3 SER A 63 -2.004 14.305 -5.197 1.00 21.14 H new ATOM 0 HG SER A 63 -2.194 13.769 -7.509 1.00 41.10 H new ATOM 981 N TRP A 64 0.132 17.196 -7.442 1.00 3.05 N ATOM 982 CA TRP A 64 0.962 17.661 -8.547 1.00 41.21 C ATOM 983 C TRP A 64 1.057 19.183 -8.554 1.00 51.10 C ATOM 984 O TRP A 64 0.211 19.869 -7.982 1.00 33.51 O ATOM 985 CB TRP A 64 0.397 17.167 -9.880 1.00 44.21 C ATOM 986 CG TRP A 64 0.780 15.754 -10.200 1.00 15.30 C ATOM 987 CD1 TRP A 64 0.011 14.638 -10.032 1.00 32.14 C ATOM 988 CD2 TRP A 64 2.027 15.306 -10.743 1.00 21.12 C ATOM 989 NE1 TRP A 64 0.705 13.523 -10.437 1.00 24.45 N ATOM 990 CE2 TRP A 64 1.943 13.907 -10.878 1.00 35.43 C ATOM 991 CE3 TRP A 64 3.204 15.951 -11.129 1.00 71.44 C ATOM 992 CZ2 TRP A 64 2.995 13.144 -11.381 1.00 11.43 C ATOM 993 CZ3 TRP A 64 4.247 15.193 -11.628 1.00 50.40 C ATOM 994 CH2 TRP A 64 4.136 13.801 -11.751 1.00 44.43 C ATOM 0 H TRP A 64 -0.725 17.731 -7.304 1.00 3.05 H new ATOM 0 HA TRP A 64 1.964 17.254 -8.412 1.00 41.21 H new ATOM 0 HB2 TRP A 64 -0.690 17.245 -9.857 1.00 44.21 H new ATOM 0 HB3 TRP A 64 0.747 17.821 -10.679 1.00 44.21 H new ATOM 0 HD1 TRP A 64 -0.995 14.632 -9.639 1.00 32.14 H new ATOM 0 HE1 TRP A 64 0.355 12.565 -10.413 1.00 24.45 H new ATOM 0 HE3 TRP A 64 3.298 17.023 -11.039 1.00 71.44 H new ATOM 0 HZ2 TRP A 64 2.912 12.071 -11.475 1.00 11.43 H new ATOM 0 HZ3 TRP A 64 5.162 15.681 -11.928 1.00 50.40 H new ATOM 0 HH2 TRP A 64 4.968 13.236 -12.146 1.00 44.43 H new ATOM 1005 N GLU A 65 2.092 19.704 -9.206 1.00 32.31 N ATOM 1006 CA GLU A 65 2.297 21.145 -9.286 1.00 31.34 C ATOM 1007 C GLU A 65 2.753 21.553 -10.683 1.00 43.14 C ATOM 1008 O GLU A 65 3.760 21.057 -11.189 1.00 12.51 O ATOM 1009 CB GLU A 65 3.328 21.595 -8.249 1.00 32.24 C ATOM 1010 CG GLU A 65 3.213 23.062 -7.872 1.00 25.51 C ATOM 1011 CD GLU A 65 4.172 23.457 -6.765 1.00 1.43 C ATOM 1012 OE1 GLU A 65 5.085 22.663 -6.459 1.00 64.21 O ATOM 1013 OE2 GLU A 65 4.007 24.561 -6.205 1.00 22.14 O ATOM 0 H GLU A 65 2.801 19.150 -9.686 1.00 32.31 H new ATOM 0 HA GLU A 65 1.345 21.633 -9.076 1.00 31.34 H new ATOM 0 HB2 GLU A 65 3.216 20.988 -7.351 1.00 32.24 H new ATOM 0 HB3 GLU A 65 4.328 21.406 -8.638 1.00 32.24 H new ATOM 0 HG2 GLU A 65 3.407 23.676 -8.752 1.00 25.51 H new ATOM 0 HG3 GLU A 65 2.192 23.273 -7.555 1.00 25.51 H new ATOM 1020 N TYR A 66 2.005 22.461 -11.301 1.00 11.20 N ATOM 1021 CA TYR A 66 2.330 22.935 -12.642 1.00 34.11 C ATOM 1022 C TYR A 66 3.586 23.801 -12.624 1.00 23.12 C ATOM 1023 O TYR A 66 3.583 24.908 -12.083 1.00 52.45 O ATOM 1024 CB TYR A 66 1.158 23.726 -13.224 1.00 0.22 C ATOM 1025 CG TYR A 66 0.730 23.255 -14.595 1.00 32.14 C ATOM 1026 CD1 TYR A 66 1.671 22.884 -15.548 1.00 10.11 C ATOM 1027 CD2 TYR A 66 -0.614 23.181 -14.938 1.00 32.32 C ATOM 1028 CE1 TYR A 66 1.285 22.453 -16.804 1.00 24.15 C ATOM 1029 CE2 TYR A 66 -1.010 22.750 -16.189 1.00 61.11 C ATOM 1030 CZ TYR A 66 -0.057 22.388 -17.118 1.00 10.00 C ATOM 1031 OH TYR A 66 -0.447 21.959 -18.367 1.00 64.30 O ATOM 0 H TYR A 66 1.170 22.883 -10.895 1.00 11.20 H new ATOM 0 HA TYR A 66 2.520 22.066 -13.271 1.00 34.11 H new ATOM 0 HB2 TYR A 66 0.309 23.655 -12.544 1.00 0.22 H new ATOM 0 HB3 TYR A 66 1.434 24.779 -13.281 1.00 0.22 H new ATOM 0 HD1 TYR A 66 2.722 22.933 -15.303 1.00 10.11 H new ATOM 0 HD2 TYR A 66 -1.363 23.466 -14.214 1.00 32.32 H new ATOM 0 HE1 TYR A 66 2.029 22.169 -17.534 1.00 24.15 H new ATOM 0 HE2 TYR A 66 -2.059 22.697 -16.438 1.00 61.11 H new ATOM 0 HH TYR A 66 -1.425 21.971 -18.426 1.00 64.30 H new ATOM 1041 N LEU A 67 4.658 23.290 -13.218 1.00 54.44 N ATOM 1042 CA LEU A 67 5.922 24.016 -13.274 1.00 64.42 C ATOM 1043 C LEU A 67 6.070 24.753 -14.600 1.00 73.02 C ATOM 1044 O LEU A 67 6.977 25.565 -14.773 1.00 44.14 O ATOM 1045 CB LEU A 67 7.095 23.054 -13.077 1.00 12.21 C ATOM 1046 CG LEU A 67 7.370 22.616 -11.638 1.00 53.44 C ATOM 1047 CD1 LEU A 67 8.530 21.634 -11.593 1.00 34.32 C ATOM 1048 CD2 LEU A 67 7.658 23.824 -10.760 1.00 25.21 C ATOM 0 H LEU A 67 4.678 22.375 -13.668 1.00 54.44 H new ATOM 0 HA LEU A 67 5.925 24.752 -12.470 1.00 64.42 H new ATOM 0 HB2 LEU A 67 6.913 22.163 -13.678 1.00 12.21 H new ATOM 0 HB3 LEU A 67 7.996 23.526 -13.470 1.00 12.21 H new ATOM 0 HG LEU A 67 6.481 22.116 -11.253 1.00 53.44 H new ATOM 0 HD11 LEU A 67 8.712 21.333 -10.561 1.00 34.32 H new ATOM 0 HD12 LEU A 67 8.286 20.755 -12.190 1.00 34.32 H new ATOM 0 HD13 LEU A 67 9.425 22.109 -11.995 1.00 34.32 H new ATOM 0 HD21 LEU A 67 7.851 23.494 -9.739 1.00 25.21 H new ATOM 0 HD22 LEU A 67 8.532 24.352 -11.143 1.00 25.21 H new ATOM 0 HD23 LEU A 67 6.798 24.493 -10.768 1.00 25.21 H new ATOM 1060 N GLY A 68 5.170 24.464 -15.535 1.00 43.43 N ATOM 1061 CA GLY A 68 5.216 25.109 -16.835 1.00 53.11 C ATOM 1062 C GLY A 68 4.886 24.157 -17.967 1.00 34.21 C ATOM 1063 O GLY A 68 3.867 23.470 -17.931 1.00 32.13 O ATOM 0 H GLY A 68 4.410 23.795 -15.416 1.00 43.43 H new ATOM 0 HA2 GLY A 68 4.513 25.942 -16.849 1.00 53.11 H new ATOM 0 HA3 GLY A 68 6.210 25.527 -16.994 1.00 53.11 H new ATOM 1067 N GLU A 69 5.751 24.118 -18.977 1.00 23.13 N ATOM 1068 CA GLU A 69 5.544 23.244 -20.125 1.00 5.50 C ATOM 1069 C GLU A 69 6.878 22.821 -20.735 1.00 1.03 C ATOM 1070 O GLU A 69 7.910 23.445 -20.490 1.00 1.30 O ATOM 1071 CB GLU A 69 4.688 23.948 -21.182 1.00 22.50 C ATOM 1072 CG GLU A 69 3.275 23.399 -21.283 1.00 50.21 C ATOM 1073 CD GLU A 69 2.345 24.322 -22.047 1.00 74.22 C ATOM 1074 OE1 GLU A 69 2.297 24.218 -23.291 1.00 70.33 O ATOM 1075 OE2 GLU A 69 1.666 25.147 -21.402 1.00 44.11 O ATOM 0 H GLU A 69 6.600 24.681 -19.023 1.00 23.13 H new ATOM 0 HA GLU A 69 5.022 22.351 -19.780 1.00 5.50 H new ATOM 0 HB2 GLU A 69 4.640 25.012 -20.949 1.00 22.50 H new ATOM 0 HB3 GLU A 69 5.175 23.856 -22.153 1.00 22.50 H new ATOM 0 HG2 GLU A 69 3.301 22.427 -21.775 1.00 50.21 H new ATOM 0 HG3 GLU A 69 2.879 23.238 -20.280 1.00 50.21 H new ATOM 1082 N ALA A 70 6.846 21.756 -21.529 1.00 72.24 N ATOM 1083 CA ALA A 70 8.052 21.250 -22.174 1.00 0.32 C ATOM 1084 C ALA A 70 8.520 22.192 -23.278 1.00 71.53 C ATOM 1085 O ALA A 70 9.688 22.578 -23.322 1.00 2.33 O ATOM 1086 CB ALA A 70 7.804 19.857 -22.736 1.00 63.23 C ATOM 0 H ALA A 70 6.000 21.227 -21.741 1.00 72.24 H new ATOM 0 HA ALA A 70 8.840 21.193 -21.423 1.00 0.32 H new ATOM 0 HB1 ALA A 70 8.712 19.491 -23.215 1.00 63.23 H new ATOM 0 HB2 ALA A 70 7.523 19.183 -21.927 1.00 63.23 H new ATOM 0 HB3 ALA A 70 6.999 19.899 -23.469 1.00 63.23 H new