USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 373 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 56 CYS SG : rot 178:sc= -8.76! USER MOD Set 1.2: A 59 CYS SG : rot 147:sc= -5.27! USER MOD Set 1.3: A 82 CYS SG : rot -39:sc= -13.3! USER MOD Set 1.4: A 85 CYS SG : rot 25:sc= -7.24! USER MOD Set 2.1: A 41 CYS SG : rot 153:sc= -1.04! USER MOD Set 2.2: A 44 CYS SG : rot 73:sc= -2.17! USER MOD Set 2.3: A 64 HIS : no HE2:sc= 0.998 K(o=-9.9,f=-36!) USER MOD Set 2.4: A 67 CYS SG : rot -106:sc= -7.66! USER MOD Single : A 38 LYS NZ :NH3+ -170:sc= -0.0276 (180deg=-0.178) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HE2:sc= 0.0369 X(o=0.037,f=-0.27) USER MOD Single : A 45 ASN : amide:sc=-0.000337 X(o=-0.00034,f=0) USER MOD Single : A 52 SER OG : rot -5:sc= 0.0809 USER MOD Single : A 53 MET CE :methyl -134:sc= -1.29 (180deg=-2.28!) USER MOD Single : A 62 SER OG : rot 120:sc= -0.399 USER MOD Single : A 63 TYR OH : rot 15:sc= 0.897 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc=0.000124 USER MOD Single : A 74 SER OG : rot 180:sc= -0.0596 USER MOD Single : A 77 LYS NZ :NH3+ -168:sc= -0.0318 (180deg=-0.165) USER MOD ----------------------------------------------------------------- ATOM 510 N LYS A 38 -11.627 11.031 3.439 1.00 2.30 N ATOM 511 CA LYS A 38 -11.529 9.559 3.399 1.00 51.11 C ATOM 512 C LYS A 38 -10.088 9.165 3.068 1.00 22.33 C ATOM 513 O LYS A 38 -9.310 9.995 2.578 1.00 70.53 O ATOM 514 CB LYS A 38 -12.496 8.948 2.336 1.00 44.14 C ATOM 515 CG LYS A 38 -13.996 9.181 2.609 1.00 44.41 C ATOM 516 CD LYS A 38 -14.921 8.532 1.559 1.00 12.41 C ATOM 517 CE LYS A 38 -16.402 8.817 1.852 1.00 40.45 C ATOM 518 NZ LYS A 38 -16.812 8.349 3.207 1.00 45.32 N ATOM 0 HA LYS A 38 -11.816 9.168 4.375 1.00 51.11 H new ATOM 0 HB2 LYS A 38 -12.250 9.367 1.360 1.00 44.14 H new ATOM 0 HB3 LYS A 38 -12.315 7.875 2.277 1.00 44.14 H new ATOM 0 HG2 LYS A 38 -14.244 8.785 3.594 1.00 44.41 H new ATOM 0 HG3 LYS A 38 -14.189 10.253 2.639 1.00 44.41 H new ATOM 0 HD2 LYS A 38 -14.667 8.909 0.568 1.00 12.41 H new ATOM 0 HD3 LYS A 38 -14.754 7.455 1.543 1.00 12.41 H new ATOM 0 HE2 LYS A 38 -16.587 9.888 1.769 1.00 40.45 H new ATOM 0 HE3 LYS A 38 -17.020 8.328 1.099 1.00 40.45 H new ATOM 0 HZ1 LYS A 38 -17.847 8.407 3.296 1.00 45.32 H new ATOM 0 HZ2 LYS A 38 -16.507 7.364 3.341 1.00 45.32 H new ATOM 0 HZ3 LYS A 38 -16.368 8.950 3.931 1.00 45.32 H new ATOM 532 N TYR A 39 -9.744 7.899 3.345 1.00 41.22 N ATOM 533 CA TYR A 39 -8.432 7.340 2.998 1.00 13.24 C ATOM 534 C TYR A 39 -8.331 7.172 1.469 1.00 24.45 C ATOM 535 O TYR A 39 -7.631 7.956 0.806 1.00 43.13 O ATOM 536 CB TYR A 39 -8.195 5.997 3.751 1.00 71.22 C ATOM 537 CG TYR A 39 -8.060 6.152 5.275 1.00 12.20 C ATOM 538 CD1 TYR A 39 -6.902 6.697 5.834 1.00 61.42 C ATOM 539 CD2 TYR A 39 -9.071 5.747 6.144 1.00 74.02 C ATOM 540 CE1 TYR A 39 -6.766 6.836 7.202 1.00 72.12 C ATOM 541 CE2 TYR A 39 -8.939 5.884 7.512 1.00 2.53 C ATOM 542 CZ TYR A 39 -7.784 6.426 8.034 1.00 13.51 C ATOM 543 OH TYR A 39 -7.652 6.554 9.399 1.00 34.35 O ATOM 0 H TYR A 39 -10.364 7.238 3.813 1.00 41.22 H new ATOM 0 HA TYR A 39 -7.646 8.026 3.314 1.00 13.24 H new ATOM 0 HB2 TYR A 39 -9.022 5.321 3.536 1.00 71.22 H new ATOM 0 HB3 TYR A 39 -7.291 5.528 3.362 1.00 71.22 H new ATOM 0 HD1 TYR A 39 -6.099 7.015 5.186 1.00 61.42 H new ATOM 0 HD2 TYR A 39 -9.976 5.317 5.740 1.00 74.02 H new ATOM 0 HE1 TYR A 39 -5.865 7.264 7.617 1.00 72.12 H new ATOM 0 HE2 TYR A 39 -9.736 5.568 8.169 1.00 2.53 H new ATOM 0 HH TYR A 39 -8.461 6.218 9.839 1.00 34.35 H new ATOM 553 N ILE A 40 -9.071 6.161 0.952 1.00 43.11 N ATOM 554 CA ILE A 40 -9.214 5.847 -0.498 1.00 74.24 C ATOM 555 C ILE A 40 -7.868 5.432 -1.137 1.00 23.32 C ATOM 556 O ILE A 40 -6.895 6.176 -1.063 1.00 71.11 O ATOM 557 CB ILE A 40 -9.854 7.043 -1.311 1.00 71.42 C ATOM 558 CG1 ILE A 40 -11.309 7.313 -0.832 1.00 73.14 C ATOM 559 CG2 ILE A 40 -9.816 6.799 -2.841 1.00 23.33 C ATOM 560 CD1 ILE A 40 -12.010 8.471 -1.536 1.00 62.34 C ATOM 0 H ILE A 40 -9.601 5.522 1.545 1.00 43.11 H new ATOM 0 HA ILE A 40 -9.896 4.998 -0.553 1.00 74.24 H new ATOM 0 HB ILE A 40 -9.249 7.928 -1.114 1.00 71.42 H new ATOM 0 HG12 ILE A 40 -11.898 6.408 -0.977 1.00 73.14 H new ATOM 0 HG13 ILE A 40 -11.292 7.514 0.239 1.00 73.14 H new ATOM 0 HG21 ILE A 40 -10.267 7.647 -3.356 1.00 23.33 H new ATOM 0 HG22 ILE A 40 -8.782 6.685 -3.166 1.00 23.33 H new ATOM 0 HG23 ILE A 40 -10.373 5.893 -3.079 1.00 23.33 H new ATOM 0 HD11 ILE A 40 -13.018 8.583 -1.136 1.00 62.34 H new ATOM 0 HD12 ILE A 40 -11.449 9.391 -1.370 1.00 62.34 H new ATOM 0 HD13 ILE A 40 -12.064 8.267 -2.605 1.00 62.34 H new ATOM 572 N CYS A 41 -7.842 4.269 -1.822 1.00 63.53 N ATOM 573 CA CYS A 41 -6.655 3.799 -2.540 1.00 23.02 C ATOM 574 C CYS A 41 -6.294 4.815 -3.639 1.00 3.31 C ATOM 575 O CYS A 41 -6.988 4.919 -4.656 1.00 30.35 O ATOM 576 CB CYS A 41 -6.912 2.411 -3.135 1.00 43.43 C ATOM 577 SG CYS A 41 -5.502 1.708 -4.054 1.00 35.02 S ATOM 0 H CYS A 41 -8.641 3.639 -1.888 1.00 63.53 H new ATOM 0 HA CYS A 41 -5.816 3.715 -1.849 1.00 23.02 H new ATOM 0 HB2 CYS A 41 -7.180 1.728 -2.329 1.00 43.43 H new ATOM 0 HB3 CYS A 41 -7.772 2.469 -3.803 1.00 43.43 H new ATOM 0 HG CYS A 41 -5.569 0.410 -4.025 1.00 35.02 H new ATOM 582 N HIS A 42 -5.221 5.569 -3.376 1.00 32.55 N ATOM 583 CA HIS A 42 -4.752 6.703 -4.192 1.00 72.25 C ATOM 584 C HIS A 42 -4.343 6.268 -5.626 1.00 61.31 C ATOM 585 O HIS A 42 -4.209 7.104 -6.525 1.00 61.32 O ATOM 586 CB HIS A 42 -3.566 7.368 -3.431 1.00 1.33 C ATOM 587 CG HIS A 42 -3.102 8.710 -3.933 1.00 51.43 C ATOM 588 ND1 HIS A 42 -1.851 9.199 -3.646 1.00 4.14 N ATOM 589 CD2 HIS A 42 -3.712 9.661 -4.683 1.00 35.24 C ATOM 590 CE1 HIS A 42 -1.705 10.384 -4.186 1.00 3.12 C ATOM 591 NE2 HIS A 42 -2.820 10.696 -4.821 1.00 32.52 N ATOM 0 H HIS A 42 -4.631 5.403 -2.560 1.00 32.55 H new ATOM 0 HA HIS A 42 -5.563 7.418 -4.329 1.00 72.25 H new ATOM 0 HB2 HIS A 42 -3.853 7.478 -2.385 1.00 1.33 H new ATOM 0 HB3 HIS A 42 -2.718 6.683 -3.459 1.00 1.33 H new ATOM 0 HD1 HIS A 42 -1.143 8.713 -3.096 1.00 4.14 H new ATOM 0 HD2 HIS A 42 -4.710 9.613 -5.094 1.00 35.24 H new ATOM 0 HE1 HIS A 42 -0.821 11.002 -4.122 1.00 3.12 H new ATOM 600 N ILE A 43 -4.173 4.946 -5.832 1.00 24.30 N ATOM 601 CA ILE A 43 -3.871 4.364 -7.155 1.00 44.24 C ATOM 602 C ILE A 43 -5.184 3.908 -7.854 1.00 41.52 C ATOM 603 O ILE A 43 -5.305 4.008 -9.073 1.00 73.12 O ATOM 604 CB ILE A 43 -2.845 3.170 -7.034 1.00 2.30 C ATOM 605 CG1 ILE A 43 -1.512 3.673 -6.374 1.00 22.02 C ATOM 606 CG2 ILE A 43 -2.572 2.503 -8.412 1.00 52.43 C ATOM 607 CD1 ILE A 43 -0.408 2.636 -6.272 1.00 4.22 C ATOM 0 H ILE A 43 -4.241 4.253 -5.087 1.00 24.30 H new ATOM 0 HA ILE A 43 -3.403 5.133 -7.769 1.00 44.24 H new ATOM 0 HB ILE A 43 -3.287 2.406 -6.394 1.00 2.30 H new ATOM 0 HG12 ILE A 43 -1.139 4.521 -6.948 1.00 22.02 H new ATOM 0 HG13 ILE A 43 -1.737 4.040 -5.373 1.00 22.02 H new ATOM 0 HG21 ILE A 43 -1.861 1.686 -8.286 1.00 52.43 H new ATOM 0 HG22 ILE A 43 -3.505 2.113 -8.819 1.00 52.43 H new ATOM 0 HG23 ILE A 43 -2.158 3.242 -9.098 1.00 52.43 H new ATOM 0 HD11 ILE A 43 0.469 3.083 -5.803 1.00 4.22 H new ATOM 0 HD12 ILE A 43 -0.753 1.795 -5.670 1.00 4.22 H new ATOM 0 HD13 ILE A 43 -0.146 2.285 -7.270 1.00 4.22 H new ATOM 619 N CYS A 44 -6.168 3.419 -7.071 1.00 3.13 N ATOM 620 CA CYS A 44 -7.469 2.945 -7.613 1.00 12.45 C ATOM 621 C CYS A 44 -8.429 4.114 -7.891 1.00 20.01 C ATOM 622 O CYS A 44 -9.367 3.959 -8.689 1.00 24.41 O ATOM 623 CB CYS A 44 -8.131 1.953 -6.621 1.00 70.04 C ATOM 624 SG CYS A 44 -7.187 0.421 -6.382 1.00 31.02 S ATOM 0 H CYS A 44 -6.090 3.340 -6.057 1.00 3.13 H new ATOM 0 HA CYS A 44 -7.267 2.441 -8.558 1.00 12.45 H new ATOM 0 HB2 CYS A 44 -8.256 2.446 -5.657 1.00 70.04 H new ATOM 0 HB3 CYS A 44 -9.128 1.702 -6.983 1.00 70.04 H new ATOM 0 HG CYS A 44 -6.130 0.670 -5.667 1.00 31.02 H new ATOM 629 N ASN A 45 -8.219 5.243 -7.166 1.00 72.12 N ATOM 630 CA ASN A 45 -9.112 6.443 -7.152 1.00 11.13 C ATOM 631 C ASN A 45 -10.409 6.191 -6.330 1.00 22.10 C ATOM 632 O ASN A 45 -11.029 7.140 -5.836 1.00 4.31 O ATOM 633 CB ASN A 45 -9.426 6.958 -8.592 1.00 11.23 C ATOM 634 CG ASN A 45 -10.297 8.214 -8.632 1.00 71.22 C ATOM 635 OD1 ASN A 45 -9.797 9.337 -8.598 1.00 2.33 O ATOM 636 ND2 ASN A 45 -11.607 8.031 -8.709 1.00 50.52 N ATOM 0 H ASN A 45 -7.407 5.352 -6.559 1.00 72.12 H new ATOM 0 HA ASN A 45 -8.564 7.238 -6.646 1.00 11.13 H new ATOM 0 HB2 ASN A 45 -8.487 7.164 -9.105 1.00 11.23 H new ATOM 0 HB3 ASN A 45 -9.926 6.165 -9.149 1.00 11.23 H new ATOM 0 HD21 ASN A 45 -12.233 8.835 -8.742 1.00 50.52 H new ATOM 0 HD22 ASN A 45 -11.989 7.086 -8.735 1.00 50.52 H new ATOM 643 N ARG A 46 -10.817 4.913 -6.197 1.00 31.45 N ATOM 644 CA ARG A 46 -11.999 4.496 -5.423 1.00 14.23 C ATOM 645 C ARG A 46 -11.580 3.744 -4.146 1.00 22.34 C ATOM 646 O ARG A 46 -10.412 3.345 -3.989 1.00 43.11 O ATOM 647 CB ARG A 46 -12.913 3.603 -6.303 1.00 21.11 C ATOM 648 CG ARG A 46 -13.533 4.317 -7.528 1.00 53.22 C ATOM 649 CD ARG A 46 -14.447 3.390 -8.344 1.00 73.14 C ATOM 650 NE ARG A 46 -15.095 4.089 -9.466 1.00 51.14 N ATOM 651 CZ ARG A 46 -16.045 3.567 -10.261 1.00 24.24 C ATOM 652 NH1 ARG A 46 -16.485 2.316 -10.076 1.00 31.14 N ATOM 653 NH2 ARG A 46 -16.570 4.299 -11.236 1.00 54.35 N ATOM 0 H ARG A 46 -10.326 4.132 -6.631 1.00 31.45 H new ATOM 0 HA ARG A 46 -12.552 5.386 -5.123 1.00 14.23 H new ATOM 0 HB2 ARG A 46 -12.334 2.748 -6.653 1.00 21.11 H new ATOM 0 HB3 ARG A 46 -13.719 3.210 -5.683 1.00 21.11 H new ATOM 0 HG2 ARG A 46 -14.105 5.182 -7.191 1.00 53.22 H new ATOM 0 HG3 ARG A 46 -12.735 4.693 -8.169 1.00 53.22 H new ATOM 0 HD2 ARG A 46 -13.863 2.554 -8.729 1.00 73.14 H new ATOM 0 HD3 ARG A 46 -15.212 2.970 -7.690 1.00 73.14 H new ATOM 0 HE ARG A 46 -14.799 5.047 -9.655 1.00 51.14 H new ATOM 0 HH11 ARG A 46 -16.099 1.746 -9.324 1.00 31.14 H new ATOM 0 HH12 ARG A 46 -17.206 1.933 -10.687 1.00 31.14 H new ATOM 0 HH21 ARG A 46 -16.253 5.257 -11.382 1.00 54.35 H new ATOM 0 HH22 ARG A 46 -17.291 3.903 -11.839 1.00 54.35 H new ATOM 667 N GLY A 47 -12.560 3.551 -3.245 1.00 34.41 N ATOM 668 CA GLY A 47 -12.350 2.876 -1.959 1.00 1.52 C ATOM 669 C GLY A 47 -12.794 1.412 -1.964 1.00 21.33 C ATOM 670 O GLY A 47 -13.354 0.924 -0.970 1.00 32.35 O ATOM 0 H GLY A 47 -13.521 3.861 -3.392 1.00 34.41 H new ATOM 0 HA2 GLY A 47 -11.293 2.927 -1.698 1.00 1.52 H new ATOM 0 HA3 GLY A 47 -12.896 3.411 -1.182 1.00 1.52 H new ATOM 674 N ASP A 48 -12.520 0.701 -3.079 1.00 73.23 N ATOM 675 CA ASP A 48 -12.772 -0.761 -3.188 1.00 20.41 C ATOM 676 C ASP A 48 -11.746 -1.519 -2.335 1.00 23.45 C ATOM 677 O ASP A 48 -10.666 -0.981 -2.069 1.00 20.20 O ATOM 678 CB ASP A 48 -12.667 -1.247 -4.659 1.00 45.43 C ATOM 679 CG ASP A 48 -13.716 -0.609 -5.585 1.00 53.50 C ATOM 680 OD1 ASP A 48 -14.885 -1.060 -5.585 1.00 52.30 O ATOM 681 OD2 ASP A 48 -13.381 0.340 -6.319 1.00 45.22 O ATOM 0 H ASP A 48 -12.122 1.114 -3.923 1.00 73.23 H new ATOM 0 HA ASP A 48 -13.784 -0.957 -2.833 1.00 20.41 H new ATOM 0 HB2 ASP A 48 -11.671 -1.021 -5.039 1.00 45.43 H new ATOM 0 HB3 ASP A 48 -12.780 -2.331 -4.686 1.00 45.43 H new ATOM 686 N VAL A 49 -12.101 -2.763 -1.930 1.00 54.13 N ATOM 687 CA VAL A 49 -11.246 -3.678 -1.121 1.00 71.44 C ATOM 688 C VAL A 49 -10.539 -2.912 0.033 1.00 60.01 C ATOM 689 O VAL A 49 -9.302 -2.900 0.162 1.00 51.33 O ATOM 690 CB VAL A 49 -10.213 -4.479 -2.026 1.00 1.21 C ATOM 691 CG1 VAL A 49 -9.544 -5.647 -1.254 1.00 41.24 C ATOM 692 CG2 VAL A 49 -10.879 -4.992 -3.331 1.00 75.22 C ATOM 0 H VAL A 49 -13.008 -3.170 -2.159 1.00 54.13 H new ATOM 0 HA VAL A 49 -11.901 -4.421 -0.665 1.00 71.44 H new ATOM 0 HB VAL A 49 -9.427 -3.776 -2.300 1.00 1.21 H new ATOM 0 HG11 VAL A 49 -8.846 -6.166 -1.912 1.00 41.24 H new ATOM 0 HG12 VAL A 49 -9.005 -5.252 -0.392 1.00 41.24 H new ATOM 0 HG13 VAL A 49 -10.310 -6.345 -0.915 1.00 41.24 H new ATOM 0 HG21 VAL A 49 -10.144 -5.535 -3.925 1.00 75.22 H new ATOM 0 HG22 VAL A 49 -11.706 -5.657 -3.081 1.00 75.22 H new ATOM 0 HG23 VAL A 49 -11.255 -4.145 -3.905 1.00 75.22 H new ATOM 702 N GLU A 50 -11.370 -2.234 0.846 1.00 1.51 N ATOM 703 CA GLU A 50 -10.911 -1.310 1.899 1.00 52.41 C ATOM 704 C GLU A 50 -10.133 -2.035 3.023 1.00 21.31 C ATOM 705 O GLU A 50 -9.359 -1.401 3.744 1.00 12.42 O ATOM 706 CB GLU A 50 -12.116 -0.529 2.479 1.00 24.05 C ATOM 707 CG GLU A 50 -13.148 -1.396 3.242 1.00 5.15 C ATOM 708 CD GLU A 50 -14.331 -0.586 3.791 1.00 42.22 C ATOM 709 OE1 GLU A 50 -14.141 0.165 4.773 1.00 12.22 O ATOM 710 OE2 GLU A 50 -15.449 -0.676 3.238 1.00 34.21 O ATOM 0 H GLU A 50 -12.385 -2.313 0.790 1.00 1.51 H new ATOM 0 HA GLU A 50 -10.215 -0.608 1.440 1.00 52.41 H new ATOM 0 HB2 GLU A 50 -11.741 0.241 3.153 1.00 24.05 H new ATOM 0 HB3 GLU A 50 -12.626 -0.017 1.663 1.00 24.05 H new ATOM 0 HG2 GLU A 50 -13.525 -2.171 2.575 1.00 5.15 H new ATOM 0 HG3 GLU A 50 -12.648 -1.902 4.068 1.00 5.15 H new ATOM 717 N GLU A 51 -10.352 -3.360 3.153 1.00 34.55 N ATOM 718 CA GLU A 51 -9.655 -4.215 4.140 1.00 4.31 C ATOM 719 C GLU A 51 -8.136 -4.276 3.836 1.00 30.20 C ATOM 720 O GLU A 51 -7.309 -4.233 4.751 1.00 61.30 O ATOM 721 CB GLU A 51 -10.319 -5.636 4.100 1.00 64.41 C ATOM 722 CG GLU A 51 -9.880 -6.663 5.182 1.00 14.41 C ATOM 723 CD GLU A 51 -8.510 -7.339 4.928 1.00 50.32 C ATOM 724 OE1 GLU A 51 -8.234 -7.729 3.770 1.00 54.43 O ATOM 725 OE2 GLU A 51 -7.716 -7.495 5.883 1.00 73.11 O ATOM 0 H GLU A 51 -11.020 -3.870 2.575 1.00 34.55 H new ATOM 0 HA GLU A 51 -9.752 -3.800 5.143 1.00 4.31 H new ATOM 0 HB2 GLU A 51 -11.398 -5.505 4.178 1.00 64.41 H new ATOM 0 HB3 GLU A 51 -10.121 -6.073 3.121 1.00 64.41 H new ATOM 0 HG2 GLU A 51 -9.845 -6.158 6.147 1.00 14.41 H new ATOM 0 HG3 GLU A 51 -10.642 -7.439 5.255 1.00 14.41 H new ATOM 732 N SER A 52 -7.788 -4.300 2.539 1.00 15.54 N ATOM 733 CA SER A 52 -6.388 -4.449 2.075 1.00 51.21 C ATOM 734 C SER A 52 -5.752 -3.084 1.747 1.00 34.33 C ATOM 735 O SER A 52 -4.675 -3.019 1.133 1.00 2.12 O ATOM 736 CB SER A 52 -6.359 -5.387 0.846 1.00 44.44 C ATOM 737 OG SER A 52 -6.930 -6.648 1.158 1.00 24.23 O ATOM 0 H SER A 52 -8.464 -4.217 1.779 1.00 15.54 H new ATOM 0 HA SER A 52 -5.795 -4.888 2.878 1.00 51.21 H new ATOM 0 HB2 SER A 52 -6.906 -4.930 0.021 1.00 44.44 H new ATOM 0 HB3 SER A 52 -5.331 -5.522 0.511 1.00 44.44 H new ATOM 0 HG SER A 52 -7.146 -6.682 2.113 1.00 24.23 H new ATOM 743 N MET A 53 -6.423 -2.001 2.181 1.00 70.03 N ATOM 744 CA MET A 53 -5.951 -0.632 1.964 1.00 3.54 C ATOM 745 C MET A 53 -4.950 -0.275 3.075 1.00 12.21 C ATOM 746 O MET A 53 -5.334 -0.019 4.222 1.00 62.04 O ATOM 747 CB MET A 53 -7.160 0.351 1.926 1.00 2.25 C ATOM 748 CG MET A 53 -6.825 1.776 1.461 1.00 1.01 C ATOM 749 SD MET A 53 -8.263 2.878 1.478 1.00 21.43 S ATOM 750 CE MET A 53 -9.393 2.041 0.363 1.00 64.13 C ATOM 0 H MET A 53 -7.305 -2.056 2.690 1.00 70.03 H new ATOM 0 HA MET A 53 -5.443 -0.550 1.003 1.00 3.54 H new ATOM 0 HB2 MET A 53 -7.923 -0.061 1.265 1.00 2.25 H new ATOM 0 HB3 MET A 53 -7.597 0.404 2.923 1.00 2.25 H new ATOM 0 HG2 MET A 53 -6.049 2.190 2.104 1.00 1.01 H new ATOM 0 HG3 MET A 53 -6.415 1.737 0.452 1.00 1.01 H new ATOM 0 HE1 MET A 53 -9.822 2.764 -0.330 1.00 64.13 H new ATOM 0 HE2 MET A 53 -8.853 1.278 -0.197 1.00 64.13 H new ATOM 0 HE3 MET A 53 -10.191 1.572 0.938 1.00 64.13 H new ATOM 760 N LEU A 54 -3.653 -0.316 2.712 1.00 1.13 N ATOM 761 CA LEU A 54 -2.542 0.031 3.619 1.00 34.05 C ATOM 762 C LEU A 54 -2.499 1.545 3.793 1.00 51.11 C ATOM 763 O LEU A 54 -2.818 2.292 2.860 1.00 41.02 O ATOM 764 CB LEU A 54 -1.176 -0.459 3.056 1.00 31.10 C ATOM 765 CG LEU A 54 -1.051 -1.983 2.784 1.00 14.44 C ATOM 766 CD1 LEU A 54 0.314 -2.313 2.142 1.00 64.15 C ATOM 767 CD2 LEU A 54 -1.286 -2.808 4.068 1.00 74.34 C ATOM 0 H LEU A 54 -3.346 -0.591 1.779 1.00 1.13 H new ATOM 0 HA LEU A 54 -2.712 -0.461 4.577 1.00 34.05 H new ATOM 0 HB2 LEU A 54 -0.979 0.072 2.125 1.00 31.10 H new ATOM 0 HB3 LEU A 54 -0.393 -0.171 3.758 1.00 31.10 H new ATOM 0 HG LEU A 54 -1.831 -2.262 2.076 1.00 14.44 H new ATOM 0 HD11 LEU A 54 0.381 -3.386 1.960 1.00 64.15 H new ATOM 0 HD12 LEU A 54 0.411 -1.778 1.197 1.00 64.15 H new ATOM 0 HD13 LEU A 54 1.116 -2.009 2.815 1.00 64.15 H new ATOM 0 HD21 LEU A 54 -1.191 -3.870 3.841 1.00 74.34 H new ATOM 0 HD22 LEU A 54 -0.547 -2.530 4.819 1.00 74.34 H new ATOM 0 HD23 LEU A 54 -2.286 -2.607 4.452 1.00 74.34 H new ATOM 779 N LEU A 55 -2.119 1.991 4.983 1.00 30.24 N ATOM 780 CA LEU A 55 -1.942 3.417 5.276 1.00 64.12 C ATOM 781 C LEU A 55 -0.490 3.633 5.713 1.00 74.34 C ATOM 782 O LEU A 55 -0.065 3.066 6.720 1.00 54.43 O ATOM 783 CB LEU A 55 -2.980 3.856 6.371 1.00 73.04 C ATOM 784 CG LEU A 55 -3.180 5.398 6.643 1.00 52.00 C ATOM 785 CD1 LEU A 55 -2.076 6.000 7.538 1.00 12.32 C ATOM 786 CD2 LEU A 55 -3.308 6.174 5.310 1.00 64.42 C ATOM 0 H LEU A 55 -1.924 1.379 5.775 1.00 30.24 H new ATOM 0 HA LEU A 55 -2.129 4.036 4.399 1.00 64.12 H new ATOM 0 HB2 LEU A 55 -3.949 3.439 6.095 1.00 73.04 H new ATOM 0 HB3 LEU A 55 -2.688 3.389 7.311 1.00 73.04 H new ATOM 0 HG LEU A 55 -4.111 5.503 7.200 1.00 52.00 H new ATOM 0 HD11 LEU A 55 -2.269 7.062 7.689 1.00 12.32 H new ATOM 0 HD12 LEU A 55 -2.072 5.492 8.502 1.00 12.32 H new ATOM 0 HD13 LEU A 55 -1.107 5.872 7.056 1.00 12.32 H new ATOM 0 HD21 LEU A 55 -3.445 7.235 5.518 1.00 64.42 H new ATOM 0 HD22 LEU A 55 -2.403 6.034 4.719 1.00 64.42 H new ATOM 0 HD23 LEU A 55 -4.166 5.800 4.752 1.00 64.42 H new ATOM 798 N CYS A 56 0.270 4.423 4.918 1.00 62.13 N ATOM 799 CA CYS A 56 1.629 4.843 5.278 1.00 61.22 C ATOM 800 C CYS A 56 1.603 5.587 6.616 1.00 21.01 C ATOM 801 O CYS A 56 1.073 6.702 6.692 1.00 42.41 O ATOM 802 CB CYS A 56 2.225 5.758 4.200 1.00 45.43 C ATOM 803 SG CYS A 56 3.880 6.414 4.627 1.00 13.33 S ATOM 0 H CYS A 56 -0.047 4.781 4.017 1.00 62.13 H new ATOM 0 HA CYS A 56 2.250 3.951 5.361 1.00 61.22 H new ATOM 0 HB2 CYS A 56 2.293 5.205 3.263 1.00 45.43 H new ATOM 0 HB3 CYS A 56 1.546 6.593 4.028 1.00 45.43 H new ATOM 0 HG CYS A 56 4.328 7.136 3.643 1.00 13.33 H new ATOM 808 N ASP A 57 2.166 4.951 7.653 1.00 33.11 N ATOM 809 CA ASP A 57 2.189 5.500 9.023 1.00 24.54 C ATOM 810 C ASP A 57 2.899 6.890 9.078 1.00 10.53 C ATOM 811 O ASP A 57 2.559 7.739 9.910 1.00 25.11 O ATOM 812 CB ASP A 57 2.859 4.471 9.979 1.00 60.45 C ATOM 813 CG ASP A 57 2.809 4.908 11.455 1.00 21.41 C ATOM 814 OD1 ASP A 57 1.723 4.822 12.068 1.00 21.25 O ATOM 815 OD2 ASP A 57 3.844 5.372 11.995 1.00 4.35 O ATOM 0 H ASP A 57 2.619 4.041 7.569 1.00 33.11 H new ATOM 0 HA ASP A 57 1.164 5.669 9.352 1.00 24.54 H new ATOM 0 HB2 ASP A 57 2.362 3.507 9.873 1.00 60.45 H new ATOM 0 HB3 ASP A 57 3.898 4.329 9.682 1.00 60.45 H new ATOM 820 N GLY A 58 3.876 7.083 8.157 1.00 3.31 N ATOM 821 CA GLY A 58 4.621 8.345 8.003 1.00 52.10 C ATOM 822 C GLY A 58 4.433 9.003 6.619 1.00 2.41 C ATOM 823 O GLY A 58 5.392 9.150 5.851 1.00 13.25 O ATOM 0 H GLY A 58 4.166 6.359 7.499 1.00 3.31 H new ATOM 0 HA2 GLY A 58 4.301 9.044 8.776 1.00 52.10 H new ATOM 0 HA3 GLY A 58 5.682 8.154 8.165 1.00 52.10 H new ATOM 827 N CYS A 59 3.170 9.309 6.305 1.00 1.11 N ATOM 828 CA CYS A 59 2.726 10.150 5.159 1.00 61.24 C ATOM 829 C CYS A 59 1.211 10.392 5.232 1.00 42.51 C ATOM 830 O CYS A 59 0.728 11.456 4.840 1.00 22.41 O ATOM 831 CB CYS A 59 3.052 9.525 3.769 1.00 72.10 C ATOM 832 SG CYS A 59 4.800 9.565 3.291 1.00 40.44 S ATOM 0 H CYS A 59 2.385 8.968 6.860 1.00 1.11 H new ATOM 0 HA CYS A 59 3.280 11.085 5.246 1.00 61.24 H new ATOM 0 HB2 CYS A 59 2.716 8.488 3.768 1.00 72.10 H new ATOM 0 HB3 CYS A 59 2.473 10.049 3.009 1.00 72.10 H new ATOM 0 HG CYS A 59 5.080 8.512 2.582 1.00 40.44 H new ATOM 837 N ASP A 60 0.494 9.364 5.718 1.00 44.41 N ATOM 838 CA ASP A 60 -0.979 9.276 5.655 1.00 3.41 C ATOM 839 C ASP A 60 -1.426 9.276 4.181 1.00 23.34 C ATOM 840 O ASP A 60 -2.177 10.136 3.706 1.00 12.13 O ATOM 841 CB ASP A 60 -1.683 10.382 6.509 1.00 11.22 C ATOM 842 CG ASP A 60 -3.222 10.289 6.494 1.00 20.22 C ATOM 843 OD1 ASP A 60 -3.763 9.258 6.944 1.00 72.22 O ATOM 844 OD2 ASP A 60 -3.896 11.233 6.012 1.00 21.12 O ATOM 0 H ASP A 60 0.925 8.559 6.172 1.00 44.41 H new ATOM 0 HA ASP A 60 -1.295 8.336 6.107 1.00 3.41 H new ATOM 0 HB2 ASP A 60 -1.333 10.311 7.539 1.00 11.22 H new ATOM 0 HB3 ASP A 60 -1.383 11.362 6.137 1.00 11.22 H new ATOM 849 N ASP A 61 -0.883 8.304 3.443 1.00 44.22 N ATOM 850 CA ASP A 61 -1.215 8.076 2.031 1.00 1.21 C ATOM 851 C ASP A 61 -1.649 6.613 1.894 1.00 64.50 C ATOM 852 O ASP A 61 -0.992 5.709 2.438 1.00 2.42 O ATOM 853 CB ASP A 61 -0.012 8.401 1.092 1.00 43.11 C ATOM 854 CG ASP A 61 -0.420 8.715 -0.374 1.00 25.31 C ATOM 855 OD1 ASP A 61 -1.409 8.145 -0.885 1.00 20.11 O ATOM 856 OD2 ASP A 61 0.254 9.538 -1.027 1.00 70.04 O ATOM 0 H ASP A 61 -0.195 7.647 3.810 1.00 44.22 H new ATOM 0 HA ASP A 61 -2.021 8.743 1.726 1.00 1.21 H new ATOM 0 HB2 ASP A 61 0.532 9.254 1.497 1.00 43.11 H new ATOM 0 HB3 ASP A 61 0.675 7.555 1.094 1.00 43.11 H new ATOM 861 N SER A 62 -2.745 6.395 1.179 1.00 21.22 N ATOM 862 CA SER A 62 -3.438 5.110 1.128 1.00 42.32 C ATOM 863 C SER A 62 -3.106 4.367 -0.182 1.00 32.11 C ATOM 864 O SER A 62 -3.312 4.890 -1.276 1.00 13.32 O ATOM 865 CB SER A 62 -4.943 5.376 1.264 1.00 32.14 C ATOM 866 OG SER A 62 -5.217 6.149 2.426 1.00 2.02 O ATOM 0 H SER A 62 -3.186 7.116 0.608 1.00 21.22 H new ATOM 0 HA SER A 62 -3.110 4.467 1.945 1.00 42.32 H new ATOM 0 HB2 SER A 62 -5.305 5.900 0.380 1.00 32.14 H new ATOM 0 HB3 SER A 62 -5.481 4.429 1.316 1.00 32.14 H new ATOM 0 HG SER A 62 -5.649 6.989 2.166 1.00 2.02 H new ATOM 872 N TYR A 63 -2.561 3.149 -0.046 1.00 45.33 N ATOM 873 CA TYR A 63 -2.198 2.270 -1.174 1.00 2.11 C ATOM 874 C TYR A 63 -2.664 0.849 -0.844 1.00 34.02 C ATOM 875 O TYR A 63 -2.496 0.408 0.288 1.00 42.30 O ATOM 876 CB TYR A 63 -0.654 2.251 -1.384 1.00 23.04 C ATOM 877 CG TYR A 63 0.002 3.619 -1.648 1.00 31.11 C ATOM 878 CD1 TYR A 63 0.447 4.423 -0.601 1.00 24.14 C ATOM 879 CD2 TYR A 63 0.196 4.090 -2.944 1.00 73.21 C ATOM 880 CE1 TYR A 63 1.052 5.634 -0.831 1.00 23.30 C ATOM 881 CE2 TYR A 63 0.800 5.306 -3.181 1.00 63.24 C ATOM 882 CZ TYR A 63 1.230 6.071 -2.122 1.00 30.43 C ATOM 883 OH TYR A 63 1.824 7.290 -2.347 1.00 41.15 O ATOM 0 H TYR A 63 -2.356 2.738 0.865 1.00 45.33 H new ATOM 0 HA TYR A 63 -2.672 2.640 -2.083 1.00 2.11 H new ATOM 0 HB2 TYR A 63 -0.191 1.812 -0.500 1.00 23.04 H new ATOM 0 HB3 TYR A 63 -0.428 1.593 -2.223 1.00 23.04 H new ATOM 0 HD1 TYR A 63 0.313 4.086 0.416 1.00 24.14 H new ATOM 0 HD2 TYR A 63 -0.133 3.491 -3.780 1.00 73.21 H new ATOM 0 HE1 TYR A 63 1.386 6.240 -0.002 1.00 23.30 H new ATOM 0 HE2 TYR A 63 0.935 5.656 -4.194 1.00 63.24 H new ATOM 0 HH TYR A 63 2.264 7.596 -1.527 1.00 41.15 H new ATOM 893 N HIS A 64 -3.234 0.125 -1.816 1.00 54.11 N ATOM 894 CA HIS A 64 -3.510 -1.321 -1.637 1.00 41.01 C ATOM 895 C HIS A 64 -2.205 -2.118 -1.729 1.00 63.43 C ATOM 896 O HIS A 64 -1.239 -1.671 -2.369 1.00 73.40 O ATOM 897 CB HIS A 64 -4.495 -1.876 -2.689 1.00 64.34 C ATOM 898 CG HIS A 64 -5.921 -1.457 -2.518 1.00 73.10 C ATOM 899 ND1 HIS A 64 -6.686 -1.053 -3.589 1.00 0.32 N ATOM 900 CD2 HIS A 64 -6.699 -1.520 -1.416 1.00 0.03 C ATOM 901 CE1 HIS A 64 -7.905 -0.891 -3.110 1.00 3.42 C ATOM 902 NE2 HIS A 64 -7.951 -1.152 -1.794 1.00 0.51 N ATOM 0 H HIS A 64 -3.512 0.501 -2.722 1.00 54.11 H new ATOM 0 HA HIS A 64 -3.967 -1.430 -0.653 1.00 41.01 H new ATOM 0 HB2 HIS A 64 -4.158 -1.563 -3.677 1.00 64.34 H new ATOM 0 HB3 HIS A 64 -4.449 -2.965 -2.666 1.00 64.34 H new ATOM 0 HD1 HIS A 64 -6.376 -0.909 -4.550 1.00 0.32 H new ATOM 0 HD2 HIS A 64 -6.386 -1.808 -0.423 1.00 0.03 H new ATOM 0 HE1 HIS A 64 -8.756 -0.587 -3.701 1.00 3.42 H new ATOM 910 N THR A 65 -2.226 -3.303 -1.116 1.00 11.33 N ATOM 911 CA THR A 65 -1.172 -4.315 -1.247 1.00 22.21 C ATOM 912 C THR A 65 -0.889 -4.647 -2.737 1.00 75.02 C ATOM 913 O THR A 65 0.270 -4.684 -3.174 1.00 63.21 O ATOM 914 CB THR A 65 -1.611 -5.613 -0.490 1.00 63.24 C ATOM 915 OG1 THR A 65 -2.917 -6.020 -0.943 1.00 65.54 O ATOM 916 CG2 THR A 65 -1.646 -5.417 1.038 1.00 0.34 C ATOM 0 H THR A 65 -2.988 -3.593 -0.504 1.00 11.33 H new ATOM 0 HA THR A 65 -0.255 -3.918 -0.812 1.00 22.21 H new ATOM 0 HB THR A 65 -0.871 -6.382 -0.711 1.00 63.24 H new ATOM 0 HG1 THR A 65 -3.189 -6.834 -0.469 1.00 65.54 H new ATOM 0 HG21 THR A 65 -1.956 -6.346 1.517 1.00 0.34 H new ATOM 0 HG22 THR A 65 -0.653 -5.140 1.392 1.00 0.34 H new ATOM 0 HG23 THR A 65 -2.354 -4.626 1.287 1.00 0.34 H new ATOM 924 N PHE A 66 -1.978 -4.845 -3.496 1.00 43.41 N ATOM 925 CA PHE A 66 -1.931 -5.268 -4.909 1.00 35.25 C ATOM 926 C PHE A 66 -1.770 -4.083 -5.896 1.00 4.24 C ATOM 927 O PHE A 66 -1.315 -4.294 -7.019 1.00 53.34 O ATOM 928 CB PHE A 66 -3.186 -6.115 -5.257 1.00 75.44 C ATOM 929 CG PHE A 66 -4.546 -5.467 -4.933 1.00 70.54 C ATOM 930 CD1 PHE A 66 -5.206 -4.657 -5.861 1.00 42.20 C ATOM 931 CD2 PHE A 66 -5.168 -5.695 -3.702 1.00 55.23 C ATOM 932 CE1 PHE A 66 -6.438 -4.098 -5.569 1.00 62.01 C ATOM 933 CE2 PHE A 66 -6.399 -5.140 -3.413 1.00 23.11 C ATOM 934 CZ PHE A 66 -7.032 -4.341 -4.344 1.00 33.42 C ATOM 0 H PHE A 66 -2.927 -4.715 -3.145 1.00 43.41 H new ATOM 0 HA PHE A 66 -1.038 -5.882 -5.027 1.00 35.25 H new ATOM 0 HB2 PHE A 66 -3.160 -6.347 -6.322 1.00 75.44 H new ATOM 0 HB3 PHE A 66 -3.120 -7.063 -4.723 1.00 75.44 H new ATOM 0 HD1 PHE A 66 -4.748 -4.464 -6.820 1.00 42.20 H new ATOM 0 HD2 PHE A 66 -4.678 -6.315 -2.966 1.00 55.23 H new ATOM 0 HE1 PHE A 66 -6.935 -3.473 -6.297 1.00 62.01 H new ATOM 0 HE2 PHE A 66 -6.867 -5.331 -2.458 1.00 23.11 H new ATOM 0 HZ PHE A 66 -7.993 -3.905 -4.115 1.00 33.42 H new ATOM 944 N CYS A 67 -2.171 -2.852 -5.492 1.00 20.12 N ATOM 945 CA CYS A 67 -2.072 -1.644 -6.360 1.00 23.51 C ATOM 946 C CYS A 67 -0.613 -1.219 -6.593 1.00 52.21 C ATOM 947 O CYS A 67 -0.303 -0.562 -7.588 1.00 21.13 O ATOM 948 CB CYS A 67 -2.890 -0.483 -5.760 1.00 60.52 C ATOM 949 SG CYS A 67 -4.682 -0.777 -5.767 1.00 72.13 S ATOM 0 H CYS A 67 -2.567 -2.666 -4.570 1.00 20.12 H new ATOM 0 HA CYS A 67 -2.490 -1.904 -7.333 1.00 23.51 H new ATOM 0 HB2 CYS A 67 -2.562 -0.311 -4.735 1.00 60.52 H new ATOM 0 HB3 CYS A 67 -2.677 0.428 -6.320 1.00 60.52 H new ATOM 0 HG CYS A 67 -5.237 -0.051 -6.691 1.00 72.13 H new ATOM 954 N LEU A 68 0.265 -1.577 -5.649 1.00 14.35 N ATOM 955 CA LEU A 68 1.725 -1.394 -5.796 1.00 1.52 C ATOM 956 C LEU A 68 2.303 -2.534 -6.649 1.00 45.42 C ATOM 957 O LEU A 68 1.709 -3.622 -6.725 1.00 73.14 O ATOM 958 CB LEU A 68 2.385 -1.396 -4.402 1.00 61.12 C ATOM 959 CG LEU A 68 1.951 -0.245 -3.451 1.00 11.55 C ATOM 960 CD1 LEU A 68 2.489 -0.499 -2.031 1.00 73.34 C ATOM 961 CD2 LEU A 68 2.395 1.141 -3.996 1.00 1.13 C ATOM 0 H LEU A 68 -0.009 -2.001 -4.763 1.00 14.35 H new ATOM 0 HA LEU A 68 1.926 -0.442 -6.288 1.00 1.52 H new ATOM 0 HB2 LEU A 68 2.164 -2.347 -3.917 1.00 61.12 H new ATOM 0 HB3 LEU A 68 3.466 -1.348 -4.532 1.00 61.12 H new ATOM 0 HG LEU A 68 0.862 -0.229 -3.403 1.00 11.55 H new ATOM 0 HD11 LEU A 68 2.179 0.313 -1.374 1.00 73.34 H new ATOM 0 HD12 LEU A 68 2.092 -1.442 -1.655 1.00 73.34 H new ATOM 0 HD13 LEU A 68 3.578 -0.549 -2.058 1.00 73.34 H new ATOM 0 HD21 LEU A 68 2.075 1.922 -3.307 1.00 1.13 H new ATOM 0 HD22 LEU A 68 3.481 1.164 -4.092 1.00 1.13 H new ATOM 0 HD23 LEU A 68 1.941 1.311 -4.972 1.00 1.13 H new ATOM 973 N LEU A 69 3.449 -2.285 -7.296 1.00 63.42 N ATOM 974 CA LEU A 69 4.215 -3.341 -7.963 1.00 34.43 C ATOM 975 C LEU A 69 5.664 -3.330 -7.416 1.00 24.50 C ATOM 976 O LEU A 69 6.214 -2.248 -7.189 1.00 12.41 O ATOM 977 CB LEU A 69 4.140 -3.216 -9.514 1.00 25.42 C ATOM 978 CG LEU A 69 4.725 -1.926 -10.186 1.00 54.32 C ATOM 979 CD1 LEU A 69 6.197 -2.110 -10.628 1.00 3.42 C ATOM 980 CD2 LEU A 69 3.851 -1.488 -11.372 1.00 64.25 C ATOM 0 H LEU A 69 3.866 -1.357 -7.371 1.00 63.42 H new ATOM 0 HA LEU A 69 3.776 -4.313 -7.738 1.00 34.43 H new ATOM 0 HB2 LEU A 69 4.655 -4.076 -9.942 1.00 25.42 H new ATOM 0 HB3 LEU A 69 3.092 -3.295 -9.803 1.00 25.42 H new ATOM 0 HG LEU A 69 4.714 -1.139 -9.432 1.00 54.32 H new ATOM 0 HD11 LEU A 69 6.557 -1.189 -11.088 1.00 3.42 H new ATOM 0 HD12 LEU A 69 6.811 -2.346 -9.759 1.00 3.42 H new ATOM 0 HD13 LEU A 69 6.261 -2.925 -11.349 1.00 3.42 H new ATOM 0 HD21 LEU A 69 4.274 -0.591 -11.824 1.00 64.25 H new ATOM 0 HD22 LEU A 69 3.817 -2.287 -12.113 1.00 64.25 H new ATOM 0 HD23 LEU A 69 2.841 -1.275 -11.021 1.00 64.25 H new ATOM 992 N PRO A 70 6.292 -4.516 -7.104 1.00 34.23 N ATOM 993 CA PRO A 70 5.631 -5.857 -7.108 1.00 55.14 C ATOM 994 C PRO A 70 4.499 -5.966 -6.036 1.00 54.45 C ATOM 995 O PRO A 70 4.659 -5.448 -4.925 1.00 54.34 O ATOM 996 CB PRO A 70 6.802 -6.835 -6.802 1.00 14.25 C ATOM 997 CG PRO A 70 8.043 -6.061 -7.126 1.00 71.45 C ATOM 998 CD PRO A 70 7.727 -4.636 -6.758 1.00 65.30 C ATOM 0 HA PRO A 70 5.129 -6.069 -8.052 1.00 55.14 H new ATOM 0 HB2 PRO A 70 6.793 -7.148 -5.758 1.00 14.25 H new ATOM 0 HB3 PRO A 70 6.731 -7.739 -7.407 1.00 14.25 H new ATOM 0 HG2 PRO A 70 8.898 -6.433 -6.561 1.00 71.45 H new ATOM 0 HG3 PRO A 70 8.297 -6.148 -8.183 1.00 71.45 H new ATOM 0 HD2 PRO A 70 7.905 -4.443 -5.700 1.00 65.30 H new ATOM 0 HD3 PRO A 70 8.338 -3.929 -7.319 1.00 65.30 H new ATOM 1006 N PRO A 71 3.322 -6.579 -6.380 1.00 1.01 N ATOM 1007 CA PRO A 71 2.143 -6.611 -5.479 1.00 33.52 C ATOM 1008 C PRO A 71 2.370 -7.485 -4.228 1.00 3.50 C ATOM 1009 O PRO A 71 2.760 -8.660 -4.333 1.00 13.12 O ATOM 1010 CB PRO A 71 1.022 -7.173 -6.398 1.00 41.24 C ATOM 1011 CG PRO A 71 1.736 -7.996 -7.422 1.00 24.52 C ATOM 1012 CD PRO A 71 3.042 -7.276 -7.677 1.00 43.12 C ATOM 0 HA PRO A 71 1.905 -5.633 -5.061 1.00 33.52 H new ATOM 0 HB2 PRO A 71 0.313 -7.777 -5.831 1.00 41.24 H new ATOM 0 HB3 PRO A 71 0.454 -6.368 -6.865 1.00 41.24 H new ATOM 0 HG2 PRO A 71 1.910 -9.009 -7.060 1.00 24.52 H new ATOM 0 HG3 PRO A 71 1.149 -8.081 -8.337 1.00 24.52 H new ATOM 0 HD2 PRO A 71 3.839 -7.972 -7.938 1.00 43.12 H new ATOM 0 HD3 PRO A 71 2.955 -6.568 -8.501 1.00 43.12 H new ATOM 1020 N LEU A 72 2.168 -6.874 -3.051 1.00 34.33 N ATOM 1021 CA LEU A 72 2.182 -7.573 -1.764 1.00 23.10 C ATOM 1022 C LEU A 72 0.993 -8.554 -1.703 1.00 0.41 C ATOM 1023 O LEU A 72 -0.167 -8.139 -1.741 1.00 33.00 O ATOM 1024 CB LEU A 72 2.122 -6.539 -0.601 1.00 74.24 C ATOM 1025 CG LEU A 72 3.228 -5.433 -0.620 1.00 44.21 C ATOM 1026 CD1 LEU A 72 2.942 -4.343 0.438 1.00 42.42 C ATOM 1027 CD2 LEU A 72 4.640 -6.035 -0.428 1.00 32.44 C ATOM 0 H LEU A 72 1.989 -5.873 -2.969 1.00 34.33 H new ATOM 0 HA LEU A 72 3.105 -8.143 -1.660 1.00 23.10 H new ATOM 0 HB2 LEU A 72 1.147 -6.052 -0.622 1.00 74.24 H new ATOM 0 HB3 LEU A 72 2.189 -7.078 0.344 1.00 74.24 H new ATOM 0 HG LEU A 72 3.203 -4.964 -1.604 1.00 44.21 H new ATOM 0 HD11 LEU A 72 3.726 -3.587 0.403 1.00 42.42 H new ATOM 0 HD12 LEU A 72 1.979 -3.877 0.229 1.00 42.42 H new ATOM 0 HD13 LEU A 72 2.918 -4.795 1.429 1.00 42.42 H new ATOM 0 HD21 LEU A 72 5.382 -5.236 -0.447 1.00 32.44 H new ATOM 0 HD22 LEU A 72 4.688 -6.552 0.530 1.00 32.44 H new ATOM 0 HD23 LEU A 72 4.847 -6.741 -1.232 1.00 32.44 H new ATOM 1039 N THR A 73 1.301 -9.854 -1.676 1.00 42.04 N ATOM 1040 CA THR A 73 0.292 -10.930 -1.611 1.00 63.30 C ATOM 1041 C THR A 73 -0.230 -11.147 -0.167 1.00 20.31 C ATOM 1042 O THR A 73 -1.122 -11.970 0.062 1.00 15.14 O ATOM 1043 CB THR A 73 0.899 -12.253 -2.178 1.00 50.42 C ATOM 1044 OG1 THR A 73 2.117 -12.577 -1.477 1.00 33.31 O ATOM 1045 CG2 THR A 73 1.187 -12.148 -3.690 1.00 35.20 C ATOM 0 H THR A 73 2.261 -10.198 -1.699 1.00 42.04 H new ATOM 0 HA THR A 73 -0.561 -10.630 -2.219 1.00 63.30 H new ATOM 0 HB THR A 73 0.163 -13.043 -2.028 1.00 50.42 H new ATOM 0 HG1 THR A 73 2.490 -13.408 -1.837 1.00 33.31 H new ATOM 0 HG21 THR A 73 1.608 -13.088 -4.046 1.00 35.20 H new ATOM 0 HG22 THR A 73 0.259 -11.941 -4.224 1.00 35.20 H new ATOM 0 HG23 THR A 73 1.897 -11.341 -3.870 1.00 35.20 H new ATOM 1053 N SER A 74 0.320 -10.366 0.774 1.00 23.44 N ATOM 1054 CA SER A 74 0.005 -10.447 2.204 1.00 53.22 C ATOM 1055 C SER A 74 0.301 -9.085 2.869 1.00 14.34 C ATOM 1056 O SER A 74 0.769 -8.142 2.198 1.00 35.43 O ATOM 1057 CB SER A 74 0.831 -11.592 2.861 1.00 53.23 C ATOM 1058 OG SER A 74 0.438 -11.821 4.208 1.00 3.52 O ATOM 0 H SER A 74 1.010 -9.647 0.556 1.00 23.44 H new ATOM 0 HA SER A 74 -1.052 -10.675 2.342 1.00 53.22 H new ATOM 0 HB2 SER A 74 0.704 -12.508 2.285 1.00 53.23 H new ATOM 0 HB3 SER A 74 1.891 -11.340 2.830 1.00 53.23 H new ATOM 0 HG SER A 74 0.976 -12.547 4.587 1.00 3.52 H new ATOM 1064 N ILE A 75 -0.003 -8.983 4.178 1.00 52.25 N ATOM 1065 CA ILE A 75 0.365 -7.817 5.002 1.00 53.55 C ATOM 1066 C ILE A 75 1.918 -7.726 5.101 1.00 62.52 C ATOM 1067 O ILE A 75 2.558 -8.737 5.409 1.00 74.42 O ATOM 1068 CB ILE A 75 -0.275 -7.909 6.443 1.00 61.41 C ATOM 1069 CG1 ILE A 75 -1.830 -8.059 6.341 1.00 43.51 C ATOM 1070 CG2 ILE A 75 0.118 -6.687 7.323 1.00 4.42 C ATOM 1071 CD1 ILE A 75 -2.546 -8.241 7.670 1.00 15.12 C ATOM 0 H ILE A 75 -0.509 -9.705 4.691 1.00 52.25 H new ATOM 0 HA ILE A 75 -0.024 -6.916 4.527 1.00 53.55 H new ATOM 0 HB ILE A 75 0.124 -8.797 6.933 1.00 61.41 H new ATOM 0 HG12 ILE A 75 -2.234 -7.176 5.846 1.00 43.51 H new ATOM 0 HG13 ILE A 75 -2.057 -8.913 5.703 1.00 43.51 H new ATOM 0 HG21 ILE A 75 -0.341 -6.785 8.307 1.00 4.42 H new ATOM 0 HG22 ILE A 75 1.202 -6.649 7.430 1.00 4.42 H new ATOM 0 HG23 ILE A 75 -0.232 -5.770 6.849 1.00 4.42 H new ATOM 0 HD11 ILE A 75 -3.618 -8.336 7.496 1.00 15.12 H new ATOM 0 HD12 ILE A 75 -2.177 -9.141 8.162 1.00 15.12 H new ATOM 0 HD13 ILE A 75 -2.357 -7.377 8.307 1.00 15.12 H new ATOM 1083 N PRO A 76 2.539 -6.538 4.795 1.00 74.34 N ATOM 1084 CA PRO A 76 4.021 -6.348 4.853 1.00 32.20 C ATOM 1085 C PRO A 76 4.617 -6.490 6.278 1.00 32.20 C ATOM 1086 O PRO A 76 3.880 -6.688 7.255 1.00 31.12 O ATOM 1087 CB PRO A 76 4.212 -4.912 4.284 1.00 64.41 C ATOM 1088 CG PRO A 76 2.901 -4.233 4.519 1.00 63.13 C ATOM 1089 CD PRO A 76 1.854 -5.300 4.332 1.00 65.41 C ATOM 0 HA PRO A 76 4.550 -7.117 4.291 1.00 32.20 H new ATOM 0 HB2 PRO A 76 5.024 -4.390 4.790 1.00 64.41 H new ATOM 0 HB3 PRO A 76 4.461 -4.936 3.223 1.00 64.41 H new ATOM 0 HG2 PRO A 76 2.853 -3.808 5.522 1.00 63.13 H new ATOM 0 HG3 PRO A 76 2.753 -3.412 3.818 1.00 63.13 H new ATOM 0 HD2 PRO A 76 0.959 -5.092 4.918 1.00 65.41 H new ATOM 0 HD3 PRO A 76 1.542 -5.379 3.291 1.00 65.41 H new ATOM 1097 N LYS A 77 5.960 -6.377 6.366 1.00 41.14 N ATOM 1098 CA LYS A 77 6.727 -6.555 7.615 1.00 61.42 C ATOM 1099 C LYS A 77 6.369 -5.467 8.652 1.00 3.52 C ATOM 1100 O LYS A 77 6.878 -4.337 8.575 1.00 53.40 O ATOM 1101 CB LYS A 77 8.247 -6.515 7.279 1.00 21.23 C ATOM 1102 CG LYS A 77 8.712 -7.574 6.245 1.00 3.55 C ATOM 1103 CD LYS A 77 8.812 -9.003 6.827 1.00 14.23 C ATOM 1104 CE LYS A 77 9.915 -9.136 7.896 1.00 74.43 C ATOM 1105 NZ LYS A 77 11.251 -8.732 7.389 1.00 51.32 N ATOM 0 H LYS A 77 6.547 -6.157 5.562 1.00 41.14 H new ATOM 0 HA LYS A 77 6.472 -7.518 8.057 1.00 61.42 H new ATOM 0 HB2 LYS A 77 8.495 -5.524 6.900 1.00 21.23 H new ATOM 0 HB3 LYS A 77 8.812 -6.654 8.200 1.00 21.23 H new ATOM 0 HG2 LYS A 77 8.017 -7.580 5.406 1.00 3.55 H new ATOM 0 HG3 LYS A 77 9.685 -7.282 5.851 1.00 3.55 H new ATOM 0 HD2 LYS A 77 7.853 -9.280 7.264 1.00 14.23 H new ATOM 0 HD3 LYS A 77 9.009 -9.707 6.018 1.00 14.23 H new ATOM 0 HE2 LYS A 77 9.656 -8.522 8.758 1.00 74.43 H new ATOM 0 HE3 LYS A 77 9.958 -10.169 8.242 1.00 74.43 H new ATOM 0 HZ1 LYS A 77 11.983 -9.027 8.066 1.00 51.32 H new ATOM 0 HZ2 LYS A 77 11.426 -9.187 6.470 1.00 51.32 H new ATOM 0 HZ3 LYS A 77 11.281 -7.699 7.275 1.00 51.32 H new ATOM 1119 N GLY A 78 5.460 -5.816 9.587 1.00 24.32 N ATOM 1120 CA GLY A 78 4.990 -4.886 10.618 1.00 43.52 C ATOM 1121 C GLY A 78 4.251 -3.699 10.014 1.00 14.52 C ATOM 1122 O GLY A 78 3.437 -3.880 9.097 1.00 44.44 O ATOM 0 H GLY A 78 5.039 -6.743 9.643 1.00 24.32 H new ATOM 0 HA2 GLY A 78 4.330 -5.412 11.308 1.00 43.52 H new ATOM 0 HA3 GLY A 78 5.840 -4.528 11.199 1.00 43.52 H new ATOM 1126 N GLU A 79 4.545 -2.485 10.515 1.00 11.42 N ATOM 1127 CA GLU A 79 4.024 -1.231 9.936 1.00 1.11 C ATOM 1128 C GLU A 79 4.684 -0.988 8.573 1.00 4.43 C ATOM 1129 O GLU A 79 5.839 -1.386 8.358 1.00 53.43 O ATOM 1130 CB GLU A 79 4.291 -0.037 10.885 1.00 50.32 C ATOM 1131 CG GLU A 79 3.724 -0.215 12.299 1.00 32.43 C ATOM 1132 CD GLU A 79 4.014 0.982 13.210 1.00 61.34 C ATOM 1133 OE1 GLU A 79 5.105 1.024 13.832 1.00 13.34 O ATOM 1134 OE2 GLU A 79 3.182 1.910 13.277 1.00 25.43 O ATOM 0 H GLU A 79 5.146 -2.345 11.327 1.00 11.42 H new ATOM 0 HA GLU A 79 2.946 -1.321 9.805 1.00 1.11 H new ATOM 0 HB2 GLU A 79 5.367 0.123 10.955 1.00 50.32 H new ATOM 0 HB3 GLU A 79 3.863 0.864 10.445 1.00 50.32 H new ATOM 0 HG2 GLU A 79 2.646 -0.366 12.237 1.00 32.43 H new ATOM 0 HG3 GLU A 79 4.147 -1.116 12.744 1.00 32.43 H new ATOM 1141 N TRP A 80 3.967 -0.318 7.674 1.00 52.31 N ATOM 1142 CA TRP A 80 4.402 -0.137 6.296 1.00 1.43 C ATOM 1143 C TRP A 80 4.741 1.345 6.037 1.00 0.32 C ATOM 1144 O TRP A 80 3.974 2.252 6.396 1.00 23.21 O ATOM 1145 CB TRP A 80 3.297 -0.650 5.339 1.00 24.23 C ATOM 1146 CG TRP A 80 3.618 -0.448 3.886 1.00 3.02 C ATOM 1147 CD1 TRP A 80 4.454 -1.189 3.102 1.00 65.44 C ATOM 1148 CD2 TRP A 80 3.117 0.593 3.061 1.00 72.22 C ATOM 1149 NE1 TRP A 80 4.495 -0.665 1.841 1.00 34.24 N ATOM 1150 CE2 TRP A 80 3.679 0.429 1.793 1.00 75.02 C ATOM 1151 CE3 TRP A 80 2.227 1.636 3.289 1.00 54.44 C ATOM 1152 CZ2 TRP A 80 3.389 1.280 0.745 1.00 23.12 C ATOM 1153 CZ3 TRP A 80 1.941 2.492 2.248 1.00 2.13 C ATOM 1154 CH2 TRP A 80 2.526 2.305 0.987 1.00 63.35 C ATOM 0 H TRP A 80 3.067 0.114 7.883 1.00 52.31 H new ATOM 0 HA TRP A 80 5.308 -0.715 6.112 1.00 1.43 H new ATOM 0 HB2 TRP A 80 3.134 -1.712 5.522 1.00 24.23 H new ATOM 0 HB3 TRP A 80 2.362 -0.139 5.570 1.00 24.23 H new ATOM 0 HD1 TRP A 80 5.002 -2.060 3.430 1.00 65.44 H new ATOM 0 HE1 TRP A 80 5.045 -1.031 1.063 1.00 34.24 H new ATOM 0 HE3 TRP A 80 1.771 1.772 4.258 1.00 54.44 H new ATOM 0 HZ2 TRP A 80 3.830 1.138 -0.230 1.00 23.12 H new ATOM 0 HZ3 TRP A 80 1.260 3.315 2.404 1.00 2.13 H new ATOM 0 HH2 TRP A 80 2.286 2.991 0.188 1.00 63.35 H new ATOM 1165 N LEU A 81 5.915 1.562 5.425 1.00 2.32 N ATOM 1166 CA LEU A 81 6.371 2.873 4.956 1.00 42.12 C ATOM 1167 C LEU A 81 6.240 2.935 3.425 1.00 1.11 C ATOM 1168 O LEU A 81 6.638 1.998 2.720 1.00 62.22 O ATOM 1169 CB LEU A 81 7.845 3.121 5.391 1.00 35.41 C ATOM 1170 CG LEU A 81 8.127 3.113 6.934 1.00 2.23 C ATOM 1171 CD1 LEU A 81 9.615 3.409 7.233 1.00 4.12 C ATOM 1172 CD2 LEU A 81 7.194 4.090 7.695 1.00 34.03 C ATOM 0 H LEU A 81 6.584 0.815 5.240 1.00 2.32 H new ATOM 0 HA LEU A 81 5.753 3.653 5.400 1.00 42.12 H new ATOM 0 HB2 LEU A 81 8.471 2.360 4.925 1.00 35.41 H new ATOM 0 HB3 LEU A 81 8.162 4.084 4.991 1.00 35.41 H new ATOM 0 HG LEU A 81 7.907 2.109 7.298 1.00 2.23 H new ATOM 0 HD11 LEU A 81 9.779 3.397 8.311 1.00 4.12 H new ATOM 0 HD12 LEU A 81 10.239 2.649 6.762 1.00 4.12 H new ATOM 0 HD13 LEU A 81 9.877 4.390 6.837 1.00 4.12 H new ATOM 0 HD21 LEU A 81 7.421 4.055 8.760 1.00 34.03 H new ATOM 0 HD22 LEU A 81 7.348 5.103 7.324 1.00 34.03 H new ATOM 0 HD23 LEU A 81 6.155 3.800 7.536 1.00 34.03 H new ATOM 1184 N CYS A 82 5.654 4.034 2.932 1.00 42.33 N ATOM 1185 CA CYS A 82 5.525 4.305 1.490 1.00 73.50 C ATOM 1186 C CYS A 82 6.912 4.542 0.839 1.00 53.25 C ATOM 1187 O CYS A 82 7.875 4.859 1.551 1.00 3.54 O ATOM 1188 CB CYS A 82 4.617 5.543 1.294 1.00 41.12 C ATOM 1189 SG CYS A 82 5.180 7.002 2.216 1.00 11.52 S ATOM 0 H CYS A 82 5.254 4.764 3.522 1.00 42.33 H new ATOM 0 HA CYS A 82 5.079 3.438 1.002 1.00 73.50 H new ATOM 0 HB2 CYS A 82 4.573 5.788 0.233 1.00 41.12 H new ATOM 0 HB3 CYS A 82 3.603 5.294 1.606 1.00 41.12 H new ATOM 0 HG CYS A 82 5.619 6.635 3.383 1.00 11.52 H new ATOM 1194 N PRO A 83 7.051 4.393 -0.519 1.00 1.14 N ATOM 1195 CA PRO A 83 8.297 4.778 -1.247 1.00 10.10 C ATOM 1196 C PRO A 83 8.687 6.268 -1.032 1.00 14.33 C ATOM 1197 O PRO A 83 9.842 6.643 -1.248 1.00 53.31 O ATOM 1198 CB PRO A 83 7.954 4.477 -2.726 1.00 45.14 C ATOM 1199 CG PRO A 83 6.870 3.442 -2.664 1.00 34.52 C ATOM 1200 CD PRO A 83 6.046 3.796 -1.445 1.00 23.43 C ATOM 0 HA PRO A 83 9.169 4.230 -0.890 1.00 10.10 H new ATOM 0 HB2 PRO A 83 7.615 5.374 -3.244 1.00 45.14 H new ATOM 0 HB3 PRO A 83 8.825 4.106 -3.267 1.00 45.14 H new ATOM 0 HG2 PRO A 83 6.261 3.456 -3.568 1.00 34.52 H new ATOM 0 HG3 PRO A 83 7.289 2.439 -2.578 1.00 34.52 H new ATOM 0 HD2 PRO A 83 5.251 4.502 -1.687 1.00 23.43 H new ATOM 0 HD3 PRO A 83 5.570 2.917 -1.011 1.00 23.43 H new ATOM 1208 N ARG A 84 7.695 7.098 -0.619 1.00 32.31 N ATOM 1209 CA ARG A 84 7.919 8.500 -0.182 1.00 52.51 C ATOM 1210 C ARG A 84 8.829 8.533 1.078 1.00 4.03 C ATOM 1211 O ARG A 84 9.783 9.310 1.151 1.00 61.23 O ATOM 1212 CB ARG A 84 6.569 9.229 0.153 1.00 72.30 C ATOM 1213 CG ARG A 84 5.629 9.621 -1.024 1.00 2.42 C ATOM 1214 CD ARG A 84 4.954 8.436 -1.738 1.00 30.24 C ATOM 1215 NE ARG A 84 5.816 7.825 -2.767 1.00 70.12 N ATOM 1216 CZ ARG A 84 5.393 7.021 -3.755 1.00 70.10 C ATOM 1217 NH1 ARG A 84 4.105 6.693 -3.884 1.00 4.21 N ATOM 1218 NH2 ARG A 84 6.254 6.571 -4.641 1.00 12.43 N ATOM 0 H ARG A 84 6.716 6.813 -0.580 1.00 32.31 H new ATOM 0 HA ARG A 84 8.401 9.020 -1.010 1.00 52.51 H new ATOM 0 HB2 ARG A 84 6.004 8.588 0.830 1.00 72.30 H new ATOM 0 HB3 ARG A 84 6.810 10.139 0.703 1.00 72.30 H new ATOM 0 HG2 ARG A 84 4.854 10.287 -0.644 1.00 2.42 H new ATOM 0 HG3 ARG A 84 6.205 10.187 -1.756 1.00 2.42 H new ATOM 0 HD2 ARG A 84 4.683 7.680 -1.001 1.00 30.24 H new ATOM 0 HD3 ARG A 84 4.028 8.776 -2.201 1.00 30.24 H new ATOM 0 HE ARG A 84 6.814 8.030 -2.724 1.00 70.12 H new ATOM 0 HH11 ARG A 84 3.418 7.055 -3.223 1.00 4.21 H new ATOM 0 HH12 ARG A 84 3.808 6.080 -4.643 1.00 4.21 H new ATOM 0 HH21 ARG A 84 7.238 6.833 -4.575 1.00 12.43 H new ATOM 0 HH22 ARG A 84 5.938 5.960 -5.394 1.00 12.43 H new ATOM 1232 N CYS A 85 8.494 7.664 2.067 1.00 40.53 N ATOM 1233 CA CYS A 85 9.236 7.552 3.351 1.00 24.15 C ATOM 1234 C CYS A 85 10.652 7.005 3.124 1.00 24.31 C ATOM 1235 O CYS A 85 11.616 7.459 3.744 1.00 1.34 O ATOM 1236 CB CYS A 85 8.481 6.622 4.320 1.00 31.31 C ATOM 1237 SG CYS A 85 6.782 7.108 4.611 1.00 75.11 S ATOM 0 H CYS A 85 7.704 7.023 1.997 1.00 40.53 H new ATOM 0 HA CYS A 85 9.311 8.550 3.782 1.00 24.15 H new ATOM 0 HB2 CYS A 85 8.496 5.608 3.921 1.00 31.31 H new ATOM 0 HB3 CYS A 85 9.011 6.598 5.272 1.00 31.31 H new ATOM 0 HG CYS A 85 6.348 7.797 3.598 1.00 75.11 H new ATOM 1242 N VAL A 86 10.737 6.031 2.209 1.00 74.13 N ATOM 1243 CA VAL A 86 11.993 5.368 1.845 1.00 74.51 C ATOM 1244 C VAL A 86 12.927 6.371 1.142 1.00 62.55 C ATOM 1245 O VAL A 86 14.131 6.431 1.461 1.00 15.12 O ATOM 1246 CB VAL A 86 11.714 4.124 0.917 1.00 51.41 C ATOM 1247 CG1 VAL A 86 13.020 3.415 0.479 1.00 33.33 C ATOM 1248 CG2 VAL A 86 10.736 3.130 1.600 1.00 20.21 C ATOM 0 H VAL A 86 9.928 5.679 1.697 1.00 74.13 H new ATOM 0 HA VAL A 86 12.480 5.010 2.752 1.00 74.51 H new ATOM 0 HB VAL A 86 11.240 4.500 0.010 1.00 51.41 H new ATOM 0 HG11 VAL A 86 12.776 2.565 -0.158 1.00 33.33 H new ATOM 0 HG12 VAL A 86 13.646 4.115 -0.074 1.00 33.33 H new ATOM 0 HG13 VAL A 86 13.557 3.065 1.360 1.00 33.33 H new ATOM 0 HG21 VAL A 86 10.560 2.281 0.939 1.00 20.21 H new ATOM 0 HG22 VAL A 86 11.170 2.778 2.536 1.00 20.21 H new ATOM 0 HG23 VAL A 86 9.791 3.632 1.805 1.00 20.21 H new ATOM 1258 N VAL A 87 12.323 7.176 0.221 1.00 13.33 N ATOM 1259 CA VAL A 87 13.002 8.185 -0.645 1.00 0.43 C ATOM 1260 C VAL A 87 13.782 7.497 -1.795 1.00 75.10 C ATOM 1261 O VAL A 87 13.638 7.879 -2.970 1.00 3.34 O ATOM 1262 CB VAL A 87 13.923 9.199 0.152 1.00 45.21 C ATOM 1263 CG1 VAL A 87 14.607 10.222 -0.785 1.00 43.31 C ATOM 1264 CG2 VAL A 87 13.133 9.912 1.280 1.00 43.10 C ATOM 0 H VAL A 87 11.317 7.139 0.056 1.00 13.33 H new ATOM 0 HA VAL A 87 12.206 8.792 -1.077 1.00 0.43 H new ATOM 0 HB VAL A 87 14.714 8.611 0.617 1.00 45.21 H new ATOM 0 HG11 VAL A 87 15.228 10.897 -0.196 1.00 43.31 H new ATOM 0 HG12 VAL A 87 15.229 9.694 -1.508 1.00 43.31 H new ATOM 0 HG13 VAL A 87 13.846 10.797 -1.313 1.00 43.31 H new ATOM 0 HG21 VAL A 87 13.793 10.600 1.807 1.00 43.10 H new ATOM 0 HG22 VAL A 87 12.301 10.467 0.847 1.00 43.10 H new ATOM 0 HG23 VAL A 87 12.749 9.170 1.980 1.00 43.10 H new