USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=17 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 151:sc= -5.65! USER MOD Set 1.2: A 59 CYS SG : rot 87:sc= -5.25! USER MOD Set 1.3: A 82 CYS SG : rot -152:sc= -10.8! USER MOD Set 1.4: A 85 CYS SG : rot 113:sc= -5.89! USER MOD Set 2.1: A 41 CYS SG : rot 137:sc= -2.89! USER MOD Set 2.2: A 44 CYS SG : rot 70:sc= -1.4! USER MOD Set 2.3: A 64 HIS : no HE2:sc= -0.0714 K(o=-13,f=-41!) USER MOD Set 2.4: A 67 CYS SG : rot -159:sc= -8.75! USER MOD Set 3.1: A 42 HIS : no HD1:sc= 0.439 K(o=1,f=-2.3) USER MOD Set 3.2: A 63 TYR OH : rot 52:sc= 0.571 USER MOD Single : A 38 LYS NZ :NH3+ -169:sc=-0.00246 (180deg=-0.144) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.0091) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -138:sc= -1.28 (180deg=-2.22) USER MOD Single : A 62 SER OG : rot 80:sc= -2.18 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.0379 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0.014 USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 510 N LYS A 38 -10.535 10.556 2.439 1.00 74.12 N ATOM 511 CA LYS A 38 -11.031 9.366 3.143 1.00 15.04 C ATOM 512 C LYS A 38 -9.846 8.407 3.390 1.00 71.00 C ATOM 513 O LYS A 38 -10.019 7.334 3.972 1.00 15.03 O ATOM 514 CB LYS A 38 -12.142 8.706 2.273 1.00 5.35 C ATOM 515 CG LYS A 38 -12.869 7.506 2.913 1.00 73.32 C ATOM 516 CD LYS A 38 -13.811 6.787 1.914 1.00 35.33 C ATOM 517 CE LYS A 38 -14.485 5.547 2.519 1.00 72.33 C ATOM 518 NZ LYS A 38 -13.491 4.527 2.946 1.00 32.43 N ATOM 0 HA LYS A 38 -11.463 9.624 4.110 1.00 15.04 H new ATOM 0 HB2 LYS A 38 -12.883 9.466 2.025 1.00 5.35 H new ATOM 0 HB3 LYS A 38 -11.696 8.378 1.334 1.00 5.35 H new ATOM 0 HG2 LYS A 38 -12.132 6.796 3.289 1.00 73.32 H new ATOM 0 HG3 LYS A 38 -13.447 7.850 3.771 1.00 73.32 H new ATOM 0 HD2 LYS A 38 -14.578 7.485 1.579 1.00 35.33 H new ATOM 0 HD3 LYS A 38 -13.241 6.492 1.033 1.00 35.33 H new ATOM 0 HE2 LYS A 38 -15.090 5.845 3.375 1.00 72.33 H new ATOM 0 HE3 LYS A 38 -15.163 5.109 1.786 1.00 72.33 H new ATOM 0 HZ1 LYS A 38 -13.981 3.638 3.173 1.00 32.43 H new ATOM 0 HZ2 LYS A 38 -12.812 4.361 2.176 1.00 32.43 H new ATOM 0 HZ3 LYS A 38 -12.984 4.868 3.788 1.00 32.43 H new ATOM 532 N TYR A 39 -8.628 8.853 2.982 1.00 41.53 N ATOM 533 CA TYR A 39 -7.416 8.017 2.922 1.00 4.42 C ATOM 534 C TYR A 39 -7.656 6.862 1.941 1.00 1.42 C ATOM 535 O TYR A 39 -7.833 5.703 2.328 1.00 74.54 O ATOM 536 CB TYR A 39 -6.970 7.547 4.337 1.00 75.11 C ATOM 537 CG TYR A 39 -6.553 8.705 5.233 1.00 60.30 C ATOM 538 CD1 TYR A 39 -5.258 9.198 5.177 1.00 31.12 C ATOM 539 CD2 TYR A 39 -7.445 9.309 6.121 1.00 41.02 C ATOM 540 CE1 TYR A 39 -4.860 10.254 5.961 1.00 12.51 C ATOM 541 CE2 TYR A 39 -7.056 10.372 6.906 1.00 53.35 C ATOM 542 CZ TYR A 39 -5.761 10.834 6.836 1.00 32.15 C ATOM 543 OH TYR A 39 -5.379 11.890 7.632 1.00 41.31 O ATOM 0 H TYR A 39 -8.467 9.815 2.684 1.00 41.53 H new ATOM 0 HA TYR A 39 -6.579 8.606 2.547 1.00 4.42 H new ATOM 0 HB2 TYR A 39 -7.788 7.003 4.810 1.00 75.11 H new ATOM 0 HB3 TYR A 39 -6.138 6.850 4.239 1.00 75.11 H new ATOM 0 HD1 TYR A 39 -4.547 8.742 4.503 1.00 31.12 H new ATOM 0 HD2 TYR A 39 -8.456 8.937 6.194 1.00 41.02 H new ATOM 0 HE1 TYR A 39 -3.849 10.629 5.894 1.00 12.51 H new ATOM 0 HE2 TYR A 39 -7.764 10.841 7.573 1.00 53.35 H new ATOM 0 HH TYR A 39 -6.137 12.174 8.184 1.00 41.31 H new ATOM 553 N ILE A 40 -7.735 7.245 0.660 1.00 71.32 N ATOM 554 CA ILE A 40 -8.141 6.373 -0.450 1.00 33.14 C ATOM 555 C ILE A 40 -6.912 5.758 -1.144 1.00 41.35 C ATOM 556 O ILE A 40 -5.813 6.322 -1.086 1.00 1.55 O ATOM 557 CB ILE A 40 -8.972 7.236 -1.487 1.00 63.24 C ATOM 558 CG1 ILE A 40 -10.139 8.009 -0.785 1.00 5.53 C ATOM 559 CG2 ILE A 40 -9.520 6.374 -2.640 1.00 33.44 C ATOM 560 CD1 ILE A 40 -10.892 8.979 -1.691 1.00 60.25 C ATOM 0 H ILE A 40 -7.513 8.194 0.359 1.00 71.32 H new ATOM 0 HA ILE A 40 -8.750 5.556 -0.063 1.00 33.14 H new ATOM 0 HB ILE A 40 -8.283 7.966 -1.911 1.00 63.24 H new ATOM 0 HG12 ILE A 40 -10.847 7.285 -0.382 1.00 5.53 H new ATOM 0 HG13 ILE A 40 -9.733 8.563 0.061 1.00 5.53 H new ATOM 0 HG21 ILE A 40 -10.084 7.003 -3.329 1.00 33.44 H new ATOM 0 HG22 ILE A 40 -8.691 5.907 -3.171 1.00 33.44 H new ATOM 0 HG23 ILE A 40 -10.174 5.601 -2.237 1.00 33.44 H new ATOM 0 HD11 ILE A 40 -11.682 9.470 -1.122 1.00 60.25 H new ATOM 0 HD12 ILE A 40 -10.201 9.730 -2.074 1.00 60.25 H new ATOM 0 HD13 ILE A 40 -11.332 8.431 -2.525 1.00 60.25 H new ATOM 572 N CYS A 41 -7.118 4.604 -1.807 1.00 12.04 N ATOM 573 CA CYS A 41 -6.101 3.977 -2.618 1.00 14.12 C ATOM 574 C CYS A 41 -5.793 4.883 -3.819 1.00 54.01 C ATOM 575 O CYS A 41 -6.598 5.007 -4.747 1.00 24.24 O ATOM 576 CB CYS A 41 -6.575 2.596 -3.074 1.00 21.12 C ATOM 577 SG CYS A 41 -5.301 1.657 -3.985 1.00 64.44 S ATOM 0 H CYS A 41 -8.001 4.094 -1.784 1.00 12.04 H new ATOM 0 HA CYS A 41 -5.189 3.841 -2.037 1.00 14.12 H new ATOM 0 HB2 CYS A 41 -6.886 2.021 -2.202 1.00 21.12 H new ATOM 0 HB3 CYS A 41 -7.453 2.713 -3.709 1.00 21.12 H new ATOM 0 HG CYS A 41 -5.293 0.424 -3.573 1.00 64.44 H new ATOM 582 N HIS A 42 -4.605 5.505 -3.760 1.00 52.03 N ATOM 583 CA HIS A 42 -4.145 6.564 -4.689 1.00 54.01 C ATOM 584 C HIS A 42 -3.808 5.993 -6.102 1.00 10.14 C ATOM 585 O HIS A 42 -3.380 6.729 -6.997 1.00 52.33 O ATOM 586 CB HIS A 42 -2.927 7.304 -4.038 1.00 5.44 C ATOM 587 CG HIS A 42 -2.442 8.520 -4.771 1.00 21.14 C ATOM 588 ND1 HIS A 42 -1.110 8.778 -4.972 1.00 72.00 N ATOM 589 CD2 HIS A 42 -3.114 9.550 -5.341 1.00 60.24 C ATOM 590 CE1 HIS A 42 -0.977 9.909 -5.633 1.00 12.10 C ATOM 591 NE2 HIS A 42 -2.177 10.398 -5.868 1.00 72.33 N ATOM 0 H HIS A 42 -3.913 5.282 -3.045 1.00 52.03 H new ATOM 0 HA HIS A 42 -4.950 7.281 -4.851 1.00 54.01 H new ATOM 0 HB2 HIS A 42 -3.202 7.598 -3.025 1.00 5.44 H new ATOM 0 HB3 HIS A 42 -2.100 6.599 -3.952 1.00 5.44 H new ATOM 0 HD2 HIS A 42 -4.186 9.678 -5.373 1.00 60.24 H new ATOM 0 HE1 HIS A 42 -0.042 10.359 -5.932 1.00 12.10 H new ATOM 0 HE2 HIS A 42 -2.376 11.268 -6.363 1.00 72.33 H new ATOM 600 N ILE A 43 -4.025 4.673 -6.301 1.00 11.12 N ATOM 601 CA ILE A 43 -3.873 4.010 -7.613 1.00 3.11 C ATOM 602 C ILE A 43 -5.240 3.456 -8.095 1.00 2.41 C ATOM 603 O ILE A 43 -5.526 3.448 -9.299 1.00 34.51 O ATOM 604 CB ILE A 43 -2.777 2.871 -7.578 1.00 1.22 C ATOM 605 CG1 ILE A 43 -1.403 3.452 -7.115 1.00 41.13 C ATOM 606 CG2 ILE A 43 -2.643 2.187 -8.961 1.00 3.51 C ATOM 607 CD1 ILE A 43 -0.276 2.439 -7.029 1.00 41.54 C ATOM 0 H ILE A 43 -4.311 4.039 -5.555 1.00 11.12 H new ATOM 0 HA ILE A 43 -3.527 4.758 -8.326 1.00 3.11 H new ATOM 0 HB ILE A 43 -3.094 2.115 -6.859 1.00 1.22 H new ATOM 0 HG12 ILE A 43 -1.109 4.243 -7.805 1.00 41.13 H new ATOM 0 HG13 ILE A 43 -1.532 3.914 -6.136 1.00 41.13 H new ATOM 0 HG21 ILE A 43 -1.883 1.408 -8.909 1.00 3.51 H new ATOM 0 HG22 ILE A 43 -3.598 1.744 -9.242 1.00 3.51 H new ATOM 0 HG23 ILE A 43 -2.353 2.927 -9.707 1.00 3.51 H new ATOM 0 HD11 ILE A 43 0.636 2.937 -6.700 1.00 41.54 H new ATOM 0 HD12 ILE A 43 -0.542 1.659 -6.316 1.00 41.54 H new ATOM 0 HD13 ILE A 43 -0.112 1.993 -8.010 1.00 41.54 H new ATOM 619 N CYS A 44 -6.109 3.033 -7.139 1.00 72.40 N ATOM 620 CA CYS A 44 -7.441 2.461 -7.478 1.00 40.41 C ATOM 621 C CYS A 44 -8.481 3.564 -7.726 1.00 45.02 C ATOM 622 O CYS A 44 -9.525 3.275 -8.315 1.00 20.25 O ATOM 623 CB CYS A 44 -7.966 1.531 -6.355 1.00 43.30 C ATOM 624 SG CYS A 44 -7.002 0.006 -6.116 1.00 43.12 S ATOM 0 H CYS A 44 -5.915 3.076 -6.139 1.00 72.40 H new ATOM 0 HA CYS A 44 -7.301 1.882 -8.391 1.00 40.41 H new ATOM 0 HB2 CYS A 44 -7.978 2.087 -5.418 1.00 43.30 H new ATOM 0 HB3 CYS A 44 -8.998 1.261 -6.579 1.00 43.30 H new ATOM 0 HG CYS A 44 -5.841 0.301 -5.612 1.00 43.12 H new ATOM 629 N ASN A 45 -8.206 4.794 -7.216 1.00 14.21 N ATOM 630 CA ASN A 45 -9.118 5.973 -7.282 1.00 13.32 C ATOM 631 C ASN A 45 -10.272 5.877 -6.246 1.00 54.34 C ATOM 632 O ASN A 45 -10.649 6.885 -5.632 1.00 11.34 O ATOM 633 CB ASN A 45 -9.672 6.218 -8.717 1.00 0.43 C ATOM 634 CG ASN A 45 -10.645 7.392 -8.828 1.00 64.23 C ATOM 635 OD1 ASN A 45 -11.858 7.226 -8.705 1.00 63.32 O ATOM 636 ND2 ASN A 45 -10.119 8.578 -9.046 1.00 42.02 N ATOM 0 H ASN A 45 -7.329 5.000 -6.738 1.00 14.21 H new ATOM 0 HA ASN A 45 -8.511 6.839 -7.020 1.00 13.32 H new ATOM 0 HB2 ASN A 45 -8.834 6.392 -9.392 1.00 0.43 H new ATOM 0 HB3 ASN A 45 -10.174 5.313 -9.059 1.00 0.43 H new ATOM 0 HD21 ASN A 45 -10.722 9.398 -9.118 1.00 42.02 H new ATOM 0 HD22 ASN A 45 -9.109 8.678 -9.143 1.00 42.02 H new ATOM 643 N ARG A 46 -10.830 4.667 -6.078 1.00 53.43 N ATOM 644 CA ARG A 46 -11.830 4.359 -5.047 1.00 43.53 C ATOM 645 C ARG A 46 -11.193 3.553 -3.902 1.00 71.12 C ATOM 646 O ARG A 46 -10.067 3.036 -4.031 1.00 32.34 O ATOM 647 CB ARG A 46 -12.996 3.561 -5.672 1.00 30.45 C ATOM 648 CG ARG A 46 -13.786 4.334 -6.749 1.00 3.52 C ATOM 649 CD ARG A 46 -14.968 3.524 -7.309 1.00 21.34 C ATOM 650 NE ARG A 46 -15.750 4.302 -8.284 1.00 34.44 N ATOM 651 CZ ARG A 46 -16.415 3.788 -9.332 1.00 13.53 C ATOM 652 NH1 ARG A 46 -16.393 2.480 -9.573 1.00 31.44 N ATOM 653 NH2 ARG A 46 -17.100 4.593 -10.126 1.00 51.42 N ATOM 0 H ARG A 46 -10.595 3.865 -6.663 1.00 53.43 H new ATOM 0 HA ARG A 46 -12.213 5.295 -4.639 1.00 43.53 H new ATOM 0 HB2 ARG A 46 -12.600 2.647 -6.114 1.00 30.45 H new ATOM 0 HB3 ARG A 46 -13.682 3.261 -4.880 1.00 30.45 H new ATOM 0 HG2 ARG A 46 -14.158 5.266 -6.323 1.00 3.52 H new ATOM 0 HG3 ARG A 46 -13.115 4.602 -7.565 1.00 3.52 H new ATOM 0 HD2 ARG A 46 -14.595 2.617 -7.784 1.00 21.34 H new ATOM 0 HD3 ARG A 46 -15.616 3.212 -6.490 1.00 21.34 H new ATOM 0 HE ARG A 46 -15.790 5.313 -8.153 1.00 34.44 H new ATOM 0 HH11 ARG A 46 -15.868 1.857 -8.959 1.00 31.44 H new ATOM 0 HH12 ARG A 46 -16.901 2.100 -10.371 1.00 31.44 H new ATOM 0 HH21 ARG A 46 -17.121 5.596 -9.941 1.00 51.42 H new ATOM 0 HH22 ARG A 46 -17.608 4.211 -10.924 1.00 51.42 H new ATOM 667 N GLY A 47 -11.924 3.483 -2.777 1.00 70.24 N ATOM 668 CA GLY A 47 -11.508 2.707 -1.611 1.00 11.34 C ATOM 669 C GLY A 47 -11.426 1.207 -1.901 1.00 51.31 C ATOM 670 O GLY A 47 -10.486 0.543 -1.452 1.00 51.35 O ATOM 0 H GLY A 47 -12.816 3.963 -2.657 1.00 70.24 H new ATOM 0 HA2 GLY A 47 -10.535 3.061 -1.272 1.00 11.34 H new ATOM 0 HA3 GLY A 47 -12.211 2.878 -0.796 1.00 11.34 H new ATOM 674 N ASP A 48 -12.428 0.699 -2.651 1.00 35.31 N ATOM 675 CA ASP A 48 -12.474 -0.676 -3.186 1.00 31.01 C ATOM 676 C ASP A 48 -12.486 -1.727 -2.044 1.00 21.02 C ATOM 677 O ASP A 48 -13.562 -2.113 -1.573 1.00 32.52 O ATOM 678 CB ASP A 48 -11.322 -0.896 -4.213 1.00 25.24 C ATOM 679 CG ASP A 48 -11.419 -2.235 -4.954 1.00 72.41 C ATOM 680 OD1 ASP A 48 -12.243 -2.347 -5.888 1.00 33.12 O ATOM 681 OD2 ASP A 48 -10.670 -3.173 -4.615 1.00 4.34 O ATOM 0 H ASP A 48 -13.248 1.250 -2.907 1.00 35.31 H new ATOM 0 HA ASP A 48 -13.411 -0.815 -3.726 1.00 31.01 H new ATOM 0 HB2 ASP A 48 -11.333 -0.084 -4.940 1.00 25.24 H new ATOM 0 HB3 ASP A 48 -10.366 -0.845 -3.693 1.00 25.24 H new ATOM 686 N VAL A 49 -11.296 -2.166 -1.584 1.00 24.21 N ATOM 687 CA VAL A 49 -11.155 -3.100 -0.441 1.00 44.31 C ATOM 688 C VAL A 49 -10.434 -2.384 0.716 1.00 51.10 C ATOM 689 O VAL A 49 -9.203 -2.246 0.708 1.00 34.34 O ATOM 690 CB VAL A 49 -10.392 -4.427 -0.842 1.00 33.41 C ATOM 691 CG1 VAL A 49 -10.173 -5.354 0.383 1.00 33.10 C ATOM 692 CG2 VAL A 49 -11.145 -5.164 -1.975 1.00 14.50 C ATOM 0 H VAL A 49 -10.405 -1.885 -1.992 1.00 24.21 H new ATOM 0 HA VAL A 49 -12.154 -3.399 -0.122 1.00 44.31 H new ATOM 0 HB VAL A 49 -9.406 -4.147 -1.212 1.00 33.41 H new ATOM 0 HG11 VAL A 49 -9.646 -6.255 0.068 1.00 33.10 H new ATOM 0 HG12 VAL A 49 -9.581 -4.831 1.134 1.00 33.10 H new ATOM 0 HG13 VAL A 49 -11.138 -5.628 0.809 1.00 33.10 H new ATOM 0 HG21 VAL A 49 -10.606 -6.074 -2.238 1.00 14.50 H new ATOM 0 HG22 VAL A 49 -12.149 -5.421 -1.637 1.00 14.50 H new ATOM 0 HG23 VAL A 49 -11.211 -4.516 -2.849 1.00 14.50 H new ATOM 702 N GLU A 50 -11.220 -1.919 1.697 1.00 63.01 N ATOM 703 CA GLU A 50 -10.700 -1.214 2.886 1.00 24.13 C ATOM 704 C GLU A 50 -9.879 -2.154 3.799 1.00 2.32 C ATOM 705 O GLU A 50 -9.001 -1.704 4.544 1.00 72.14 O ATOM 706 CB GLU A 50 -11.872 -0.571 3.675 1.00 3.35 C ATOM 707 CG GLU A 50 -12.941 -1.579 4.167 1.00 24.14 C ATOM 708 CD GLU A 50 -14.058 -0.930 4.998 1.00 74.31 C ATOM 709 OE1 GLU A 50 -13.798 -0.552 6.157 1.00 33.14 O ATOM 710 OE2 GLU A 50 -15.195 -0.775 4.498 1.00 73.42 O ATOM 0 H GLU A 50 -12.235 -2.019 1.692 1.00 63.01 H new ATOM 0 HA GLU A 50 -10.026 -0.429 2.543 1.00 24.13 H new ATOM 0 HB2 GLU A 50 -11.466 -0.041 4.537 1.00 3.35 H new ATOM 0 HB3 GLU A 50 -12.356 0.173 3.042 1.00 3.35 H new ATOM 0 HG2 GLU A 50 -13.383 -2.077 3.304 1.00 24.14 H new ATOM 0 HG3 GLU A 50 -12.455 -2.349 4.765 1.00 24.14 H new ATOM 717 N GLU A 51 -10.184 -3.457 3.713 1.00 22.41 N ATOM 718 CA GLU A 51 -9.524 -4.523 4.501 1.00 13.12 C ATOM 719 C GLU A 51 -8.027 -4.677 4.156 1.00 72.33 C ATOM 720 O GLU A 51 -7.234 -5.112 4.999 1.00 4.41 O ATOM 721 CB GLU A 51 -10.258 -5.863 4.255 1.00 10.43 C ATOM 722 CG GLU A 51 -11.767 -5.829 4.557 1.00 33.30 C ATOM 723 CD GLU A 51 -12.492 -7.077 4.033 1.00 24.12 C ATOM 724 OE1 GLU A 51 -12.723 -7.160 2.804 1.00 31.13 O ATOM 725 OE2 GLU A 51 -12.808 -7.991 4.822 1.00 4.11 O ATOM 0 H GLU A 51 -10.906 -3.811 3.086 1.00 22.41 H new ATOM 0 HA GLU A 51 -9.581 -4.240 5.552 1.00 13.12 H new ATOM 0 HB2 GLU A 51 -10.115 -6.155 3.215 1.00 10.43 H new ATOM 0 HB3 GLU A 51 -9.795 -6.635 4.870 1.00 10.43 H new ATOM 0 HG2 GLU A 51 -11.919 -5.748 5.633 1.00 33.30 H new ATOM 0 HG3 GLU A 51 -12.206 -4.939 4.105 1.00 33.30 H new ATOM 732 N SER A 52 -7.667 -4.359 2.903 1.00 12.54 N ATOM 733 CA SER A 52 -6.270 -4.430 2.418 1.00 23.45 C ATOM 734 C SER A 52 -5.702 -3.027 2.147 1.00 54.22 C ATOM 735 O SER A 52 -4.640 -2.885 1.525 1.00 42.31 O ATOM 736 CB SER A 52 -6.219 -5.297 1.144 1.00 42.11 C ATOM 737 OG SER A 52 -6.762 -6.593 1.385 1.00 13.14 O ATOM 0 H SER A 52 -8.331 -4.045 2.195 1.00 12.54 H new ATOM 0 HA SER A 52 -5.651 -4.886 3.191 1.00 23.45 H new ATOM 0 HB2 SER A 52 -6.776 -4.808 0.345 1.00 42.11 H new ATOM 0 HB3 SER A 52 -5.188 -5.389 0.803 1.00 42.11 H new ATOM 0 HG SER A 52 -6.720 -7.123 0.562 1.00 13.14 H new ATOM 743 N MET A 53 -6.413 -1.996 2.633 1.00 2.25 N ATOM 744 CA MET A 53 -6.006 -0.600 2.478 1.00 11.53 C ATOM 745 C MET A 53 -4.956 -0.244 3.540 1.00 74.43 C ATOM 746 O MET A 53 -5.267 -0.124 4.734 1.00 63.44 O ATOM 747 CB MET A 53 -7.234 0.331 2.580 1.00 20.11 C ATOM 748 CG MET A 53 -6.929 1.823 2.401 1.00 30.51 C ATOM 749 SD MET A 53 -8.414 2.836 2.549 1.00 73.52 S ATOM 750 CE MET A 53 -9.430 2.156 1.241 1.00 23.53 C ATOM 0 H MET A 53 -7.287 -2.113 3.145 1.00 2.25 H new ATOM 0 HA MET A 53 -5.561 -0.463 1.492 1.00 11.53 H new ATOM 0 HB2 MET A 53 -7.963 0.031 1.827 1.00 20.11 H new ATOM 0 HB3 MET A 53 -7.703 0.185 3.553 1.00 20.11 H new ATOM 0 HG2 MET A 53 -6.200 2.137 3.148 1.00 30.51 H new ATOM 0 HG3 MET A 53 -6.474 1.986 1.424 1.00 30.51 H new ATOM 0 HE1 MET A 53 -9.926 2.966 0.707 1.00 23.53 H new ATOM 0 HE2 MET A 53 -8.803 1.595 0.548 1.00 23.53 H new ATOM 0 HE3 MET A 53 -10.180 1.492 1.671 1.00 23.53 H new ATOM 760 N LEU A 54 -3.718 -0.112 3.075 1.00 32.15 N ATOM 761 CA LEU A 54 -2.554 0.273 3.879 1.00 73.24 C ATOM 762 C LEU A 54 -2.478 1.804 3.963 1.00 45.04 C ATOM 763 O LEU A 54 -2.756 2.493 2.971 1.00 14.02 O ATOM 764 CB LEU A 54 -1.269 -0.279 3.216 1.00 53.12 C ATOM 765 CG LEU A 54 -1.252 -1.800 2.923 1.00 71.12 C ATOM 766 CD1 LEU A 54 0.008 -2.188 2.118 1.00 73.43 C ATOM 767 CD2 LEU A 54 -1.381 -2.624 4.228 1.00 32.30 C ATOM 0 H LEU A 54 -3.485 -0.275 2.095 1.00 32.15 H new ATOM 0 HA LEU A 54 -2.648 -0.139 4.884 1.00 73.24 H new ATOM 0 HB2 LEU A 54 -1.112 0.253 2.278 1.00 53.12 H new ATOM 0 HB3 LEU A 54 -0.422 -0.045 3.861 1.00 53.12 H new ATOM 0 HG LEU A 54 -2.120 -2.039 2.309 1.00 71.12 H new ATOM 0 HD11 LEU A 54 -0.001 -3.260 1.923 1.00 73.43 H new ATOM 0 HD12 LEU A 54 0.016 -1.647 1.171 1.00 73.43 H new ATOM 0 HD13 LEU A 54 0.899 -1.930 2.690 1.00 73.43 H new ATOM 0 HD21 LEU A 54 -1.366 -3.688 3.990 1.00 32.30 H new ATOM 0 HD22 LEU A 54 -0.548 -2.389 4.891 1.00 32.30 H new ATOM 0 HD23 LEU A 54 -2.320 -2.376 4.723 1.00 32.30 H new ATOM 779 N LEU A 55 -2.103 2.325 5.138 1.00 10.35 N ATOM 780 CA LEU A 55 -1.974 3.784 5.386 1.00 44.33 C ATOM 781 C LEU A 55 -0.504 4.123 5.698 1.00 41.40 C ATOM 782 O LEU A 55 0.066 3.582 6.649 1.00 51.13 O ATOM 783 CB LEU A 55 -2.955 4.218 6.546 1.00 1.21 C ATOM 784 CG LEU A 55 -3.104 5.764 6.877 1.00 54.12 C ATOM 785 CD1 LEU A 55 -2.031 6.271 7.872 1.00 51.14 C ATOM 786 CD2 LEU A 55 -3.072 6.613 5.593 1.00 72.35 C ATOM 0 H LEU A 55 -1.878 1.753 5.952 1.00 10.35 H new ATOM 0 HA LEU A 55 -2.259 4.347 4.497 1.00 44.33 H new ATOM 0 HB2 LEU A 55 -3.946 3.835 6.302 1.00 1.21 H new ATOM 0 HB3 LEU A 55 -2.633 3.714 7.457 1.00 1.21 H new ATOM 0 HG LEU A 55 -4.075 5.878 7.358 1.00 54.12 H new ATOM 0 HD11 LEU A 55 -2.183 7.334 8.060 1.00 51.14 H new ATOM 0 HD12 LEU A 55 -2.115 5.721 8.809 1.00 51.14 H new ATOM 0 HD13 LEU A 55 -1.039 6.116 7.448 1.00 51.14 H new ATOM 0 HD21 LEU A 55 -3.176 7.667 5.851 1.00 72.35 H new ATOM 0 HD22 LEU A 55 -2.124 6.457 5.078 1.00 72.35 H new ATOM 0 HD23 LEU A 55 -3.893 6.316 4.940 1.00 72.35 H new ATOM 798 N CYS A 56 0.106 5.006 4.887 1.00 12.15 N ATOM 799 CA CYS A 56 1.474 5.468 5.120 1.00 4.21 C ATOM 800 C CYS A 56 1.471 6.421 6.315 1.00 43.31 C ATOM 801 O CYS A 56 0.819 7.471 6.240 1.00 13.51 O ATOM 802 CB CYS A 56 2.005 6.201 3.877 1.00 42.20 C ATOM 803 SG CYS A 56 3.698 6.889 4.051 1.00 14.53 S ATOM 0 H CYS A 56 -0.335 5.412 4.062 1.00 12.15 H new ATOM 0 HA CYS A 56 2.119 4.613 5.323 1.00 4.21 H new ATOM 0 HB2 CYS A 56 1.994 5.511 3.033 1.00 42.20 H new ATOM 0 HB3 CYS A 56 1.321 7.014 3.633 1.00 42.20 H new ATOM 0 HG CYS A 56 4.274 6.925 2.886 1.00 14.53 H new ATOM 808 N ASP A 57 2.142 6.016 7.418 1.00 40.24 N ATOM 809 CA ASP A 57 2.322 6.851 8.634 1.00 64.13 C ATOM 810 C ASP A 57 2.926 8.229 8.271 1.00 73.25 C ATOM 811 O ASP A 57 2.458 9.274 8.743 1.00 70.24 O ATOM 812 CB ASP A 57 3.227 6.110 9.668 1.00 40.44 C ATOM 813 CG ASP A 57 2.602 4.820 10.242 1.00 31.02 C ATOM 814 OD1 ASP A 57 2.594 3.783 9.549 1.00 73.43 O ATOM 815 OD2 ASP A 57 2.141 4.833 11.404 1.00 1.41 O ATOM 0 H ASP A 57 2.577 5.096 7.492 1.00 40.24 H new ATOM 0 HA ASP A 57 1.344 7.020 9.084 1.00 64.13 H new ATOM 0 HB2 ASP A 57 4.175 5.861 9.192 1.00 40.44 H new ATOM 0 HB3 ASP A 57 3.452 6.789 10.490 1.00 40.44 H new ATOM 820 N GLY A 58 3.932 8.209 7.380 1.00 70.11 N ATOM 821 CA GLY A 58 4.623 9.424 6.942 1.00 13.33 C ATOM 822 C GLY A 58 4.135 9.948 5.600 1.00 0.05 C ATOM 823 O GLY A 58 4.953 10.308 4.750 1.00 60.24 O ATOM 0 H GLY A 58 4.284 7.354 6.948 1.00 70.11 H new ATOM 0 HA2 GLY A 58 4.491 10.200 7.696 1.00 13.33 H new ATOM 0 HA3 GLY A 58 5.692 9.221 6.877 1.00 13.33 H new ATOM 827 N CYS A 59 2.802 9.958 5.393 1.00 4.14 N ATOM 828 CA CYS A 59 2.166 10.577 4.213 1.00 4.43 C ATOM 829 C CYS A 59 0.661 10.818 4.465 1.00 55.41 C ATOM 830 O CYS A 59 0.144 10.583 5.563 1.00 70.40 O ATOM 831 CB CYS A 59 2.333 9.696 2.944 1.00 21.30 C ATOM 832 SG CYS A 59 4.024 9.524 2.333 1.00 20.34 S ATOM 0 H CYS A 59 2.136 9.536 6.040 1.00 4.14 H new ATOM 0 HA CYS A 59 2.667 11.531 4.046 1.00 4.43 H new ATOM 0 HB2 CYS A 59 1.940 8.702 3.159 1.00 21.30 H new ATOM 0 HB3 CYS A 59 1.719 10.116 2.148 1.00 21.30 H new ATOM 0 HG CYS A 59 4.608 8.537 2.945 1.00 20.34 H new ATOM 837 N ASP A 60 -0.015 11.311 3.412 1.00 62.14 N ATOM 838 CA ASP A 60 -1.487 11.456 3.333 1.00 52.04 C ATOM 839 C ASP A 60 -2.073 10.295 2.508 1.00 24.42 C ATOM 840 O ASP A 60 -3.257 9.938 2.635 1.00 45.52 O ATOM 841 CB ASP A 60 -1.801 12.826 2.656 1.00 35.11 C ATOM 842 CG ASP A 60 -3.279 13.057 2.279 1.00 65.45 C ATOM 843 OD1 ASP A 60 -4.123 13.213 3.183 1.00 62.22 O ATOM 844 OD2 ASP A 60 -3.586 13.142 1.071 1.00 32.24 O ATOM 0 H ASP A 60 0.458 11.630 2.566 1.00 62.14 H new ATOM 0 HA ASP A 60 -1.934 11.427 4.327 1.00 52.04 H new ATOM 0 HB2 ASP A 60 -1.487 13.624 3.328 1.00 35.11 H new ATOM 0 HB3 ASP A 60 -1.196 12.913 1.753 1.00 35.11 H new ATOM 849 N ASP A 61 -1.196 9.713 1.673 1.00 64.33 N ATOM 850 CA ASP A 61 -1.523 8.661 0.712 1.00 71.11 C ATOM 851 C ASP A 61 -1.844 7.337 1.408 1.00 24.44 C ATOM 852 O ASP A 61 -1.291 7.018 2.476 1.00 64.45 O ATOM 853 CB ASP A 61 -0.335 8.427 -0.260 1.00 42.41 C ATOM 854 CG ASP A 61 0.025 9.664 -1.088 1.00 55.13 C ATOM 855 OD1 ASP A 61 0.479 10.668 -0.500 1.00 2.30 O ATOM 856 OD2 ASP A 61 -0.112 9.635 -2.332 1.00 30.35 O ATOM 0 H ASP A 61 -0.210 9.974 1.652 1.00 64.33 H new ATOM 0 HA ASP A 61 -2.403 8.996 0.163 1.00 71.11 H new ATOM 0 HB2 ASP A 61 0.538 8.116 0.313 1.00 42.41 H new ATOM 0 HB3 ASP A 61 -0.583 7.607 -0.934 1.00 42.41 H new ATOM 861 N SER A 62 -2.740 6.580 0.768 1.00 22.35 N ATOM 862 CA SER A 62 -3.064 5.197 1.119 1.00 50.11 C ATOM 863 C SER A 62 -3.004 4.360 -0.169 1.00 23.41 C ATOM 864 O SER A 62 -3.266 4.874 -1.262 1.00 73.31 O ATOM 865 CB SER A 62 -4.469 5.127 1.768 1.00 5.03 C ATOM 866 OG SER A 62 -4.540 5.975 2.892 1.00 4.21 O ATOM 0 H SER A 62 -3.274 6.923 -0.030 1.00 22.35 H new ATOM 0 HA SER A 62 -2.352 4.805 1.845 1.00 50.11 H new ATOM 0 HB2 SER A 62 -5.227 5.416 1.040 1.00 5.03 H new ATOM 0 HB3 SER A 62 -4.687 4.101 2.065 1.00 5.03 H new ATOM 0 HG SER A 62 -4.682 6.899 2.597 1.00 4.21 H new ATOM 872 N TYR A 63 -2.595 3.099 -0.052 1.00 75.41 N ATOM 873 CA TYR A 63 -2.495 2.157 -1.180 1.00 22.25 C ATOM 874 C TYR A 63 -2.991 0.794 -0.717 1.00 3.14 C ATOM 875 O TYR A 63 -3.014 0.528 0.477 1.00 12.30 O ATOM 876 CB TYR A 63 -1.018 2.044 -1.659 1.00 10.33 C ATOM 877 CG TYR A 63 -0.434 3.357 -2.206 1.00 71.01 C ATOM 878 CD1 TYR A 63 -0.688 3.756 -3.514 1.00 21.14 C ATOM 879 CD2 TYR A 63 0.364 4.198 -1.418 1.00 31.51 C ATOM 880 CE1 TYR A 63 -0.188 4.942 -4.013 1.00 31.13 C ATOM 881 CE2 TYR A 63 0.861 5.388 -1.920 1.00 34.55 C ATOM 882 CZ TYR A 63 0.589 5.749 -3.220 1.00 51.34 C ATOM 883 OH TYR A 63 1.076 6.931 -3.728 1.00 41.20 O ATOM 0 H TYR A 63 -2.318 2.690 0.840 1.00 75.41 H new ATOM 0 HA TYR A 63 -3.101 2.515 -2.012 1.00 22.25 H new ATOM 0 HB2 TYR A 63 -0.402 1.704 -0.826 1.00 10.33 H new ATOM 0 HB3 TYR A 63 -0.956 1.280 -2.434 1.00 10.33 H new ATOM 0 HD1 TYR A 63 -1.289 3.125 -4.152 1.00 21.14 H new ATOM 0 HD2 TYR A 63 0.595 3.913 -0.402 1.00 31.51 H new ATOM 0 HE1 TYR A 63 -0.409 5.235 -5.029 1.00 31.13 H new ATOM 0 HE2 TYR A 63 1.461 6.032 -1.293 1.00 34.55 H new ATOM 0 HH TYR A 63 0.339 7.449 -4.115 1.00 41.20 H new ATOM 893 N HIS A 64 -3.392 -0.065 -1.657 1.00 15.31 N ATOM 894 CA HIS A 64 -3.626 -1.483 -1.360 1.00 53.44 C ATOM 895 C HIS A 64 -2.310 -2.236 -1.499 1.00 70.44 C ATOM 896 O HIS A 64 -1.337 -1.715 -2.067 1.00 12.23 O ATOM 897 CB HIS A 64 -4.677 -2.115 -2.306 1.00 31.14 C ATOM 898 CG HIS A 64 -6.028 -1.485 -2.231 1.00 21.14 C ATOM 899 ND1 HIS A 64 -6.661 -0.945 -3.339 1.00 55.01 N ATOM 900 CD2 HIS A 64 -6.871 -1.475 -1.190 1.00 4.13 C ATOM 901 CE1 HIS A 64 -7.883 -0.638 -2.920 1.00 20.52 C ATOM 902 NE2 HIS A 64 -8.041 -0.938 -1.634 1.00 31.11 N ATOM 0 H HIS A 64 -3.562 0.194 -2.629 1.00 15.31 H new ATOM 0 HA HIS A 64 -4.014 -1.554 -0.344 1.00 53.44 H new ATOM 0 HB2 HIS A 64 -4.313 -2.047 -3.331 1.00 31.14 H new ATOM 0 HB3 HIS A 64 -4.770 -3.175 -2.071 1.00 31.14 H new ATOM 0 HD1 HIS A 64 -6.273 -0.812 -4.273 1.00 55.01 H new ATOM 0 HD2 HIS A 64 -6.663 -1.826 -0.190 1.00 4.13 H new ATOM 0 HE1 HIS A 64 -8.649 -0.201 -3.543 1.00 20.52 H new ATOM 910 N THR A 65 -2.300 -3.467 -0.998 1.00 20.42 N ATOM 911 CA THR A 65 -1.221 -4.416 -1.232 1.00 2.44 C ATOM 912 C THR A 65 -1.113 -4.729 -2.740 1.00 34.24 C ATOM 913 O THR A 65 -0.026 -4.703 -3.317 1.00 33.34 O ATOM 914 CB THR A 65 -1.507 -5.712 -0.415 1.00 35.41 C ATOM 915 OG1 THR A 65 -2.897 -6.070 -0.566 1.00 70.41 O ATOM 916 CG2 THR A 65 -1.187 -5.518 1.069 1.00 20.30 C ATOM 0 H THR A 65 -3.049 -3.836 -0.412 1.00 20.42 H new ATOM 0 HA THR A 65 -0.271 -3.991 -0.908 1.00 2.44 H new ATOM 0 HB THR A 65 -0.868 -6.508 -0.797 1.00 35.41 H new ATOM 0 HG1 THR A 65 -3.082 -6.886 -0.055 1.00 70.41 H new ATOM 0 HG21 THR A 65 -1.398 -6.440 1.610 1.00 20.30 H new ATOM 0 HG22 THR A 65 -0.134 -5.262 1.184 1.00 20.30 H new ATOM 0 HG23 THR A 65 -1.802 -4.713 1.472 1.00 20.30 H new ATOM 924 N PHE A 66 -2.281 -4.931 -3.371 1.00 52.21 N ATOM 925 CA PHE A 66 -2.402 -5.270 -4.803 1.00 71.42 C ATOM 926 C PHE A 66 -2.553 -4.014 -5.697 1.00 72.33 C ATOM 927 O PHE A 66 -3.314 -4.016 -6.678 1.00 44.24 O ATOM 928 CB PHE A 66 -3.599 -6.250 -4.996 1.00 1.00 C ATOM 929 CG PHE A 66 -4.915 -5.823 -4.302 1.00 53.34 C ATOM 930 CD1 PHE A 66 -5.784 -4.894 -4.885 1.00 42.10 C ATOM 931 CD2 PHE A 66 -5.268 -6.344 -3.052 1.00 4.42 C ATOM 932 CE1 PHE A 66 -6.954 -4.510 -4.250 1.00 51.23 C ATOM 933 CE2 PHE A 66 -6.440 -5.955 -2.419 1.00 42.55 C ATOM 934 CZ PHE A 66 -7.280 -5.037 -3.017 1.00 4.45 C ATOM 0 H PHE A 66 -3.181 -4.863 -2.897 1.00 52.21 H new ATOM 0 HA PHE A 66 -1.479 -5.755 -5.120 1.00 71.42 H new ATOM 0 HB2 PHE A 66 -3.789 -6.361 -6.064 1.00 1.00 H new ATOM 0 HB3 PHE A 66 -3.310 -7.231 -4.620 1.00 1.00 H new ATOM 0 HD1 PHE A 66 -5.538 -4.469 -5.847 1.00 42.10 H new ATOM 0 HD2 PHE A 66 -4.618 -7.060 -2.572 1.00 4.42 H new ATOM 0 HE1 PHE A 66 -7.613 -3.796 -4.721 1.00 51.23 H new ATOM 0 HE2 PHE A 66 -6.696 -6.372 -1.456 1.00 42.55 H new ATOM 0 HZ PHE A 66 -8.190 -4.732 -2.521 1.00 4.45 H new ATOM 944 N CYS A 67 -1.790 -2.954 -5.379 1.00 32.03 N ATOM 945 CA CYS A 67 -1.787 -1.691 -6.153 1.00 72.23 C ATOM 946 C CYS A 67 -0.351 -1.320 -6.562 1.00 22.35 C ATOM 947 O CYS A 67 -0.086 -0.994 -7.725 1.00 44.24 O ATOM 948 CB CYS A 67 -2.408 -0.548 -5.329 1.00 2.51 C ATOM 949 SG CYS A 67 -4.179 -0.744 -5.035 1.00 1.21 S ATOM 0 H CYS A 67 -1.157 -2.944 -4.579 1.00 32.03 H new ATOM 0 HA CYS A 67 -2.386 -1.839 -7.051 1.00 72.23 H new ATOM 0 HB2 CYS A 67 -1.894 -0.483 -4.370 1.00 2.51 H new ATOM 0 HB3 CYS A 67 -2.237 0.396 -5.847 1.00 2.51 H new ATOM 0 HG CYS A 67 -4.700 0.410 -4.740 1.00 1.21 H new ATOM 954 N LEU A 68 0.548 -1.322 -5.572 1.00 43.23 N ATOM 955 CA LEU A 68 1.978 -1.045 -5.771 1.00 35.03 C ATOM 956 C LEU A 68 2.626 -2.076 -6.709 1.00 53.45 C ATOM 957 O LEU A 68 2.134 -3.192 -6.838 1.00 51.33 O ATOM 958 CB LEU A 68 2.693 -1.037 -4.401 1.00 13.34 C ATOM 959 CG LEU A 68 2.213 0.049 -3.391 1.00 64.02 C ATOM 960 CD1 LEU A 68 2.950 -0.109 -2.046 1.00 32.54 C ATOM 961 CD2 LEU A 68 2.385 1.476 -3.966 1.00 62.03 C ATOM 0 H LEU A 68 0.303 -1.517 -4.601 1.00 43.23 H new ATOM 0 HA LEU A 68 2.079 -0.067 -6.242 1.00 35.03 H new ATOM 0 HB2 LEU A 68 2.565 -2.016 -3.940 1.00 13.34 H new ATOM 0 HB3 LEU A 68 3.761 -0.901 -4.571 1.00 13.34 H new ATOM 0 HG LEU A 68 1.147 -0.097 -3.216 1.00 64.02 H new ATOM 0 HD11 LEU A 68 2.605 0.656 -1.350 1.00 32.54 H new ATOM 0 HD12 LEU A 68 2.744 -1.096 -1.632 1.00 32.54 H new ATOM 0 HD13 LEU A 68 4.023 0.001 -2.204 1.00 32.54 H new ATOM 0 HD21 LEU A 68 2.040 2.207 -3.235 1.00 62.03 H new ATOM 0 HD22 LEU A 68 3.437 1.654 -4.189 1.00 62.03 H new ATOM 0 HD23 LEU A 68 1.799 1.573 -4.880 1.00 62.03 H new ATOM 973 N LEU A 69 3.703 -1.671 -7.399 1.00 40.33 N ATOM 974 CA LEU A 69 4.506 -2.561 -8.253 1.00 13.21 C ATOM 975 C LEU A 69 5.888 -2.746 -7.581 1.00 74.23 C ATOM 976 O LEU A 69 6.616 -1.755 -7.426 1.00 32.41 O ATOM 977 CB LEU A 69 4.650 -1.982 -9.697 1.00 72.45 C ATOM 978 CG LEU A 69 3.347 -1.931 -10.583 1.00 64.33 C ATOM 979 CD1 LEU A 69 2.322 -0.885 -10.085 1.00 10.24 C ATOM 980 CD2 LEU A 69 3.697 -1.705 -12.078 1.00 14.13 C ATOM 0 H LEU A 69 4.044 -0.710 -7.380 1.00 40.33 H new ATOM 0 HA LEU A 69 4.010 -3.526 -8.355 1.00 13.21 H new ATOM 0 HB2 LEU A 69 5.045 -0.969 -9.618 1.00 72.45 H new ATOM 0 HB3 LEU A 69 5.396 -2.575 -10.226 1.00 72.45 H new ATOM 0 HG LEU A 69 2.867 -2.905 -10.485 1.00 64.33 H new ATOM 0 HD11 LEU A 69 1.446 -0.896 -10.734 1.00 10.24 H new ATOM 0 HD12 LEU A 69 2.021 -1.127 -9.066 1.00 10.24 H new ATOM 0 HD13 LEU A 69 2.775 0.106 -10.104 1.00 10.24 H new ATOM 0 HD21 LEU A 69 2.780 -1.674 -12.666 1.00 14.13 H new ATOM 0 HD22 LEU A 69 4.230 -0.761 -12.188 1.00 14.13 H new ATOM 0 HD23 LEU A 69 4.327 -2.521 -12.432 1.00 14.13 H new ATOM 992 N PRO A 70 6.279 -3.994 -7.130 1.00 2.22 N ATOM 993 CA PRO A 70 5.482 -5.245 -7.284 1.00 53.11 C ATOM 994 C PRO A 70 4.343 -5.368 -6.237 1.00 20.14 C ATOM 995 O PRO A 70 4.477 -4.869 -5.109 1.00 51.10 O ATOM 996 CB PRO A 70 6.560 -6.341 -7.094 1.00 55.23 C ATOM 997 CG PRO A 70 7.527 -5.752 -6.120 1.00 43.33 C ATOM 998 CD PRO A 70 7.556 -4.258 -6.405 1.00 64.01 C ATOM 0 HA PRO A 70 4.956 -5.300 -8.237 1.00 53.11 H new ATOM 0 HB2 PRO A 70 6.124 -7.264 -6.711 1.00 55.23 H new ATOM 0 HB3 PRO A 70 7.047 -6.586 -8.038 1.00 55.23 H new ATOM 0 HG2 PRO A 70 7.214 -5.947 -5.094 1.00 43.33 H new ATOM 0 HG3 PRO A 70 8.517 -6.191 -6.240 1.00 43.33 H new ATOM 0 HD2 PRO A 70 7.617 -3.679 -5.484 1.00 64.01 H new ATOM 0 HD3 PRO A 70 8.420 -3.986 -7.011 1.00 64.01 H new ATOM 1006 N PRO A 71 3.182 -6.008 -6.618 1.00 24.42 N ATOM 1007 CA PRO A 71 2.016 -6.125 -5.723 1.00 72.33 C ATOM 1008 C PRO A 71 2.304 -7.059 -4.532 1.00 4.11 C ATOM 1009 O PRO A 71 2.708 -8.216 -4.723 1.00 25.43 O ATOM 1010 CB PRO A 71 0.898 -6.677 -6.648 1.00 44.43 C ATOM 1011 CG PRO A 71 1.616 -7.390 -7.751 1.00 64.35 C ATOM 1012 CD PRO A 71 2.921 -6.642 -7.945 1.00 42.00 C ATOM 0 HA PRO A 71 1.739 -5.177 -5.261 1.00 72.33 H new ATOM 0 HB2 PRO A 71 0.238 -7.354 -6.106 1.00 44.43 H new ATOM 0 HB3 PRO A 71 0.277 -5.871 -7.039 1.00 44.43 H new ATOM 0 HG2 PRO A 71 1.798 -8.432 -7.490 1.00 64.35 H new ATOM 0 HG3 PRO A 71 1.025 -7.389 -8.667 1.00 64.35 H new ATOM 0 HD2 PRO A 71 3.728 -7.317 -8.229 1.00 42.00 H new ATOM 0 HD3 PRO A 71 2.838 -5.894 -8.734 1.00 42.00 H new ATOM 1020 N LEU A 72 2.121 -6.528 -3.310 1.00 2.44 N ATOM 1021 CA LEU A 72 2.315 -7.271 -2.063 1.00 21.15 C ATOM 1022 C LEU A 72 1.248 -8.384 -1.968 1.00 34.32 C ATOM 1023 O LEU A 72 0.053 -8.113 -1.812 1.00 24.10 O ATOM 1024 CB LEU A 72 2.225 -6.302 -0.850 1.00 65.13 C ATOM 1025 CG LEU A 72 3.123 -5.021 -0.919 1.00 21.44 C ATOM 1026 CD1 LEU A 72 2.857 -4.076 0.285 1.00 25.41 C ATOM 1027 CD2 LEU A 72 4.621 -5.391 -1.043 1.00 42.21 C ATOM 0 H LEU A 72 1.831 -5.561 -3.165 1.00 2.44 H new ATOM 0 HA LEU A 72 3.303 -7.731 -2.052 1.00 21.15 H new ATOM 0 HB2 LEU A 72 1.187 -5.987 -0.740 1.00 65.13 H new ATOM 0 HB3 LEU A 72 2.488 -6.856 0.051 1.00 65.13 H new ATOM 0 HG LEU A 72 2.851 -4.473 -1.821 1.00 21.44 H new ATOM 0 HD11 LEU A 72 3.497 -3.197 0.206 1.00 25.41 H new ATOM 0 HD12 LEU A 72 1.812 -3.766 0.280 1.00 25.41 H new ATOM 0 HD13 LEU A 72 3.075 -4.601 1.215 1.00 25.41 H new ATOM 0 HD21 LEU A 72 5.218 -4.480 -1.089 1.00 42.21 H new ATOM 0 HD22 LEU A 72 4.923 -5.980 -0.177 1.00 42.21 H new ATOM 0 HD23 LEU A 72 4.778 -5.974 -1.951 1.00 42.21 H new ATOM 1039 N THR A 73 1.698 -9.630 -2.129 1.00 62.35 N ATOM 1040 CA THR A 73 0.851 -10.828 -2.037 1.00 65.10 C ATOM 1041 C THR A 73 0.699 -11.297 -0.571 1.00 51.14 C ATOM 1042 O THR A 73 0.138 -12.368 -0.300 1.00 4.32 O ATOM 1043 CB THR A 73 1.462 -11.955 -2.935 1.00 51.04 C ATOM 1044 OG1 THR A 73 2.863 -12.112 -2.631 1.00 53.24 O ATOM 1045 CG2 THR A 73 1.310 -11.642 -4.440 1.00 64.13 C ATOM 0 H THR A 73 2.675 -9.842 -2.330 1.00 62.35 H new ATOM 0 HA THR A 73 -0.150 -10.588 -2.396 1.00 65.10 H new ATOM 0 HB THR A 73 0.917 -12.874 -2.721 1.00 51.04 H new ATOM 0 HG1 THR A 73 3.242 -12.819 -3.193 1.00 53.24 H new ATOM 0 HG21 THR A 73 1.748 -12.450 -5.026 1.00 64.13 H new ATOM 0 HG22 THR A 73 0.253 -11.546 -4.687 1.00 64.13 H new ATOM 0 HG23 THR A 73 1.822 -10.708 -4.671 1.00 64.13 H new ATOM 1053 N SER A 74 1.221 -10.493 0.371 1.00 55.41 N ATOM 1054 CA SER A 74 1.035 -10.677 1.810 1.00 3.14 C ATOM 1055 C SER A 74 0.832 -9.301 2.473 1.00 11.23 C ATOM 1056 O SER A 74 1.465 -8.312 2.070 1.00 53.33 O ATOM 1057 CB SER A 74 2.258 -11.410 2.411 1.00 52.13 C ATOM 1058 OG SER A 74 2.439 -12.698 1.821 1.00 20.05 O ATOM 0 H SER A 74 1.795 -9.682 0.142 1.00 55.41 H new ATOM 0 HA SER A 74 0.152 -11.289 1.996 1.00 3.14 H new ATOM 0 HB2 SER A 74 3.155 -10.809 2.258 1.00 52.13 H new ATOM 0 HB3 SER A 74 2.126 -11.517 3.488 1.00 52.13 H new ATOM 0 HG SER A 74 3.220 -13.134 2.221 1.00 20.05 H new ATOM 1064 N ILE A 75 -0.083 -9.241 3.462 1.00 64.52 N ATOM 1065 CA ILE A 75 -0.407 -8.009 4.203 1.00 24.31 C ATOM 1066 C ILE A 75 0.736 -7.668 5.196 1.00 53.21 C ATOM 1067 O ILE A 75 1.031 -8.486 6.072 1.00 74.14 O ATOM 1068 CB ILE A 75 -1.763 -8.167 5.005 1.00 71.42 C ATOM 1069 CG1 ILE A 75 -2.932 -8.657 4.081 1.00 12.04 C ATOM 1070 CG2 ILE A 75 -2.147 -6.847 5.717 1.00 24.34 C ATOM 1071 CD1 ILE A 75 -3.369 -7.674 2.993 1.00 14.41 C ATOM 0 H ILE A 75 -0.620 -10.052 3.769 1.00 64.52 H new ATOM 0 HA ILE A 75 -0.519 -7.203 3.478 1.00 24.31 H new ATOM 0 HB ILE A 75 -1.599 -8.932 5.764 1.00 71.42 H new ATOM 0 HG12 ILE A 75 -2.628 -9.589 3.604 1.00 12.04 H new ATOM 0 HG13 ILE A 75 -3.795 -8.886 4.707 1.00 12.04 H new ATOM 0 HG21 ILE A 75 -3.082 -6.985 6.260 1.00 24.34 H new ATOM 0 HG22 ILE A 75 -1.359 -6.568 6.417 1.00 24.34 H new ATOM 0 HG23 ILE A 75 -2.271 -6.057 4.976 1.00 24.34 H new ATOM 0 HD11 ILE A 75 -4.181 -8.111 2.413 1.00 14.41 H new ATOM 0 HD12 ILE A 75 -3.711 -6.748 3.455 1.00 14.41 H new ATOM 0 HD13 ILE A 75 -2.526 -7.461 2.335 1.00 14.41 H new ATOM 1083 N PRO A 76 1.422 -6.480 5.061 1.00 43.03 N ATOM 1084 CA PRO A 76 2.437 -6.026 6.041 1.00 62.31 C ATOM 1085 C PRO A 76 1.788 -5.732 7.413 1.00 51.42 C ATOM 1086 O PRO A 76 1.023 -4.767 7.571 1.00 53.22 O ATOM 1087 CB PRO A 76 3.052 -4.760 5.385 1.00 31.14 C ATOM 1088 CG PRO A 76 2.011 -4.281 4.426 1.00 71.32 C ATOM 1089 CD PRO A 76 1.294 -5.520 3.932 1.00 65.51 C ATOM 0 HA PRO A 76 3.198 -6.777 6.252 1.00 62.31 H new ATOM 0 HB2 PRO A 76 3.281 -4.000 6.132 1.00 31.14 H new ATOM 0 HB3 PRO A 76 3.985 -4.994 4.872 1.00 31.14 H new ATOM 0 HG2 PRO A 76 1.316 -3.597 4.914 1.00 71.32 H new ATOM 0 HG3 PRO A 76 2.465 -3.737 3.598 1.00 71.32 H new ATOM 0 HD2 PRO A 76 0.249 -5.312 3.701 1.00 65.51 H new ATOM 0 HD3 PRO A 76 1.750 -5.910 3.022 1.00 65.51 H new ATOM 1097 N LYS A 77 2.074 -6.613 8.383 1.00 70.11 N ATOM 1098 CA LYS A 77 1.463 -6.581 9.716 1.00 44.22 C ATOM 1099 C LYS A 77 2.342 -5.778 10.684 1.00 32.42 C ATOM 1100 O LYS A 77 3.422 -6.231 11.084 1.00 15.24 O ATOM 1101 CB LYS A 77 1.218 -8.027 10.213 1.00 63.24 C ATOM 1102 CG LYS A 77 0.291 -8.839 9.284 1.00 33.20 C ATOM 1103 CD LYS A 77 -0.001 -10.259 9.794 1.00 51.13 C ATOM 1104 CE LYS A 77 -0.907 -11.023 8.820 1.00 62.53 C ATOM 1105 NZ LYS A 77 -1.239 -12.387 9.306 1.00 31.41 N ATOM 0 H LYS A 77 2.742 -7.374 8.261 1.00 70.11 H new ATOM 0 HA LYS A 77 0.497 -6.079 9.666 1.00 44.22 H new ATOM 0 HB2 LYS A 77 2.175 -8.541 10.301 1.00 63.24 H new ATOM 0 HB3 LYS A 77 0.782 -7.992 11.211 1.00 63.24 H new ATOM 0 HG2 LYS A 77 -0.651 -8.303 9.166 1.00 33.20 H new ATOM 0 HG3 LYS A 77 0.747 -8.903 8.296 1.00 33.20 H new ATOM 0 HD2 LYS A 77 0.936 -10.801 9.925 1.00 51.13 H new ATOM 0 HD3 LYS A 77 -0.478 -10.206 10.773 1.00 51.13 H new ATOM 0 HE2 LYS A 77 -1.828 -10.460 8.668 1.00 62.53 H new ATOM 0 HE3 LYS A 77 -0.414 -11.096 7.851 1.00 62.53 H new ATOM 0 HZ1 LYS A 77 -1.853 -12.862 8.614 1.00 31.41 H new ATOM 0 HZ2 LYS A 77 -0.363 -12.935 9.427 1.00 31.41 H new ATOM 0 HZ3 LYS A 77 -1.734 -12.320 10.218 1.00 31.41 H new ATOM 1119 N GLY A 78 1.857 -4.580 11.037 1.00 4.40 N ATOM 1120 CA GLY A 78 2.600 -3.602 11.826 1.00 74.40 C ATOM 1121 C GLY A 78 2.368 -2.199 11.300 1.00 71.12 C ATOM 1122 O GLY A 78 1.231 -1.840 10.972 1.00 65.43 O ATOM 0 H GLY A 78 0.923 -4.263 10.776 1.00 4.40 H new ATOM 0 HA2 GLY A 78 2.291 -3.660 12.870 1.00 74.40 H new ATOM 0 HA3 GLY A 78 3.664 -3.836 11.795 1.00 74.40 H new ATOM 1126 N GLU A 79 3.435 -1.393 11.224 1.00 51.32 N ATOM 1127 CA GLU A 79 3.382 -0.057 10.616 1.00 63.32 C ATOM 1128 C GLU A 79 3.986 -0.134 9.216 1.00 22.32 C ATOM 1129 O GLU A 79 5.119 -0.607 9.053 1.00 21.44 O ATOM 1130 CB GLU A 79 4.138 0.992 11.476 1.00 1.23 C ATOM 1131 CG GLU A 79 3.538 1.272 12.873 1.00 61.42 C ATOM 1132 CD GLU A 79 3.630 0.092 13.857 1.00 3.03 C ATOM 1133 OE1 GLU A 79 4.760 -0.283 14.235 1.00 72.24 O ATOM 1134 OE2 GLU A 79 2.585 -0.470 14.249 1.00 2.44 O ATOM 0 H GLU A 79 4.356 -1.647 11.581 1.00 51.32 H new ATOM 0 HA GLU A 79 2.342 0.265 10.559 1.00 63.32 H new ATOM 0 HB2 GLU A 79 5.167 0.656 11.604 1.00 1.23 H new ATOM 0 HB3 GLU A 79 4.175 1.930 10.922 1.00 1.23 H new ATOM 0 HG2 GLU A 79 4.048 2.131 13.308 1.00 61.42 H new ATOM 0 HG3 GLU A 79 2.490 1.549 12.755 1.00 61.42 H new ATOM 1141 N TRP A 80 3.228 0.314 8.213 1.00 15.23 N ATOM 1142 CA TRP A 80 3.649 0.308 6.815 1.00 43.31 C ATOM 1143 C TRP A 80 3.947 1.748 6.378 1.00 64.14 C ATOM 1144 O TRP A 80 3.172 2.675 6.669 1.00 14.43 O ATOM 1145 CB TRP A 80 2.542 -0.331 5.936 1.00 31.32 C ATOM 1146 CG TRP A 80 2.792 -0.240 4.446 1.00 35.31 C ATOM 1147 CD1 TRP A 80 3.538 -1.081 3.668 1.00 71.52 C ATOM 1148 CD2 TRP A 80 2.297 0.778 3.568 1.00 42.12 C ATOM 1149 NE1 TRP A 80 3.518 -0.653 2.365 1.00 52.50 N ATOM 1150 CE2 TRP A 80 2.767 0.492 2.284 1.00 62.54 C ATOM 1151 CE3 TRP A 80 1.494 1.902 3.758 1.00 42.23 C ATOM 1152 CZ2 TRP A 80 2.453 1.284 1.190 1.00 35.15 C ATOM 1153 CZ3 TRP A 80 1.193 2.698 2.670 1.00 51.14 C ATOM 1154 CH2 TRP A 80 1.674 2.384 1.402 1.00 65.42 C ATOM 0 H TRP A 80 2.293 0.696 8.353 1.00 15.23 H new ATOM 0 HA TRP A 80 4.554 -0.287 6.696 1.00 43.31 H new ATOM 0 HB2 TRP A 80 2.439 -1.381 6.211 1.00 31.32 H new ATOM 0 HB3 TRP A 80 1.592 0.153 6.162 1.00 31.32 H new ATOM 0 HD1 TRP A 80 4.065 -1.953 4.026 1.00 71.52 H new ATOM 0 HE1 TRP A 80 3.986 -1.112 1.583 1.00 52.50 H new ATOM 0 HE3 TRP A 80 1.114 2.146 4.739 1.00 42.23 H new ATOM 0 HZ2 TRP A 80 2.813 1.038 0.202 1.00 35.15 H new ATOM 0 HZ3 TRP A 80 0.577 3.575 2.805 1.00 51.14 H new ATOM 0 HH2 TRP A 80 1.425 3.024 0.569 1.00 65.42 H new ATOM 1165 N LEU A 81 5.079 1.922 5.686 1.00 3.54 N ATOM 1166 CA LEU A 81 5.484 3.197 5.083 1.00 2.44 C ATOM 1167 C LEU A 81 5.471 3.072 3.559 1.00 72.40 C ATOM 1168 O LEU A 81 5.788 2.009 3.017 1.00 41.22 O ATOM 1169 CB LEU A 81 6.902 3.593 5.584 1.00 63.24 C ATOM 1170 CG LEU A 81 7.029 3.893 7.111 1.00 4.00 C ATOM 1171 CD1 LEU A 81 8.497 4.203 7.511 1.00 71.11 C ATOM 1172 CD2 LEU A 81 6.078 5.043 7.532 1.00 4.32 C ATOM 0 H LEU A 81 5.749 1.170 5.527 1.00 3.54 H new ATOM 0 HA LEU A 81 4.782 3.976 5.378 1.00 2.44 H new ATOM 0 HB2 LEU A 81 7.592 2.788 5.333 1.00 63.24 H new ATOM 0 HB3 LEU A 81 7.228 4.475 5.032 1.00 63.24 H new ATOM 0 HG LEU A 81 6.728 2.994 7.649 1.00 4.00 H new ATOM 0 HD11 LEU A 81 8.547 4.407 8.581 1.00 71.11 H new ATOM 0 HD12 LEU A 81 9.127 3.346 7.275 1.00 71.11 H new ATOM 0 HD13 LEU A 81 8.848 5.074 6.959 1.00 71.11 H new ATOM 0 HD21 LEU A 81 6.186 5.232 8.600 1.00 4.32 H new ATOM 0 HD22 LEU A 81 6.331 5.946 6.976 1.00 4.32 H new ATOM 0 HD23 LEU A 81 5.048 4.761 7.316 1.00 4.32 H new ATOM 1184 N CYS A 82 5.084 4.162 2.887 1.00 12.33 N ATOM 1185 CA CYS A 82 5.114 4.262 1.422 1.00 31.30 C ATOM 1186 C CYS A 82 6.569 4.210 0.893 1.00 24.10 C ATOM 1187 O CYS A 82 7.504 4.552 1.628 1.00 73.10 O ATOM 1188 CB CYS A 82 4.430 5.574 0.971 1.00 33.21 C ATOM 1189 SG CYS A 82 5.226 7.092 1.611 1.00 54.24 S ATOM 0 H CYS A 82 4.739 5.005 3.346 1.00 12.33 H new ATOM 0 HA CYS A 82 4.572 3.412 1.007 1.00 31.30 H new ATOM 0 HB2 CYS A 82 4.424 5.612 -0.118 1.00 33.21 H new ATOM 0 HB3 CYS A 82 3.389 5.558 1.295 1.00 33.21 H new ATOM 0 HG CYS A 82 4.341 8.040 1.705 1.00 54.24 H new ATOM 1194 N PRO A 83 6.782 3.763 -0.388 1.00 63.23 N ATOM 1195 CA PRO A 83 8.111 3.816 -1.057 1.00 11.32 C ATOM 1196 C PRO A 83 8.784 5.217 -1.008 1.00 21.02 C ATOM 1197 O PRO A 83 10.014 5.320 -1.058 1.00 53.24 O ATOM 1198 CB PRO A 83 7.780 3.402 -2.509 1.00 75.54 C ATOM 1199 CG PRO A 83 6.591 2.504 -2.380 1.00 34.30 C ATOM 1200 CD PRO A 83 5.763 3.106 -1.267 1.00 71.50 C ATOM 0 HA PRO A 83 8.838 3.172 -0.563 1.00 11.32 H new ATOM 0 HB2 PRO A 83 7.556 4.271 -3.128 1.00 75.54 H new ATOM 0 HB3 PRO A 83 8.619 2.886 -2.976 1.00 75.54 H new ATOM 0 HG2 PRO A 83 6.027 2.460 -3.312 1.00 34.30 H new ATOM 0 HG3 PRO A 83 6.891 1.484 -2.141 1.00 34.30 H new ATOM 0 HD2 PRO A 83 5.039 3.826 -1.650 1.00 71.50 H new ATOM 0 HD3 PRO A 83 5.200 2.344 -0.728 1.00 71.50 H new ATOM 1208 N ARG A 84 7.957 6.282 -0.893 1.00 41.21 N ATOM 1209 CA ARG A 84 8.434 7.673 -0.754 1.00 53.13 C ATOM 1210 C ARG A 84 9.116 7.879 0.626 1.00 75.34 C ATOM 1211 O ARG A 84 10.157 8.536 0.722 1.00 44.04 O ATOM 1212 CB ARG A 84 7.250 8.667 -0.941 1.00 63.41 C ATOM 1213 CG ARG A 84 7.650 10.154 -0.902 1.00 71.23 C ATOM 1214 CD ARG A 84 6.456 11.106 -1.095 1.00 44.41 C ATOM 1215 NE ARG A 84 6.854 12.524 -1.003 1.00 11.21 N ATOM 1216 CZ ARG A 84 6.012 13.568 -0.842 1.00 53.12 C ATOM 1217 NH1 ARG A 84 4.696 13.383 -0.739 1.00 73.13 N ATOM 1218 NH2 ARG A 84 6.502 14.800 -0.795 1.00 72.31 N ATOM 0 H ARG A 84 6.940 6.198 -0.894 1.00 41.21 H new ATOM 0 HA ARG A 84 9.175 7.869 -1.529 1.00 53.13 H new ATOM 0 HB2 ARG A 84 6.766 8.459 -1.895 1.00 63.41 H new ATOM 0 HB3 ARG A 84 6.511 8.482 -0.161 1.00 63.41 H new ATOM 0 HG2 ARG A 84 8.129 10.370 0.053 1.00 71.23 H new ATOM 0 HG3 ARG A 84 8.389 10.346 -1.680 1.00 71.23 H new ATOM 0 HD2 ARG A 84 5.999 10.921 -2.067 1.00 44.41 H new ATOM 0 HD3 ARG A 84 5.698 10.893 -0.341 1.00 44.41 H new ATOM 0 HE ARG A 84 7.850 12.734 -1.066 1.00 11.21 H new ATOM 0 HH11 ARG A 84 4.309 12.440 -0.781 1.00 73.13 H new ATOM 0 HH12 ARG A 84 4.076 14.184 -0.618 1.00 73.13 H new ATOM 0 HH21 ARG A 84 7.507 14.953 -0.880 1.00 72.31 H new ATOM 0 HH22 ARG A 84 5.874 15.594 -0.674 1.00 72.31 H new ATOM 1232 N CYS A 85 8.519 7.292 1.684 1.00 70.41 N ATOM 1233 CA CYS A 85 9.068 7.370 3.070 1.00 35.21 C ATOM 1234 C CYS A 85 10.374 6.575 3.207 1.00 24.32 C ATOM 1235 O CYS A 85 11.229 6.907 4.043 1.00 3.02 O ATOM 1236 CB CYS A 85 8.028 6.885 4.090 1.00 74.50 C ATOM 1237 SG CYS A 85 6.504 7.869 4.074 1.00 10.02 S ATOM 0 H CYS A 85 7.654 6.756 1.613 1.00 70.41 H new ATOM 0 HA CYS A 85 9.297 8.415 3.276 1.00 35.21 H new ATOM 0 HB2 CYS A 85 7.783 5.843 3.883 1.00 74.50 H new ATOM 0 HB3 CYS A 85 8.464 6.918 5.088 1.00 74.50 H new ATOM 0 HG CYS A 85 5.519 7.136 3.646 1.00 10.02 H new ATOM 1242 N VAL A 86 10.499 5.532 2.377 1.00 55.24 N ATOM 1243 CA VAL A 86 11.732 4.719 2.266 1.00 31.44 C ATOM 1244 C VAL A 86 12.913 5.597 1.798 1.00 2.21 C ATOM 1245 O VAL A 86 14.026 5.452 2.303 1.00 12.44 O ATOM 1246 CB VAL A 86 11.543 3.478 1.292 1.00 65.35 C ATOM 1247 CG1 VAL A 86 12.856 2.651 1.107 1.00 22.11 C ATOM 1248 CG2 VAL A 86 10.378 2.588 1.790 1.00 11.24 C ATOM 0 H VAL A 86 9.750 5.221 1.759 1.00 55.24 H new ATOM 0 HA VAL A 86 11.952 4.323 3.257 1.00 31.44 H new ATOM 0 HB VAL A 86 11.293 3.868 0.305 1.00 65.35 H new ATOM 0 HG11 VAL A 86 12.668 1.816 0.432 1.00 22.11 H new ATOM 0 HG12 VAL A 86 13.632 3.290 0.686 1.00 22.11 H new ATOM 0 HG13 VAL A 86 13.185 2.269 2.074 1.00 22.11 H new ATOM 0 HG21 VAL A 86 10.255 1.740 1.117 1.00 11.24 H new ATOM 0 HG22 VAL A 86 10.600 2.226 2.794 1.00 11.24 H new ATOM 0 HG23 VAL A 86 9.457 3.171 1.810 1.00 11.24 H new ATOM 1258 N VAL A 87 12.634 6.526 0.853 1.00 44.34 N ATOM 1259 CA VAL A 87 13.634 7.493 0.334 1.00 3.54 C ATOM 1260 C VAL A 87 14.053 8.489 1.439 1.00 1.31 C ATOM 1261 O VAL A 87 15.221 8.877 1.532 1.00 71.50 O ATOM 1262 CB VAL A 87 13.069 8.281 -0.914 1.00 52.53 C ATOM 1263 CG1 VAL A 87 14.103 9.285 -1.489 1.00 33.31 C ATOM 1264 CG2 VAL A 87 12.553 7.302 -1.998 1.00 23.53 C ATOM 0 H VAL A 87 11.712 6.627 0.429 1.00 44.34 H new ATOM 0 HA VAL A 87 14.510 6.926 0.017 1.00 3.54 H new ATOM 0 HB VAL A 87 12.222 8.874 -0.570 1.00 52.53 H new ATOM 0 HG11 VAL A 87 13.670 9.803 -2.345 1.00 33.31 H new ATOM 0 HG12 VAL A 87 14.370 10.012 -0.722 1.00 33.31 H new ATOM 0 HG13 VAL A 87 14.996 8.746 -1.805 1.00 33.31 H new ATOM 0 HG21 VAL A 87 12.169 7.868 -2.847 1.00 23.53 H new ATOM 0 HG22 VAL A 87 13.371 6.662 -2.329 1.00 23.53 H new ATOM 0 HG23 VAL A 87 11.755 6.686 -1.582 1.00 23.53 H new