USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 322 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 47 GLN : amide:sc= 1.44 K(o=2.5,f=-5.5!) USER MOD Set 1.2: A 54 THR OG1 : rot -55:sc= 1.11 USER MOD Single : A 44 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.00398 USER MOD Single : A 48 CYS SG : rot 180:sc= -5.11! USER MOD Single : A 49 LYS NZ :NH3+ -148:sc= 0.831 (180deg=0.281) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl -167:sc= -0.0493 (180deg=-0.333) USER MOD Single : A 53 GLN : amide:sc= -2.37! K(o=-2.4!,f=-0.15) USER MOD Single : A 57 CYS SG : rot -79:sc= 1.32 USER MOD Single : A 58 THR OG1 : rot -26:sc= 0.835 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0.34 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 CYS SG : rot 69:sc= 0.00617 USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 71 LYS NZ :NH3+ -171:sc= -0.0117 (180deg=-0.104) USER MOD Single : A 72 HIS : no HD1:sc= -1.26 K(o=-1.3,f=-0.23) USER MOD Single : A 74 LYS NZ :NH3+ -152:sc= 1.2 (180deg=0.692) USER MOD Single : A 80 CYS SG : rot 180:sc= 0 USER MOD Single : A 83 HIS : no HE2:sc= 0.746 K(o=0.75,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -2.738 0.832 1.111 1.00 5.27 N ATOM 639 CA MET A 44 -3.704 -0.215 0.814 1.00 5.14 C ATOM 640 C MET A 44 -5.044 0.095 1.475 1.00 4.41 C ATOM 641 O MET A 44 -5.382 -0.436 2.524 1.00 4.57 O ATOM 642 CB MET A 44 -3.210 -1.639 1.160 1.00 5.83 C ATOM 643 CG MET A 44 -1.984 -2.101 0.395 1.00 6.40 C ATOM 644 SD MET A 44 -1.479 -3.778 0.860 1.00 6.97 S ATOM 645 CE MET A 44 -0.058 -4.024 -0.198 1.00 7.62 C ATOM 0 HA MET A 44 -3.836 -0.217 -0.268 1.00 5.14 H new ATOM 0 HB2 MET A 44 -2.990 -1.681 2.227 1.00 5.83 H new ATOM 0 HB3 MET A 44 -4.021 -2.343 0.974 1.00 5.83 H new ATOM 0 HG2 MET A 44 -2.192 -2.069 -0.675 1.00 6.40 H new ATOM 0 HG3 MET A 44 -1.161 -1.411 0.580 1.00 6.40 H new ATOM 0 HE1 MET A 44 0.359 -5.016 -0.022 1.00 7.62 H new ATOM 0 HE2 MET A 44 -0.362 -3.938 -1.241 1.00 7.62 H new ATOM 0 HE3 MET A 44 0.696 -3.269 0.024 1.00 7.62 H new ATOM 655 N SER A 45 -5.726 1.047 0.885 1.00 3.91 N ATOM 656 CA SER A 45 -7.021 1.521 1.325 1.00 3.31 C ATOM 657 C SER A 45 -8.050 0.373 1.509 1.00 3.15 C ATOM 658 O SER A 45 -8.590 0.185 2.592 1.00 3.30 O ATOM 659 CB SER A 45 -7.510 2.503 0.300 1.00 3.27 C ATOM 660 OG SER A 45 -6.576 3.552 0.104 1.00 3.82 O ATOM 0 H SER A 45 -5.384 1.532 0.055 1.00 3.91 H new ATOM 0 HA SER A 45 -6.915 1.987 2.305 1.00 3.31 H new ATOM 0 HB2 SER A 45 -7.686 1.989 -0.645 1.00 3.27 H new ATOM 0 HB3 SER A 45 -8.466 2.919 0.619 1.00 3.27 H new ATOM 0 HG SER A 45 -6.920 4.175 -0.570 1.00 3.82 H new ATOM 666 N ILE A 46 -8.320 -0.369 0.448 1.00 3.06 N ATOM 667 CA ILE A 46 -9.266 -1.477 0.513 1.00 2.90 C ATOM 668 C ILE A 46 -8.612 -2.726 -0.038 1.00 3.39 C ATOM 669 O ILE A 46 -8.078 -2.694 -1.135 1.00 3.76 O ATOM 670 CB ILE A 46 -10.555 -1.182 -0.323 1.00 2.48 C ATOM 671 CG1 ILE A 46 -11.264 0.078 0.175 1.00 2.40 C ATOM 672 CG2 ILE A 46 -11.501 -2.377 -0.322 1.00 2.38 C ATOM 673 CD1 ILE A 46 -12.508 0.449 -0.604 1.00 2.53 C ATOM 0 H ILE A 46 -7.899 -0.226 -0.470 1.00 3.06 H new ATOM 0 HA ILE A 46 -9.550 -1.613 1.556 1.00 2.90 H new ATOM 0 HB ILE A 46 -10.244 -1.004 -1.352 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -11.535 -0.062 1.221 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -10.564 0.913 0.136 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -12.387 -2.140 -0.911 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -10.997 -3.241 -0.756 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -11.797 -2.606 0.702 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -12.945 1.354 -0.182 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -12.245 0.625 -1.647 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -13.231 -0.365 -0.545 1.00 2.53 H new ATOM 685 N GLN A 47 -8.659 -3.805 0.711 1.00 3.62 N ATOM 686 CA GLN A 47 -8.086 -5.051 0.258 1.00 4.26 C ATOM 687 C GLN A 47 -9.236 -5.912 -0.262 1.00 4.05 C ATOM 688 O GLN A 47 -10.224 -6.135 0.449 1.00 3.59 O ATOM 689 CB GLN A 47 -7.380 -5.756 1.407 1.00 4.89 C ATOM 690 CG GLN A 47 -6.082 -6.504 1.025 1.00 5.73 C ATOM 691 CD GLN A 47 -4.953 -5.552 0.617 1.00 6.34 C ATOM 692 OE1 GLN A 47 -5.183 -4.483 0.044 1.00 6.66 O ATOM 693 NE2 GLN A 47 -3.741 -5.902 0.973 1.00 6.79 N ATOM 0 H GLN A 47 -9.088 -3.844 1.636 1.00 3.62 H new ATOM 0 HA GLN A 47 -7.349 -4.874 -0.525 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -7.143 -5.018 2.173 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -8.072 -6.469 1.855 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -5.754 -7.110 1.870 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -6.290 -7.189 0.203 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -3.585 -6.793 1.445 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -2.954 -5.284 0.778 1.00 6.79 H new ATOM 702 N CYS A 48 -9.118 -6.348 -1.489 1.00 4.51 N ATOM 703 CA CYS A 48 -10.135 -7.117 -2.181 1.00 4.51 C ATOM 704 C CYS A 48 -10.441 -8.413 -1.452 1.00 4.78 C ATOM 705 O CYS A 48 -9.552 -9.258 -1.258 1.00 5.43 O ATOM 706 CB CYS A 48 -9.680 -7.414 -3.606 1.00 5.18 C ATOM 707 SG CYS A 48 -10.963 -8.107 -4.668 1.00 5.33 S ATOM 0 H CYS A 48 -8.288 -6.176 -2.057 1.00 4.51 H new ATOM 0 HA CYS A 48 -11.049 -6.523 -2.207 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -9.311 -6.492 -4.056 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -8.841 -8.109 -3.569 1.00 5.18 H new ATOM 0 HG CYS A 48 -10.476 -8.320 -5.854 1.00 5.33 H new ATOM 713 N LYS A 49 -11.711 -8.567 -1.101 1.00 4.37 N ATOM 714 CA LYS A 49 -12.257 -9.717 -0.369 1.00 4.60 C ATOM 715 C LYS A 49 -11.870 -11.047 -1.042 1.00 5.45 C ATOM 716 O LYS A 49 -11.693 -12.053 -0.380 1.00 5.91 O ATOM 717 CB LYS A 49 -13.817 -9.549 -0.336 1.00 4.03 C ATOM 718 CG LYS A 49 -14.652 -10.510 0.558 1.00 4.13 C ATOM 719 CD LYS A 49 -14.612 -12.002 0.138 1.00 4.80 C ATOM 720 CE LYS A 49 -15.187 -12.269 -1.267 1.00 5.08 C ATOM 721 NZ LYS A 49 -16.622 -11.896 -1.378 1.00 5.64 N ATOM 0 H LYS A 49 -12.422 -7.870 -1.324 1.00 4.37 H new ATOM 0 HA LYS A 49 -11.847 -9.746 0.641 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -14.033 -8.529 -0.017 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -14.182 -9.648 -1.358 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -14.295 -10.428 1.585 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -15.689 -10.175 0.554 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -13.580 -12.351 0.170 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -15.170 -12.590 0.867 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -14.612 -11.708 -2.004 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -15.070 -13.325 -1.509 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -17.095 -12.531 -2.052 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -17.076 -11.981 -0.446 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -16.701 -10.915 -1.714 1.00 5.64 H new ATOM 735 N VAL A 50 -11.736 -11.031 -2.354 1.00 5.76 N ATOM 736 CA VAL A 50 -11.485 -12.258 -3.114 1.00 6.62 C ATOM 737 C VAL A 50 -10.144 -12.896 -2.753 1.00 7.31 C ATOM 738 O VAL A 50 -9.992 -14.103 -2.839 1.00 7.94 O ATOM 739 CB VAL A 50 -11.568 -12.042 -4.658 1.00 6.99 C ATOM 740 CG1 VAL A 50 -12.856 -11.335 -5.032 1.00 6.73 C ATOM 741 CG2 VAL A 50 -10.355 -11.297 -5.219 1.00 7.56 C ATOM 0 H VAL A 50 -11.795 -10.187 -2.923 1.00 5.76 H new ATOM 0 HA VAL A 50 -12.284 -12.942 -2.828 1.00 6.62 H new ATOM 0 HB VAL A 50 -11.564 -13.032 -5.114 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -12.893 -11.194 -6.112 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -13.707 -11.937 -4.715 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -12.895 -10.364 -4.538 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -10.469 -11.176 -6.296 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -10.281 -10.316 -4.750 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -9.450 -11.867 -5.011 1.00 7.56 H new ATOM 751 N CYS A 51 -9.186 -12.083 -2.326 1.00 7.22 N ATOM 752 CA CYS A 51 -7.878 -12.586 -2.003 1.00 7.91 C ATOM 753 C CYS A 51 -7.121 -11.602 -1.125 1.00 7.66 C ATOM 754 O CYS A 51 -7.061 -11.778 0.078 1.00 7.62 O ATOM 755 CB CYS A 51 -7.085 -12.937 -3.287 1.00 8.65 C ATOM 756 SG CYS A 51 -5.424 -13.596 -3.002 1.00 9.28 S ATOM 0 H CYS A 51 -9.300 -11.077 -2.199 1.00 7.22 H new ATOM 0 HA CYS A 51 -7.998 -13.508 -1.434 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -7.656 -13.667 -3.861 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -7.004 -12.041 -3.902 1.00 8.65 H new ATOM 0 HG CYS A 51 -4.858 -13.855 -4.143 1.00 9.28 H new ATOM 762 N MET A 52 -6.585 -10.533 -1.731 1.00 7.53 N ATOM 763 CA MET A 52 -5.767 -9.554 -0.990 1.00 7.36 C ATOM 764 C MET A 52 -5.323 -8.409 -1.939 1.00 7.19 C ATOM 765 O MET A 52 -4.239 -7.881 -1.830 1.00 7.51 O ATOM 766 CB MET A 52 -4.517 -10.279 -0.416 1.00 8.14 C ATOM 767 CG MET A 52 -3.628 -9.434 0.489 1.00 8.25 C ATOM 768 SD MET A 52 -2.120 -10.281 1.013 1.00 9.18 S ATOM 769 CE MET A 52 -2.792 -11.673 1.933 1.00 9.44 C ATOM 0 H MET A 52 -6.700 -10.323 -2.722 1.00 7.53 H new ATOM 0 HA MET A 52 -6.352 -9.126 -0.176 1.00 7.36 H new ATOM 0 HB2 MET A 52 -4.850 -11.153 0.144 1.00 8.14 H new ATOM 0 HB3 MET A 52 -3.916 -10.644 -1.249 1.00 8.14 H new ATOM 0 HG2 MET A 52 -3.357 -8.517 -0.035 1.00 8.25 H new ATOM 0 HG3 MET A 52 -4.196 -9.141 1.372 1.00 8.25 H new ATOM 0 HE1 MET A 52 -1.996 -12.150 2.505 1.00 9.44 H new ATOM 0 HE2 MET A 52 -3.566 -11.319 2.614 1.00 9.44 H new ATOM 0 HE3 MET A 52 -3.222 -12.395 1.238 1.00 9.44 H new ATOM 779 N GLN A 53 -6.182 -8.017 -2.857 1.00 6.77 N ATOM 780 CA GLN A 53 -5.798 -6.960 -3.836 1.00 6.78 C ATOM 781 C GLN A 53 -6.199 -5.620 -3.309 1.00 5.99 C ATOM 782 O GLN A 53 -6.774 -5.558 -2.271 1.00 5.51 O ATOM 783 CB GLN A 53 -6.399 -7.251 -5.200 1.00 7.00 C ATOM 784 CG GLN A 53 -6.048 -8.637 -5.645 1.00 7.73 C ATOM 785 CD GLN A 53 -4.528 -8.875 -5.696 1.00 8.54 C ATOM 786 OE1 GLN A 53 -3.885 -8.652 -6.711 1.00 9.11 O ATOM 787 NE2 GLN A 53 -3.966 -9.324 -4.574 1.00 8.65 N ATOM 0 H GLN A 53 -7.127 -8.386 -2.965 1.00 6.77 H new ATOM 0 HA GLN A 53 -4.716 -6.955 -3.966 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -7.483 -7.140 -5.157 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -6.033 -6.526 -5.927 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -6.502 -9.359 -4.966 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -6.473 -8.816 -6.632 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -4.541 -9.497 -3.749 1.00 8.65 H new ATOM 0 HE22 GLN A 53 -2.961 -9.495 -4.540 1.00 8.65 H new ATOM 796 N THR A 54 -5.931 -4.557 -4.002 1.00 5.92 N ATOM 797 CA THR A 54 -6.192 -3.297 -3.417 1.00 5.23 C ATOM 798 C THR A 54 -7.047 -2.372 -4.310 1.00 5.04 C ATOM 799 O THR A 54 -6.892 -2.352 -5.523 1.00 5.63 O ATOM 800 CB THR A 54 -4.865 -2.619 -3.077 1.00 5.45 C ATOM 801 OG1 THR A 54 -4.057 -3.509 -2.309 1.00 4.93 O ATOM 802 CG2 THR A 54 -5.096 -1.363 -2.282 1.00 5.93 C ATOM 0 H THR A 54 -5.543 -4.542 -4.945 1.00 5.92 H new ATOM 0 HA THR A 54 -6.777 -3.474 -2.515 1.00 5.23 H new ATOM 0 HB THR A 54 -4.362 -2.362 -4.009 1.00 5.45 H new ATOM 0 HG1 THR A 54 -4.554 -3.799 -1.516 1.00 4.93 H new ATOM 0 HG21 THR A 54 -4.138 -0.897 -2.051 1.00 5.93 H new ATOM 0 HG22 THR A 54 -5.705 -0.671 -2.864 1.00 5.93 H new ATOM 0 HG23 THR A 54 -5.612 -1.609 -1.354 1.00 5.93 H new ATOM 810 N PHE A 55 -7.946 -1.641 -3.673 1.00 4.34 N ATOM 811 CA PHE A 55 -8.779 -0.614 -4.282 1.00 4.27 C ATOM 812 C PHE A 55 -8.594 0.674 -3.481 1.00 3.93 C ATOM 813 O PHE A 55 -7.954 0.651 -2.417 1.00 3.54 O ATOM 814 CB PHE A 55 -10.269 -1.015 -4.291 1.00 3.91 C ATOM 815 CG PHE A 55 -10.595 -2.211 -5.120 1.00 4.29 C ATOM 816 CD1 PHE A 55 -10.530 -3.489 -4.580 1.00 4.24 C ATOM 817 CD2 PHE A 55 -11.001 -2.060 -6.436 1.00 4.83 C ATOM 818 CE1 PHE A 55 -10.855 -4.586 -5.344 1.00 4.63 C ATOM 819 CE2 PHE A 55 -11.318 -3.159 -7.207 1.00 5.27 C ATOM 820 CZ PHE A 55 -11.244 -4.427 -6.660 1.00 5.13 C ATOM 0 H PHE A 55 -8.124 -1.751 -2.675 1.00 4.34 H new ATOM 0 HA PHE A 55 -8.477 -0.478 -5.321 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -10.585 -1.206 -3.265 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -10.855 -0.170 -4.653 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -10.222 -3.622 -3.553 1.00 4.24 H new ATOM 0 HD2 PHE A 55 -11.070 -1.070 -6.863 1.00 4.83 H new ATOM 0 HE1 PHE A 55 -10.806 -5.575 -4.913 1.00 4.63 H new ATOM 0 HE2 PHE A 55 -11.623 -3.030 -8.235 1.00 5.27 H new ATOM 0 HZ PHE A 55 -11.490 -5.291 -7.260 1.00 5.13 H new ATOM 830 N ILE A 56 -9.147 1.771 -3.957 1.00 4.24 N ATOM 831 CA ILE A 56 -8.969 3.062 -3.310 1.00 4.10 C ATOM 832 C ILE A 56 -10.166 3.345 -2.401 1.00 3.68 C ATOM 833 O ILE A 56 -11.326 3.150 -2.792 1.00 3.75 O ATOM 834 CB ILE A 56 -8.776 4.194 -4.406 1.00 4.78 C ATOM 835 CG1 ILE A 56 -8.117 5.497 -3.871 1.00 4.73 C ATOM 836 CG2 ILE A 56 -10.055 4.504 -5.169 1.00 5.23 C ATOM 837 CD1 ILE A 56 -8.938 6.333 -2.938 1.00 4.53 C ATOM 0 H ILE A 56 -9.728 1.797 -4.795 1.00 4.24 H new ATOM 0 HA ILE A 56 -8.072 3.050 -2.691 1.00 4.10 H new ATOM 0 HB ILE A 56 -8.065 3.760 -5.109 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -7.193 5.226 -3.361 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -7.840 6.114 -4.726 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -9.860 5.285 -5.904 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -10.402 3.605 -5.678 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -10.821 4.844 -4.472 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -8.366 7.211 -2.638 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -9.852 6.649 -3.441 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -9.194 5.748 -2.055 1.00 4.53 H new ATOM 849 N CYS A 57 -9.900 3.757 -1.187 1.00 3.44 N ATOM 850 CA CYS A 57 -10.959 4.114 -0.303 1.00 3.38 C ATOM 851 C CYS A 57 -10.992 5.620 -0.248 1.00 3.93 C ATOM 852 O CYS A 57 -10.289 6.239 0.537 1.00 4.21 O ATOM 853 CB CYS A 57 -10.774 3.514 1.103 1.00 3.28 C ATOM 854 SG CYS A 57 -12.246 3.549 2.147 1.00 4.03 S ATOM 0 H CYS A 57 -8.962 3.850 -0.798 1.00 3.44 H new ATOM 0 HA CYS A 57 -11.902 3.712 -0.672 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -10.445 2.480 1.000 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -9.974 4.054 1.610 1.00 3.28 H new ATOM 0 HG CYS A 57 -12.395 4.740 2.647 1.00 4.03 H new ATOM 860 N THR A 58 -11.692 6.202 -1.200 1.00 4.31 N ATOM 861 CA THR A 58 -11.878 7.663 -1.300 1.00 5.03 C ATOM 862 C THR A 58 -12.498 8.356 -0.024 1.00 5.13 C ATOM 863 O THR A 58 -12.720 9.579 -0.020 1.00 5.79 O ATOM 864 CB THR A 58 -12.700 8.038 -2.573 1.00 5.61 C ATOM 865 OG1 THR A 58 -12.776 9.461 -2.709 1.00 6.01 O ATOM 866 CG2 THR A 58 -14.116 7.469 -2.515 1.00 5.89 C ATOM 0 H THR A 58 -12.159 5.681 -1.942 1.00 4.31 H new ATOM 0 HA THR A 58 -10.866 8.059 -1.377 1.00 5.03 H new ATOM 0 HB THR A 58 -12.186 7.606 -3.432 1.00 5.61 H new ATOM 0 HG1 THR A 58 -12.682 9.879 -1.828 1.00 6.01 H new ATOM 0 HG21 THR A 58 -14.658 7.750 -3.418 1.00 5.89 H new ATOM 0 HG22 THR A 58 -14.069 6.382 -2.444 1.00 5.89 H new ATOM 0 HG23 THR A 58 -14.633 7.868 -1.642 1.00 5.89 H new ATOM 874 N THR A 59 -12.761 7.609 1.010 1.00 4.66 N ATOM 875 CA THR A 59 -13.287 8.137 2.238 1.00 4.98 C ATOM 876 C THR A 59 -12.888 7.166 3.346 1.00 4.60 C ATOM 877 O THR A 59 -11.989 6.353 3.153 1.00 4.34 O ATOM 878 CB THR A 59 -14.859 8.344 2.176 1.00 5.47 C ATOM 879 OG1 THR A 59 -15.319 9.058 3.339 1.00 6.19 O ATOM 880 CG2 THR A 59 -15.623 7.012 2.085 1.00 5.90 C ATOM 0 H THR A 59 -12.614 6.600 1.024 1.00 4.66 H new ATOM 0 HA THR A 59 -12.875 9.128 2.429 1.00 4.98 H new ATOM 0 HB THR A 59 -15.059 8.919 1.272 1.00 5.47 H new ATOM 0 HG1 THR A 59 -16.290 9.179 3.285 1.00 6.19 H new ATOM 0 HG21 THR A 59 -16.694 7.209 2.045 1.00 5.90 H new ATOM 0 HG22 THR A 59 -15.318 6.479 1.185 1.00 5.90 H new ATOM 0 HG23 THR A 59 -15.398 6.403 2.961 1.00 5.90 H new ATOM 888 N SER A 60 -13.489 7.269 4.473 1.00 4.93 N ATOM 889 CA SER A 60 -13.236 6.344 5.526 1.00 5.08 C ATOM 890 C SER A 60 -14.130 5.142 5.307 1.00 4.91 C ATOM 891 O SER A 60 -15.312 5.301 4.981 1.00 5.44 O ATOM 892 CB SER A 60 -13.537 6.995 6.880 1.00 5.82 C ATOM 893 OG SER A 60 -13.352 6.085 7.955 1.00 6.47 O ATOM 0 H SER A 60 -14.170 7.994 4.697 1.00 4.93 H new ATOM 0 HA SER A 60 -12.189 6.040 5.526 1.00 5.08 H new ATOM 0 HB2 SER A 60 -12.888 7.860 7.020 1.00 5.82 H new ATOM 0 HB3 SER A 60 -14.563 7.362 6.887 1.00 5.82 H new ATOM 0 HG SER A 60 -13.551 6.535 8.802 1.00 6.47 H new ATOM 899 N GLU A 61 -13.576 3.943 5.455 1.00 4.39 N ATOM 900 CA GLU A 61 -14.371 2.720 5.328 1.00 4.24 C ATOM 901 C GLU A 61 -15.546 2.747 6.311 1.00 4.81 C ATOM 902 O GLU A 61 -16.557 2.159 6.063 1.00 4.86 O ATOM 903 CB GLU A 61 -13.537 1.456 5.577 1.00 4.06 C ATOM 904 CG GLU A 61 -14.365 0.169 5.418 1.00 4.21 C ATOM 905 CD GLU A 61 -13.635 -1.094 5.742 1.00 4.27 C ATOM 906 OE1 GLU A 61 -13.459 -1.393 6.933 1.00 4.34 O ATOM 907 OE2 GLU A 61 -13.172 -1.769 4.807 1.00 4.60 O ATOM 0 H GLU A 61 -12.589 3.789 5.661 1.00 4.39 H new ATOM 0 HA GLU A 61 -14.739 2.686 4.303 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -12.698 1.434 4.881 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -13.117 1.493 6.582 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -15.244 0.238 6.059 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -14.724 0.110 4.391 1.00 4.21 H new ATOM 914 N VAL A 62 -15.401 3.467 7.423 1.00 5.34 N ATOM 915 CA VAL A 62 -16.457 3.561 8.403 1.00 6.05 C ATOM 916 C VAL A 62 -17.661 4.326 7.833 1.00 6.40 C ATOM 917 O VAL A 62 -18.814 4.029 8.168 1.00 6.81 O ATOM 918 CB VAL A 62 -15.942 4.210 9.708 1.00 6.66 C ATOM 919 CG1 VAL A 62 -17.049 4.337 10.733 1.00 7.23 C ATOM 920 CG2 VAL A 62 -14.796 3.376 10.264 1.00 7.09 C ATOM 0 H VAL A 62 -14.558 3.990 7.658 1.00 5.34 H new ATOM 0 HA VAL A 62 -16.789 2.552 8.646 1.00 6.05 H new ATOM 0 HB VAL A 62 -15.587 5.216 9.483 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -16.655 4.797 11.639 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -17.849 4.958 10.330 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -17.441 3.348 10.969 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -14.429 3.830 11.185 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -15.149 2.366 10.473 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -13.988 3.334 9.533 1.00 7.09 H new ATOM 930 N LYS A 63 -17.383 5.258 6.924 1.00 6.35 N ATOM 931 CA LYS A 63 -18.432 6.042 6.272 1.00 6.86 C ATOM 932 C LYS A 63 -19.165 5.099 5.297 1.00 6.61 C ATOM 933 O LYS A 63 -20.399 5.184 5.075 1.00 7.11 O ATOM 934 CB LYS A 63 -17.779 7.273 5.573 1.00 7.01 C ATOM 935 CG LYS A 63 -18.715 8.402 5.107 1.00 7.83 C ATOM 936 CD LYS A 63 -19.563 8.068 3.895 1.00 8.08 C ATOM 937 CE LYS A 63 -20.447 9.265 3.543 1.00 8.93 C ATOM 938 NZ LYS A 63 -21.221 9.058 2.301 1.00 9.36 N ATOM 0 H LYS A 63 -16.437 5.490 6.621 1.00 6.35 H new ATOM 0 HA LYS A 63 -19.164 6.439 6.976 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -17.049 7.702 6.260 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -17.227 6.914 4.705 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -19.375 8.671 5.932 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -18.114 9.283 4.880 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -18.923 7.814 3.050 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -20.181 7.194 4.101 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -21.134 9.458 4.367 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -19.823 10.152 3.434 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -21.802 9.899 2.110 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -20.568 8.901 1.507 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -21.838 8.228 2.411 1.00 9.36 H new ATOM 952 N CYS A 64 -18.402 4.189 4.756 1.00 5.90 N ATOM 953 CA CYS A 64 -18.905 3.137 3.937 1.00 5.63 C ATOM 954 C CYS A 64 -19.718 2.155 4.795 1.00 5.60 C ATOM 955 O CYS A 64 -20.779 1.714 4.382 1.00 5.71 O ATOM 956 CB CYS A 64 -17.738 2.412 3.278 1.00 4.97 C ATOM 957 SG CYS A 64 -16.694 3.465 2.241 1.00 4.95 S ATOM 0 H CYS A 64 -17.390 4.164 4.880 1.00 5.90 H new ATOM 0 HA CYS A 64 -19.554 3.552 3.166 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -17.121 1.961 4.055 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -18.129 1.597 2.669 1.00 4.97 H new ATOM 0 HG CYS A 64 -16.045 4.305 2.991 1.00 4.95 H new ATOM 963 N ARG A 65 -19.216 1.855 6.006 1.00 5.62 N ATOM 964 CA ARG A 65 -19.842 0.904 6.919 1.00 5.84 C ATOM 965 C ARG A 65 -21.238 1.324 7.306 1.00 6.60 C ATOM 966 O ARG A 65 -22.170 0.538 7.168 1.00 6.69 O ATOM 967 CB ARG A 65 -18.997 0.644 8.181 1.00 5.99 C ATOM 968 CG ARG A 65 -17.648 -0.003 7.912 1.00 5.98 C ATOM 969 CD ARG A 65 -16.898 -0.293 9.193 1.00 6.32 C ATOM 970 NE ARG A 65 -15.576 -0.888 8.949 1.00 6.70 N ATOM 971 CZ ARG A 65 -14.825 -1.507 9.869 1.00 7.13 C ATOM 972 NH1 ARG A 65 -15.259 -1.629 11.121 1.00 7.25 N ATOM 973 NH2 ARG A 65 -13.643 -1.986 9.520 1.00 7.69 N ATOM 0 H ARG A 65 -18.360 2.272 6.373 1.00 5.62 H new ATOM 0 HA ARG A 65 -19.906 -0.033 6.365 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -18.836 1.591 8.697 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -19.564 0.005 8.858 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -17.794 -0.931 7.358 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -17.049 0.654 7.281 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -16.778 0.632 9.757 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -17.489 -0.969 9.811 1.00 6.32 H new ATOM 0 HE ARG A 65 -15.200 -0.824 8.003 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -16.169 -1.250 11.385 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -14.682 -2.102 11.817 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -13.314 -1.882 8.560 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -13.061 -2.460 10.211 1.00 7.69 H new ATOM 987 N GLU A 66 -21.407 2.567 7.749 1.00 7.20 N ATOM 988 CA GLU A 66 -22.732 3.038 8.154 1.00 8.03 C ATOM 989 C GLU A 66 -23.697 3.013 6.973 1.00 8.03 C ATOM 990 O GLU A 66 -24.892 2.737 7.128 1.00 8.42 O ATOM 991 CB GLU A 66 -22.695 4.436 8.791 1.00 8.67 C ATOM 992 CG GLU A 66 -22.195 5.539 7.876 1.00 8.45 C ATOM 993 CD GLU A 66 -22.260 6.896 8.524 1.00 9.17 C ATOM 994 OE1 GLU A 66 -23.376 7.506 8.542 1.00 9.78 O ATOM 995 OE2 GLU A 66 -21.236 7.365 9.018 1.00 9.24 O ATOM 0 H GLU A 66 -20.660 3.256 7.837 1.00 7.20 H new ATOM 0 HA GLU A 66 -23.089 2.350 8.920 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -23.699 4.692 9.131 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -22.059 4.400 9.675 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -21.166 5.327 7.585 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -22.789 5.547 6.962 1.00 8.45 H new ATOM 1002 N HIS A 67 -23.176 3.279 5.794 1.00 7.64 N ATOM 1003 CA HIS A 67 -23.986 3.259 4.598 1.00 7.74 C ATOM 1004 C HIS A 67 -24.294 1.813 4.166 1.00 7.19 C ATOM 1005 O HIS A 67 -25.362 1.534 3.607 1.00 7.42 O ATOM 1006 CB HIS A 67 -23.305 4.066 3.484 1.00 7.65 C ATOM 1007 CG HIS A 67 -24.096 4.161 2.212 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -24.923 5.211 1.919 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -24.147 3.336 1.152 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -25.455 5.027 0.730 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -24.997 3.894 0.245 1.00 8.28 N ATOM 0 H HIS A 67 -22.195 3.511 5.640 1.00 7.64 H new ATOM 0 HA HIS A 67 -24.944 3.734 4.810 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -23.108 5.073 3.851 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -22.339 3.613 3.263 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -23.613 2.404 1.040 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -26.149 5.692 0.237 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -25.239 3.497 -0.663 1.00 8.28 H new ATOM 1020 N ALA A 68 -23.375 0.911 4.432 1.00 6.53 N ATOM 1021 CA ALA A 68 -23.553 -0.493 4.093 1.00 6.01 C ATOM 1022 C ALA A 68 -24.528 -1.114 5.022 1.00 6.43 C ATOM 1023 O ALA A 68 -25.421 -1.803 4.594 1.00 6.43 O ATOM 1024 CB ALA A 68 -22.237 -1.235 4.127 1.00 5.28 C ATOM 0 H ALA A 68 -22.487 1.123 4.886 1.00 6.53 H new ATOM 0 HA ALA A 68 -23.940 -0.556 3.076 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -22.402 -2.281 3.869 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -21.549 -0.789 3.409 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -21.809 -1.171 5.127 1.00 5.28 H new ATOM 1030 N GLU A 69 -24.378 -0.828 6.297 1.00 6.88 N ATOM 1031 CA GLU A 69 -25.270 -1.344 7.316 1.00 7.44 C ATOM 1032 C GLU A 69 -26.657 -0.664 7.240 1.00 8.10 C ATOM 1033 O GLU A 69 -27.606 -1.077 7.905 1.00 8.50 O ATOM 1034 CB GLU A 69 -24.611 -1.231 8.694 1.00 7.93 C ATOM 1035 CG GLU A 69 -23.348 -2.074 8.805 1.00 7.64 C ATOM 1036 CD GLU A 69 -22.584 -1.869 10.096 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -23.114 -2.210 11.170 1.00 7.78 O ATOM 1038 OE2 GLU A 69 -21.413 -1.416 10.046 1.00 7.77 O ATOM 0 H GLU A 69 -23.634 -0.231 6.658 1.00 6.88 H new ATOM 0 HA GLU A 69 -25.452 -2.404 7.136 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -24.366 -0.187 8.892 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -25.321 -1.543 9.460 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -23.617 -3.127 8.717 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -22.693 -1.841 7.966 1.00 7.64 H new ATOM 1045 N ALA A 70 -26.753 0.354 6.398 1.00 8.29 N ATOM 1046 CA ALA A 70 -28.021 1.019 6.085 1.00 8.98 C ATOM 1047 C ALA A 70 -28.763 0.239 4.984 1.00 8.74 C ATOM 1048 O ALA A 70 -29.916 -0.149 5.147 1.00 9.31 O ATOM 1049 CB ALA A 70 -27.749 2.437 5.594 1.00 9.41 C ATOM 0 H ALA A 70 -25.951 0.749 5.906 1.00 8.29 H new ATOM 0 HA ALA A 70 -28.635 1.052 6.985 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -28.693 2.929 5.362 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -27.229 2.998 6.371 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -27.130 2.399 4.698 1.00 9.41 H new ATOM 1055 N LYS A 71 -28.073 0.016 3.872 1.00 7.94 N ATOM 1056 CA LYS A 71 -28.636 -0.658 2.704 1.00 7.72 C ATOM 1057 C LYS A 71 -28.464 -2.162 2.802 1.00 7.00 C ATOM 1058 O LYS A 71 -29.389 -2.881 3.157 1.00 7.10 O ATOM 1059 CB LYS A 71 -27.931 -0.159 1.431 1.00 7.70 C ATOM 1060 CG LYS A 71 -28.138 1.316 1.118 1.00 8.55 C ATOM 1061 CD LYS A 71 -29.527 1.616 0.547 1.00 9.28 C ATOM 1062 CE LYS A 71 -29.753 0.953 -0.835 1.00 10.04 C ATOM 1063 NZ LYS A 71 -28.765 1.407 -1.863 1.00 10.32 N ATOM 0 H LYS A 71 -27.100 0.299 3.753 1.00 7.94 H new ATOM 0 HA LYS A 71 -29.701 -0.429 2.664 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -26.862 -0.348 1.528 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -28.283 -0.748 0.584 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -27.991 1.899 2.027 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -27.380 1.641 0.405 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -30.287 1.264 1.244 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -29.654 2.695 0.455 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -29.688 -0.130 -0.729 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -30.761 1.180 -1.181 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -29.051 1.055 -2.799 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -28.734 2.446 -1.879 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -27.823 1.036 -1.626 1.00 10.32 H new ATOM 1077 N HIS A 72 -27.239 -2.604 2.518 1.00 6.33 N ATOM 1078 CA HIS A 72 -26.831 -4.014 2.483 1.00 5.62 C ATOM 1079 C HIS A 72 -27.841 -4.964 1.847 1.00 5.65 C ATOM 1080 O HIS A 72 -28.393 -5.824 2.514 1.00 5.60 O ATOM 1081 CB HIS A 72 -26.289 -4.545 3.838 1.00 5.47 C ATOM 1082 CG HIS A 72 -27.268 -4.509 5.018 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -27.990 -5.607 5.443 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -27.606 -3.508 5.861 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -28.717 -5.280 6.490 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -28.502 -4.011 6.763 1.00 7.47 N ATOM 0 H HIS A 72 -26.473 -1.968 2.297 1.00 6.33 H new ATOM 0 HA HIS A 72 -25.985 -4.008 1.796 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -25.961 -5.575 3.696 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -25.407 -3.963 4.106 1.00 5.47 H new ATOM 0 HD2 HIS A 72 -27.235 -2.494 5.828 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -29.377 -5.940 7.032 1.00 7.21 H new ATOM 0 HE2 HIS A 72 -28.934 -3.487 7.524 1.00 7.47 H new ATOM 1095 N PRO A 73 -28.135 -4.802 0.547 1.00 5.90 N ATOM 1096 CA PRO A 73 -29.018 -5.705 -0.126 1.00 6.06 C ATOM 1097 C PRO A 73 -28.294 -6.942 -0.588 1.00 5.49 C ATOM 1098 O PRO A 73 -28.609 -8.051 -0.161 1.00 5.49 O ATOM 1099 CB PRO A 73 -29.589 -4.898 -1.298 1.00 6.60 C ATOM 1100 CG PRO A 73 -28.620 -3.767 -1.529 1.00 6.81 C ATOM 1101 CD PRO A 73 -27.672 -3.718 -0.332 1.00 6.21 C ATOM 0 HA PRO A 73 -29.809 -6.071 0.529 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -29.686 -5.518 -2.189 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -30.584 -4.519 -1.064 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -28.063 -3.923 -2.453 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -29.153 -2.822 -1.634 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -26.637 -3.870 -0.639 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -27.717 -2.752 0.171 1.00 6.21 H new ATOM 1109 N LYS A 74 -27.327 -6.758 -1.434 1.00 5.12 N ATOM 1110 CA LYS A 74 -26.561 -7.835 -1.927 1.00 4.75 C ATOM 1111 C LYS A 74 -25.272 -7.274 -2.492 1.00 4.46 C ATOM 1112 O LYS A 74 -25.281 -6.372 -3.324 1.00 4.75 O ATOM 1113 CB LYS A 74 -27.367 -8.649 -2.978 1.00 5.23 C ATOM 1114 CG LYS A 74 -27.600 -7.944 -4.300 1.00 5.74 C ATOM 1115 CD LYS A 74 -28.690 -8.610 -5.120 1.00 6.36 C ATOM 1116 CE LYS A 74 -28.702 -8.109 -6.559 1.00 6.91 C ATOM 1117 NZ LYS A 74 -28.441 -6.652 -6.658 1.00 7.32 N ATOM 0 H LYS A 74 -27.054 -5.845 -1.798 1.00 5.12 H new ATOM 0 HA LYS A 74 -26.320 -8.534 -1.126 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -26.841 -9.584 -3.171 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -28.334 -8.910 -2.548 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -27.872 -6.905 -4.113 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -26.672 -7.933 -4.872 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -28.542 -9.690 -5.112 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -29.659 -8.418 -4.660 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -27.950 -8.649 -7.134 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -29.669 -8.333 -7.010 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -28.902 -6.274 -7.510 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -28.821 -6.173 -5.817 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -27.416 -6.486 -6.717 1.00 7.32 H new ATOM 1131 N ALA A 75 -24.189 -7.708 -1.951 1.00 4.19 N ATOM 1132 CA ALA A 75 -22.887 -7.327 -2.475 1.00 4.02 C ATOM 1133 C ALA A 75 -22.644 -8.085 -3.806 1.00 4.43 C ATOM 1134 O ALA A 75 -22.350 -9.286 -3.796 1.00 4.52 O ATOM 1135 CB ALA A 75 -21.781 -7.601 -1.443 1.00 3.36 C ATOM 0 H ALA A 75 -24.159 -8.330 -1.143 1.00 4.19 H new ATOM 0 HA ALA A 75 -22.865 -6.256 -2.675 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -20.816 -7.308 -1.857 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -21.977 -7.026 -0.538 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -21.764 -8.664 -1.201 1.00 3.36 H new ATOM 1141 N ASP A 76 -22.849 -7.392 -4.933 1.00 5.01 N ATOM 1142 CA ASP A 76 -22.715 -8.005 -6.289 1.00 5.63 C ATOM 1143 C ASP A 76 -21.348 -7.763 -6.864 1.00 5.81 C ATOM 1144 O ASP A 76 -20.417 -8.498 -6.613 1.00 5.63 O ATOM 1145 CB ASP A 76 -23.727 -7.437 -7.294 1.00 6.39 C ATOM 1146 CG ASP A 76 -25.154 -7.670 -6.964 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -25.616 -8.807 -7.122 1.00 6.80 O ATOM 1148 OD2 ASP A 76 -25.826 -6.722 -6.512 1.00 6.82 O ATOM 0 H ASP A 76 -23.109 -6.406 -4.948 1.00 5.01 H new ATOM 0 HA ASP A 76 -22.897 -9.070 -6.142 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -23.563 -6.363 -7.381 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -23.523 -7.871 -8.273 1.00 6.39 H new ATOM 1153 N VAL A 77 -21.216 -6.676 -7.614 1.00 6.30 N ATOM 1154 CA VAL A 77 -19.941 -6.291 -8.155 1.00 6.58 C ATOM 1155 C VAL A 77 -19.154 -5.606 -7.063 1.00 5.93 C ATOM 1156 O VAL A 77 -17.958 -5.414 -7.150 1.00 6.00 O ATOM 1157 CB VAL A 77 -20.071 -5.372 -9.406 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -20.799 -6.100 -10.532 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -20.778 -4.056 -9.069 1.00 7.55 C ATOM 0 H VAL A 77 -21.985 -6.051 -7.856 1.00 6.30 H new ATOM 0 HA VAL A 77 -19.422 -7.187 -8.497 1.00 6.58 H new ATOM 0 HB VAL A 77 -19.063 -5.127 -9.742 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -20.880 -5.442 -11.397 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -20.241 -6.995 -10.807 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -21.797 -6.384 -10.197 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -20.850 -3.441 -9.966 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -21.779 -4.267 -8.692 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -20.209 -3.522 -8.308 1.00 7.55 H new ATOM 1169 N VAL A 78 -19.862 -5.261 -6.012 1.00 5.38 N ATOM 1170 CA VAL A 78 -19.264 -4.674 -4.862 1.00 4.74 C ATOM 1171 C VAL A 78 -18.924 -5.788 -3.865 1.00 4.00 C ATOM 1172 O VAL A 78 -18.544 -5.528 -2.764 1.00 3.42 O ATOM 1173 CB VAL A 78 -20.194 -3.602 -4.193 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -20.649 -2.550 -5.197 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -21.379 -4.228 -3.469 1.00 4.70 C ATOM 0 H VAL A 78 -20.872 -5.385 -5.942 1.00 5.38 H new ATOM 0 HA VAL A 78 -18.358 -4.152 -5.169 1.00 4.74 H new ATOM 0 HB VAL A 78 -19.593 -3.100 -3.435 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -21.291 -1.824 -4.698 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -19.778 -2.040 -5.610 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -21.203 -3.032 -6.003 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -21.990 -3.442 -3.024 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -21.980 -4.797 -4.179 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -21.016 -4.893 -2.685 1.00 4.70 H new ATOM 1185 N ALA A 79 -19.050 -7.055 -4.300 1.00 4.18 N ATOM 1186 CA ALA A 79 -18.725 -8.213 -3.436 1.00 3.76 C ATOM 1187 C ALA A 79 -17.219 -8.316 -3.172 1.00 3.69 C ATOM 1188 O ALA A 79 -16.764 -9.118 -2.324 1.00 3.56 O ATOM 1189 CB ALA A 79 -19.247 -9.496 -4.034 1.00 4.24 C ATOM 0 H ALA A 79 -19.371 -7.306 -5.235 1.00 4.18 H new ATOM 0 HA ALA A 79 -19.220 -8.052 -2.478 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -18.995 -10.331 -3.380 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -20.330 -9.433 -4.142 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -18.794 -9.652 -5.013 1.00 4.24 H new ATOM 1195 N CYS A 80 -16.451 -7.532 -3.917 1.00 4.00 N ATOM 1196 CA CYS A 80 -15.027 -7.430 -3.720 1.00 4.07 C ATOM 1197 C CYS A 80 -14.750 -6.491 -2.547 1.00 3.33 C ATOM 1198 O CYS A 80 -13.715 -6.583 -1.894 1.00 3.38 O ATOM 1199 CB CYS A 80 -14.392 -6.909 -4.994 1.00 4.73 C ATOM 1200 SG CYS A 80 -14.730 -7.943 -6.441 1.00 5.60 S ATOM 0 H CYS A 80 -16.808 -6.950 -4.675 1.00 4.00 H new ATOM 0 HA CYS A 80 -14.600 -8.406 -3.490 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -14.755 -5.899 -5.185 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -13.314 -6.838 -4.851 1.00 4.73 H new ATOM 0 HG CYS A 80 -14.155 -7.428 -7.487 1.00 5.60 H new ATOM 1206 N PHE A 81 -15.720 -5.619 -2.281 1.00 2.86 N ATOM 1207 CA PHE A 81 -15.685 -4.658 -1.202 1.00 2.27 C ATOM 1208 C PHE A 81 -17.079 -4.514 -0.527 1.00 2.17 C ATOM 1209 O PHE A 81 -17.734 -3.484 -0.616 1.00 2.52 O ATOM 1210 CB PHE A 81 -15.087 -3.303 -1.673 1.00 2.41 C ATOM 1211 CG PHE A 81 -15.466 -2.871 -3.078 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -16.683 -2.288 -3.353 1.00 3.50 C ATOM 1213 CD2 PHE A 81 -14.569 -3.049 -4.118 1.00 3.67 C ATOM 1214 CE1 PHE A 81 -17.002 -1.886 -4.627 1.00 4.57 C ATOM 1215 CE2 PHE A 81 -14.885 -2.660 -5.400 1.00 4.68 C ATOM 1216 CZ PHE A 81 -16.099 -2.070 -5.654 1.00 5.13 C ATOM 0 H PHE A 81 -16.576 -5.567 -2.833 1.00 2.86 H new ATOM 0 HA PHE A 81 -15.013 -5.034 -0.430 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -15.401 -2.526 -0.976 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -14.000 -3.365 -1.612 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -17.397 -2.145 -2.555 1.00 3.50 H new ATOM 0 HD2 PHE A 81 -13.608 -3.500 -3.920 1.00 3.67 H new ATOM 0 HE1 PHE A 81 -17.959 -1.426 -4.825 1.00 4.57 H new ATOM 0 HE2 PHE A 81 -14.181 -2.818 -6.203 1.00 4.68 H new ATOM 0 HZ PHE A 81 -16.346 -1.751 -6.656 1.00 5.13 H new ATOM 1226 N PRO A 82 -17.550 -5.591 0.169 1.00 2.09 N ATOM 1227 CA PRO A 82 -18.906 -5.651 0.775 1.00 2.39 C ATOM 1228 C PRO A 82 -19.099 -4.707 1.965 1.00 2.74 C ATOM 1229 O PRO A 82 -20.104 -4.769 2.654 1.00 3.27 O ATOM 1230 CB PRO A 82 -19.012 -7.109 1.270 1.00 2.47 C ATOM 1231 CG PRO A 82 -17.908 -7.842 0.594 1.00 2.41 C ATOM 1232 CD PRO A 82 -16.814 -6.842 0.398 1.00 2.19 C ATOM 0 HA PRO A 82 -19.661 -5.348 0.049 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -18.912 -7.163 2.354 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -19.981 -7.539 1.017 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -17.567 -8.681 1.201 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -18.238 -8.252 -0.360 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -16.166 -6.775 1.272 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -16.179 -7.098 -0.450 1.00 2.19 H new ATOM 1240 N HIS A 83 -18.134 -3.860 2.223 1.00 2.68 N ATOM 1241 CA HIS A 83 -18.267 -2.890 3.307 1.00 3.26 C ATOM 1242 C HIS A 83 -18.870 -1.621 2.764 1.00 3.66 C ATOM 1243 O HIS A 83 -19.187 -0.720 3.494 1.00 4.25 O ATOM 1244 CB HIS A 83 -16.922 -2.577 3.988 1.00 3.25 C ATOM 1245 CG HIS A 83 -16.263 -3.724 4.676 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -14.910 -3.794 4.902 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -16.777 -4.832 5.200 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -14.626 -4.893 5.533 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -15.742 -5.555 5.737 1.00 4.19 N ATOM 0 H HIS A 83 -17.254 -3.813 1.710 1.00 2.68 H new ATOM 0 HA HIS A 83 -18.915 -3.329 4.066 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -16.237 -2.186 3.235 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -17.081 -1.783 4.717 1.00 3.25 H new ATOM 0 HD1 HIS A 83 -14.230 -3.089 4.617 1.00 3.86 H new ATOM 0 HD2 HIS A 83 -17.820 -5.112 5.203 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -13.639 -5.209 5.838 1.00 4.24 H new ATOM 1258 N LEU A 84 -19.003 -1.587 1.469 1.00 3.56 N ATOM 1259 CA LEU A 84 -19.584 -0.500 0.763 1.00 4.20 C ATOM 1260 C LEU A 84 -20.585 -1.011 -0.266 1.00 4.81 C ATOM 1261 O LEU A 84 -20.604 -0.555 -1.407 1.00 5.47 O ATOM 1262 CB LEU A 84 -18.494 0.395 0.120 1.00 4.05 C ATOM 1263 CG LEU A 84 -17.225 -0.296 -0.408 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -16.564 0.578 -1.455 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -16.218 -0.482 0.747 1.00 3.49 C ATOM 0 H LEU A 84 -18.696 -2.347 0.861 1.00 3.56 H new ATOM 0 HA LEU A 84 -20.128 0.125 1.471 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -18.950 0.938 -0.708 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -18.190 1.137 0.858 1.00 4.05 H new ATOM 0 HG LEU A 84 -17.505 -1.259 -0.834 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -15.666 0.085 -1.826 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -17.256 0.742 -2.281 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -16.295 1.537 -1.011 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -15.320 -0.972 0.371 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -15.955 0.492 1.160 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -16.668 -1.097 1.526 1.00 3.49 H new