USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 84 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0345) USER MOD Single : A 14 THR OG1 : rot 123:sc= 0.932 USER MOD Single : A 18 THR OG1 : rot 121:sc= 0.054 USER MOD Single : A 20 THR OG1 : rot 106:sc= 1.22 USER MOD Single : A 25 SER OG : rot 180:sc= -0.102 USER MOD Single : A 27 ASN : amide:sc= 0.256 K(o=0.26,f=-2.8!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0.149 USER MOD Single : A 36 TYR OH : rot -15:sc= 0.629 USER MOD Single : A 37 TYR OH : rot 180:sc= -0.374 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.00974 USER MOD Single : A 46 LYS NZ :NH3+ -132:sc= 0 (180deg=-0.937) USER MOD Single : A 47 LYS NZ :NH3+ -150:sc= 0.0921 (180deg=-0.0105) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.596 -1.020 0.963 1.00 0.00 N ATOM 2 CA ALA A 1 2.232 -0.272 -0.247 1.00 0.00 C ATOM 3 C ALA A 1 3.403 0.048 -1.176 1.00 0.00 C ATOM 4 O ALA A 1 4.410 0.632 -0.768 1.00 0.00 O ATOM 5 CB ALA A 1 1.513 1.020 0.150 1.00 0.00 C ATOM 0 H1 ALA A 1 1.744 -1.193 1.534 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.023 -1.929 0.694 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.279 -0.468 1.520 1.00 0.00 H new ATOM 0 HA ALA A 1 1.576 -0.927 -0.820 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.242 1.576 -0.747 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.611 0.777 0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.173 1.628 0.769 1.00 0.00 H new ATOM 9 N ALA A 2 3.205 -0.329 -2.431 1.00 0.00 N ATOM 10 CA ALA A 2 4.212 -0.172 -3.505 1.00 0.00 C ATOM 11 C ALA A 2 4.033 1.144 -4.264 1.00 0.00 C ATOM 12 O ALA A 2 3.142 1.302 -5.099 1.00 0.00 O ATOM 13 CB ALA A 2 4.152 -1.378 -4.447 1.00 0.00 C ATOM 0 H ALA A 2 2.336 -0.758 -2.750 1.00 0.00 H new ATOM 0 HA ALA A 2 5.201 -0.133 -3.049 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.894 -1.260 -5.237 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.361 -2.289 -3.886 1.00 0.00 H new ATOM 0 HB3 ALA A 2 3.158 -1.445 -4.890 1.00 0.00 H new ATOM 15 N CYS A 3 4.849 2.105 -3.866 1.00 0.00 N ATOM 16 CA CYS A 3 4.868 3.476 -4.402 1.00 0.00 C ATOM 17 C CYS A 3 5.585 3.569 -5.743 1.00 0.00 C ATOM 18 O CYS A 3 6.503 2.803 -6.057 1.00 0.00 O ATOM 19 CB CYS A 3 5.485 4.449 -3.395 1.00 0.00 C ATOM 20 SG CYS A 3 7.273 4.841 -3.572 1.00 0.00 S ATOM 0 H CYS A 3 5.545 1.958 -3.135 1.00 0.00 H new ATOM 0 HA CYS A 3 3.829 3.759 -4.573 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.929 5.385 -3.449 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.328 4.042 -2.396 1.00 0.00 H new ATOM 22 N LYS A 4 5.205 4.625 -6.465 1.00 0.00 N ATOM 23 CA LYS A 4 5.867 5.032 -7.712 1.00 0.00 C ATOM 24 C LYS A 4 7.146 5.817 -7.385 1.00 0.00 C ATOM 25 O LYS A 4 7.119 6.876 -6.769 1.00 0.00 O ATOM 26 CB LYS A 4 4.889 5.848 -8.561 1.00 0.00 C ATOM 27 CG LYS A 4 5.298 5.818 -10.034 1.00 0.00 C ATOM 28 CD LYS A 4 4.163 6.377 -10.911 1.00 0.00 C ATOM 29 CE LYS A 4 4.499 6.307 -12.403 1.00 0.00 C ATOM 30 NZ LYS A 4 5.583 7.242 -12.729 1.00 0.00 N ATOM 0 H LYS A 4 4.425 5.227 -6.202 1.00 0.00 H new ATOM 0 HA LYS A 4 6.160 4.156 -8.291 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.881 5.448 -8.450 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.864 6.878 -8.206 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.204 6.406 -10.180 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.530 4.796 -10.334 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.248 5.816 -10.719 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.967 7.412 -10.632 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.794 5.292 -12.668 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.614 6.546 -12.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.719 7.270 -13.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.337 8.192 -12.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.463 6.927 -12.272 1.00 0.00 H new ATOM 35 N CYS A 5 8.250 5.121 -7.651 1.00 0.00 N ATOM 36 CA CYS A 5 9.617 5.555 -7.311 1.00 0.00 C ATOM 37 C CYS A 5 10.216 6.570 -8.281 1.00 0.00 C ATOM 38 O CYS A 5 10.544 6.257 -9.427 1.00 0.00 O ATOM 39 CB CYS A 5 10.493 4.304 -7.267 1.00 0.00 C ATOM 40 SG CYS A 5 10.139 3.117 -5.918 1.00 0.00 S ATOM 0 H CYS A 5 8.225 4.216 -8.121 1.00 0.00 H new ATOM 0 HA CYS A 5 9.573 6.069 -6.351 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.392 3.782 -8.218 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.534 4.617 -7.184 1.00 0.00 H new ATOM 42 N ASP A 6 10.401 7.784 -7.765 1.00 0.00 N ATOM 43 CA ASP A 6 11.110 8.855 -8.486 1.00 0.00 C ATOM 44 C ASP A 6 12.587 8.558 -8.762 1.00 0.00 C ATOM 45 O ASP A 6 13.056 8.733 -9.887 1.00 0.00 O ATOM 46 CB ASP A 6 10.925 10.233 -7.843 1.00 0.00 C ATOM 47 CG ASP A 6 11.313 10.340 -6.371 1.00 0.00 C ATOM 48 OD1 ASP A 6 12.533 10.338 -6.081 1.00 0.00 O ATOM 49 OD2 ASP A 6 10.361 10.384 -5.547 1.00 0.00 O ATOM 0 H ASP A 6 10.068 8.058 -6.841 1.00 0.00 H new ATOM 0 HA ASP A 6 10.625 8.884 -9.462 1.00 0.00 H new ATOM 0 HB2 ASP A 6 11.513 10.957 -8.407 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.879 10.522 -7.945 1.00 0.00 H new ATOM 51 N ASP A 7 13.267 7.992 -7.774 1.00 0.00 N ATOM 52 CA ASP A 7 14.625 7.436 -7.907 1.00 0.00 C ATOM 53 C ASP A 7 14.432 5.987 -8.363 1.00 0.00 C ATOM 54 O ASP A 7 14.309 5.050 -7.578 1.00 0.00 O ATOM 55 CB ASP A 7 15.381 7.467 -6.578 1.00 0.00 C ATOM 56 CG ASP A 7 15.359 8.817 -5.848 1.00 0.00 C ATOM 57 OD1 ASP A 7 16.037 9.743 -6.350 1.00 0.00 O ATOM 58 OD2 ASP A 7 14.657 8.894 -4.822 1.00 0.00 O ATOM 0 H ASP A 7 12.889 7.900 -6.831 1.00 0.00 H new ATOM 0 HA ASP A 7 15.215 8.021 -8.612 1.00 0.00 H new ATOM 0 HB2 ASP A 7 14.958 6.708 -5.919 1.00 0.00 H new ATOM 0 HB3 ASP A 7 16.418 7.187 -6.761 1.00 0.00 H new ATOM 60 N GLU A 8 14.078 5.911 -9.649 1.00 0.00 N ATOM 61 CA GLU A 8 13.760 4.659 -10.354 1.00 0.00 C ATOM 62 C GLU A 8 15.013 3.802 -10.541 1.00 0.00 C ATOM 63 O GLU A 8 15.696 3.828 -11.573 1.00 0.00 O ATOM 64 CB GLU A 8 13.099 5.018 -11.694 1.00 0.00 C ATOM 65 CG GLU A 8 12.226 3.883 -12.231 1.00 0.00 C ATOM 66 CD GLU A 8 10.806 3.932 -11.654 1.00 0.00 C ATOM 67 OE1 GLU A 8 9.957 4.568 -12.317 1.00 0.00 O ATOM 68 OE2 GLU A 8 10.575 3.278 -10.625 1.00 0.00 O ATOM 0 H GLU A 8 14.002 6.735 -10.245 1.00 0.00 H new ATOM 0 HA GLU A 8 13.067 4.059 -9.764 1.00 0.00 H new ATOM 0 HB2 GLU A 8 12.491 5.914 -11.568 1.00 0.00 H new ATOM 0 HB3 GLU A 8 13.871 5.257 -12.425 1.00 0.00 H new ATOM 0 HG2 GLU A 8 12.178 3.945 -13.318 1.00 0.00 H new ATOM 0 HG3 GLU A 8 12.685 2.925 -11.986 1.00 0.00 H new ATOM 70 N GLY A 9 15.393 3.198 -9.417 1.00 0.00 N ATOM 71 CA GLY A 9 16.533 2.279 -9.283 1.00 0.00 C ATOM 72 C GLY A 9 16.464 1.089 -10.237 1.00 0.00 C ATOM 73 O GLY A 9 15.349 0.654 -10.552 1.00 0.00 O ATOM 0 H GLY A 9 14.898 3.338 -8.536 1.00 0.00 H new ATOM 0 HA2 GLY A 9 17.457 2.828 -9.464 1.00 0.00 H new ATOM 0 HA3 GLY A 9 16.576 1.912 -8.258 1.00 0.00 H new ATOM 75 N PRO A 10 17.585 0.472 -10.578 1.00 0.00 N ATOM 76 CA PRO A 10 17.642 -0.671 -11.508 1.00 0.00 C ATOM 77 C PRO A 10 16.834 -1.904 -11.098 1.00 0.00 C ATOM 78 O PRO A 10 16.586 -2.774 -11.932 1.00 0.00 O ATOM 79 CB PRO A 10 19.121 -1.033 -11.610 1.00 0.00 C ATOM 80 CG PRO A 10 19.829 0.289 -11.317 1.00 0.00 C ATOM 81 CD PRO A 10 18.944 0.904 -10.227 1.00 0.00 C ATOM 0 HA PRO A 10 17.186 -0.367 -12.450 1.00 0.00 H new ATOM 0 HB2 PRO A 10 19.397 -1.805 -10.891 1.00 0.00 H new ATOM 0 HB3 PRO A 10 19.374 -1.414 -12.599 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.851 0.134 -10.971 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.885 0.924 -12.201 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.230 0.551 -9.236 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.025 1.991 -10.214 1.00 0.00 H new ATOM 82 N ASP A 11 16.315 -1.933 -9.883 1.00 0.00 N ATOM 83 CA ASP A 11 15.656 -3.125 -9.317 1.00 0.00 C ATOM 84 C ASP A 11 14.148 -3.121 -9.569 1.00 0.00 C ATOM 85 O ASP A 11 13.312 -2.972 -8.669 1.00 0.00 O ATOM 86 CB ASP A 11 16.010 -3.239 -7.836 1.00 0.00 C ATOM 87 CG ASP A 11 17.514 -3.442 -7.611 1.00 0.00 C ATOM 88 OD1 ASP A 11 18.222 -2.413 -7.634 1.00 0.00 O ATOM 89 OD2 ASP A 11 17.939 -4.618 -7.531 1.00 0.00 O ATOM 0 H ASP A 11 16.332 -1.134 -9.249 1.00 0.00 H new ATOM 0 HA ASP A 11 16.028 -4.014 -9.826 1.00 0.00 H new ATOM 0 HB2 ASP A 11 15.686 -2.337 -7.317 1.00 0.00 H new ATOM 0 HB3 ASP A 11 15.463 -4.074 -7.397 1.00 0.00 H new ATOM 91 N ILE A 12 13.812 -3.210 -10.854 1.00 0.00 N ATOM 92 CA ILE A 12 12.416 -3.312 -11.319 1.00 0.00 C ATOM 93 C ILE A 12 12.004 -4.787 -11.198 1.00 0.00 C ATOM 94 O ILE A 12 12.418 -5.630 -11.976 1.00 0.00 O ATOM 95 CB ILE A 12 12.215 -2.792 -12.745 1.00 0.00 C ATOM 96 CG1 ILE A 12 12.730 -1.365 -12.946 1.00 0.00 C ATOM 97 CG2 ILE A 12 10.739 -2.800 -13.130 1.00 0.00 C ATOM 98 CD1 ILE A 12 14.144 -1.338 -13.536 1.00 0.00 C ATOM 0 H ILE A 12 14.497 -3.214 -11.610 1.00 0.00 H new ATOM 0 HA ILE A 12 11.785 -2.676 -10.699 1.00 0.00 H new ATOM 0 HB ILE A 12 12.791 -3.469 -13.376 1.00 0.00 H new ATOM 0 HG12 ILE A 12 12.052 -0.826 -13.607 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.727 -0.841 -11.990 1.00 0.00 H new ATOM 0 HG21 ILE A 12 10.626 -2.426 -14.148 1.00 0.00 H new ATOM 0 HG22 ILE A 12 10.354 -3.818 -13.073 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.181 -2.162 -12.445 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.467 -0.304 -13.661 1.00 0.00 H new ATOM 0 HD12 ILE A 12 14.829 -1.853 -12.863 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.144 -1.837 -14.505 1.00 0.00 H new ATOM 100 N ARG A 13 11.499 -5.072 -10.002 1.00 0.00 N ATOM 101 CA ARG A 13 10.902 -6.366 -9.676 1.00 0.00 C ATOM 102 C ARG A 13 9.524 -6.573 -10.308 1.00 0.00 C ATOM 103 O ARG A 13 9.147 -7.694 -10.655 1.00 0.00 O ATOM 104 CB ARG A 13 10.806 -6.541 -8.158 1.00 0.00 C ATOM 105 CG ARG A 13 12.136 -6.444 -7.393 1.00 0.00 C ATOM 106 CD ARG A 13 13.149 -7.537 -7.719 1.00 0.00 C ATOM 107 NE ARG A 13 13.884 -7.227 -8.955 1.00 0.00 N ATOM 108 CZ ARG A 13 15.185 -6.920 -9.046 1.00 0.00 C ATOM 109 NH1 ARG A 13 15.979 -6.879 -7.964 1.00 0.00 N ATOM 110 NH2 ARG A 13 15.708 -6.600 -10.230 1.00 0.00 N ATOM 0 H ARG A 13 11.492 -4.410 -9.226 1.00 0.00 H new ATOM 0 HA ARG A 13 11.563 -7.123 -10.099 1.00 0.00 H new ATOM 0 HB2 ARG A 13 10.126 -5.785 -7.765 1.00 0.00 H new ATOM 0 HB3 ARG A 13 10.358 -7.512 -7.950 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.589 -5.475 -7.604 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.926 -6.472 -6.324 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.851 -7.645 -6.892 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.635 -8.492 -7.828 1.00 0.00 H new ATOM 0 HE ARG A 13 13.353 -7.248 -9.825 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.595 -7.085 -7.042 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.966 -6.642 -8.064 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.118 -6.590 -11.062 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.698 -6.366 -10.304 1.00 0.00 H new ATOM 117 N THR A 14 8.775 -5.480 -10.333 1.00 0.00 N ATOM 118 CA THR A 14 7.381 -5.436 -10.823 1.00 0.00 C ATOM 119 C THR A 14 7.167 -4.363 -11.894 1.00 0.00 C ATOM 120 O THR A 14 7.138 -4.654 -13.093 1.00 0.00 O ATOM 121 CB THR A 14 6.460 -5.212 -9.625 1.00 0.00 C ATOM 122 OG1 THR A 14 7.051 -4.200 -8.816 1.00 0.00 O ATOM 123 CG2 THR A 14 6.202 -6.504 -8.834 1.00 0.00 C ATOM 0 H THR A 14 9.115 -4.574 -10.009 1.00 0.00 H new ATOM 0 HA THR A 14 7.148 -6.385 -11.306 1.00 0.00 H new ATOM 0 HB THR A 14 5.477 -4.892 -9.970 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.422 -3.456 -8.711 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.542 -6.290 -7.993 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.733 -7.242 -9.485 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.148 -6.898 -8.462 1.00 0.00 H new ATOM 126 N ALA A 15 7.035 -3.118 -11.435 1.00 0.00 N ATOM 127 CA ALA A 15 6.744 -1.921 -12.217 1.00 0.00 C ATOM 128 C ALA A 15 7.549 -0.741 -11.673 1.00 0.00 C ATOM 129 O ALA A 15 8.491 -0.974 -10.910 1.00 0.00 O ATOM 130 CB ALA A 15 5.231 -1.709 -12.088 1.00 0.00 C ATOM 0 H ALA A 15 7.136 -2.908 -10.442 1.00 0.00 H new ATOM 0 HA ALA A 15 7.024 -2.018 -13.266 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.938 -0.824 -12.652 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.707 -2.580 -12.482 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.971 -1.573 -11.038 1.00 0.00 H new ATOM 132 N PRO A 16 7.295 0.493 -12.078 1.00 0.00 N ATOM 133 CA PRO A 16 7.651 1.676 -11.272 1.00 0.00 C ATOM 134 C PRO A 16 7.037 1.646 -9.868 1.00 0.00 C ATOM 135 O PRO A 16 7.565 2.275 -8.950 1.00 0.00 O ATOM 136 CB PRO A 16 7.138 2.855 -12.089 1.00 0.00 C ATOM 137 CG PRO A 16 7.414 2.386 -13.520 1.00 0.00 C ATOM 138 CD PRO A 16 7.065 0.900 -13.473 1.00 0.00 C ATOM 0 HA PRO A 16 8.724 1.728 -11.089 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.078 3.042 -11.917 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.667 3.778 -11.852 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.800 2.921 -14.245 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.454 2.547 -13.803 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.029 0.729 -13.767 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.690 0.327 -14.158 1.00 0.00 H new ATOM 139 N LEU A 17 5.870 1.037 -9.754 1.00 0.00 N ATOM 140 CA LEU A 17 5.231 0.681 -8.476 1.00 0.00 C ATOM 141 C LEU A 17 5.912 -0.527 -7.848 1.00 0.00 C ATOM 142 O LEU A 17 5.749 -1.671 -8.276 1.00 0.00 O ATOM 143 CB LEU A 17 3.736 0.421 -8.706 1.00 0.00 C ATOM 144 CG LEU A 17 3.011 1.670 -9.185 1.00 0.00 C ATOM 145 CD1 LEU A 17 1.754 1.291 -9.968 1.00 0.00 C ATOM 146 CD2 LEU A 17 2.678 2.618 -8.034 1.00 0.00 C ATOM 0 H LEU A 17 5.315 0.764 -10.565 1.00 0.00 H new ATOM 0 HA LEU A 17 5.338 1.512 -7.779 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.615 -0.374 -9.442 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.282 0.070 -7.779 1.00 0.00 H new ATOM 0 HG LEU A 17 3.686 2.207 -9.851 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.247 2.196 -10.303 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.032 0.689 -10.833 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.085 0.717 -9.327 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.161 3.495 -8.423 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.036 2.107 -7.316 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.599 2.929 -7.540 1.00 0.00 H new ATOM 148 N THR A 18 6.869 -0.181 -6.991 1.00 0.00 N ATOM 149 CA THR A 18 7.749 -1.112 -6.279 1.00 0.00 C ATOM 150 C THR A 18 7.900 -0.797 -4.787 1.00 0.00 C ATOM 151 O THR A 18 7.547 -1.594 -3.930 1.00 0.00 O ATOM 152 CB THR A 18 9.158 -1.102 -6.886 1.00 0.00 C ATOM 153 OG1 THR A 18 9.533 0.260 -7.108 1.00 0.00 O ATOM 154 CG2 THR A 18 9.288 -1.987 -8.127 1.00 0.00 C ATOM 0 H THR A 18 7.063 0.794 -6.762 1.00 0.00 H new ATOM 0 HA THR A 18 7.270 -2.086 -6.385 1.00 0.00 H new ATOM 0 HB THR A 18 9.860 -1.553 -6.185 1.00 0.00 H new ATOM 0 HG1 THR A 18 10.350 0.461 -6.605 1.00 0.00 H new ATOM 0 HG21 THR A 18 10.309 -1.934 -8.506 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.051 -3.018 -7.865 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.597 -1.640 -8.895 1.00 0.00 H new ATOM 157 N GLY A 19 8.490 0.367 -4.532 1.00 0.00 N ATOM 158 CA GLY A 19 8.924 0.854 -3.208 1.00 0.00 C ATOM 159 C GLY A 19 7.884 0.731 -2.097 1.00 0.00 C ATOM 160 O GLY A 19 6.837 1.382 -2.131 1.00 0.00 O ATOM 0 H GLY A 19 8.693 1.037 -5.274 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.817 0.303 -2.911 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.212 1.901 -3.300 1.00 0.00 H new ATOM 162 N THR A 20 8.328 0.097 -1.022 1.00 0.00 N ATOM 163 CA THR A 20 7.538 -0.108 0.199 1.00 0.00 C ATOM 164 C THR A 20 7.604 1.167 1.037 1.00 0.00 C ATOM 165 O THR A 20 8.663 1.708 1.338 1.00 0.00 O ATOM 166 CB THR A 20 8.073 -1.286 1.014 1.00 0.00 C ATOM 167 OG1 THR A 20 8.304 -2.397 0.150 1.00 0.00 O ATOM 168 CG2 THR A 20 7.078 -1.708 2.101 1.00 0.00 C ATOM 0 H THR A 20 9.266 -0.300 -0.966 1.00 0.00 H new ATOM 0 HA THR A 20 6.508 -0.334 -0.078 1.00 0.00 H new ATOM 0 HB THR A 20 9.001 -0.971 1.491 1.00 0.00 H new ATOM 0 HG1 THR A 20 9.268 -2.511 0.014 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.487 -2.547 2.663 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.901 -0.871 2.777 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.137 -2.006 1.638 1.00 0.00 H new ATOM 171 N VAL A 21 6.412 1.732 1.179 1.00 0.00 N ATOM 172 CA VAL A 21 6.133 2.876 2.061 1.00 0.00 C ATOM 173 C VAL A 21 6.312 2.403 3.500 1.00 0.00 C ATOM 174 O VAL A 21 5.459 1.764 4.108 1.00 0.00 O ATOM 175 CB VAL A 21 4.735 3.435 1.779 1.00 0.00 C ATOM 176 CG1 VAL A 21 4.414 4.658 2.650 1.00 0.00 C ATOM 177 CG2 VAL A 21 4.577 3.859 0.316 1.00 0.00 C ATOM 0 H VAL A 21 5.587 1.405 0.675 1.00 0.00 H new ATOM 0 HA VAL A 21 6.823 3.700 1.879 1.00 0.00 H new ATOM 0 HB VAL A 21 4.047 2.623 2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.413 5.019 2.415 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.461 4.378 3.702 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.140 5.446 2.452 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.572 4.250 0.157 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.308 4.632 0.080 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.738 2.997 -0.332 1.00 0.00 H new ATOM 179 N ASP A 22 7.515 2.693 3.997 1.00 0.00 N ATOM 180 CA ASP A 22 8.031 2.253 5.299 1.00 0.00 C ATOM 181 C ASP A 22 7.890 3.386 6.316 1.00 0.00 C ATOM 182 O ASP A 22 8.269 4.529 6.060 1.00 0.00 O ATOM 183 CB ASP A 22 9.509 1.887 5.177 1.00 0.00 C ATOM 184 CG ASP A 22 9.799 0.755 4.181 1.00 0.00 C ATOM 185 OD1 ASP A 22 9.138 -0.292 4.306 1.00 0.00 O ATOM 186 OD2 ASP A 22 10.714 0.943 3.361 1.00 0.00 O ATOM 0 H ASP A 22 8.186 3.264 3.484 1.00 0.00 H new ATOM 0 HA ASP A 22 7.462 1.383 5.627 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.067 2.773 4.875 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.881 1.596 6.159 1.00 0.00 H new ATOM 188 N LEU A 23 7.251 3.054 7.437 1.00 0.00 N ATOM 189 CA LEU A 23 7.013 3.999 8.533 1.00 0.00 C ATOM 190 C LEU A 23 8.306 4.401 9.259 1.00 0.00 C ATOM 191 O LEU A 23 9.069 3.571 9.747 1.00 0.00 O ATOM 192 CB LEU A 23 5.972 3.459 9.511 1.00 0.00 C ATOM 193 CG LEU A 23 4.575 3.517 8.897 1.00 0.00 C ATOM 194 CD1 LEU A 23 3.618 2.619 9.676 1.00 0.00 C ATOM 195 CD2 LEU A 23 4.044 4.946 8.822 1.00 0.00 C ATOM 0 H LEU A 23 6.882 2.120 7.613 1.00 0.00 H new ATOM 0 HA LEU A 23 6.615 4.908 8.082 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.215 2.431 9.778 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.994 4.041 10.432 1.00 0.00 H new ATOM 0 HG LEU A 23 4.646 3.150 7.873 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.626 2.670 9.228 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.978 1.591 9.646 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.566 2.955 10.712 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.048 4.941 8.379 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.993 5.368 9.826 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.711 5.550 8.208 1.00 0.00 H new ATOM 197 N GLY A 24 8.483 5.716 9.291 1.00 0.00 N ATOM 198 CA GLY A 24 9.679 6.403 9.802 1.00 0.00 C ATOM 199 C GLY A 24 10.871 6.207 8.857 1.00 0.00 C ATOM 200 O GLY A 24 11.023 6.915 7.865 1.00 0.00 O ATOM 0 H GLY A 24 7.774 6.365 8.950 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.471 7.467 9.915 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.928 6.020 10.792 1.00 0.00 H new ATOM 202 N SER A 25 11.507 5.057 9.072 1.00 0.00 N ATOM 203 CA SER A 25 12.758 4.668 8.399 1.00 0.00 C ATOM 204 C SER A 25 12.598 3.354 7.634 1.00 0.00 C ATOM 205 O SER A 25 11.613 2.639 7.775 1.00 0.00 O ATOM 206 CB SER A 25 13.865 4.549 9.448 1.00 0.00 C ATOM 207 OG SER A 25 15.133 4.423 8.801 1.00 0.00 O ATOM 0 H SER A 25 11.167 4.354 9.728 1.00 0.00 H new ATOM 0 HA SER A 25 13.020 5.433 7.669 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.862 5.427 10.095 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.684 3.683 10.085 1.00 0.00 H new ATOM 0 HG SER A 25 15.839 4.349 9.477 1.00 0.00 H new ATOM 210 N CYS A 26 13.641 3.036 6.871 1.00 0.00 N ATOM 211 CA CYS A 26 13.724 1.858 5.997 1.00 0.00 C ATOM 212 C CYS A 26 14.696 0.800 6.511 1.00 0.00 C ATOM 213 O CYS A 26 15.500 1.038 7.417 1.00 0.00 O ATOM 214 CB CYS A 26 14.134 2.340 4.601 1.00 0.00 C ATOM 215 SG CYS A 26 12.846 3.389 3.824 1.00 0.00 S ATOM 0 H CYS A 26 14.484 3.609 6.840 1.00 0.00 H new ATOM 0 HA CYS A 26 12.749 1.372 5.973 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.065 2.903 4.672 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.331 1.478 3.964 1.00 0.00 H new ATOM 217 N ASN A 27 14.687 -0.324 5.806 1.00 0.00 N ATOM 218 CA ASN A 27 15.389 -1.552 6.203 1.00 0.00 C ATOM 219 C ASN A 27 16.694 -1.723 5.419 1.00 0.00 C ATOM 220 O ASN A 27 16.910 -1.089 4.385 1.00 0.00 O ATOM 221 CB ASN A 27 14.423 -2.705 5.968 1.00 0.00 C ATOM 222 CG ASN A 27 14.816 -4.021 6.653 1.00 0.00 C ATOM 223 OD1 ASN A 27 15.704 -4.101 7.495 1.00 0.00 O ATOM 224 ND2 ASN A 27 14.159 -5.113 6.267 1.00 0.00 N ATOM 0 H ASN A 27 14.183 -0.416 4.924 1.00 0.00 H new ATOM 0 HA ASN A 27 15.681 -1.515 7.253 1.00 0.00 H new ATOM 0 HB2 ASN A 27 13.434 -2.410 6.319 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.341 -2.880 4.895 1.00 0.00 H new ATOM 0 HD21 ASN A 27 14.394 -6.019 6.672 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.421 -5.043 5.566 1.00 0.00 H new ATOM 228 N ALA A 28 17.560 -2.600 5.909 1.00 0.00 N ATOM 229 CA ALA A 28 18.849 -2.940 5.287 1.00 0.00 C ATOM 230 C ALA A 28 18.686 -3.435 3.856 1.00 0.00 C ATOM 231 O ALA A 28 17.909 -4.348 3.580 1.00 0.00 O ATOM 232 CB ALA A 28 19.569 -3.982 6.138 1.00 0.00 C ATOM 0 H ALA A 28 17.388 -3.113 6.774 1.00 0.00 H new ATOM 0 HA ALA A 28 19.448 -2.030 5.239 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.524 -4.233 5.676 1.00 0.00 H new ATOM 0 HB2 ALA A 28 19.744 -3.579 7.136 1.00 0.00 H new ATOM 0 HB3 ALA A 28 18.955 -4.879 6.211 1.00 0.00 H new ATOM 234 N GLY A 29 19.295 -2.693 2.942 1.00 0.00 N ATOM 235 CA GLY A 29 19.223 -2.927 1.492 1.00 0.00 C ATOM 236 C GLY A 29 18.027 -2.262 0.794 1.00 0.00 C ATOM 237 O GLY A 29 17.876 -2.380 -0.416 1.00 0.00 O ATOM 0 H GLY A 29 19.871 -1.887 3.187 1.00 0.00 H new ATOM 0 HA2 GLY A 29 20.142 -2.564 1.033 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.180 -4.001 1.313 1.00 0.00 H new ATOM 239 N TRP A 30 17.176 -1.602 1.579 1.00 0.00 N ATOM 240 CA TRP A 30 15.997 -0.865 1.092 1.00 0.00 C ATOM 241 C TRP A 30 16.280 0.644 1.136 1.00 0.00 C ATOM 242 O TRP A 30 16.151 1.327 2.147 1.00 0.00 O ATOM 243 CB TRP A 30 14.781 -1.207 1.946 1.00 0.00 C ATOM 244 CG TRP A 30 14.257 -2.628 1.719 1.00 0.00 C ATOM 245 CD1 TRP A 30 14.764 -3.747 2.242 1.00 0.00 C ATOM 246 CD2 TRP A 30 13.183 -2.993 0.923 1.00 0.00 C ATOM 247 NE1 TRP A 30 14.077 -4.793 1.810 1.00 0.00 N ATOM 248 CE2 TRP A 30 13.095 -4.381 1.009 1.00 0.00 C ATOM 249 CE3 TRP A 30 12.286 -2.272 0.146 1.00 0.00 C ATOM 250 CZ2 TRP A 30 12.124 -5.079 0.302 1.00 0.00 C ATOM 251 CZ3 TRP A 30 11.315 -2.970 -0.560 1.00 0.00 C ATOM 252 CH2 TRP A 30 11.226 -4.360 -0.484 1.00 0.00 C ATOM 0 H TRP A 30 17.284 -1.560 2.592 1.00 0.00 H new ATOM 0 HA TRP A 30 15.787 -1.154 0.062 1.00 0.00 H new ATOM 0 HB2 TRP A 30 15.040 -1.087 2.998 1.00 0.00 H new ATOM 0 HB3 TRP A 30 13.984 -0.495 1.731 1.00 0.00 H new ATOM 0 HD1 TRP A 30 15.607 -3.792 2.916 1.00 0.00 H new ATOM 0 HE1 TRP A 30 14.270 -5.765 2.053 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.342 -1.195 0.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 12.066 -6.156 0.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 10.616 -2.427 -1.179 1.00 0.00 H new ATOM 0 HH2 TRP A 30 10.458 -4.881 -1.037 1.00 0.00 H new ATOM 255 N GLU A 31 16.691 1.122 -0.036 1.00 0.00 N ATOM 256 CA GLU A 31 17.081 2.528 -0.236 1.00 0.00 C ATOM 257 C GLU A 31 15.960 3.381 -0.848 1.00 0.00 C ATOM 258 O GLU A 31 15.165 2.911 -1.654 1.00 0.00 O ATOM 259 CB GLU A 31 18.348 2.636 -1.084 1.00 0.00 C ATOM 260 CG GLU A 31 19.604 2.755 -0.207 1.00 0.00 C ATOM 261 CD GLU A 31 20.119 1.427 0.340 1.00 0.00 C ATOM 262 OE1 GLU A 31 19.535 0.925 1.334 1.00 0.00 O ATOM 263 OE2 GLU A 31 21.184 1.010 -0.154 1.00 0.00 O ATOM 0 H GLU A 31 16.765 0.551 -0.878 1.00 0.00 H new ATOM 0 HA GLU A 31 17.283 2.928 0.758 1.00 0.00 H new ATOM 0 HB2 GLU A 31 18.433 1.759 -1.726 1.00 0.00 H new ATOM 0 HB3 GLU A 31 18.276 3.505 -1.738 1.00 0.00 H new ATOM 0 HG2 GLU A 31 20.396 3.226 -0.790 1.00 0.00 H new ATOM 0 HG3 GLU A 31 19.386 3.419 0.630 1.00 0.00 H new ATOM 265 N LYS A 32 15.949 4.631 -0.397 1.00 0.00 N ATOM 266 CA LYS A 32 14.953 5.636 -0.788 1.00 0.00 C ATOM 267 C LYS A 32 14.821 5.864 -2.291 1.00 0.00 C ATOM 268 O LYS A 32 15.768 6.197 -3.005 1.00 0.00 O ATOM 269 CB LYS A 32 15.234 6.934 -0.028 1.00 0.00 C ATOM 270 CG LYS A 32 14.321 7.018 1.203 1.00 0.00 C ATOM 271 CD LYS A 32 14.868 7.911 2.309 1.00 0.00 C ATOM 272 CE LYS A 32 15.853 7.161 3.197 1.00 0.00 C ATOM 273 NZ LYS A 32 16.288 8.027 4.295 1.00 0.00 N ATOM 0 H LYS A 32 16.642 4.985 0.262 1.00 0.00 H new ATOM 0 HA LYS A 32 13.976 5.242 -0.508 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.279 6.968 0.279 1.00 0.00 H new ATOM 0 HB3 LYS A 32 15.064 7.792 -0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 32 13.344 7.392 0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 32 14.168 6.015 1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 32 15.361 8.777 1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.044 8.287 2.915 1.00 0.00 H new ATOM 0 HE2 LYS A 32 15.385 6.260 3.595 1.00 0.00 H new ATOM 0 HE3 LYS A 32 16.714 6.841 2.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 16.960 7.511 4.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 16.750 8.874 3.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.463 8.312 4.860 1.00 0.00 H new ATOM 278 N CYS A 33 13.630 5.473 -2.741 1.00 0.00 N ATOM 279 CA CYS A 33 13.182 5.641 -4.133 1.00 0.00 C ATOM 280 C CYS A 33 12.255 6.852 -4.279 1.00 0.00 C ATOM 281 O CYS A 33 12.133 7.426 -5.364 1.00 0.00 O ATOM 282 CB CYS A 33 12.533 4.345 -4.627 1.00 0.00 C ATOM 283 SG CYS A 33 10.752 4.131 -4.257 1.00 0.00 S ATOM 0 H CYS A 33 12.935 5.024 -2.145 1.00 0.00 H new ATOM 0 HA CYS A 33 14.048 5.844 -4.764 1.00 0.00 H new ATOM 0 HB2 CYS A 33 12.667 4.287 -5.707 1.00 0.00 H new ATOM 0 HB3 CYS A 33 13.075 3.505 -4.193 1.00 0.00 H new ATOM 285 N ALA A 34 11.439 7.062 -3.258 1.00 0.00 N ATOM 286 CA ALA A 34 10.655 8.293 -3.051 1.00 0.00 C ATOM 287 C ALA A 34 10.865 8.704 -1.589 1.00 0.00 C ATOM 288 O ALA A 34 10.387 8.066 -0.659 1.00 0.00 O ATOM 289 CB ALA A 34 9.184 8.045 -3.375 1.00 0.00 C ATOM 0 H ALA A 34 11.292 6.369 -2.524 1.00 0.00 H new ATOM 0 HA ALA A 34 10.980 9.096 -3.713 1.00 0.00 H new ATOM 0 HB1 ALA A 34 8.617 8.963 -3.218 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.088 7.733 -4.415 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.795 7.262 -2.724 1.00 0.00 H new ATOM 291 N SER A 35 11.777 9.670 -1.442 1.00 0.00 N ATOM 292 CA SER A 35 12.357 10.101 -0.168 1.00 0.00 C ATOM 293 C SER A 35 11.367 10.205 0.993 1.00 0.00 C ATOM 294 O SER A 35 11.368 9.371 1.895 1.00 0.00 O ATOM 295 CB SER A 35 13.118 11.418 -0.376 1.00 0.00 C ATOM 296 OG SER A 35 12.247 12.352 -1.017 1.00 0.00 O ATOM 0 H SER A 35 12.145 10.192 -2.237 1.00 0.00 H new ATOM 0 HA SER A 35 13.042 9.311 0.140 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.458 11.813 0.581 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.006 11.250 -0.985 1.00 0.00 H new ATOM 0 HG SER A 35 12.720 13.199 -1.155 1.00 0.00 H new ATOM 299 N TYR A 36 10.456 11.166 0.868 1.00 0.00 N ATOM 300 CA TYR A 36 9.358 11.422 1.817 1.00 0.00 C ATOM 301 C TYR A 36 8.015 11.094 1.163 1.00 0.00 C ATOM 302 O TYR A 36 7.756 11.427 0.006 1.00 0.00 O ATOM 303 CB TYR A 36 9.444 12.884 2.278 1.00 0.00 C ATOM 304 CG TYR A 36 8.264 13.326 3.150 1.00 0.00 C ATOM 305 CD1 TYR A 36 8.185 12.906 4.475 1.00 0.00 C ATOM 306 CD2 TYR A 36 7.257 14.069 2.550 1.00 0.00 C ATOM 307 CE1 TYR A 36 7.055 13.231 5.212 1.00 0.00 C ATOM 308 CE2 TYR A 36 6.126 14.393 3.276 1.00 0.00 C ATOM 309 CZ TYR A 36 6.034 13.954 4.595 1.00 0.00 C ATOM 310 OH TYR A 36 4.878 14.177 5.269 1.00 0.00 O ATOM 0 H TYR A 36 10.455 11.814 0.080 1.00 0.00 H new ATOM 0 HA TYR A 36 9.446 10.781 2.694 1.00 0.00 H new ATOM 0 HB2 TYR A 36 10.370 13.026 2.836 1.00 0.00 H new ATOM 0 HB3 TYR A 36 9.498 13.529 1.401 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.988 12.338 4.921 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.356 14.392 1.524 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.968 12.929 6.245 1.00 0.00 H new ATOM 0 HE2 TYR A 36 5.332 14.973 2.831 1.00 0.00 H new ATOM 0 HH TYR A 36 4.833 13.582 6.047 1.00 0.00 H new ATOM 313 N TYR A 37 7.219 10.397 1.960 1.00 0.00 N ATOM 314 CA TYR A 37 5.836 10.004 1.654 1.00 0.00 C ATOM 315 C TYR A 37 4.887 10.420 2.781 1.00 0.00 C ATOM 316 O TYR A 37 5.304 11.023 3.771 1.00 0.00 O ATOM 317 CB TYR A 37 5.832 8.490 1.411 1.00 0.00 C ATOM 318 CG TYR A 37 5.297 8.177 0.003 1.00 0.00 C ATOM 319 CD1 TYR A 37 6.109 8.445 -1.088 1.00 0.00 C ATOM 320 CD2 TYR A 37 4.011 7.666 -0.126 1.00 0.00 C ATOM 321 CE1 TYR A 37 5.613 8.205 -2.368 1.00 0.00 C ATOM 322 CE2 TYR A 37 3.519 7.417 -1.405 1.00 0.00 C ATOM 323 CZ TYR A 37 4.340 7.689 -2.497 1.00 0.00 C ATOM 324 OH TYR A 37 3.863 7.439 -3.756 1.00 0.00 O ATOM 0 H TYR A 37 7.524 10.072 2.878 1.00 0.00 H new ATOM 0 HA TYR A 37 5.474 10.513 0.761 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.842 8.095 1.520 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.214 7.996 2.161 1.00 0.00 H new ATOM 0 HD1 TYR A 37 7.107 8.833 -0.949 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.406 7.466 0.746 1.00 0.00 H new ATOM 0 HE1 TYR A 37 6.212 8.418 -3.241 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.524 7.022 -1.547 1.00 0.00 H new ATOM 0 HH TYR A 37 2.954 7.077 -3.696 1.00 0.00 H new ATOM 327 N THR A 38 3.664 9.894 2.722 1.00 0.00 N ATOM 328 CA THR A 38 2.536 10.292 3.568 1.00 0.00 C ATOM 329 C THR A 38 2.810 10.299 5.074 1.00 0.00 C ATOM 330 O THR A 38 3.124 9.269 5.664 1.00 0.00 O ATOM 331 CB THR A 38 1.318 9.420 3.282 1.00 0.00 C ATOM 332 OG1 THR A 38 1.741 8.054 3.150 1.00 0.00 O ATOM 333 CG2 THR A 38 0.564 9.878 2.033 1.00 0.00 C ATOM 0 H THR A 38 3.422 9.154 2.063 1.00 0.00 H new ATOM 0 HA THR A 38 2.350 11.331 3.297 1.00 0.00 H new ATOM 0 HB THR A 38 0.623 9.512 4.117 1.00 0.00 H new ATOM 0 HG1 THR A 38 0.963 7.487 2.968 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.295 9.228 1.868 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.222 10.904 2.170 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.227 9.829 1.169 1.00 0.00 H new ATOM 336 N ILE A 39 2.525 11.457 5.659 1.00 0.00 N ATOM 337 CA ILE A 39 2.755 11.814 7.068 1.00 0.00 C ATOM 338 C ILE A 39 4.129 11.477 7.649 1.00 0.00 C ATOM 339 O ILE A 39 5.046 12.280 7.498 1.00 0.00 O ATOM 340 CB ILE A 39 1.594 11.526 8.021 1.00 0.00 C ATOM 341 CG1 ILE A 39 1.059 10.089 7.971 1.00 0.00 C ATOM 342 CG2 ILE A 39 0.491 12.564 7.783 1.00 0.00 C ATOM 343 CD1 ILE A 39 0.327 9.672 9.244 1.00 0.00 C ATOM 0 H ILE A 39 2.101 12.223 5.136 1.00 0.00 H new ATOM 0 HA ILE A 39 2.783 12.901 6.992 1.00 0.00 H new ATOM 0 HB ILE A 39 1.981 11.615 9.036 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.382 9.990 7.122 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.890 9.405 7.798 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.343 12.369 8.457 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.885 13.563 7.972 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.146 12.499 6.751 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.025 8.646 9.142 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.007 9.739 10.093 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.524 10.333 9.407 1.00 0.00 H new ATOM 345 N ILE A 40 4.274 10.290 8.235 1.00 0.00 N ATOM 346 CA ILE A 40 5.534 9.829 8.844 1.00 0.00 C ATOM 347 C ILE A 40 6.084 8.571 8.178 1.00 0.00 C ATOM 348 O ILE A 40 6.386 7.552 8.808 1.00 0.00 O ATOM 349 CB ILE A 40 5.430 9.672 10.360 1.00 0.00 C ATOM 350 CG1 ILE A 40 4.227 8.827 10.810 1.00 0.00 C ATOM 351 CG2 ILE A 40 5.461 11.052 11.020 1.00 0.00 C ATOM 352 CD1 ILE A 40 4.400 8.219 12.202 1.00 0.00 C ATOM 0 H ILE A 40 3.517 9.610 8.304 1.00 0.00 H new ATOM 0 HA ILE A 40 6.260 10.621 8.660 1.00 0.00 H new ATOM 0 HB ILE A 40 6.297 9.103 10.695 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.332 9.449 10.802 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.065 8.026 10.089 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.387 10.940 12.102 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.396 11.554 10.771 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.622 11.647 10.659 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.515 7.636 12.457 1.00 0.00 H new ATOM 0 HD12 ILE A 40 5.276 7.571 12.210 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.532 9.016 12.933 1.00 0.00 H new ATOM 354 N ALA A 41 6.197 8.656 6.856 1.00 0.00 N ATOM 355 CA ALA A 41 6.617 7.533 6.003 1.00 0.00 C ATOM 356 C ALA A 41 7.622 7.938 4.928 1.00 0.00 C ATOM 357 O ALA A 41 7.584 9.040 4.390 1.00 0.00 O ATOM 358 CB ALA A 41 5.380 6.910 5.362 1.00 0.00 C ATOM 0 H ALA A 41 5.999 9.511 6.336 1.00 0.00 H new ATOM 0 HA ALA A 41 7.127 6.809 6.638 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.680 6.076 4.727 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.709 6.550 6.141 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.867 7.659 4.759 1.00 0.00 H new ATOM 360 N ASP A 42 8.521 6.997 4.654 1.00 0.00 N ATOM 361 CA ASP A 42 9.529 7.065 3.595 1.00 0.00 C ATOM 362 C ASP A 42 9.426 5.840 2.679 1.00 0.00 C ATOM 363 O ASP A 42 9.285 4.715 3.151 1.00 0.00 O ATOM 364 CB ASP A 42 10.934 7.124 4.209 1.00 0.00 C ATOM 365 CG ASP A 42 11.326 8.471 4.822 1.00 0.00 C ATOM 366 OD1 ASP A 42 10.440 9.169 5.349 1.00 0.00 O ATOM 367 OD2 ASP A 42 12.534 8.766 4.749 1.00 0.00 O ATOM 0 H ASP A 42 8.571 6.128 5.186 1.00 0.00 H new ATOM 0 HA ASP A 42 9.351 7.966 3.008 1.00 0.00 H new ATOM 0 HB2 ASP A 42 11.007 6.358 4.981 1.00 0.00 H new ATOM 0 HB3 ASP A 42 11.660 6.870 3.437 1.00 0.00 H new ATOM 369 N CYS A 43 9.526 6.069 1.375 1.00 0.00 N ATOM 370 CA CYS A 43 9.354 5.001 0.377 1.00 0.00 C ATOM 371 C CYS A 43 10.692 4.513 -0.193 1.00 0.00 C ATOM 372 O CYS A 43 11.330 5.157 -1.022 1.00 0.00 O ATOM 373 CB CYS A 43 8.390 5.427 -0.722 1.00 0.00 C ATOM 374 SG CYS A 43 8.132 4.052 -1.898 1.00 0.00 S ATOM 0 H CYS A 43 9.726 6.986 0.975 1.00 0.00 H new ATOM 0 HA CYS A 43 8.912 4.148 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 43 7.437 5.726 -0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.786 6.296 -1.247 1.00 0.00 H new ATOM 376 N CYS A 44 10.927 3.243 0.107 1.00 0.00 N ATOM 377 CA CYS A 44 12.166 2.529 -0.226 1.00 0.00 C ATOM 378 C CYS A 44 11.970 1.294 -1.114 1.00 0.00 C ATOM 379 O CYS A 44 11.079 0.476 -0.921 1.00 0.00 O ATOM 380 CB CYS A 44 12.873 2.108 1.061 1.00 0.00 C ATOM 381 SG CYS A 44 13.576 3.562 1.931 1.00 0.00 S ATOM 0 H CYS A 44 10.250 2.661 0.600 1.00 0.00 H new ATOM 0 HA CYS A 44 12.767 3.231 -0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 44 12.169 1.594 1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.668 1.400 0.828 1.00 0.00 H new ATOM 383 N ARG A 45 12.985 1.121 -1.960 1.00 0.00 N ATOM 384 CA ARG A 45 13.100 0.045 -2.955 1.00 0.00 C ATOM 385 C ARG A 45 14.278 -0.854 -2.572 1.00 0.00 C ATOM 386 O ARG A 45 15.304 -0.375 -2.097 1.00 0.00 O ATOM 387 CB ARG A 45 13.414 0.712 -4.295 1.00 0.00 C ATOM 388 CG ARG A 45 13.211 -0.217 -5.488 1.00 0.00 C ATOM 389 CD ARG A 45 13.803 0.437 -6.742 1.00 0.00 C ATOM 390 NE ARG A 45 13.155 -0.165 -7.921 1.00 0.00 N ATOM 391 CZ ARG A 45 12.327 0.471 -8.749 1.00 0.00 C ATOM 392 NH1 ARG A 45 11.998 1.756 -8.568 1.00 0.00 N ATOM 393 NH2 ARG A 45 11.744 -0.189 -9.760 1.00 0.00 N ATOM 0 H ARG A 45 13.786 1.752 -1.975 1.00 0.00 H new ATOM 0 HA ARG A 45 12.186 -0.547 -3.007 1.00 0.00 H new ATOM 0 HB2 ARG A 45 12.780 1.591 -4.414 1.00 0.00 H new ATOM 0 HB3 ARG A 45 14.446 1.063 -4.287 1.00 0.00 H new ATOM 0 HG2 ARG A 45 13.692 -1.177 -5.302 1.00 0.00 H new ATOM 0 HG3 ARG A 45 12.149 -0.415 -5.633 1.00 0.00 H new ATOM 0 HD2 ARG A 45 13.636 1.514 -6.724 1.00 0.00 H new ATOM 0 HD3 ARG A 45 14.881 0.282 -6.779 1.00 0.00 H new ATOM 0 HE ARG A 45 13.356 -1.145 -8.119 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.384 2.275 -7.779 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.361 2.216 -9.219 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.934 -1.182 -9.898 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.111 0.302 -10.391 1.00 0.00 H new ATOM 400 N LYS A 46 14.114 -2.147 -2.833 1.00 0.00 N ATOM 401 CA LYS A 46 15.177 -3.144 -2.640 1.00 0.00 C ATOM 402 C LYS A 46 16.304 -2.962 -3.654 1.00 0.00 C ATOM 403 O LYS A 46 16.234 -3.405 -4.805 1.00 0.00 O ATOM 404 CB LYS A 46 14.585 -4.550 -2.661 1.00 0.00 C ATOM 405 CG LYS A 46 15.592 -5.659 -2.324 1.00 0.00 C ATOM 406 CD LYS A 46 16.203 -5.502 -0.926 1.00 0.00 C ATOM 407 CE LYS A 46 17.223 -6.612 -0.650 1.00 0.00 C ATOM 408 NZ LYS A 46 17.838 -6.395 0.667 1.00 0.00 N ATOM 0 H LYS A 46 13.241 -2.540 -3.185 1.00 0.00 H new ATOM 0 HA LYS A 46 15.629 -2.994 -1.660 1.00 0.00 H new ATOM 0 HB2 LYS A 46 13.759 -4.596 -1.951 1.00 0.00 H new ATOM 0 HB3 LYS A 46 14.167 -4.742 -3.649 1.00 0.00 H new ATOM 0 HG2 LYS A 46 15.096 -6.627 -2.392 1.00 0.00 H new ATOM 0 HG3 LYS A 46 16.390 -5.657 -3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 46 16.687 -4.529 -0.843 1.00 0.00 H new ATOM 0 HD3 LYS A 46 15.414 -5.531 -0.174 1.00 0.00 H new ATOM 0 HE2 LYS A 46 16.734 -7.586 -0.679 1.00 0.00 H new ATOM 0 HE3 LYS A 46 17.990 -6.617 -1.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 18.871 -6.479 0.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 17.594 -5.445 1.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 17.484 -7.108 1.337 1.00 0.00 H new ATOM 413 N LYS A 47 17.280 -2.174 -3.217 1.00 0.00 N ATOM 414 CA LYS A 47 18.519 -1.859 -3.936 1.00 0.00 C ATOM 415 C LYS A 47 19.664 -1.622 -2.940 1.00 0.00 C ATOM 416 O LYS A 47 19.615 -0.707 -2.125 1.00 0.00 O ATOM 417 CB LYS A 47 18.371 -0.719 -4.941 1.00 0.00 C ATOM 418 CG LYS A 47 17.862 0.623 -4.404 1.00 0.00 C ATOM 419 CD LYS A 47 17.918 1.661 -5.526 1.00 0.00 C ATOM 420 CE LYS A 47 17.597 3.081 -5.054 1.00 0.00 C ATOM 421 NZ LYS A 47 16.174 3.221 -4.715 1.00 0.00 N ATOM 0 H LYS A 47 17.231 -1.713 -2.308 1.00 0.00 H new ATOM 0 HA LYS A 47 18.768 -2.728 -4.545 1.00 0.00 H new ATOM 0 HB2 LYS A 47 19.342 -0.551 -5.407 1.00 0.00 H new ATOM 0 HB3 LYS A 47 17.692 -1.048 -5.728 1.00 0.00 H new ATOM 0 HG2 LYS A 47 16.841 0.519 -4.038 1.00 0.00 H new ATOM 0 HG3 LYS A 47 18.472 0.947 -3.561 1.00 0.00 H new ATOM 0 HD2 LYS A 47 18.912 1.650 -5.972 1.00 0.00 H new ATOM 0 HD3 LYS A 47 17.214 1.378 -6.309 1.00 0.00 H new ATOM 0 HE2 LYS A 47 18.206 3.324 -4.183 1.00 0.00 H new ATOM 0 HE3 LYS A 47 17.859 3.794 -5.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 15.870 4.199 -4.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 15.612 2.572 -5.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 16.032 2.991 -3.711 1.00 0.00 H new ATOM 426 N LYS A 48 20.453 -2.685 -2.841 1.00 0.00 N ATOM 427 CA LYS A 48 21.667 -2.788 -2.015 1.00 0.00 C ATOM 428 C LYS A 48 22.185 -1.562 -1.267 1.00 0.00 C ATOM 429 O LYS A 48 22.179 -1.636 -0.025 1.00 0.00 O ATOM 430 CB LYS A 48 22.795 -3.513 -2.755 1.00 0.00 C ATOM 431 CG LYS A 48 22.908 -3.330 -4.276 1.00 0.00 C ATOM 432 CD LYS A 48 23.213 -1.902 -4.748 1.00 0.00 C ATOM 433 CE LYS A 48 24.665 -1.478 -4.483 1.00 0.00 C ATOM 434 NZ LYS A 48 24.757 -0.029 -4.640 1.00 0.00 N ATOM 435 OXT LYS A 48 22.642 -0.604 -1.934 1.00 0.00 O ATOM 0 H LYS A 48 20.261 -3.544 -3.356 1.00 0.00 H new ATOM 0 HA LYS A 48 21.291 -3.386 -1.185 1.00 0.00 H new ATOM 0 HB2 LYS A 48 23.739 -3.197 -2.312 1.00 0.00 H new ATOM 0 HB3 LYS A 48 22.691 -4.580 -2.556 1.00 0.00 H new ATOM 0 HG2 LYS A 48 23.691 -3.992 -4.647 1.00 0.00 H new ATOM 0 HG3 LYS A 48 21.973 -3.654 -4.734 1.00 0.00 H new ATOM 0 HD2 LYS A 48 23.008 -1.827 -5.816 1.00 0.00 H new ATOM 0 HD3 LYS A 48 22.540 -1.208 -4.245 1.00 0.00 H new ATOM 0 HE2 LYS A 48 24.968 -1.771 -3.478 1.00 0.00 H new ATOM 0 HE3 LYS A 48 25.339 -1.979 -5.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 25.735 0.278 -4.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 24.480 0.234 -5.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 24.121 0.435 -3.960 1.00 0.00 H new TER 440 LYS A 48