USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 25 THR OG1 : rot 82:sc= 0.661 USER MOD Set 1.2: A 28 SER OG : rot 180:sc= -0.728 USER MOD Single : A 1 ALA N :NH3+ 168:sc=-0.00618 (180deg=-0.14) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0228 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0265) USER MOD Single : A 20 THR OG1 : rot 102:sc= 0.226 USER MOD Single : A 21 THR OG1 : rot 18:sc= -2.05 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -7.28! C(o=-7.3!,f=-6.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -37:sc= 1.16 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -3.63 K(o=-3.6,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.063 -1.983 9.554 1.00 0.00 N ATOM 2 CA ALA A 1 -16.600 -2.244 9.582 1.00 0.00 C ATOM 3 C ALA A 1 -16.278 -3.618 9.003 1.00 0.00 C ATOM 4 O ALA A 1 -15.371 -4.303 9.474 1.00 0.00 O ATOM 5 CB ALA A 1 -16.073 -2.135 11.005 1.00 0.00 C ATOM 0 H1 ALA A 1 -18.277 -1.144 10.130 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.367 -1.817 8.573 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.570 -2.805 9.939 1.00 0.00 H new ATOM 0 HA ALA A 1 -16.109 -1.492 8.964 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.000 -2.328 11.012 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -16.263 -1.132 11.388 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.577 -2.866 11.637 1.00 0.00 H new ATOM 13 N MET A 2 -17.028 -4.013 7.980 1.00 0.00 N ATOM 14 CA MET A 2 -16.823 -5.306 7.337 1.00 0.00 C ATOM 15 C MET A 2 -16.803 -5.161 5.818 1.00 0.00 C ATOM 16 O MET A 2 -17.827 -5.332 5.156 1.00 0.00 O ATOM 17 CB MET A 2 -17.920 -6.287 7.753 1.00 0.00 C ATOM 18 CG MET A 2 -17.444 -7.727 7.847 1.00 0.00 C ATOM 19 SD MET A 2 -18.382 -8.691 9.048 1.00 0.00 S ATOM 20 CE MET A 2 -17.473 -10.234 9.028 1.00 0.00 C ATOM 0 H MET A 2 -17.783 -3.457 7.578 1.00 0.00 H new ATOM 0 HA MET A 2 -15.857 -5.695 7.660 1.00 0.00 H new ATOM 0 HB2 MET A 2 -18.321 -5.982 8.719 1.00 0.00 H new ATOM 0 HB3 MET A 2 -18.738 -6.230 7.035 1.00 0.00 H new ATOM 0 HG2 MET A 2 -17.525 -8.197 6.867 1.00 0.00 H new ATOM 0 HG3 MET A 2 -16.389 -7.740 8.121 1.00 0.00 H new ATOM 0 HE1 MET A 2 -17.933 -10.936 9.723 1.00 0.00 H new ATOM 0 HE2 MET A 2 -17.491 -10.654 8.022 1.00 0.00 H new ATOM 0 HE3 MET A 2 -16.441 -10.052 9.326 1.00 0.00 H new ATOM 30 N ASP A 3 -15.633 -4.844 5.274 1.00 0.00 N ATOM 31 CA ASP A 3 -15.481 -4.676 3.833 1.00 0.00 C ATOM 32 C ASP A 3 -14.258 -5.432 3.324 1.00 0.00 C ATOM 33 O ASP A 3 -13.555 -6.086 4.094 1.00 0.00 O ATOM 34 CB ASP A 3 -15.361 -3.192 3.482 1.00 0.00 C ATOM 35 CG ASP A 3 -16.618 -2.415 3.818 1.00 0.00 C ATOM 36 OD1 ASP A 3 -16.742 -1.958 4.974 1.00 0.00 O ATOM 37 OD2 ASP A 3 -17.479 -2.263 2.926 1.00 0.00 O ATOM 0 H ASP A 3 -14.777 -4.698 5.809 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.367 -5.086 3.348 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -14.516 -2.761 4.020 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.147 -3.089 2.418 1.00 0.00 H new ATOM 42 N CYS A 4 -14.010 -5.337 2.022 1.00 0.00 N ATOM 43 CA CYS A 4 -12.871 -6.011 1.409 1.00 0.00 C ATOM 44 C CYS A 4 -11.613 -5.157 1.514 1.00 0.00 C ATOM 45 O CYS A 4 -10.522 -5.667 1.768 1.00 0.00 O ATOM 46 CB CYS A 4 -13.170 -6.329 -0.058 1.00 0.00 C ATOM 47 SG CYS A 4 -12.863 -8.065 -0.520 1.00 0.00 S ATOM 0 H CYS A 4 -14.582 -4.800 1.371 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.698 -6.944 1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -14.212 -6.088 -0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -12.561 -5.683 -0.690 1.00 0.00 H new ATOM 52 N THR A 5 -11.774 -3.855 1.316 1.00 0.00 N ATOM 53 CA THR A 5 -10.652 -2.926 1.387 1.00 0.00 C ATOM 54 C THR A 5 -9.575 -3.296 0.370 1.00 0.00 C ATOM 55 O THR A 5 -8.481 -3.725 0.736 1.00 0.00 O ATOM 56 CB THR A 5 -10.059 -2.917 2.797 1.00 0.00 C ATOM 57 OG1 THR A 5 -11.086 -2.927 3.772 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.180 -1.716 3.069 1.00 0.00 C ATOM 0 H THR A 5 -12.671 -3.418 1.105 1.00 0.00 H new ATOM 0 HA THR A 5 -11.022 -1.928 1.151 1.00 0.00 H new ATOM 0 HB THR A 5 -9.446 -3.816 2.859 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.687 -2.923 4.667 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.792 -1.772 4.086 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.349 -1.706 2.364 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.765 -0.803 2.953 1.00 0.00 H new ATOM 66 N THR A 6 -9.894 -3.126 -0.909 1.00 0.00 N ATOM 67 CA THR A 6 -8.955 -3.441 -1.979 1.00 0.00 C ATOM 68 C THR A 6 -8.186 -2.197 -2.409 1.00 0.00 C ATOM 69 O THR A 6 -8.626 -1.072 -2.175 1.00 0.00 O ATOM 70 CB THR A 6 -9.696 -4.036 -3.178 1.00 0.00 C ATOM 71 OG1 THR A 6 -10.876 -3.303 -3.452 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.090 -5.484 -2.979 1.00 0.00 C ATOM 0 H THR A 6 -10.795 -2.772 -1.229 1.00 0.00 H new ATOM 0 HA THR A 6 -8.243 -4.175 -1.600 1.00 0.00 H new ATOM 0 HB THR A 6 -8.994 -3.978 -4.010 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.335 -3.698 -4.223 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.611 -5.844 -3.866 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.196 -6.085 -2.815 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.747 -5.567 -2.113 1.00 0.00 H new ATOM 80 N GLY A 7 -7.034 -2.406 -3.037 1.00 0.00 N ATOM 81 CA GLY A 7 -6.224 -1.289 -3.487 1.00 0.00 C ATOM 82 C GLY A 7 -4.764 -1.662 -3.671 1.00 0.00 C ATOM 83 O GLY A 7 -4.388 -2.819 -3.484 1.00 0.00 O ATOM 0 H GLY A 7 -6.647 -3.327 -3.242 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.621 -0.914 -4.430 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.299 -0.476 -2.764 1.00 0.00 H new ATOM 87 N PRO A 8 -3.912 -0.693 -4.045 1.00 0.00 N ATOM 88 CA PRO A 8 -2.480 -0.933 -4.258 1.00 0.00 C ATOM 89 C PRO A 8 -1.736 -1.249 -2.963 1.00 0.00 C ATOM 90 O PRO A 8 -0.683 -1.886 -2.983 1.00 0.00 O ATOM 91 CB PRO A 8 -1.981 0.387 -4.853 1.00 0.00 C ATOM 92 CG PRO A 8 -2.952 1.410 -4.376 1.00 0.00 C ATOM 93 CD PRO A 8 -4.280 0.714 -4.294 1.00 0.00 C ATOM 0 HA PRO A 8 -2.308 -1.799 -4.898 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.969 0.615 -4.517 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.954 0.345 -5.942 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.657 1.804 -3.403 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.996 2.256 -5.062 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.896 1.117 -3.490 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.849 0.823 -5.217 1.00 0.00 H new ATOM 101 N CYS A 9 -2.284 -0.800 -1.837 1.00 0.00 N ATOM 102 CA CYS A 9 -1.661 -1.038 -0.538 1.00 0.00 C ATOM 103 C CYS A 9 -2.443 -2.075 0.267 1.00 0.00 C ATOM 104 O CYS A 9 -2.826 -1.832 1.412 1.00 0.00 O ATOM 105 CB CYS A 9 -1.556 0.273 0.245 1.00 0.00 C ATOM 106 SG CYS A 9 -0.743 0.115 1.868 1.00 0.00 S ATOM 0 H CYS A 9 -3.155 -0.271 -1.797 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.659 -1.431 -0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.005 0.998 -0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.558 0.676 0.392 1.00 0.00 H new ATOM 111 N CYS A 10 -2.672 -3.235 -0.339 1.00 0.00 N ATOM 112 CA CYS A 10 -3.401 -4.314 0.321 1.00 0.00 C ATOM 113 C CYS A 10 -3.489 -5.542 -0.576 1.00 0.00 C ATOM 114 O CYS A 10 -4.114 -5.508 -1.636 1.00 0.00 O ATOM 115 CB CYS A 10 -4.807 -3.854 0.723 1.00 0.00 C ATOM 116 SG CYS A 10 -5.566 -2.653 -0.419 1.00 0.00 S ATOM 0 H CYS A 10 -2.364 -3.453 -1.286 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.851 -4.584 1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.455 -4.728 0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.760 -3.410 1.718 1.00 0.00 H new ATOM 121 N ARG A 11 -2.855 -6.627 -0.143 1.00 0.00 N ATOM 122 CA ARG A 11 -2.857 -7.870 -0.905 1.00 0.00 C ATOM 123 C ARG A 11 -4.143 -8.650 -0.670 1.00 0.00 C ATOM 124 O ARG A 11 -4.407 -9.119 0.437 1.00 0.00 O ATOM 125 CB ARG A 11 -1.648 -8.728 -0.531 1.00 0.00 C ATOM 126 CG ARG A 11 -1.141 -9.596 -1.671 1.00 0.00 C ATOM 127 CD ARG A 11 -1.706 -11.005 -1.592 1.00 0.00 C ATOM 128 NE ARG A 11 -0.777 -11.932 -0.951 1.00 0.00 N ATOM 129 CZ ARG A 11 0.383 -12.307 -1.484 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.761 -11.837 -2.667 1.00 0.00 N ATOM 131 NH2 ARG A 11 1.169 -13.154 -0.834 1.00 0.00 N ATOM 0 H ARG A 11 -2.333 -6.670 0.732 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.797 -7.616 -1.963 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.841 -8.077 -0.195 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.913 -9.367 0.311 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.418 -9.145 -2.624 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.052 -9.637 -1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.643 -10.989 -1.036 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.937 -11.360 -2.596 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.033 -12.315 -0.041 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.161 -11.185 -3.172 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.651 -12.128 -3.071 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.885 -13.519 0.075 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.058 -13.441 -1.243 1.00 0.00 H new ATOM 145 N GLN A 12 -4.942 -8.777 -1.723 1.00 0.00 N ATOM 146 CA GLN A 12 -6.211 -9.492 -1.652 1.00 0.00 C ATOM 147 C GLN A 12 -7.010 -9.089 -0.422 1.00 0.00 C ATOM 148 O GLN A 12 -6.921 -9.720 0.632 1.00 0.00 O ATOM 149 CB GLN A 12 -5.993 -10.996 -1.640 1.00 0.00 C ATOM 150 CG GLN A 12 -4.906 -11.469 -2.592 1.00 0.00 C ATOM 151 CD GLN A 12 -4.460 -12.890 -2.307 1.00 0.00 C ATOM 152 OE1 GLN A 12 -3.949 -13.188 -1.227 1.00 0.00 O ATOM 153 NE2 GLN A 12 -4.652 -13.776 -3.277 1.00 0.00 N ATOM 0 H GLN A 12 -4.731 -8.391 -2.643 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.777 -9.220 -2.543 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.736 -11.308 -0.628 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.929 -11.491 -1.898 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.273 -11.406 -3.617 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.048 -10.801 -2.519 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.079 -13.485 -4.156 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.372 -14.748 -3.143 1.00 0.00 H new ATOM 162 N CYS A 13 -7.796 -8.041 -0.585 1.00 0.00 N ATOM 163 CA CYS A 13 -8.651 -7.512 0.481 1.00 0.00 C ATOM 164 C CYS A 13 -8.004 -7.643 1.862 1.00 0.00 C ATOM 165 O CYS A 13 -8.601 -8.200 2.784 1.00 0.00 O ATOM 166 CB CYS A 13 -10.001 -8.233 0.471 1.00 0.00 C ATOM 167 SG CYS A 13 -10.917 -8.075 -1.096 1.00 0.00 S ATOM 0 H CYS A 13 -7.865 -7.525 -1.462 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.795 -6.449 0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.838 -9.290 0.679 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.616 -7.840 1.280 1.00 0.00 H new ATOM 172 N LYS A 14 -6.786 -7.127 2.004 1.00 0.00 N ATOM 173 CA LYS A 14 -6.082 -7.194 3.277 1.00 0.00 C ATOM 174 C LYS A 14 -5.093 -6.044 3.408 1.00 0.00 C ATOM 175 O LYS A 14 -4.112 -5.971 2.668 1.00 0.00 O ATOM 176 CB LYS A 14 -5.350 -8.531 3.410 1.00 0.00 C ATOM 177 CG LYS A 14 -4.935 -8.857 4.835 1.00 0.00 C ATOM 178 CD LYS A 14 -6.135 -9.206 5.699 1.00 0.00 C ATOM 179 CE LYS A 14 -6.334 -10.709 5.797 1.00 0.00 C ATOM 180 NZ LYS A 14 -6.844 -11.117 7.136 1.00 0.00 N ATOM 0 H LYS A 14 -6.270 -6.661 1.257 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.818 -7.111 4.077 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.994 -9.327 3.037 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.463 -8.515 2.777 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.235 -9.692 4.829 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.411 -8.004 5.266 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.999 -8.790 6.697 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.031 -8.746 5.282 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.035 -11.033 5.028 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.388 -11.214 5.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.966 -12.150 7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.164 -10.831 7.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.759 -10.656 7.314 1.00 0.00 H new ATOM 194 N LEU A 15 -5.353 -5.147 4.358 1.00 0.00 N ATOM 195 CA LEU A 15 -4.478 -4.001 4.587 1.00 0.00 C ATOM 196 C LEU A 15 -3.021 -4.444 4.634 1.00 0.00 C ATOM 197 O LEU A 15 -2.580 -5.058 5.606 1.00 0.00 O ATOM 198 CB LEU A 15 -4.854 -3.295 5.891 1.00 0.00 C ATOM 199 CG LEU A 15 -5.945 -2.232 5.761 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.188 -1.552 7.100 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.566 -1.208 4.702 1.00 0.00 C ATOM 0 H LEU A 15 -6.161 -5.192 4.979 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.605 -3.302 3.760 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -5.183 -4.045 6.610 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.960 -2.828 6.304 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.869 -2.721 5.452 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.968 -0.798 6.989 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.503 -2.294 7.833 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.268 -1.075 7.438 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.353 -0.459 4.622 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.631 -0.723 4.983 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.442 -1.707 3.741 1.00 0.00 H new ATOM 213 N LYS A 16 -2.282 -4.141 3.574 1.00 0.00 N ATOM 214 CA LYS A 16 -0.879 -4.523 3.492 1.00 0.00 C ATOM 215 C LYS A 16 -0.094 -3.968 4.681 1.00 0.00 C ATOM 216 O LYS A 16 -0.383 -2.875 5.168 1.00 0.00 O ATOM 217 CB LYS A 16 -0.267 -4.029 2.181 1.00 0.00 C ATOM 218 CG LYS A 16 -0.190 -5.100 1.104 1.00 0.00 C ATOM 219 CD LYS A 16 1.134 -5.049 0.359 1.00 0.00 C ATOM 220 CE LYS A 16 0.987 -5.542 -1.072 1.00 0.00 C ATOM 221 NZ LYS A 16 0.331 -4.528 -1.944 1.00 0.00 N ATOM 0 H LYS A 16 -2.630 -3.633 2.761 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.822 -5.611 3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.856 -3.191 1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.736 -3.650 2.378 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.315 -6.083 1.558 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.011 -4.968 0.399 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.512 -4.027 0.356 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.871 -5.659 0.881 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.970 -5.786 -1.475 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.402 -6.462 -1.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.401 -4.827 -2.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.671 -4.438 -1.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.804 -3.610 -1.825 1.00 0.00 H new ATOM 235 N PRO A 17 0.910 -4.717 5.166 1.00 0.00 N ATOM 236 CA PRO A 17 1.732 -4.292 6.304 1.00 0.00 C ATOM 237 C PRO A 17 2.637 -3.114 5.962 1.00 0.00 C ATOM 238 O PRO A 17 3.326 -3.123 4.941 1.00 0.00 O ATOM 239 CB PRO A 17 2.572 -5.532 6.621 1.00 0.00 C ATOM 240 CG PRO A 17 2.632 -6.288 5.339 1.00 0.00 C ATOM 241 CD PRO A 17 1.322 -6.035 4.646 1.00 0.00 C ATOM 0 HA PRO A 17 1.120 -3.948 7.138 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.569 -5.257 6.965 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.115 -6.128 7.411 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.469 -5.952 4.727 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.778 -7.353 5.521 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.437 -6.022 3.562 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.588 -6.806 4.879 1.00 0.00 H new ATOM 249 N ALA A 18 2.635 -2.100 6.825 1.00 0.00 N ATOM 250 CA ALA A 18 3.461 -0.914 6.618 1.00 0.00 C ATOM 251 C ALA A 18 4.904 -1.298 6.306 1.00 0.00 C ATOM 252 O ALA A 18 5.319 -2.434 6.540 1.00 0.00 O ATOM 253 CB ALA A 18 3.403 -0.012 7.842 1.00 0.00 C ATOM 0 H ALA A 18 2.070 -2.077 7.674 1.00 0.00 H new ATOM 0 HA ALA A 18 3.066 -0.369 5.761 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.023 0.869 7.675 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.373 0.298 8.017 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.772 -0.555 8.712 1.00 0.00 H new ATOM 259 N GLY A 19 5.664 -0.349 5.771 1.00 0.00 N ATOM 260 CA GLY A 19 7.050 -0.614 5.431 1.00 0.00 C ATOM 261 C GLY A 19 7.189 -1.542 4.236 1.00 0.00 C ATOM 262 O GLY A 19 8.288 -2.000 3.924 1.00 0.00 O ATOM 0 H GLY A 19 5.346 0.598 5.567 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.554 0.328 5.216 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.553 -1.056 6.291 1.00 0.00 H new ATOM 266 N THR A 20 6.073 -1.819 3.567 1.00 0.00 N ATOM 267 CA THR A 20 6.072 -2.694 2.402 1.00 0.00 C ATOM 268 C THR A 20 5.651 -1.923 1.155 1.00 0.00 C ATOM 269 O THR A 20 4.538 -1.406 1.083 1.00 0.00 O ATOM 270 CB THR A 20 5.126 -3.876 2.634 1.00 0.00 C ATOM 271 OG1 THR A 20 5.543 -4.638 3.752 1.00 0.00 O ATOM 272 CG2 THR A 20 5.027 -4.816 1.451 1.00 0.00 C ATOM 0 H THR A 20 5.156 -1.448 3.814 1.00 0.00 H new ATOM 0 HA THR A 20 7.083 -3.072 2.251 1.00 0.00 H new ATOM 0 HB THR A 20 4.146 -3.428 2.800 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.981 -4.419 4.525 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.340 -5.628 1.688 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.658 -4.270 0.583 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.012 -5.227 1.229 1.00 0.00 H new ATOM 280 N THR A 21 6.549 -1.845 0.175 1.00 0.00 N ATOM 281 CA THR A 21 6.271 -1.131 -1.070 1.00 0.00 C ATOM 282 C THR A 21 4.868 -1.445 -1.589 1.00 0.00 C ATOM 283 O THR A 21 4.649 -2.461 -2.249 1.00 0.00 O ATOM 284 CB THR A 21 7.310 -1.491 -2.129 1.00 0.00 C ATOM 285 OG1 THR A 21 7.102 -0.741 -3.313 1.00 0.00 O ATOM 286 CG2 THR A 21 7.287 -2.953 -2.500 1.00 0.00 C ATOM 0 H THR A 21 7.476 -2.268 0.219 1.00 0.00 H new ATOM 0 HA THR A 21 6.325 -0.063 -0.861 1.00 0.00 H new ATOM 0 HB THR A 21 8.277 -1.257 -1.684 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.537 0.035 -3.114 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.047 -3.148 -3.256 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.492 -3.556 -1.615 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.305 -3.212 -2.897 1.00 0.00 H new ATOM 294 N CYS A 22 3.920 -0.568 -1.277 1.00 0.00 N ATOM 295 CA CYS A 22 2.539 -0.751 -1.701 1.00 0.00 C ATOM 296 C CYS A 22 2.426 -0.789 -3.222 1.00 0.00 C ATOM 297 O CYS A 22 1.645 -1.563 -3.776 1.00 0.00 O ATOM 298 CB CYS A 22 1.658 0.365 -1.128 1.00 0.00 C ATOM 299 SG CYS A 22 1.735 1.941 -2.040 1.00 0.00 S ATOM 0 H CYS A 22 4.084 0.278 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 22 2.192 -1.710 -1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.624 0.021 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.950 0.545 -0.093 1.00 0.00 H new ATOM 304 N TRP A 23 3.204 0.053 -3.894 1.00 0.00 N ATOM 305 CA TRP A 23 3.178 0.113 -5.350 1.00 0.00 C ATOM 306 C TRP A 23 4.412 -0.544 -5.957 1.00 0.00 C ATOM 307 O TRP A 23 4.332 -1.631 -6.529 1.00 0.00 O ATOM 308 CB TRP A 23 3.069 1.566 -5.822 1.00 0.00 C ATOM 309 CG TRP A 23 2.108 1.745 -6.957 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.556 0.759 -7.718 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.589 2.980 -7.462 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.721 1.301 -8.664 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.725 2.664 -8.527 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.769 4.321 -7.116 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.044 3.640 -9.248 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.093 5.290 -7.832 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.239 4.945 -8.887 1.00 0.00 C ATOM 0 H TRP A 23 3.858 0.701 -3.455 1.00 0.00 H new ATOM 0 HA TRP A 23 2.301 -0.439 -5.689 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.755 2.191 -4.986 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.054 1.917 -6.129 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.747 -0.297 -7.595 1.00 0.00 H new ATOM 0 HE1 TRP A 23 0.186 0.775 -9.355 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.425 4.596 -6.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.614 3.377 -10.063 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.225 6.330 -7.574 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.276 5.726 -9.427 1.00 0.00 H new ATOM 328 N LYS A 24 5.549 0.127 -5.834 1.00 0.00 N ATOM 329 CA LYS A 24 6.807 -0.380 -6.373 1.00 0.00 C ATOM 330 C LYS A 24 6.819 -0.297 -7.897 1.00 0.00 C ATOM 331 O LYS A 24 7.538 -1.042 -8.562 1.00 0.00 O ATOM 332 CB LYS A 24 7.040 -1.826 -5.927 1.00 0.00 C ATOM 333 CG LYS A 24 8.474 -2.112 -5.514 1.00 0.00 C ATOM 334 CD LYS A 24 8.904 -3.511 -5.923 1.00 0.00 C ATOM 335 CE LYS A 24 10.315 -3.821 -5.450 1.00 0.00 C ATOM 336 NZ LYS A 24 10.611 -5.280 -5.503 1.00 0.00 N ATOM 0 H LYS A 24 5.628 1.029 -5.363 1.00 0.00 H new ATOM 0 HA LYS A 24 7.613 0.243 -5.985 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.378 -2.050 -5.090 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.764 -2.497 -6.740 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.138 -1.378 -5.971 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.571 -2.002 -4.434 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.211 -4.242 -5.507 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.854 -3.606 -7.008 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.032 -3.282 -6.070 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.443 -3.462 -4.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.582 -5.449 -5.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.943 -5.792 -4.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.514 -5.619 -6.482 1.00 0.00 H new ATOM 350 N THR A 25 6.022 0.617 -8.445 1.00 0.00 N ATOM 351 CA THR A 25 5.949 0.795 -9.890 1.00 0.00 C ATOM 352 C THR A 25 7.305 1.222 -10.444 1.00 0.00 C ATOM 353 O THR A 25 8.076 1.904 -9.769 1.00 0.00 O ATOM 354 CB THR A 25 4.878 1.829 -10.246 1.00 0.00 C ATOM 355 OG1 THR A 25 3.603 1.402 -9.801 1.00 0.00 O ATOM 356 CG2 THR A 25 4.774 2.104 -11.731 1.00 0.00 C ATOM 0 H THR A 25 5.420 1.243 -7.911 1.00 0.00 H new ATOM 0 HA THR A 25 5.675 -0.158 -10.342 1.00 0.00 H new ATOM 0 HB THR A 25 5.188 2.746 -9.745 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.500 1.614 -8.850 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.996 2.846 -11.910 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.728 2.483 -12.099 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.524 1.182 -12.255 1.00 0.00 H new ATOM 364 N SER A 26 7.593 0.810 -11.675 1.00 0.00 N ATOM 365 CA SER A 26 8.860 1.142 -12.322 1.00 0.00 C ATOM 366 C SER A 26 9.195 2.624 -12.174 1.00 0.00 C ATOM 367 O SER A 26 10.365 3.006 -12.165 1.00 0.00 O ATOM 368 CB SER A 26 8.809 0.768 -13.805 1.00 0.00 C ATOM 369 OG SER A 26 10.017 1.113 -14.460 1.00 0.00 O ATOM 0 H SER A 26 6.965 0.244 -12.246 1.00 0.00 H new ATOM 0 HA SER A 26 9.644 0.568 -11.828 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.629 -0.302 -13.907 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.973 1.279 -14.284 1.00 0.00 H new ATOM 0 HG SER A 26 9.959 0.862 -15.406 1.00 0.00 H new ATOM 375 N VAL A 27 8.164 3.456 -12.064 1.00 0.00 N ATOM 376 CA VAL A 27 8.359 4.895 -11.924 1.00 0.00 C ATOM 377 C VAL A 27 7.782 5.419 -10.611 1.00 0.00 C ATOM 378 O VAL A 27 8.244 6.430 -10.082 1.00 0.00 O ATOM 379 CB VAL A 27 7.710 5.664 -13.092 1.00 0.00 C ATOM 380 CG1 VAL A 27 6.204 5.443 -13.108 1.00 0.00 C ATOM 381 CG2 VAL A 27 8.036 7.148 -13.002 1.00 0.00 C ATOM 0 H VAL A 27 7.188 3.160 -12.069 1.00 0.00 H new ATOM 0 HA VAL A 27 9.436 5.062 -11.931 1.00 0.00 H new ATOM 0 HB VAL A 27 8.120 5.280 -14.026 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.764 5.994 -13.939 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.993 4.380 -13.225 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.774 5.797 -12.171 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.569 7.674 -13.835 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.656 7.548 -12.062 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.116 7.286 -13.045 1.00 0.00 H new ATOM 391 N SER A 28 6.763 4.739 -10.095 1.00 0.00 N ATOM 392 CA SER A 28 6.123 5.159 -8.854 1.00 0.00 C ATOM 393 C SER A 28 6.248 4.099 -7.764 1.00 0.00 C ATOM 394 O SER A 28 5.402 3.214 -7.644 1.00 0.00 O ATOM 395 CB SER A 28 4.646 5.472 -9.105 1.00 0.00 C ATOM 396 OG SER A 28 4.149 4.738 -10.210 1.00 0.00 O ATOM 0 H SER A 28 6.365 3.899 -10.515 1.00 0.00 H new ATOM 0 HA SER A 28 6.635 6.057 -8.507 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.064 5.233 -8.215 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.524 6.539 -9.289 1.00 0.00 H new ATOM 0 HG SER A 28 3.203 4.955 -10.348 1.00 0.00 H new ATOM 402 N SER A 29 7.296 4.211 -6.955 1.00 0.00 N ATOM 403 CA SER A 29 7.516 3.277 -5.857 1.00 0.00 C ATOM 404 C SER A 29 7.065 3.909 -4.545 1.00 0.00 C ATOM 405 O SER A 29 7.521 4.992 -4.182 1.00 0.00 O ATOM 406 CB SER A 29 8.991 2.881 -5.775 1.00 0.00 C ATOM 407 OG SER A 29 9.628 3.020 -7.033 1.00 0.00 O ATOM 0 H SER A 29 8.006 4.939 -7.039 1.00 0.00 H new ATOM 0 HA SER A 29 6.930 2.376 -6.039 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.497 3.503 -5.037 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.075 1.849 -5.433 1.00 0.00 H new ATOM 0 HG SER A 29 10.570 2.762 -6.953 1.00 0.00 H new ATOM 413 N HIS A 30 6.153 3.241 -3.849 1.00 0.00 N ATOM 414 CA HIS A 30 5.628 3.760 -2.591 1.00 0.00 C ATOM 415 C HIS A 30 5.526 2.656 -1.545 1.00 0.00 C ATOM 416 O HIS A 30 5.263 1.501 -1.876 1.00 0.00 O ATOM 417 CB HIS A 30 4.256 4.396 -2.827 1.00 0.00 C ATOM 418 CG HIS A 30 4.236 5.352 -3.981 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.864 6.675 -3.866 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.549 5.166 -5.284 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.949 7.259 -5.050 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.363 6.364 -5.926 1.00 0.00 N ATOM 0 H HIS A 30 5.763 2.342 -4.132 1.00 0.00 H new ATOM 0 HA HIS A 30 6.316 4.517 -2.214 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.524 3.608 -3.004 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.947 4.921 -1.924 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.569 7.132 -3.003 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.884 4.244 -5.736 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.719 8.292 -5.263 1.00 0.00 H new ATOM 431 N TYR A 31 5.741 3.019 -0.284 1.00 0.00 N ATOM 432 CA TYR A 31 5.680 2.057 0.812 1.00 0.00 C ATOM 433 C TYR A 31 4.335 2.116 1.529 1.00 0.00 C ATOM 434 O TYR A 31 3.809 3.196 1.797 1.00 0.00 O ATOM 435 CB TYR A 31 6.815 2.317 1.806 1.00 0.00 C ATOM 436 CG TYR A 31 7.994 1.382 1.644 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.374 0.919 0.389 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.728 0.963 2.747 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.450 0.065 0.239 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.806 0.110 2.604 1.00 0.00 C ATOM 441 CZ TYR A 31 10.163 -0.336 1.349 1.00 0.00 C ATOM 442 OH TYR A 31 11.235 -1.185 1.204 1.00 0.00 O ATOM 0 H TYR A 31 5.959 3.973 0.004 1.00 0.00 H new ATOM 0 HA TYR A 31 5.793 1.059 0.388 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.159 3.345 1.690 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.426 2.224 2.820 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.819 1.232 -0.483 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.452 1.309 3.732 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.731 -0.287 -0.743 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.366 -0.206 3.472 1.00 0.00 H new ATOM 0 HH TYR A 31 11.628 -1.369 2.083 1.00 0.00 H new ATOM 452 N CYS A 32 3.786 0.945 1.842 1.00 0.00 N ATOM 453 CA CYS A 32 2.506 0.860 2.533 1.00 0.00 C ATOM 454 C CYS A 32 2.588 1.525 3.901 1.00 0.00 C ATOM 455 O CYS A 32 3.605 1.434 4.588 1.00 0.00 O ATOM 456 CB CYS A 32 2.083 -0.602 2.696 1.00 0.00 C ATOM 457 SG CYS A 32 0.808 -1.144 1.514 1.00 0.00 S ATOM 0 H CYS A 32 4.209 0.042 1.627 1.00 0.00 H new ATOM 0 HA CYS A 32 1.762 1.382 1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.961 -1.238 2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.710 -0.750 3.709 1.00 0.00 H new ATOM 462 N THR A 33 1.506 2.184 4.295 1.00 0.00 N ATOM 463 CA THR A 33 1.451 2.851 5.588 1.00 0.00 C ATOM 464 C THR A 33 0.826 1.935 6.637 1.00 0.00 C ATOM 465 O THR A 33 0.513 2.371 7.745 1.00 0.00 O ATOM 466 CB THR A 33 0.651 4.149 5.482 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.736 3.877 5.381 1.00 0.00 O ATOM 468 CG2 THR A 33 1.040 4.996 4.290 1.00 0.00 C ATOM 0 H THR A 33 0.656 2.271 3.738 1.00 0.00 H new ATOM 0 HA THR A 33 2.469 3.089 5.895 1.00 0.00 H new ATOM 0 HB THR A 33 0.880 4.704 6.392 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.231 4.720 5.316 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.434 5.902 4.274 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.094 5.265 4.363 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.873 4.432 3.373 1.00 0.00 H new ATOM 476 N GLY A 34 0.648 0.662 6.279 1.00 0.00 N ATOM 477 CA GLY A 34 0.061 -0.300 7.198 1.00 0.00 C ATOM 478 C GLY A 34 -1.161 0.240 7.918 1.00 0.00 C ATOM 479 O GLY A 34 -1.206 0.254 9.148 1.00 0.00 O ATOM 0 H GLY A 34 0.901 0.281 5.367 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.216 -1.199 6.647 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.809 -0.595 7.934 1.00 0.00 H new ATOM 483 N ARG A 35 -2.153 0.688 7.154 1.00 0.00 N ATOM 484 CA ARG A 35 -3.374 1.231 7.740 1.00 0.00 C ATOM 485 C ARG A 35 -4.462 1.428 6.689 1.00 0.00 C ATOM 486 O ARG A 35 -5.637 1.164 6.945 1.00 0.00 O ATOM 487 CB ARG A 35 -3.079 2.560 8.438 1.00 0.00 C ATOM 488 CG ARG A 35 -4.257 3.108 9.226 1.00 0.00 C ATOM 489 CD ARG A 35 -4.292 4.627 9.190 1.00 0.00 C ATOM 490 NE ARG A 35 -5.658 5.142 9.127 1.00 0.00 N ATOM 491 CZ ARG A 35 -6.529 5.058 10.130 1.00 0.00 C ATOM 492 NH1 ARG A 35 -6.181 4.482 11.274 1.00 0.00 N ATOM 493 NH2 ARG A 35 -7.752 5.553 9.989 1.00 0.00 N ATOM 0 H ARG A 35 -2.136 0.686 6.134 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.739 0.510 8.471 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.232 2.427 9.112 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.779 3.295 7.691 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.186 2.712 8.816 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.194 2.769 10.260 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.796 5.022 10.077 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.730 4.982 8.326 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.962 5.592 8.264 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.242 4.101 11.388 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.853 4.421 12.039 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.024 5.998 9.112 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.420 5.489 10.757 1.00 0.00 H new ATOM 507 N SER A 36 -4.070 1.899 5.511 1.00 0.00 N ATOM 508 CA SER A 36 -5.024 2.136 4.432 1.00 0.00 C ATOM 509 C SER A 36 -4.515 1.576 3.108 1.00 0.00 C ATOM 510 O SER A 36 -3.325 1.303 2.953 1.00 0.00 O ATOM 511 CB SER A 36 -5.302 3.633 4.291 1.00 0.00 C ATOM 512 OG SER A 36 -6.402 4.027 5.093 1.00 0.00 O ATOM 0 H SER A 36 -3.103 2.124 5.278 1.00 0.00 H new ATOM 0 HA SER A 36 -5.950 1.620 4.686 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.416 4.199 4.580 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.506 3.871 3.247 1.00 0.00 H new ATOM 0 HG SER A 36 -6.557 4.989 4.986 1.00 0.00 H new ATOM 518 N CYS A 37 -5.428 1.410 2.155 1.00 0.00 N ATOM 519 CA CYS A 37 -5.077 0.886 0.840 1.00 0.00 C ATOM 520 C CYS A 37 -4.533 1.989 -0.065 1.00 0.00 C ATOM 521 O CYS A 37 -3.863 1.711 -1.060 1.00 0.00 O ATOM 522 CB CYS A 37 -6.293 0.229 0.186 1.00 0.00 C ATOM 523 SG CYS A 37 -6.653 -1.448 0.801 1.00 0.00 S ATOM 0 H CYS A 37 -6.417 1.631 2.270 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.297 0.137 0.976 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.166 0.860 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.132 0.183 -0.891 1.00 0.00 H new ATOM 528 N GLU A 38 -4.821 3.240 0.283 1.00 0.00 N ATOM 529 CA GLU A 38 -4.355 4.377 -0.503 1.00 0.00 C ATOM 530 C GLU A 38 -2.834 4.477 -0.460 1.00 0.00 C ATOM 531 O GLU A 38 -2.220 4.294 0.591 1.00 0.00 O ATOM 532 CB GLU A 38 -4.978 5.674 0.016 1.00 0.00 C ATOM 533 CG GLU A 38 -6.484 5.746 -0.180 1.00 0.00 C ATOM 534 CD GLU A 38 -6.996 7.172 -0.238 1.00 0.00 C ATOM 535 OE1 GLU A 38 -6.903 7.879 0.787 1.00 0.00 O ATOM 536 OE2 GLU A 38 -7.489 7.582 -1.310 1.00 0.00 O ATOM 0 H GLU A 38 -5.374 3.491 1.103 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.664 4.224 -1.537 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.753 5.776 1.078 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.513 6.519 -0.491 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.752 5.230 -1.102 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.979 5.219 0.636 1.00 0.00 H new ATOM 543 N CYS A 39 -2.230 4.766 -1.609 1.00 0.00 N ATOM 544 CA CYS A 39 -0.779 4.887 -1.699 1.00 0.00 C ATOM 545 C CYS A 39 -0.360 6.348 -1.857 1.00 0.00 C ATOM 546 O CYS A 39 -0.881 7.059 -2.717 1.00 0.00 O ATOM 547 CB CYS A 39 -0.251 4.068 -2.878 1.00 0.00 C ATOM 548 SG CYS A 39 -0.194 2.275 -2.570 1.00 0.00 S ATOM 0 H CYS A 39 -2.722 4.920 -2.489 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.351 4.502 -0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.880 4.257 -3.748 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.752 4.415 -3.128 1.00 0.00 H new ATOM 553 N PRO A 40 0.593 6.819 -1.031 1.00 0.00 N ATOM 554 CA PRO A 40 1.075 8.202 -1.096 1.00 0.00 C ATOM 555 C PRO A 40 1.564 8.574 -2.491 1.00 0.00 C ATOM 556 O PRO A 40 1.555 7.747 -3.403 1.00 0.00 O ATOM 557 CB PRO A 40 2.238 8.227 -0.099 1.00 0.00 C ATOM 558 CG PRO A 40 1.962 7.103 0.838 1.00 0.00 C ATOM 559 CD PRO A 40 1.275 6.045 0.023 1.00 0.00 C ATOM 0 HA PRO A 40 0.287 8.919 -0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.195 8.095 -0.604 1.00 0.00 H new ATOM 0 HB3 PRO A 40 2.286 9.179 0.429 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.886 6.722 1.273 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.331 7.430 1.665 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.987 5.335 -0.397 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.568 5.471 0.622 1.00 0.00 H new ATOM 567 N SER A 41 1.991 9.821 -2.650 1.00 0.00 N ATOM 568 CA SER A 41 2.485 10.301 -3.935 1.00 0.00 C ATOM 569 C SER A 41 3.994 10.518 -3.891 1.00 0.00 C ATOM 570 O SER A 41 4.526 11.389 -4.579 1.00 0.00 O ATOM 571 CB SER A 41 1.781 11.603 -4.322 1.00 0.00 C ATOM 572 OG SER A 41 2.329 12.145 -5.512 1.00 0.00 O ATOM 0 H SER A 41 2.005 10.518 -1.905 1.00 0.00 H new ATOM 0 HA SER A 41 2.267 9.542 -4.686 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.716 11.417 -4.460 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.876 12.326 -3.512 1.00 0.00 H new ATOM 0 HG SER A 41 3.297 11.994 -5.525 1.00 0.00 H new ATOM 578 N TYR A 42 4.678 9.718 -3.079 1.00 0.00 N ATOM 579 CA TYR A 42 6.126 9.821 -2.947 1.00 0.00 C ATOM 580 C TYR A 42 6.710 8.538 -2.358 1.00 0.00 C ATOM 581 O TYR A 42 6.071 7.875 -1.541 1.00 0.00 O ATOM 582 CB TYR A 42 6.497 11.019 -2.069 1.00 0.00 C ATOM 583 CG TYR A 42 6.113 10.852 -0.616 1.00 0.00 C ATOM 584 CD1 TYR A 42 4.923 11.375 -0.126 1.00 0.00 C ATOM 585 CD2 TYR A 42 6.942 10.170 0.266 1.00 0.00 C ATOM 586 CE1 TYR A 42 4.570 11.224 1.202 1.00 0.00 C ATOM 587 CE2 TYR A 42 6.596 10.014 1.595 1.00 0.00 C ATOM 588 CZ TYR A 42 5.409 10.543 2.057 1.00 0.00 C ATOM 589 OH TYR A 42 5.061 10.390 3.380 1.00 0.00 O ATOM 0 H TYR A 42 4.252 8.992 -2.503 1.00 0.00 H new ATOM 0 HA TYR A 42 6.548 9.967 -3.941 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.572 11.186 -2.134 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.011 11.911 -2.464 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.263 11.908 -0.794 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.872 9.755 -0.093 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.642 11.638 1.567 1.00 0.00 H new ATOM 0 HE2 TYR A 42 7.251 9.481 2.268 1.00 0.00 H new ATOM 0 HH TYR A 42 5.760 9.885 3.846 1.00 0.00 H new ATOM 599 N PRO A 43 7.936 8.170 -2.768 1.00 0.00 N ATOM 600 CA PRO A 43 8.602 6.960 -2.277 1.00 0.00 C ATOM 601 C PRO A 43 9.150 7.131 -0.864 1.00 0.00 C ATOM 602 O PRO A 43 9.487 8.239 -0.448 1.00 0.00 O ATOM 603 CB PRO A 43 9.742 6.766 -3.274 1.00 0.00 C ATOM 604 CG PRO A 43 10.070 8.143 -3.736 1.00 0.00 C ATOM 605 CD PRO A 43 8.769 8.902 -3.742 1.00 0.00 C ATOM 0 HA PRO A 43 7.920 6.112 -2.213 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.603 6.289 -2.805 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.438 6.130 -4.105 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.794 8.615 -3.071 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.515 8.125 -4.731 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.910 9.942 -3.447 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.314 8.910 -4.733 1.00 0.00 H new ATOM 613 N GLY A 44 9.236 6.026 -0.132 1.00 0.00 N ATOM 614 CA GLY A 44 9.744 6.074 1.227 1.00 0.00 C ATOM 615 C GLY A 44 11.237 6.330 1.279 1.00 0.00 C ATOM 616 O GLY A 44 11.890 6.441 0.241 1.00 0.00 O ATOM 0 H GLY A 44 8.963 5.098 -0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.225 6.858 1.778 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.522 5.132 1.728 1.00 0.00 H new ATOM 620 N ASN A 45 11.777 6.427 2.493 1.00 0.00 N ATOM 621 CA ASN A 45 13.205 6.673 2.693 1.00 0.00 C ATOM 622 C ASN A 45 13.721 7.760 1.752 1.00 0.00 C ATOM 623 O ASN A 45 14.861 7.705 1.291 1.00 0.00 O ATOM 624 CB ASN A 45 14.002 5.381 2.491 1.00 0.00 C ATOM 625 CG ASN A 45 13.928 4.866 1.067 1.00 0.00 C ATOM 626 OD1 ASN A 45 12.951 4.228 0.676 1.00 0.00 O ATOM 627 ND2 ASN A 45 14.965 5.140 0.284 1.00 0.00 N ATOM 0 H ASN A 45 11.244 6.338 3.358 1.00 0.00 H new ATOM 0 HA ASN A 45 13.342 7.021 3.717 1.00 0.00 H new ATOM 0 HB2 ASN A 45 15.045 5.557 2.756 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.625 4.616 3.170 1.00 0.00 H new ATOM 0 HD21 ASN A 45 14.972 4.818 -0.684 1.00 0.00 H new ATOM 0 HD22 ASN A 45 15.754 5.672 0.650 1.00 0.00 H new ATOM 634 N GLY A 46 12.874 8.745 1.472 1.00 0.00 N ATOM 635 CA GLY A 46 13.262 9.828 0.589 1.00 0.00 C ATOM 636 C GLY A 46 12.175 10.183 -0.407 1.00 0.00 C ATOM 637 O GLY A 46 12.467 10.206 -1.621 1.00 0.00 O ATOM 638 OXT GLY A 46 11.032 10.436 0.027 1.00 0.00 O ATOM 0 H GLY A 46 11.926 8.812 1.841 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.506 10.708 1.184 1.00 0.00 H new ATOM 0 HA3 GLY A 46 14.167 9.547 0.050 1.00 0.00 H new TER 642 GLY A 46