USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 277 hydrogens (38 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 NoAdj-H: A 20 4PH H2 : A 20 4PH N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 4PH H2 : A 27 4PH N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 4PH H2 : A 34 4PH N : A 33 ASP C :(H bumps) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0238 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -173:sc=-0.00447 (180deg=-0.0653) USER MOD Single : A 11 ASN : amide:sc= -1.54 X(o=-1.5,f=-1.4) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00797 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= -0.0369 (180deg=-0.196) USER MOD Single : A 21 GLN : amide:sc= -0.349 K(o=-0.35,f=-1.5) USER MOD Single : A 26 LYS NZ :NH3+ 171:sc=-0.000679 (180deg=-0.0717) USER MOD Single : A 28 GLN : amide:sc=-0.00438 K(o=-0.0044,f=-0.96) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 13.133 -2.571 5.803 1.00 1.48 C HETATM 2 O ACE A 0 12.512 -2.132 6.772 1.00 1.69 O HETATM 3 CH3 ACE A 0 13.928 -1.653 4.919 1.00 1.47 C HETATM 0 H1 ACE A 0 14.975 -1.955 4.929 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.545 -1.707 3.900 1.00 1.47 H new HETATM 0 H3 ACE A 0 13.842 -0.630 5.285 1.00 1.47 H new ATOM 7 N PRO A 1 13.116 -3.870 5.477 1.00 1.47 N ATOM 8 CA PRO A 1 12.367 -4.388 4.328 1.00 1.26 C ATOM 9 C PRO A 1 10.880 -4.064 4.439 1.00 1.14 C ATOM 10 O PRO A 1 10.203 -4.536 5.354 1.00 1.30 O ATOM 11 CB PRO A 1 12.595 -5.903 4.401 1.00 1.51 C ATOM 12 CG PRO A 1 13.824 -6.077 5.220 1.00 1.89 C ATOM 13 CD PRO A 1 13.841 -4.929 6.192 1.00 1.79 C ATOM 0 HA PRO A 1 12.695 -3.948 3.386 1.00 1.26 H new ATOM 0 HB2 PRO A 1 11.743 -6.407 4.858 1.00 1.51 H new ATOM 0 HB3 PRO A 1 12.722 -6.330 3.406 1.00 1.51 H new ATOM 0 HG2 PRO A 1 13.811 -7.032 5.745 1.00 1.89 H new ATOM 0 HG3 PRO A 1 14.715 -6.070 4.592 1.00 1.89 H new ATOM 0 HD2 PRO A 1 13.351 -5.189 7.130 1.00 1.79 H new ATOM 0 HD3 PRO A 1 14.858 -4.625 6.437 1.00 1.79 H new ATOM 21 N PRO A 2 10.356 -3.239 3.522 1.00 0.93 N ATOM 22 CA PRO A 2 8.954 -2.828 3.557 1.00 0.86 C ATOM 23 C PRO A 2 8.012 -3.960 3.155 1.00 0.85 C ATOM 24 O PRO A 2 8.273 -4.687 2.191 1.00 0.90 O ATOM 25 CB PRO A 2 8.889 -1.687 2.539 1.00 0.75 C ATOM 26 CG PRO A 2 10.018 -1.928 1.600 1.00 0.85 C ATOM 27 CD PRO A 2 11.087 -2.645 2.384 1.00 0.86 C ATOM 0 HA PRO A 2 8.639 -2.536 4.559 1.00 0.86 H new ATOM 0 HB2 PRO A 2 7.934 -1.684 2.013 1.00 0.75 H new ATOM 0 HB3 PRO A 2 8.986 -0.718 3.029 1.00 0.75 H new ATOM 0 HG2 PRO A 2 9.693 -2.528 0.750 1.00 0.85 H new ATOM 0 HG3 PRO A 2 10.396 -0.987 1.200 1.00 0.85 H new ATOM 0 HD2 PRO A 2 11.579 -3.409 1.782 1.00 0.86 H new ATOM 0 HD3 PRO A 2 11.863 -1.958 2.722 1.00 0.86 H new ATOM 35 N THR A 3 6.927 -4.113 3.898 1.00 0.97 N ATOM 36 CA THR A 3 5.935 -5.127 3.604 1.00 1.05 C ATOM 37 C THR A 3 4.809 -4.547 2.757 1.00 0.79 C ATOM 38 O THR A 3 4.246 -3.499 3.085 1.00 0.75 O ATOM 39 CB THR A 3 5.363 -5.733 4.901 1.00 1.39 C ATOM 40 OG1 THR A 3 5.151 -4.699 5.875 1.00 1.47 O ATOM 41 CG2 THR A 3 6.297 -6.794 5.465 1.00 1.71 C ATOM 0 H THR A 3 6.713 -3.541 4.715 1.00 0.97 H new ATOM 0 HA THR A 3 6.426 -5.920 3.040 1.00 1.05 H new ATOM 0 HB THR A 3 4.410 -6.206 4.665 1.00 1.39 H new ATOM 0 HG1 THR A 3 4.786 -5.092 6.695 1.00 1.47 H new ATOM 0 HG21 THR A 3 5.870 -7.205 6.380 1.00 1.71 H new ATOM 0 HG22 THR A 3 6.425 -7.592 4.733 1.00 1.71 H new ATOM 0 HG23 THR A 3 7.266 -6.346 5.686 1.00 1.71 H new ATOM 49 N LYS A 4 4.508 -5.215 1.654 1.00 0.76 N ATOM 50 CA LYS A 4 3.460 -4.764 0.748 1.00 0.63 C ATOM 51 C LYS A 4 2.083 -5.052 1.337 1.00 0.57 C ATOM 52 O LYS A 4 1.896 -6.032 2.063 1.00 0.69 O ATOM 53 CB LYS A 4 3.596 -5.444 -0.623 1.00 0.83 C ATOM 54 CG LYS A 4 3.221 -6.915 -0.621 1.00 1.02 C ATOM 55 CD LYS A 4 3.426 -7.549 -1.986 1.00 1.29 C ATOM 56 CE LYS A 4 3.064 -9.025 -1.972 1.00 1.72 C ATOM 57 NZ LYS A 4 3.366 -9.678 -3.270 1.00 1.84 N ATOM 0 H LYS A 4 4.975 -6.074 1.363 1.00 0.76 H new ATOM 0 HA LYS A 4 3.569 -3.688 0.616 1.00 0.63 H new ATOM 0 HB2 LYS A 4 2.966 -4.920 -1.342 1.00 0.83 H new ATOM 0 HB3 LYS A 4 4.625 -5.342 -0.967 1.00 0.83 H new ATOM 0 HG2 LYS A 4 3.822 -7.443 0.119 1.00 1.02 H new ATOM 0 HG3 LYS A 4 2.179 -7.024 -0.322 1.00 1.02 H new ATOM 0 HD2 LYS A 4 2.816 -7.030 -2.725 1.00 1.29 H new ATOM 0 HD3 LYS A 4 4.466 -7.431 -2.291 1.00 1.29 H new ATOM 0 HE2 LYS A 4 3.614 -9.527 -1.176 1.00 1.72 H new ATOM 0 HE3 LYS A 4 2.003 -9.137 -1.747 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 3.106 -10.684 -3.222 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 2.822 -9.216 -4.026 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 4.382 -9.593 -3.473 1.00 1.84 H new ATOM 71 N PRO A 5 1.108 -4.186 1.047 1.00 0.52 N ATOM 72 CA PRO A 5 -0.273 -4.392 1.467 1.00 0.58 C ATOM 73 C PRO A 5 -1.025 -5.308 0.505 1.00 0.52 C ATOM 74 O PRO A 5 -0.629 -5.471 -0.654 1.00 0.52 O ATOM 75 CB PRO A 5 -0.837 -2.979 1.434 1.00 0.70 C ATOM 76 CG PRO A 5 -0.102 -2.305 0.328 1.00 0.71 C ATOM 77 CD PRO A 5 1.275 -2.920 0.301 1.00 0.62 C ATOM 0 HA PRO A 5 -0.360 -4.878 2.439 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.911 -2.986 1.249 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.680 -2.467 2.384 1.00 0.70 H new ATOM 0 HG2 PRO A 5 -0.612 -2.451 -0.624 1.00 0.71 H new ATOM 0 HG3 PRO A 5 -0.045 -1.230 0.497 1.00 0.71 H new ATOM 0 HD2 PRO A 5 1.614 -3.098 -0.719 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.013 -2.271 0.773 1.00 0.62 H new ATOM 85 N THR A 6 -2.097 -5.913 0.987 1.00 0.61 N ATOM 86 CA THR A 6 -2.879 -6.825 0.173 1.00 0.65 C ATOM 87 C THR A 6 -3.940 -6.063 -0.619 1.00 0.49 C ATOM 88 O THR A 6 -4.495 -5.067 -0.144 1.00 0.44 O ATOM 89 CB THR A 6 -3.543 -7.929 1.031 1.00 0.88 C ATOM 90 OG1 THR A 6 -4.116 -8.939 0.191 1.00 1.00 O ATOM 91 CG2 THR A 6 -4.623 -7.355 1.931 1.00 0.96 C ATOM 0 H THR A 6 -2.445 -5.789 1.938 1.00 0.61 H new ATOM 0 HA THR A 6 -2.196 -7.309 -0.525 1.00 0.65 H new ATOM 0 HB THR A 6 -2.766 -8.370 1.655 1.00 0.88 H new ATOM 0 HG1 THR A 6 -4.531 -9.631 0.748 1.00 1.00 H new ATOM 0 HG21 THR A 6 -5.069 -8.156 2.520 1.00 0.96 H new ATOM 0 HG22 THR A 6 -4.184 -6.614 2.599 1.00 0.96 H new ATOM 0 HG23 THR A 6 -5.392 -6.882 1.320 1.00 0.96 H new ATOM 99 N LYS A 7 -4.193 -6.529 -1.835 1.00 0.49 N ATOM 100 CA LYS A 7 -5.181 -5.919 -2.716 1.00 0.41 C ATOM 101 C LYS A 7 -6.572 -5.980 -2.088 1.00 0.34 C ATOM 102 O LYS A 7 -7.098 -7.067 -1.841 1.00 0.44 O ATOM 103 CB LYS A 7 -5.206 -6.645 -4.067 1.00 0.55 C ATOM 104 CG LYS A 7 -3.850 -6.733 -4.762 1.00 0.75 C ATOM 105 CD LYS A 7 -3.317 -5.368 -5.181 1.00 0.94 C ATOM 106 CE LYS A 7 -4.243 -4.658 -6.162 1.00 1.39 C ATOM 107 NZ LYS A 7 -4.402 -5.408 -7.437 1.00 1.88 N ATOM 0 H LYS A 7 -3.721 -7.338 -2.238 1.00 0.49 H new ATOM 0 HA LYS A 7 -4.902 -4.876 -2.867 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.589 -7.654 -3.916 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -5.906 -6.134 -4.727 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.133 -7.209 -4.093 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -3.937 -7.371 -5.642 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -3.184 -4.746 -4.296 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -2.334 -5.489 -5.636 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -5.221 -4.521 -5.700 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -3.849 -3.664 -6.375 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -4.942 -4.832 -8.114 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -3.465 -5.621 -7.834 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -4.911 -6.297 -7.256 1.00 1.88 H new ATOM 121 N PRO A 8 -7.180 -4.821 -1.799 1.00 0.32 N ATOM 122 CA PRO A 8 -8.539 -4.760 -1.264 1.00 0.36 C ATOM 123 C PRO A 8 -9.569 -5.240 -2.274 1.00 0.31 C ATOM 124 O PRO A 8 -9.766 -4.614 -3.317 1.00 0.35 O ATOM 125 CB PRO A 8 -8.755 -3.271 -0.959 1.00 0.51 C ATOM 126 CG PRO A 8 -7.403 -2.648 -1.000 1.00 0.57 C ATOM 127 CD PRO A 8 -6.593 -3.481 -1.954 1.00 0.44 C ATOM 0 HA PRO A 8 -8.656 -5.403 -0.391 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.419 -2.814 -1.693 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.219 -3.135 0.018 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.460 -1.613 -1.337 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -6.948 -2.636 -0.009 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -6.677 -3.119 -2.979 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.533 -3.472 -1.699 1.00 0.44 H new ATOM 135 N GLY A 9 -10.198 -6.363 -1.977 1.00 0.32 N ATOM 136 CA GLY A 9 -11.255 -6.868 -2.826 1.00 0.36 C ATOM 137 C GLY A 9 -12.618 -6.550 -2.255 1.00 0.34 C ATOM 138 O GLY A 9 -13.365 -5.744 -2.808 1.00 0.36 O ATOM 0 H GLY A 9 -9.995 -6.938 -1.159 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.165 -6.432 -3.821 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.149 -7.947 -2.940 1.00 0.36 H new ATOM 142 N ASP A 10 -12.921 -7.164 -1.122 1.00 0.45 N ATOM 143 CA ASP A 10 -14.196 -6.948 -0.446 1.00 0.55 C ATOM 144 C ASP A 10 -14.146 -5.678 0.401 1.00 0.51 C ATOM 145 O ASP A 10 -15.123 -4.941 0.498 1.00 0.57 O ATOM 146 CB ASP A 10 -14.546 -8.158 0.425 1.00 0.77 C ATOM 147 CG ASP A 10 -15.803 -7.950 1.248 1.00 1.58 C ATOM 148 OD1 ASP A 10 -16.912 -8.184 0.715 1.00 2.10 O ATOM 149 OD2 ASP A 10 -15.691 -7.570 2.432 1.00 2.27 O ATOM 0 H ASP A 10 -12.300 -7.819 -0.647 1.00 0.45 H new ATOM 0 HA ASP A 10 -14.972 -6.826 -1.202 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -14.676 -9.033 -0.212 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -13.712 -8.372 1.093 1.00 0.77 H new ATOM 154 N ASN A 11 -12.985 -5.416 0.982 1.00 0.46 N ATOM 155 CA ASN A 11 -12.785 -4.245 1.837 1.00 0.48 C ATOM 156 C ASN A 11 -12.427 -3.010 1.005 1.00 0.35 C ATOM 157 O ASN A 11 -12.027 -1.981 1.543 1.00 0.41 O ATOM 158 CB ASN A 11 -11.693 -4.523 2.878 1.00 0.61 C ATOM 159 CG ASN A 11 -10.318 -4.711 2.261 1.00 0.59 C ATOM 160 OD1 ASN A 11 -9.969 -5.806 1.815 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.519 -3.654 2.252 1.00 0.94 N ATOM 0 H ASN A 11 -12.157 -6.002 0.878 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.722 -4.043 2.357 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.657 -3.696 3.588 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -11.957 -5.417 3.443 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.578 -3.729 1.866 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -9.845 -2.765 2.631 1.00 0.94 H new ATOM 168 N ALA A 12 -12.576 -3.131 -0.311 1.00 0.24 N ATOM 169 CA ALA A 12 -12.185 -2.087 -1.260 1.00 0.22 C ATOM 170 C ALA A 12 -13.151 -0.900 -1.280 1.00 0.26 C ATOM 171 O ALA A 12 -13.257 -0.201 -2.290 1.00 0.34 O ATOM 172 CB ALA A 12 -12.078 -2.681 -2.649 1.00 0.27 C ATOM 0 H ALA A 12 -12.973 -3.960 -0.754 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.220 -1.702 -0.931 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.787 -1.904 -3.356 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.328 -3.472 -2.650 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -13.042 -3.096 -2.943 1.00 0.27 H new ATOM 178 N THR A 13 -13.842 -0.676 -0.175 1.00 0.29 N ATOM 179 CA THR A 13 -14.778 0.431 -0.066 1.00 0.36 C ATOM 180 C THR A 13 -14.063 1.767 -0.299 1.00 0.31 C ATOM 181 O THR A 13 -12.993 1.996 0.259 1.00 0.27 O ATOM 182 CB THR A 13 -15.465 0.420 1.311 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.493 0.189 2.340 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.535 -0.660 1.367 1.00 0.56 C ATOM 0 H THR A 13 -13.772 -1.250 0.665 1.00 0.29 H new ATOM 0 HA THR A 13 -15.542 0.313 -0.835 1.00 0.36 H new ATOM 0 HB THR A 13 -15.937 1.390 1.469 1.00 0.44 H new ATOM 0 HG1 THR A 13 -14.936 0.185 3.214 1.00 0.45 H new ATOM 0 HG21 THR A 13 -17.009 -0.652 2.348 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.285 -0.469 0.600 1.00 0.56 H new ATOM 0 HG23 THR A 13 -16.078 -1.634 1.193 1.00 0.56 H new ATOM 192 N PRO A 14 -14.664 2.647 -1.127 1.00 0.37 N ATOM 193 CA PRO A 14 -14.047 3.884 -1.638 1.00 0.36 C ATOM 194 C PRO A 14 -13.072 4.581 -0.684 1.00 0.32 C ATOM 195 O PRO A 14 -11.895 4.732 -1.003 1.00 0.39 O ATOM 196 CB PRO A 14 -15.262 4.770 -1.897 1.00 0.45 C ATOM 197 CG PRO A 14 -16.353 3.831 -2.283 1.00 0.53 C ATOM 198 CD PRO A 14 -16.036 2.492 -1.648 1.00 0.49 C ATOM 0 HA PRO A 14 -13.420 3.671 -2.504 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.530 5.341 -1.008 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -15.063 5.490 -2.691 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.319 4.201 -1.939 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -16.415 3.738 -3.367 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.739 2.255 -0.850 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -16.095 1.683 -2.376 1.00 0.49 H new ATOM 206 N GLU A 15 -13.554 4.999 0.482 1.00 0.35 N ATOM 207 CA GLU A 15 -12.725 5.767 1.412 1.00 0.42 C ATOM 208 C GLU A 15 -11.529 4.953 1.895 1.00 0.34 C ATOM 209 O GLU A 15 -10.411 5.463 1.984 1.00 0.39 O ATOM 210 CB GLU A 15 -13.549 6.246 2.607 1.00 0.61 C ATOM 211 CG GLU A 15 -14.617 7.262 2.248 1.00 0.79 C ATOM 212 CD GLU A 15 -15.279 7.855 3.471 1.00 1.16 C ATOM 213 OE1 GLU A 15 -16.350 7.356 3.878 1.00 1.22 O ATOM 214 OE2 GLU A 15 -14.731 8.823 4.035 1.00 1.60 O ATOM 0 H GLU A 15 -14.505 4.822 0.806 1.00 0.35 H new ATOM 0 HA GLU A 15 -12.350 6.636 0.872 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.024 5.385 3.077 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -12.878 6.684 3.346 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -14.171 8.061 1.656 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -15.373 6.786 1.623 1.00 0.79 H new ATOM 221 N LYS A 16 -11.767 3.686 2.181 1.00 0.29 N ATOM 222 CA LYS A 16 -10.716 2.797 2.649 1.00 0.28 C ATOM 223 C LYS A 16 -9.776 2.453 1.496 1.00 0.22 C ATOM 224 O LYS A 16 -8.577 2.254 1.688 1.00 0.26 O ATOM 225 CB LYS A 16 -11.335 1.530 3.249 1.00 0.38 C ATOM 226 CG LYS A 16 -10.331 0.581 3.882 1.00 0.52 C ATOM 227 CD LYS A 16 -11.024 -0.605 4.539 1.00 1.03 C ATOM 228 CE LYS A 16 -11.961 -0.163 5.656 1.00 1.36 C ATOM 229 NZ LYS A 16 -12.649 -1.313 6.296 1.00 1.90 N ATOM 0 H LYS A 16 -12.684 3.246 2.097 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.137 3.296 3.426 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -12.068 1.820 4.002 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.876 0.998 2.466 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -9.637 0.223 3.121 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.741 1.117 4.625 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -11.588 -1.158 3.788 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -10.275 -1.287 4.941 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -11.394 0.384 6.409 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -12.704 0.525 5.254 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -13.276 -0.967 7.050 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -13.211 -1.821 5.584 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -11.942 -1.958 6.703 1.00 1.90 H new ATOM 243 N LEU A 17 -10.334 2.413 0.291 1.00 0.19 N ATOM 244 CA LEU A 17 -9.562 2.174 -0.919 1.00 0.21 C ATOM 245 C LEU A 17 -8.632 3.353 -1.182 1.00 0.21 C ATOM 246 O LEU A 17 -7.491 3.182 -1.615 1.00 0.26 O ATOM 247 CB LEU A 17 -10.512 1.965 -2.102 1.00 0.26 C ATOM 248 CG LEU A 17 -9.853 1.620 -3.436 1.00 0.32 C ATOM 249 CD1 LEU A 17 -9.050 0.336 -3.320 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.913 1.482 -4.513 1.00 0.41 C ATOM 0 H LEU A 17 -11.332 2.545 0.128 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.956 1.277 -0.792 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.209 1.167 -1.846 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -11.101 2.872 -2.234 1.00 0.26 H new ATOM 0 HG LEU A 17 -9.171 2.426 -3.708 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.588 0.107 -4.281 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.274 0.459 -2.565 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.711 -0.481 -3.031 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.437 1.236 -5.462 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.609 0.689 -4.239 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -11.456 2.422 -4.612 1.00 0.41 H new ATOM 262 N ALA A 18 -9.130 4.548 -0.899 1.00 0.21 N ATOM 263 CA ALA A 18 -8.347 5.765 -1.026 1.00 0.26 C ATOM 264 C ALA A 18 -7.253 5.802 0.031 1.00 0.26 C ATOM 265 O ALA A 18 -6.118 6.201 -0.241 1.00 0.31 O ATOM 266 CB ALA A 18 -9.251 6.978 -0.905 1.00 0.32 C ATOM 0 H ALA A 18 -10.086 4.699 -0.576 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.873 5.781 -2.008 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.656 7.886 -1.001 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -10.003 6.951 -1.694 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.744 6.969 0.067 1.00 0.32 H new ATOM 272 N LYS A 19 -7.600 5.374 1.241 1.00 0.26 N ATOM 273 CA LYS A 19 -6.634 5.274 2.328 1.00 0.32 C ATOM 274 C LYS A 19 -5.561 4.237 1.983 1.00 0.29 C ATOM 275 O LYS A 19 -4.390 4.394 2.330 1.00 0.34 O ATOM 276 CB LYS A 19 -7.338 4.900 3.636 1.00 0.40 C ATOM 277 CG LYS A 19 -6.435 4.974 4.855 1.00 0.58 C ATOM 278 CD LYS A 19 -7.166 4.558 6.119 1.00 1.26 C ATOM 279 CE LYS A 19 -6.278 4.689 7.348 1.00 1.57 C ATOM 280 NZ LYS A 19 -5.039 3.869 7.240 1.00 2.18 N ATOM 0 H LYS A 19 -8.547 5.090 1.493 1.00 0.26 H new ATOM 0 HA LYS A 19 -6.154 6.244 2.461 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -8.189 5.565 3.784 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.735 3.889 3.549 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -5.569 4.329 4.706 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -6.060 5.991 4.969 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -8.056 5.175 6.245 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -7.504 3.526 6.022 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -6.007 5.736 7.488 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -6.838 4.383 8.232 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -4.569 3.826 8.167 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -5.285 2.907 6.932 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -4.396 4.301 6.546 1.00 2.18 H new HETATM 294 CA 4PH A 20 -5.068 2.160 0.797 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.872 1.050 0.115 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.044 0.052 -0.636 1.00 0.29 C HETATM 297 CD2 4PH A 20 -4.290 -0.891 0.036 1.00 1.22 C HETATM 298 CD1 4PH A 20 -5.023 0.060 -2.021 1.00 1.23 C HETATM 299 CE2 4PH A 20 -3.534 -1.813 -0.660 1.00 1.24 C HETATM 300 CE1 4PH A 20 -4.269 -0.859 -2.720 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.525 -1.793 -2.035 1.00 0.38 C HETATM 302 C 4PH A 20 -4.051 2.759 -0.171 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.774 -2.724 -2.735 1.00 0.43 C HETATM 304 O 4PH A 20 -2.864 2.431 -0.123 1.00 0.28 O HETATM 305 N 4PH A 20 -5.978 3.184 1.290 1.00 0.24 N HETATM 0 H33B 4PH A 20 -1.723 -2.623 -2.463 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -3.118 -3.729 -2.488 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -2.945 -2.555 -0.121 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -4.262 -0.846 -3.810 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -4.292 -0.907 1.126 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -5.609 0.801 -2.565 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.454 0.524 0.871 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.583 1.505 -0.575 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.518 1.739 1.639 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.890 -2.554 -3.805 1.00 0.43 H new HETATM 0 H 4PH A 20 -6.983 3.083 1.151 1.00 0.24 H new ATOM 317 N GLN A 21 -4.516 3.649 -1.041 1.00 0.26 N ATOM 318 CA GLN A 21 -3.632 4.321 -1.985 1.00 0.30 C ATOM 319 C GLN A 21 -2.621 5.191 -1.244 1.00 0.31 C ATOM 320 O GLN A 21 -1.502 5.405 -1.717 1.00 0.34 O ATOM 321 CB GLN A 21 -4.440 5.159 -2.977 1.00 0.35 C ATOM 322 CG GLN A 21 -5.447 4.340 -3.766 1.00 0.40 C ATOM 323 CD GLN A 21 -4.808 3.217 -4.563 1.00 0.49 C ATOM 324 OE1 GLN A 21 -3.674 3.333 -5.031 1.00 0.63 O ATOM 325 NE2 GLN A 21 -5.524 2.112 -4.706 1.00 0.55 N ATOM 0 H GLN A 21 -5.497 3.921 -1.112 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.086 3.562 -2.545 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -4.965 5.946 -2.436 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -3.757 5.650 -3.670 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -6.181 3.918 -3.079 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -5.988 4.998 -4.446 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -6.459 2.055 -4.304 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -5.140 1.318 -5.219 1.00 0.55 H new ATOM 334 N ALA A 22 -3.015 5.673 -0.072 1.00 0.33 N ATOM 335 CA ALA A 22 -2.126 6.446 0.779 1.00 0.38 C ATOM 336 C ALA A 22 -1.033 5.555 1.359 1.00 0.36 C ATOM 337 O ALA A 22 0.129 5.955 1.449 1.00 0.39 O ATOM 338 CB ALA A 22 -2.917 7.116 1.891 1.00 0.47 C ATOM 0 H ALA A 22 -3.951 5.540 0.311 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.650 7.220 0.176 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.241 7.692 2.522 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.663 7.781 1.457 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.415 6.355 2.492 1.00 0.47 H new ATOM 344 N ASP A 23 -1.407 4.337 1.735 1.00 0.35 N ATOM 345 CA ASP A 23 -0.440 3.375 2.262 1.00 0.39 C ATOM 346 C ASP A 23 0.484 2.901 1.146 1.00 0.33 C ATOM 347 O ASP A 23 1.676 2.671 1.370 1.00 0.37 O ATOM 348 CB ASP A 23 -1.139 2.177 2.920 1.00 0.47 C ATOM 349 CG ASP A 23 -0.153 1.204 3.539 1.00 0.52 C ATOM 350 OD1 ASP A 23 0.513 1.575 4.531 1.00 0.66 O ATOM 351 OD2 ASP A 23 -0.046 0.060 3.050 1.00 0.59 O ATOM 0 H ASP A 23 -2.366 3.992 1.686 1.00 0.35 H new ATOM 0 HA ASP A 23 0.150 3.876 3.029 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -1.823 2.536 3.689 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.741 1.656 2.175 1.00 0.47 H new ATOM 356 N LEU A 24 -0.063 2.774 -0.063 1.00 0.29 N ATOM 357 CA LEU A 24 0.749 2.467 -1.233 1.00 0.29 C ATOM 358 C LEU A 24 1.798 3.542 -1.458 1.00 0.27 C ATOM 359 O LEU A 24 2.930 3.237 -1.802 1.00 0.28 O ATOM 360 CB LEU A 24 -0.100 2.319 -2.498 1.00 0.34 C ATOM 361 CG LEU A 24 -0.697 0.931 -2.747 1.00 0.43 C ATOM 362 CD1 LEU A 24 -1.516 0.934 -4.027 1.00 0.84 C ATOM 363 CD2 LEU A 24 0.404 -0.120 -2.838 1.00 0.80 C ATOM 0 H LEU A 24 -1.059 2.879 -0.254 1.00 0.29 H new ATOM 0 HA LEU A 24 1.238 1.513 -1.034 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.916 3.040 -2.451 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.514 2.588 -3.357 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.347 0.682 -1.908 1.00 0.43 H new ATOM 0 HD11 LEU A 24 -1.935 -0.058 -4.193 1.00 0.84 H new ATOM 0 HD12 LEU A 24 -2.325 1.660 -3.940 1.00 0.84 H new ATOM 0 HD13 LEU A 24 -0.876 1.203 -4.868 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -0.041 -1.099 -3.015 1.00 0.80 H new ATOM 0 HD22 LEU A 24 1.076 0.127 -3.660 1.00 0.80 H new ATOM 0 HD23 LEU A 24 0.966 -0.140 -1.904 1.00 0.80 H new ATOM 375 N ALA A 25 1.420 4.796 -1.247 1.00 0.30 N ATOM 376 CA ALA A 25 2.347 5.911 -1.415 1.00 0.35 C ATOM 377 C ALA A 25 3.549 5.758 -0.489 1.00 0.34 C ATOM 378 O ALA A 25 4.680 6.076 -0.863 1.00 0.39 O ATOM 379 CB ALA A 25 1.639 7.231 -1.160 1.00 0.42 C ATOM 0 H ALA A 25 0.480 5.068 -0.960 1.00 0.30 H new ATOM 0 HA ALA A 25 2.708 5.906 -2.443 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.344 8.053 -1.289 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.816 7.345 -1.865 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.249 7.244 -0.142 1.00 0.42 H new ATOM 385 N LYS A 26 3.298 5.252 0.712 1.00 0.34 N ATOM 386 CA LYS A 26 4.362 4.981 1.669 1.00 0.38 C ATOM 387 C LYS A 26 5.198 3.799 1.194 1.00 0.30 C ATOM 388 O LYS A 26 6.429 3.842 1.207 1.00 0.32 O ATOM 389 CB LYS A 26 3.770 4.677 3.048 1.00 0.48 C ATOM 390 CG LYS A 26 2.971 5.823 3.648 1.00 0.64 C ATOM 391 CD LYS A 26 2.194 5.373 4.876 1.00 1.38 C ATOM 392 CE LYS A 26 3.110 4.990 6.031 1.00 1.84 C ATOM 393 NZ LYS A 26 3.828 6.166 6.589 1.00 2.44 N ATOM 0 H LYS A 26 2.363 5.020 1.047 1.00 0.34 H new ATOM 0 HA LYS A 26 4.998 5.863 1.745 1.00 0.38 H new ATOM 0 HB2 LYS A 26 3.126 3.801 2.970 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.580 4.417 3.730 1.00 0.48 H new ATOM 0 HG2 LYS A 26 3.645 6.636 3.919 1.00 0.64 H new ATOM 0 HG3 LYS A 26 2.280 6.217 2.902 1.00 0.64 H new ATOM 0 HD2 LYS A 26 1.527 6.174 5.195 1.00 1.38 H new ATOM 0 HD3 LYS A 26 1.567 4.521 4.614 1.00 1.38 H new ATOM 0 HE2 LYS A 26 2.522 4.518 6.818 1.00 1.84 H new ATOM 0 HE3 LYS A 26 3.835 4.252 5.689 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 4.319 5.890 7.463 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 4.522 6.510 5.895 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 3.145 6.922 6.800 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.151 1.538 0.276 1.00 0.24 C HETATM 408 CB 4PH A 27 4.088 0.478 -0.047 1.00 0.29 C HETATM 409 CG 4PH A 27 4.608 -0.712 -0.810 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.187 -0.950 -2.108 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.515 -1.587 -0.234 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.659 -2.038 -2.817 1.00 0.40 C HETATM 413 CE1 4PH A 27 5.992 -2.676 -0.940 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.564 -2.894 -2.231 1.00 0.44 C HETATM 415 C 4PH A 27 6.015 1.818 -0.950 1.00 0.18 C HETATM 416 C33 4PH A 27 6.047 -3.981 -2.945 1.00 0.52 C HETATM 417 O 4PH A 27 7.143 1.345 -1.039 1.00 0.20 O HETATM 418 N 4PH A 27 4.507 2.755 0.752 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.217 -4.627 -3.230 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.557 -3.630 -3.842 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.316 -2.218 -3.836 1.00 0.40 H new HETATM 0 HE1 4PH A 27 6.704 -3.359 -0.477 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.475 -0.271 -2.576 1.00 0.33 H new HETATM 0 HD1 4PH A 27 5.856 -1.415 0.787 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.644 0.130 0.886 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.291 0.945 -0.625 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.803 1.161 1.064 1.00 0.24 H new HETATM 0 H33 4PH A 27 6.747 -4.541 -2.325 1.00 0.52 H new HETATM 0 H 4PH A 27 3.491 2.799 0.825 1.00 0.25 H new ATOM 430 N GLN A 28 5.482 2.594 -1.884 1.00 0.18 N ATOM 431 CA GLN A 28 6.189 2.911 -3.121 1.00 0.23 C ATOM 432 C GLN A 28 7.479 3.671 -2.838 1.00 0.23 C ATOM 433 O GLN A 28 8.516 3.392 -3.441 1.00 0.31 O ATOM 434 CB GLN A 28 5.292 3.729 -4.055 1.00 0.32 C ATOM 435 CG GLN A 28 4.101 2.949 -4.603 1.00 0.39 C ATOM 436 CD GLN A 28 3.134 3.826 -5.374 1.00 1.11 C ATOM 437 OE1 GLN A 28 2.988 5.014 -5.086 1.00 1.85 O ATOM 438 NE2 GLN A 28 2.467 3.245 -6.358 1.00 1.75 N ATOM 0 H GLN A 28 4.557 3.018 -1.809 1.00 0.18 H new ATOM 0 HA GLN A 28 6.446 1.971 -3.609 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.926 4.604 -3.518 1.00 0.32 H new ATOM 0 HB3 GLN A 28 5.890 4.095 -4.890 1.00 0.32 H new ATOM 0 HG2 GLN A 28 4.462 2.153 -5.254 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.573 2.471 -3.777 1.00 0.39 H new ATOM 0 HE21 GLN A 28 2.618 2.257 -6.563 1.00 1.75 H new ATOM 0 HE22 GLN A 28 1.802 3.785 -6.911 1.00 1.75 H new ATOM 447 N LYS A 29 7.412 4.613 -1.907 1.00 0.23 N ATOM 448 CA LYS A 29 8.566 5.430 -1.562 1.00 0.30 C ATOM 449 C LYS A 29 9.624 4.597 -0.842 1.00 0.25 C ATOM 450 O LYS A 29 10.814 4.675 -1.160 1.00 0.31 O ATOM 451 CB LYS A 29 8.130 6.614 -0.690 1.00 0.43 C ATOM 452 CG LYS A 29 9.256 7.579 -0.349 1.00 0.56 C ATOM 453 CD LYS A 29 9.933 8.111 -1.601 1.00 1.39 C ATOM 454 CE LYS A 29 10.980 9.160 -1.271 1.00 1.98 C ATOM 455 NZ LYS A 29 11.766 9.552 -2.470 1.00 2.62 N ATOM 0 H LYS A 29 6.568 4.830 -1.376 1.00 0.23 H new ATOM 0 HA LYS A 29 9.006 5.814 -2.482 1.00 0.30 H new ATOM 0 HB2 LYS A 29 7.341 7.161 -1.206 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.700 6.231 0.236 1.00 0.43 H new ATOM 0 HG2 LYS A 29 8.860 8.411 0.233 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.992 7.074 0.277 1.00 0.56 H new ATOM 0 HD2 LYS A 29 10.401 7.287 -2.140 1.00 1.39 H new ATOM 0 HD3 LYS A 29 9.183 8.541 -2.265 1.00 1.39 H new ATOM 0 HE2 LYS A 29 10.493 10.040 -0.852 1.00 1.98 H new ATOM 0 HE3 LYS A 29 11.653 8.774 -0.506 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 12.470 10.270 -2.204 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 12.251 8.717 -2.855 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 11.127 9.944 -3.191 1.00 2.62 H new ATOM 469 N ASP A 30 9.187 3.784 0.112 1.00 0.23 N ATOM 470 CA ASP A 30 10.104 2.947 0.880 1.00 0.30 C ATOM 471 C ASP A 30 10.701 1.862 -0.016 1.00 0.30 C ATOM 472 O ASP A 30 11.866 1.487 0.131 1.00 0.38 O ATOM 473 CB ASP A 30 9.377 2.315 2.076 1.00 0.41 C ATOM 474 CG ASP A 30 10.320 1.923 3.199 1.00 0.55 C ATOM 475 OD1 ASP A 30 10.641 2.774 4.050 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.762 0.754 3.223 1.00 0.67 O ATOM 0 H ASP A 30 8.206 3.686 0.373 1.00 0.23 H new ATOM 0 HA ASP A 30 10.913 3.571 1.260 1.00 0.30 H new ATOM 0 HB2 ASP A 30 8.637 3.018 2.458 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.834 1.432 1.739 1.00 0.41 H new ATOM 481 N LEU A 31 9.898 1.377 -0.960 1.00 0.26 N ATOM 482 CA LEU A 31 10.342 0.368 -1.917 1.00 0.35 C ATOM 483 C LEU A 31 11.389 0.967 -2.855 1.00 0.38 C ATOM 484 O LEU A 31 12.398 0.335 -3.161 1.00 0.47 O ATOM 485 CB LEU A 31 9.135 -0.153 -2.719 1.00 0.38 C ATOM 486 CG LEU A 31 9.248 -1.568 -3.308 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.318 -1.651 -4.383 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.519 -2.575 -2.204 1.00 1.09 C ATOM 0 H LEU A 31 8.929 1.670 -1.082 1.00 0.26 H new ATOM 0 HA LEU A 31 10.793 -0.467 -1.380 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.259 -0.125 -2.070 1.00 0.38 H new ATOM 0 HB3 LEU A 31 8.947 0.541 -3.538 1.00 0.38 H new ATOM 0 HG LEU A 31 8.296 -1.807 -3.782 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.364 -2.668 -4.772 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.074 -0.963 -5.193 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.284 -1.381 -3.956 1.00 0.71 H new ATOM 0 HD21 LEU A 31 9.597 -3.574 -2.634 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.453 -2.322 -1.702 1.00 1.09 H new ATOM 0 HD23 LEU A 31 8.702 -2.553 -1.483 1.00 1.09 H new ATOM 500 N ALA A 32 11.146 2.200 -3.288 1.00 0.38 N ATOM 501 CA ALA A 32 12.051 2.897 -4.194 1.00 0.47 C ATOM 502 C ALA A 32 13.429 3.070 -3.569 1.00 0.48 C ATOM 503 O ALA A 32 14.447 3.040 -4.262 1.00 0.59 O ATOM 504 CB ALA A 32 11.471 4.250 -4.570 1.00 0.54 C ATOM 0 H ALA A 32 10.323 2.740 -3.023 1.00 0.38 H new ATOM 0 HA ALA A 32 12.163 2.293 -5.094 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.154 4.763 -5.247 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.509 4.109 -5.063 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.333 4.850 -3.670 1.00 0.54 H new ATOM 510 N ASP A 33 13.455 3.261 -2.259 1.00 0.44 N ATOM 511 CA ASP A 33 14.712 3.388 -1.532 1.00 0.54 C ATOM 512 C ASP A 33 15.357 2.021 -1.315 1.00 0.58 C ATOM 513 O ASP A 33 16.583 1.894 -1.317 1.00 0.72 O ATOM 514 CB ASP A 33 14.489 4.085 -0.187 1.00 0.61 C ATOM 515 CG ASP A 33 15.771 4.227 0.605 1.00 0.77 C ATOM 516 OD1 ASP A 33 16.574 5.134 0.289 1.00 0.92 O ATOM 517 OD2 ASP A 33 15.980 3.442 1.554 1.00 0.82 O ATOM 0 H ASP A 33 12.621 3.332 -1.676 1.00 0.44 H new ATOM 0 HA ASP A 33 15.387 3.996 -2.134 1.00 0.54 H new ATOM 0 HB2 ASP A 33 14.059 5.072 -0.358 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.764 3.519 0.398 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.004 -0.356 -0.903 1.00 0.64 C HETATM 523 CB 4PH A 34 13.843 -1.238 -0.426 1.00 0.63 C HETATM 524 CG 4PH A 34 14.255 -2.599 0.062 1.00 0.76 C HETATM 525 CD2 4PH A 34 13.773 -3.747 -0.545 1.00 1.65 C HETATM 526 CD1 4PH A 34 15.113 -2.729 1.142 1.00 1.21 C HETATM 527 CE2 4PH A 34 14.141 -4.998 -0.088 1.00 1.77 C HETATM 528 CE1 4PH A 34 15.484 -3.976 1.605 1.00 1.26 C HETATM 529 CZ 4PH A 34 14.996 -5.109 0.986 1.00 1.04 C HETATM 530 C 4PH A 34 15.632 -0.949 -2.161 1.00 0.74 C HETATM 531 C33 4PH A 34 15.368 -6.366 1.448 1.00 1.19 C HETATM 532 O 4PH A 34 16.657 -1.629 -2.100 1.00 1.40 O HETATM 533 N 4PH A 34 14.526 1.000 -1.148 1.00 0.53 N HETATM 0 H33B 4PH A 34 14.480 -6.917 1.759 1.00 1.19 H new HETATM 0 H33A 4PH A 34 15.873 -6.912 0.651 1.00 1.19 H new HETATM 0 HE2 4PH A 34 13.756 -5.894 -0.576 1.00 1.77 H new HETATM 0 HE1 4PH A 34 16.159 -4.065 2.456 1.00 1.26 H new HETATM 0 HD2 4PH A 34 13.095 -3.662 -1.394 1.00 1.65 H new HETATM 0 HD1 4PH A 34 15.500 -1.836 1.632 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.317 -0.722 0.377 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.134 -1.359 -1.245 1.00 0.63 H new HETATM 0 HA 4PH A 34 15.769 -0.318 -0.128 1.00 0.64 H new HETATM 0 H33 4PH A 34 16.043 -6.257 2.297 1.00 1.19 H new HETATM 0 H 4PH A 34 13.544 1.230 -0.995 1.00 0.53 H new HETATM 545 N NH2 A 35 15.018 -0.687 -3.302 1.00 1.30 N TER 548 NH2 A 35