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= 0.0206 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+ 162:sc= -0.0332 (180deg=-0.349) USER MOD Single : A 11 ASN : amide:sc= -1.92! C(o=-1.9!,f=-12!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0219 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.377 X(o=-0.38,f=-0.083) USER MOD Single : A 26 LYS NZ :NH3+ 145:sc= 1.1 (180deg=0.249) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= -0.0399 (180deg=-0.283) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 13.097 -4.927 5.044 1.00 1.48 C HETATM 2 O ACE A 0 12.468 -4.367 5.943 1.00 1.69 O HETATM 3 CH3 ACE A 0 14.322 -4.291 4.448 1.00 1.47 C HETATM 0 H1 ACE A 0 15.181 -4.946 4.597 1.00 1.47 H new HETATM 0 H2 ACE A 0 14.167 -4.132 3.381 1.00 1.47 H new HETATM 0 H3 ACE A 0 14.508 -3.333 4.934 1.00 1.47 H new ATOM 7 N PRO A 1 12.721 -6.107 4.536 1.00 1.47 N ATOM 8 CA PRO A 1 12.153 -6.243 3.193 1.00 1.26 C ATOM 9 C PRO A 1 10.827 -5.494 3.064 1.00 1.14 C ATOM 10 O PRO A 1 9.909 -5.698 3.863 1.00 1.30 O ATOM 11 CB PRO A 1 11.940 -7.755 3.039 1.00 1.51 C ATOM 12 CG PRO A 1 11.924 -8.293 4.427 1.00 1.89 C ATOM 13 CD PRO A 1 12.830 -7.399 5.227 1.00 1.79 C ATOM 0 HA PRO A 1 12.802 -5.821 2.425 1.00 1.26 H new ATOM 0 HB2 PRO A 1 11.004 -7.970 2.523 1.00 1.51 H new ATOM 0 HB3 PRO A 1 12.739 -8.207 2.451 1.00 1.51 H new ATOM 0 HG2 PRO A 1 10.913 -8.290 4.835 1.00 1.89 H new ATOM 0 HG3 PRO A 1 12.274 -9.325 4.450 1.00 1.89 H new ATOM 0 HD2 PRO A 1 12.510 -7.328 6.267 1.00 1.79 H new ATOM 0 HD3 PRO A 1 13.856 -7.767 5.233 1.00 1.79 H new ATOM 21 N PRO A 2 10.710 -4.616 2.059 1.00 0.93 N ATOM 22 CA PRO A 2 9.512 -3.795 1.863 1.00 0.86 C ATOM 23 C PRO A 2 8.310 -4.632 1.435 1.00 0.85 C ATOM 24 O PRO A 2 8.267 -5.153 0.320 1.00 0.90 O ATOM 25 CB PRO A 2 9.919 -2.825 0.748 1.00 0.75 C ATOM 26 CG PRO A 2 11.015 -3.512 0.014 1.00 0.85 C ATOM 27 CD PRO A 2 11.731 -4.367 1.025 1.00 0.86 C ATOM 0 HA PRO A 2 9.202 -3.295 2.781 1.00 0.86 H new ATOM 0 HB2 PRO A 2 9.079 -2.608 0.088 1.00 0.75 H new ATOM 0 HB3 PRO A 2 10.256 -1.873 1.158 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.617 -4.121 -0.798 1.00 0.85 H new ATOM 0 HG3 PRO A 2 11.696 -2.788 -0.435 1.00 0.85 H new ATOM 0 HD2 PRO A 2 12.087 -5.297 0.582 1.00 0.86 H new ATOM 0 HD3 PRO A 2 12.601 -3.856 1.437 1.00 0.86 H new ATOM 35 N THR A 3 7.343 -4.778 2.324 1.00 0.97 N ATOM 36 CA THR A 3 6.174 -5.581 2.032 1.00 1.05 C ATOM 37 C THR A 3 5.038 -4.719 1.500 1.00 0.79 C ATOM 38 O THR A 3 4.704 -3.680 2.077 1.00 0.75 O ATOM 39 CB THR A 3 5.710 -6.366 3.270 1.00 1.39 C ATOM 40 OG1 THR A 3 5.803 -5.546 4.443 1.00 1.47 O ATOM 41 CG2 THR A 3 6.540 -7.627 3.452 1.00 1.71 C ATOM 0 H THR A 3 7.346 -4.352 3.251 1.00 0.97 H new ATOM 0 HA THR A 3 6.457 -6.297 1.261 1.00 1.05 H new ATOM 0 HB THR A 3 4.670 -6.654 3.119 1.00 1.39 H new ATOM 0 HG1 THR A 3 5.503 -6.057 5.224 1.00 1.47 H new ATOM 0 HG21 THR A 3 6.194 -8.166 4.334 1.00 1.71 H new ATOM 0 HG22 THR A 3 6.434 -8.263 2.573 1.00 1.71 H new ATOM 0 HG23 THR A 3 7.588 -7.357 3.580 1.00 1.71 H new ATOM 49 N LYS A 4 4.470 -5.142 0.381 1.00 0.76 N ATOM 50 CA LYS A 4 3.354 -4.431 -0.226 1.00 0.63 C ATOM 51 C LYS A 4 2.082 -4.659 0.587 1.00 0.57 C ATOM 52 O LYS A 4 1.913 -5.717 1.198 1.00 0.69 O ATOM 53 CB LYS A 4 3.146 -4.880 -1.684 1.00 0.83 C ATOM 54 CG LYS A 4 2.662 -6.311 -1.822 1.00 1.02 C ATOM 55 CD LYS A 4 2.580 -6.736 -3.279 1.00 1.29 C ATOM 56 CE LYS A 4 2.177 -8.195 -3.410 1.00 1.72 C ATOM 57 NZ LYS A 4 2.137 -8.633 -4.828 1.00 1.84 N ATOM 0 H LYS A 4 4.764 -5.976 -0.127 1.00 0.76 H new ATOM 0 HA LYS A 4 3.585 -3.366 -0.229 1.00 0.63 H new ATOM 0 HB2 LYS A 4 2.425 -4.215 -2.159 1.00 0.83 H new ATOM 0 HB3 LYS A 4 4.086 -4.771 -2.225 1.00 0.83 H new ATOM 0 HG2 LYS A 4 3.337 -6.977 -1.286 1.00 1.02 H new ATOM 0 HG3 LYS A 4 1.681 -6.410 -1.358 1.00 1.02 H new ATOM 0 HD2 LYS A 4 1.858 -6.109 -3.802 1.00 1.29 H new ATOM 0 HD3 LYS A 4 3.545 -6.579 -3.760 1.00 1.29 H new ATOM 0 HE2 LYS A 4 2.881 -8.817 -2.858 1.00 1.72 H new ATOM 0 HE3 LYS A 4 1.197 -8.343 -2.956 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 1.858 -9.634 -4.874 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 1.447 -8.056 -5.350 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 3.078 -8.516 -5.254 1.00 1.84 H new ATOM 71 N PRO A 5 1.186 -3.662 0.628 1.00 0.52 N ATOM 72 CA PRO A 5 -0.089 -3.779 1.341 1.00 0.58 C ATOM 73 C PRO A 5 -1.024 -4.784 0.674 1.00 0.52 C ATOM 74 O PRO A 5 -0.844 -5.139 -0.494 1.00 0.52 O ATOM 75 CB PRO A 5 -0.668 -2.365 1.261 1.00 0.70 C ATOM 76 CG PRO A 5 -0.039 -1.761 0.059 1.00 0.71 C ATOM 77 CD PRO A 5 1.344 -2.340 -0.010 1.00 0.62 C ATOM 0 HA PRO A 5 0.038 -4.140 2.362 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.754 -2.388 1.169 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.436 -1.792 2.159 1.00 0.70 H new ATOM 0 HG2 PRO A 5 -0.607 -1.997 -0.841 1.00 0.71 H new ATOM 0 HG3 PRO A 5 -0.005 -0.674 0.139 1.00 0.71 H new ATOM 0 HD2 PRO A 5 1.693 -2.428 -1.039 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.067 -1.720 0.520 1.00 0.62 H new ATOM 85 N THR A 6 -2.013 -5.250 1.422 1.00 0.61 N ATOM 86 CA THR A 6 -2.950 -6.235 0.911 1.00 0.65 C ATOM 87 C THR A 6 -3.886 -5.616 -0.126 1.00 0.49 C ATOM 88 O THR A 6 -4.380 -4.502 0.047 1.00 0.44 O ATOM 89 CB THR A 6 -3.775 -6.888 2.047 1.00 0.88 C ATOM 90 OG1 THR A 6 -4.638 -7.907 1.515 1.00 1.00 O ATOM 91 CG2 THR A 6 -4.607 -5.856 2.798 1.00 0.96 C ATOM 0 H THR A 6 -2.186 -4.961 2.385 1.00 0.61 H new ATOM 0 HA THR A 6 -2.360 -7.016 0.431 1.00 0.65 H new ATOM 0 HB THR A 6 -3.071 -7.336 2.748 1.00 0.88 H new ATOM 0 HG1 THR A 6 -5.153 -8.313 2.244 1.00 1.00 H new ATOM 0 HG21 THR A 6 -5.173 -6.350 3.588 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.948 -5.107 3.238 1.00 0.96 H new ATOM 0 HG23 THR A 6 -5.296 -5.371 2.107 1.00 0.96 H new ATOM 99 N LYS A 7 -4.093 -6.344 -1.214 1.00 0.49 N ATOM 100 CA LYS A 7 -5.001 -5.922 -2.271 1.00 0.41 C ATOM 101 C LYS A 7 -6.445 -5.937 -1.767 1.00 0.34 C ATOM 102 O LYS A 7 -6.968 -6.996 -1.411 1.00 0.44 O ATOM 103 CB LYS A 7 -4.872 -6.855 -3.478 1.00 0.55 C ATOM 104 CG LYS A 7 -3.480 -6.901 -4.090 1.00 0.75 C ATOM 105 CD LYS A 7 -3.081 -5.558 -4.673 1.00 0.94 C ATOM 106 CE LYS A 7 -1.792 -5.650 -5.476 1.00 1.39 C ATOM 107 NZ LYS A 7 -1.941 -6.522 -6.671 1.00 1.88 N ATOM 0 H LYS A 7 -3.638 -7.240 -1.389 1.00 0.49 H new ATOM 0 HA LYS A 7 -4.737 -4.907 -2.569 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.156 -7.863 -3.175 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -5.582 -6.540 -4.243 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -2.757 -7.197 -3.330 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -3.450 -7.661 -4.871 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -3.882 -5.187 -5.313 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -2.956 -4.835 -3.867 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -1.489 -4.651 -5.791 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -0.996 -6.039 -4.841 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -1.171 -6.326 -7.342 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -1.900 -7.520 -6.380 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -2.856 -6.332 -7.128 1.00 1.88 H new ATOM 121 N PRO A 8 -7.104 -4.769 -1.713 1.00 0.32 N ATOM 122 CA PRO A 8 -8.497 -4.670 -1.270 1.00 0.36 C ATOM 123 C PRO A 8 -9.461 -5.346 -2.234 1.00 0.31 C ATOM 124 O PRO A 8 -9.580 -4.948 -3.393 1.00 0.35 O ATOM 125 CB PRO A 8 -8.767 -3.161 -1.221 1.00 0.51 C ATOM 126 CG PRO A 8 -7.428 -2.512 -1.274 1.00 0.57 C ATOM 127 CD PRO A 8 -6.552 -3.450 -2.055 1.00 0.44 C ATOM 0 HA PRO A 8 -8.647 -5.170 -0.313 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.388 -2.847 -2.060 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.299 -2.888 -0.310 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.485 -1.536 -1.756 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.032 -2.349 -0.272 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -6.604 -3.255 -3.126 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.505 -3.362 -1.765 1.00 0.44 H new ATOM 135 N GLY A 9 -10.129 -6.384 -1.755 1.00 0.32 N ATOM 136 CA GLY A 9 -11.123 -7.064 -2.554 1.00 0.36 C ATOM 137 C GLY A 9 -12.525 -6.650 -2.164 1.00 0.34 C ATOM 138 O GLY A 9 -13.201 -5.935 -2.900 1.00 0.36 O ATOM 0 H GLY A 9 -9.998 -6.769 -0.820 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -10.957 -6.843 -3.608 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.014 -8.142 -2.433 1.00 0.36 H new ATOM 142 N ASP A 10 -12.946 -7.085 -0.986 1.00 0.45 N ATOM 143 CA ASP A 10 -14.264 -6.736 -0.461 1.00 0.55 C ATOM 144 C ASP A 10 -14.163 -5.490 0.410 1.00 0.51 C ATOM 145 O ASP A 10 -15.134 -4.760 0.599 1.00 0.57 O ATOM 146 CB ASP A 10 -14.849 -7.902 0.342 1.00 0.77 C ATOM 147 CG ASP A 10 -16.188 -7.571 0.969 1.00 1.58 C ATOM 148 OD1 ASP A 10 -17.163 -7.357 0.220 1.00 2.10 O ATOM 149 OD2 ASP A 10 -16.276 -7.538 2.215 1.00 2.27 O ATOM 0 H ASP A 10 -12.394 -7.683 -0.371 1.00 0.45 H new ATOM 0 HA ASP A 10 -14.931 -6.529 -1.298 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -14.963 -8.766 -0.312 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -14.147 -8.186 1.126 1.00 0.77 H new ATOM 154 N ASN A 11 -12.966 -5.244 0.922 1.00 0.46 N ATOM 155 CA ASN A 11 -12.697 -4.060 1.733 1.00 0.48 C ATOM 156 C ASN A 11 -12.353 -2.867 0.845 1.00 0.35 C ATOM 157 O ASN A 11 -11.939 -1.815 1.329 1.00 0.41 O ATOM 158 CB ASN A 11 -11.562 -4.323 2.735 1.00 0.61 C ATOM 159 CG ASN A 11 -10.243 -4.699 2.072 1.00 0.59 C ATOM 160 OD1 ASN A 11 -10.219 -5.316 1.009 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.135 -4.334 2.701 1.00 0.94 N ATOM 0 H ASN A 11 -12.158 -5.852 0.790 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.601 -3.827 2.296 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.412 -3.432 3.345 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -11.862 -5.125 3.410 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.224 -4.564 2.304 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -9.193 -3.823 3.582 1.00 0.94 H new ATOM 168 N ALA A 12 -12.553 -3.035 -0.459 1.00 0.24 N ATOM 169 CA ALA A 12 -12.208 -2.018 -1.447 1.00 0.22 C ATOM 170 C ALA A 12 -13.234 -0.886 -1.496 1.00 0.26 C ATOM 171 O ALA A 12 -13.338 -0.174 -2.496 1.00 0.34 O ATOM 172 CB ALA A 12 -12.073 -2.660 -2.817 1.00 0.27 C ATOM 0 H ALA A 12 -12.959 -3.880 -0.860 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.257 -1.578 -1.148 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.815 -1.898 -3.552 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.289 -3.417 -2.789 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -13.018 -3.127 -3.095 1.00 0.27 H new ATOM 178 N THR A 13 -13.981 -0.721 -0.415 1.00 0.29 N ATOM 179 CA THR A 13 -14.930 0.372 -0.295 1.00 0.36 C ATOM 180 C THR A 13 -14.224 1.717 -0.442 1.00 0.31 C ATOM 181 O THR A 13 -13.126 1.893 0.082 1.00 0.27 O ATOM 182 CB THR A 13 -15.662 0.308 1.053 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.743 -0.079 2.086 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.817 -0.678 0.992 1.00 0.56 C ATOM 0 H THR A 13 -13.946 -1.337 0.397 1.00 0.29 H new ATOM 0 HA THR A 13 -15.662 0.272 -1.096 1.00 0.36 H new ATOM 0 HB THR A 13 -16.064 1.296 1.277 1.00 0.44 H new ATOM 0 HG1 THR A 13 -15.213 -0.117 2.945 1.00 0.45 H new ATOM 0 HG21 THR A 13 -17.322 -0.707 1.958 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.523 -0.364 0.223 1.00 0.56 H new ATOM 0 HG23 THR A 13 -16.436 -1.670 0.751 1.00 0.56 H new ATOM 192 N PRO A 14 -14.856 2.664 -1.163 1.00 0.37 N ATOM 193 CA PRO A 14 -14.266 3.962 -1.530 1.00 0.36 C ATOM 194 C PRO A 14 -13.364 4.582 -0.461 1.00 0.32 C ATOM 195 O PRO A 14 -12.233 4.975 -0.753 1.00 0.39 O ATOM 196 CB PRO A 14 -15.501 4.828 -1.747 1.00 0.45 C ATOM 197 CG PRO A 14 -16.532 3.898 -2.281 1.00 0.53 C ATOM 198 CD PRO A 14 -16.230 2.535 -1.694 1.00 0.49 C ATOM 0 HA PRO A 14 -13.603 3.864 -2.389 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.829 5.289 -0.815 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -15.298 5.637 -2.448 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.533 4.227 -2.002 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -16.499 3.867 -3.370 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.938 2.275 -0.907 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -16.293 1.753 -2.451 1.00 0.49 H new ATOM 206 N GLU A 15 -13.853 4.648 0.771 1.00 0.35 N ATOM 207 CA GLU A 15 -13.124 5.319 1.845 1.00 0.42 C ATOM 208 C GLU A 15 -11.814 4.602 2.161 1.00 0.34 C ATOM 209 O GLU A 15 -10.766 5.238 2.313 1.00 0.39 O ATOM 210 CB GLU A 15 -13.994 5.412 3.097 1.00 0.61 C ATOM 211 CG GLU A 15 -15.220 6.289 2.919 1.00 0.79 C ATOM 212 CD GLU A 15 -16.124 6.274 4.131 1.00 1.16 C ATOM 213 OE1 GLU A 15 -17.081 5.474 4.151 1.00 1.22 O ATOM 214 OE2 GLU A 15 -15.883 7.070 5.065 1.00 1.60 O ATOM 0 H GLU A 15 -14.748 4.247 1.053 1.00 0.35 H new ATOM 0 HA GLU A 15 -12.880 6.326 1.507 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.313 4.410 3.384 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.394 5.803 3.919 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -14.904 7.313 2.718 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -15.781 5.951 2.047 1.00 0.79 H new ATOM 221 N LYS A 16 -11.873 3.281 2.237 1.00 0.29 N ATOM 222 CA LYS A 16 -10.695 2.476 2.523 1.00 0.28 C ATOM 223 C LYS A 16 -9.811 2.373 1.286 1.00 0.22 C ATOM 224 O LYS A 16 -8.591 2.301 1.389 1.00 0.26 O ATOM 225 CB LYS A 16 -11.099 1.076 3.000 1.00 0.38 C ATOM 226 CG LYS A 16 -9.921 0.157 3.297 1.00 0.52 C ATOM 227 CD LYS A 16 -9.082 0.666 4.461 1.00 1.03 C ATOM 228 CE LYS A 16 -7.898 -0.249 4.729 1.00 1.36 C ATOM 229 NZ LYS A 16 -7.140 0.158 5.941 1.00 1.90 N ATOM 0 H LYS A 16 -12.728 2.742 2.104 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.132 2.964 3.319 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -11.707 1.172 3.899 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.726 0.611 2.239 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -10.290 -0.843 3.525 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.295 0.071 2.409 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -8.725 1.672 4.242 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -9.701 0.735 5.356 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -8.252 -1.273 4.850 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -7.232 -0.242 3.866 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -6.342 -0.493 6.086 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -6.780 1.126 5.816 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -7.767 0.126 6.770 1.00 1.90 H new ATOM 243 N LEU A 17 -10.439 2.387 0.118 1.00 0.19 N ATOM 244 CA LEU A 17 -9.722 2.292 -1.144 1.00 0.21 C ATOM 245 C LEU A 17 -8.856 3.531 -1.350 1.00 0.21 C ATOM 246 O LEU A 17 -7.738 3.449 -1.861 1.00 0.26 O ATOM 247 CB LEU A 17 -10.716 2.132 -2.296 1.00 0.26 C ATOM 248 CG LEU A 17 -10.106 1.825 -3.660 1.00 0.32 C ATOM 249 CD1 LEU A 17 -9.276 0.553 -3.604 1.00 0.35 C ATOM 250 CD2 LEU A 17 -11.205 1.689 -4.696 1.00 0.41 C ATOM 0 H LEU A 17 -11.451 2.464 0.020 1.00 0.19 H new ATOM 0 HA LEU A 17 -9.072 1.418 -1.121 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.412 1.333 -2.042 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -11.299 3.049 -2.378 1.00 0.26 H new ATOM 0 HG LEU A 17 -9.449 2.648 -3.941 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.850 0.353 -4.587 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.472 0.675 -2.878 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.910 -0.282 -3.306 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.763 1.470 -5.668 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.876 0.878 -4.411 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -11.767 2.621 -4.755 1.00 0.41 H new ATOM 262 N ALA A 18 -9.380 4.674 -0.933 1.00 0.21 N ATOM 263 CA ALA A 18 -8.645 5.925 -1.001 1.00 0.26 C ATOM 264 C ALA A 18 -7.498 5.923 0.000 1.00 0.26 C ATOM 265 O ALA A 18 -6.381 6.343 -0.316 1.00 0.31 O ATOM 266 CB ALA A 18 -9.578 7.092 -0.740 1.00 0.32 C ATOM 0 H ALA A 18 -10.318 4.759 -0.542 1.00 0.21 H new ATOM 0 HA ALA A 18 -8.225 6.031 -2.001 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -9.017 8.025 -0.793 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -10.369 7.101 -1.490 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -10.020 6.990 0.251 1.00 0.32 H new ATOM 272 N LYS A 19 -7.782 5.438 1.206 1.00 0.26 N ATOM 273 CA LYS A 19 -6.766 5.306 2.242 1.00 0.32 C ATOM 274 C LYS A 19 -5.678 4.336 1.789 1.00 0.29 C ATOM 275 O LYS A 19 -4.496 4.537 2.064 1.00 0.34 O ATOM 276 CB LYS A 19 -7.399 4.817 3.551 1.00 0.40 C ATOM 277 CG LYS A 19 -6.422 4.742 4.719 1.00 0.58 C ATOM 278 CD LYS A 19 -5.887 6.115 5.101 1.00 1.26 C ATOM 279 CE LYS A 19 -6.972 7.006 5.688 1.00 1.57 C ATOM 280 NZ LYS A 19 -6.501 8.405 5.869 1.00 2.18 N ATOM 0 H LYS A 19 -8.712 5.129 1.489 1.00 0.26 H new ATOM 0 HA LYS A 19 -6.317 6.283 2.417 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -8.219 5.484 3.818 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.831 3.830 3.388 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -6.919 4.294 5.579 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.590 4.089 4.455 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -5.080 6.001 5.825 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -5.460 6.596 4.221 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -7.843 6.998 5.033 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -7.292 6.603 6.649 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -7.268 8.980 6.271 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -5.686 8.416 6.514 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -6.219 8.798 4.948 1.00 2.18 H new HETATM 294 CA 4PH A 20 -5.176 2.310 0.528 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.967 1.204 -0.181 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.112 0.192 -0.883 1.00 0.29 C HETATM 297 CD2 4PH A 20 -4.335 -0.698 -0.164 1.00 1.22 C HETATM 298 CD1 4PH A 20 -5.089 0.134 -2.266 1.00 1.23 C HETATM 299 CE2 4PH A 20 -3.550 -1.629 -0.812 1.00 1.24 C HETATM 300 CE1 4PH A 20 -4.304 -0.795 -2.920 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.536 -1.673 -2.188 1.00 0.38 C HETATM 302 C 4PH A 20 -4.196 2.977 -0.434 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.738 -2.600 -2.839 1.00 0.43 C HETATM 304 O 4PH A 20 -2.993 2.769 -0.338 1.00 0.28 O HETATM 305 N 4PH A 20 -6.095 3.291 1.085 1.00 0.24 N HETATM 0 H33B 4PH A 20 -1.695 -2.436 -2.568 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -3.035 -3.607 -2.545 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -2.943 -2.328 -0.236 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -4.292 -0.833 -4.009 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -4.343 -0.663 0.925 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -5.697 0.829 -2.845 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.590 0.691 0.552 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.639 1.661 -0.907 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.599 1.865 1.338 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.855 -2.488 -3.917 1.00 0.43 H new HETATM 0 H 4PH A 20 -7.101 3.172 0.968 1.00 0.24 H new ATOM 317 N GLN A 21 -4.713 3.801 -1.343 1.00 0.26 N ATOM 318 CA GLN A 21 -3.867 4.522 -2.294 1.00 0.30 C ATOM 319 C GLN A 21 -2.858 5.407 -1.567 1.00 0.31 C ATOM 320 O GLN A 21 -1.747 5.627 -2.052 1.00 0.34 O ATOM 321 CB GLN A 21 -4.726 5.366 -3.238 1.00 0.35 C ATOM 322 CG GLN A 21 -5.592 4.537 -4.170 1.00 0.40 C ATOM 323 CD GLN A 21 -4.775 3.749 -5.178 1.00 0.49 C ATOM 324 OE1 GLN A 21 -4.500 4.228 -6.277 1.00 0.63 O ATOM 325 NE2 GLN A 21 -4.375 2.541 -4.814 1.00 0.55 N ATOM 0 H GLN A 21 -5.711 3.986 -1.442 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.316 3.787 -2.881 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -5.366 6.021 -2.647 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -4.076 6.007 -3.833 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -6.198 3.848 -3.581 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -6.281 5.194 -4.700 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.623 2.177 -3.894 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -3.819 1.974 -5.454 1.00 0.55 H new ATOM 334 N ALA A 22 -3.249 5.897 -0.399 1.00 0.33 N ATOM 335 CA ALA A 22 -2.367 6.703 0.428 1.00 0.38 C ATOM 336 C ALA A 22 -1.346 5.823 1.142 1.00 0.36 C ATOM 337 O ALA A 22 -0.213 6.236 1.383 1.00 0.39 O ATOM 338 CB ALA A 22 -3.183 7.490 1.435 1.00 0.47 C ATOM 0 H ALA A 22 -4.177 5.748 -0.002 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.826 7.400 -0.212 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.516 8.092 2.052 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.879 8.143 0.909 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.741 6.801 2.069 1.00 0.47 H new ATOM 344 N ASP A 23 -1.757 4.606 1.469 1.00 0.35 N ATOM 345 CA ASP A 23 -0.880 3.646 2.135 1.00 0.39 C ATOM 346 C ASP A 23 0.198 3.142 1.175 1.00 0.33 C ATOM 347 O ASP A 23 1.309 2.809 1.594 1.00 0.37 O ATOM 348 CB ASP A 23 -1.686 2.471 2.705 1.00 0.47 C ATOM 349 CG ASP A 23 -0.814 1.463 3.424 1.00 0.52 C ATOM 350 OD1 ASP A 23 -0.265 1.802 4.491 1.00 0.66 O ATOM 351 OD2 ASP A 23 -0.684 0.322 2.937 1.00 0.59 O ATOM 0 H ASP A 23 -2.697 4.256 1.284 1.00 0.35 H new ATOM 0 HA ASP A 23 -0.390 4.156 2.964 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -2.439 2.852 3.395 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -2.219 1.973 1.895 1.00 0.47 H new ATOM 356 N LEU A 24 -0.131 3.104 -0.118 1.00 0.29 N ATOM 357 CA LEU A 24 0.848 2.772 -1.155 1.00 0.29 C ATOM 358 C LEU A 24 2.019 3.741 -1.127 1.00 0.27 C ATOM 359 O LEU A 24 3.128 3.390 -1.513 1.00 0.28 O ATOM 360 CB LEU A 24 0.210 2.781 -2.555 1.00 0.34 C ATOM 361 CG LEU A 24 -0.434 1.468 -3.020 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.629 0.431 -3.346 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.383 0.924 -1.974 1.00 0.80 C ATOM 0 H LEU A 24 -1.068 3.299 -0.472 1.00 0.29 H new ATOM 0 HA LEU A 24 1.210 1.766 -0.943 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.550 3.562 -2.579 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.976 3.060 -3.278 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.004 1.683 -3.924 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.149 -0.491 -3.673 1.00 0.84 H new ATOM 0 HD12 LEU A 24 1.273 0.807 -4.141 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.228 0.233 -2.457 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.824 -0.006 -2.332 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.837 0.735 -1.050 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -2.173 1.651 -1.786 1.00 0.80 H new ATOM 375 N ALA A 25 1.770 4.955 -0.653 1.00 0.30 N ATOM 376 CA ALA A 25 2.813 5.969 -0.565 1.00 0.35 C ATOM 377 C ALA A 25 3.945 5.509 0.344 1.00 0.34 C ATOM 378 O ALA A 25 5.110 5.841 0.114 1.00 0.39 O ATOM 379 CB ALA A 25 2.234 7.282 -0.072 1.00 0.42 C ATOM 0 H ALA A 25 0.855 5.262 -0.323 1.00 0.30 H new ATOM 0 HA ALA A 25 3.223 6.123 -1.563 1.00 0.35 H new ATOM 0 HB1 ALA A 25 3.026 8.029 -0.012 1.00 0.42 H new ATOM 0 HB2 ALA A 25 1.465 7.623 -0.765 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.795 7.138 0.915 1.00 0.42 H new ATOM 385 N LYS A 26 3.606 4.733 1.370 1.00 0.34 N ATOM 386 CA LYS A 26 4.611 4.174 2.261 1.00 0.38 C ATOM 387 C LYS A 26 5.466 3.176 1.495 1.00 0.30 C ATOM 388 O LYS A 26 6.699 3.221 1.535 1.00 0.32 O ATOM 389 CB LYS A 26 3.965 3.454 3.449 1.00 0.48 C ATOM 390 CG LYS A 26 3.031 4.304 4.293 1.00 0.64 C ATOM 391 CD LYS A 26 2.612 3.546 5.546 1.00 1.38 C ATOM 392 CE LYS A 26 1.487 4.241 6.294 1.00 1.84 C ATOM 393 NZ LYS A 26 0.203 4.185 5.546 1.00 2.44 N ATOM 0 H LYS A 26 2.646 4.479 1.602 1.00 0.34 H new ATOM 0 HA LYS A 26 5.220 4.995 2.638 1.00 0.38 H new ATOM 0 HB2 LYS A 26 3.408 2.595 3.073 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.756 3.065 4.091 1.00 0.48 H new ATOM 0 HG2 LYS A 26 3.527 5.234 4.571 1.00 0.64 H new ATOM 0 HG3 LYS A 26 2.149 4.574 3.712 1.00 0.64 H new ATOM 0 HD2 LYS A 26 2.294 2.541 5.270 1.00 1.38 H new ATOM 0 HD3 LYS A 26 3.472 3.438 6.207 1.00 1.38 H new ATOM 0 HE2 LYS A 26 1.358 3.774 7.271 1.00 1.84 H new ATOM 0 HE3 LYS A 26 1.758 5.282 6.471 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 -0.586 4.097 6.217 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 0.088 5.055 4.989 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 0.208 3.364 4.908 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.419 1.200 0.065 1.00 0.24 C HETATM 408 CB 4PH A 27 4.347 0.198 -0.387 1.00 0.29 C HETATM 409 CG 4PH A 27 4.836 -0.859 -1.338 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.305 -0.944 -2.615 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.813 -1.769 -0.962 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.735 -1.914 -3.497 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.245 -2.743 -1.842 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.706 -2.809 -3.106 1.00 0.44 C HETATM 415 C 4PH A 27 6.230 1.696 -1.127 1.00 0.18 C HETATM 416 C33 4PH A 27 6.136 -3.789 -3.987 1.00 0.52 C HETATM 417 O 4PH A 27 7.382 1.310 -1.295 1.00 0.20 O HETATM 418 N 4PH A 27 4.783 2.300 0.773 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.293 -4.420 -4.269 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.552 -3.320 -4.878 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.308 -1.972 -4.498 1.00 0.40 H new HETATM 0 HE1 4PH A 27 7.010 -3.456 -1.536 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.538 -0.235 -2.927 1.00 0.33 H new HETATM 0 HD1 4PH A 27 6.244 -1.715 0.038 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.931 -0.290 0.494 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.534 0.747 -0.862 1.00 0.29 H new HETATM 0 HA 4PH A 27 6.114 0.706 0.744 1.00 0.24 H new HETATM 0 H33 4PH A 27 6.901 -4.399 -3.507 1.00 0.52 H new HETATM 0 H 4PH A 27 3.771 2.309 0.897 1.00 0.25 H new ATOM 430 N GLN A 28 5.635 2.560 -1.939 1.00 0.18 N ATOM 431 CA GLN A 28 6.280 3.039 -3.157 1.00 0.23 C ATOM 432 C GLN A 28 7.557 3.814 -2.840 1.00 0.23 C ATOM 433 O GLN A 28 8.558 3.695 -3.548 1.00 0.31 O ATOM 434 CB GLN A 28 5.319 3.916 -3.966 1.00 0.32 C ATOM 435 CG GLN A 28 4.101 3.166 -4.502 1.00 0.39 C ATOM 436 CD GLN A 28 3.119 4.078 -5.209 1.00 1.11 C ATOM 437 OE1 GLN A 28 3.012 5.264 -4.890 1.00 1.85 O ATOM 438 NE2 GLN A 28 2.390 3.534 -6.169 1.00 1.75 N ATOM 0 H GLN A 28 4.704 2.945 -1.777 1.00 0.18 H new ATOM 0 HA GLN A 28 6.550 2.167 -3.753 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.979 4.740 -3.339 1.00 0.32 H new ATOM 0 HB3 GLN A 28 5.861 4.355 -4.804 1.00 0.32 H new ATOM 0 HG2 GLN A 28 4.432 2.390 -5.192 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.596 2.664 -3.677 1.00 0.39 H new ATOM 0 HE21 GLN A 28 2.509 2.548 -6.403 1.00 1.75 H new ATOM 0 HE22 GLN A 28 1.709 4.100 -6.675 1.00 1.75 H new ATOM 447 N LYS A 29 7.521 4.595 -1.770 1.00 0.23 N ATOM 448 CA LYS A 29 8.682 5.371 -1.356 1.00 0.30 C ATOM 449 C LYS A 29 9.776 4.454 -0.819 1.00 0.25 C ATOM 450 O LYS A 29 10.946 4.584 -1.180 1.00 0.31 O ATOM 451 CB LYS A 29 8.285 6.395 -0.290 1.00 0.43 C ATOM 452 CG LYS A 29 9.437 7.265 0.186 1.00 0.56 C ATOM 453 CD LYS A 29 8.992 8.230 1.271 1.00 1.39 C ATOM 454 CE LYS A 29 10.136 9.123 1.727 1.00 1.98 C ATOM 455 NZ LYS A 29 10.668 9.959 0.618 1.00 2.62 N ATOM 0 H LYS A 29 6.702 4.708 -1.173 1.00 0.23 H new ATOM 0 HA LYS A 29 9.068 5.901 -2.227 1.00 0.30 H new ATOM 0 HB2 LYS A 29 7.500 7.036 -0.690 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.862 5.869 0.566 1.00 0.43 H new ATOM 0 HG2 LYS A 29 10.239 6.633 0.566 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.844 7.825 -0.656 1.00 0.56 H new ATOM 0 HD2 LYS A 29 8.174 8.847 0.898 1.00 1.39 H new ATOM 0 HD3 LYS A 29 8.606 7.669 2.122 1.00 1.39 H new ATOM 0 HE2 LYS A 29 9.792 9.769 2.535 1.00 1.98 H new ATOM 0 HE3 LYS A 29 10.938 8.506 2.132 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 11.257 10.721 1.010 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 11.242 9.369 -0.017 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 9.877 10.373 0.085 1.00 2.62 H new ATOM 469 N ASP A 30 9.384 3.512 0.028 1.00 0.23 N ATOM 470 CA ASP A 30 10.341 2.605 0.656 1.00 0.30 C ATOM 471 C ASP A 30 10.917 1.624 -0.366 1.00 0.30 C ATOM 472 O ASP A 30 12.094 1.272 -0.303 1.00 0.38 O ATOM 473 CB ASP A 30 9.680 1.856 1.820 1.00 0.41 C ATOM 474 CG ASP A 30 10.625 0.908 2.529 1.00 0.55 C ATOM 475 OD1 ASP A 30 11.582 1.382 3.176 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.393 -0.314 2.475 1.00 0.67 O ATOM 0 H ASP A 30 8.413 3.354 0.297 1.00 0.23 H new ATOM 0 HA ASP A 30 11.167 3.197 1.051 1.00 0.30 H new ATOM 0 HB2 ASP A 30 9.295 2.580 2.538 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.825 1.294 1.444 1.00 0.41 H new ATOM 481 N LEU A 31 10.088 1.207 -1.321 1.00 0.26 N ATOM 482 CA LEU A 31 10.523 0.307 -2.385 1.00 0.35 C ATOM 483 C LEU A 31 11.581 0.995 -3.244 1.00 0.38 C ATOM 484 O LEU A 31 12.578 0.384 -3.634 1.00 0.47 O ATOM 485 CB LEU A 31 9.315 -0.102 -3.250 1.00 0.38 C ATOM 486 CG LEU A 31 9.429 -1.428 -4.018 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.480 -1.361 -5.115 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.737 -2.566 -3.064 1.00 1.09 C ATOM 0 H LEU A 31 9.107 1.480 -1.379 1.00 0.26 H new ATOM 0 HA LEU A 31 10.958 -0.590 -1.943 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.439 -0.158 -2.604 1.00 0.38 H new ATOM 0 HB3 LEU A 31 9.129 0.693 -3.972 1.00 0.38 H new ATOM 0 HG LEU A 31 8.467 -1.612 -4.496 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.527 -2.319 -5.632 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.215 -0.578 -5.825 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.452 -1.138 -4.675 1.00 0.71 H new ATOM 0 HD21 LEU A 31 9.815 -3.499 -3.623 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.680 -2.369 -2.555 1.00 1.09 H new ATOM 0 HD23 LEU A 31 8.938 -2.650 -2.328 1.00 1.09 H new ATOM 500 N ALA A 32 11.356 2.271 -3.525 1.00 0.38 N ATOM 501 CA ALA A 32 12.277 3.061 -4.327 1.00 0.47 C ATOM 502 C ALA A 32 13.648 3.140 -3.668 1.00 0.48 C ATOM 503 O ALA A 32 14.671 2.887 -4.305 1.00 0.59 O ATOM 504 CB ALA A 32 11.713 4.453 -4.549 1.00 0.54 C ATOM 0 H ALA A 32 10.535 2.784 -3.205 1.00 0.38 H new ATOM 0 HA ALA A 32 12.398 2.570 -5.293 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.410 5.036 -5.150 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.758 4.380 -5.069 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.565 4.943 -3.587 1.00 0.54 H new ATOM 510 N ASP A 33 13.656 3.475 -2.384 1.00 0.44 N ATOM 511 CA ASP A 33 14.899 3.589 -1.622 1.00 0.54 C ATOM 512 C ASP A 33 15.597 2.237 -1.494 1.00 0.58 C ATOM 513 O ASP A 33 16.825 2.149 -1.581 1.00 0.72 O ATOM 514 CB ASP A 33 14.620 4.173 -0.232 1.00 0.61 C ATOM 515 CG ASP A 33 15.829 4.107 0.682 1.00 0.77 C ATOM 516 OD1 ASP A 33 16.786 4.885 0.476 1.00 0.92 O ATOM 517 OD2 ASP A 33 15.826 3.284 1.621 1.00 0.82 O ATOM 0 H ASP A 33 12.814 3.674 -1.844 1.00 0.44 H new ATOM 0 HA ASP A 33 15.563 4.262 -2.164 1.00 0.54 H new ATOM 0 HB2 ASP A 33 14.303 5.211 -0.335 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.793 3.631 0.226 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.337 -0.159 -1.130 1.00 0.64 C HETATM 523 CB 4PH A 34 14.206 -1.111 -0.741 1.00 0.63 C HETATM 524 CG 4PH A 34 14.662 -2.498 -0.380 1.00 0.76 C HETATM 525 CD2 4PH A 34 15.307 -2.729 0.821 1.00 1.65 C HETATM 526 CD1 4PH A 34 14.430 -3.570 -1.230 1.00 1.21 C HETATM 527 CE2 4PH A 34 15.720 -4.000 1.170 1.00 1.77 C HETATM 528 CE1 4PH A 34 14.838 -4.845 -0.885 1.00 1.26 C HETATM 529 CZ 4PH A 34 15.478 -5.054 0.318 1.00 1.04 C HETATM 530 C 4PH A 34 16.019 -0.642 -2.408 1.00 0.74 C HETATM 531 C33 4PH A 34 15.866 -6.339 0.680 1.00 1.19 C HETATM 532 O 4PH A 34 17.088 -1.252 -2.363 1.00 1.40 O HETATM 533 N 4PH A 34 14.809 1.189 -1.297 1.00 0.53 N HETATM 0 H33B 4PH A 34 16.945 -6.364 0.832 1.00 1.19 H new HETATM 0 H33A 4PH A 34 15.363 -6.624 1.604 1.00 1.19 H new HETATM 0 HE2 4PH A 34 16.235 -4.168 2.116 1.00 1.77 H new HETATM 0 HE1 4PH A 34 14.655 -5.681 -1.561 1.00 1.26 H new HETATM 0 HD2 4PH A 34 15.492 -1.897 1.501 1.00 1.65 H new HETATM 0 HD1 4PH A 34 13.921 -3.405 -2.180 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.665 -0.687 0.105 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.501 -1.177 -1.570 1.00 0.63 H new HETATM 0 HA 4PH A 34 16.084 -0.143 -0.336 1.00 0.64 H new HETATM 0 H33 4PH A 34 15.595 -7.038 -0.112 1.00 1.19 H new HETATM 0 H 4PH A 34 13.815 1.369 -1.153 1.00 0.53 H new HETATM 545 N NH2 A 35 15.399 -0.367 -3.545 1.00 1.30 N TER 548 NH2 A 35