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 0A1 HN2 : A 20 0A1 N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 0A1 HN2 : A 27 0A1 N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 0A1 HN2 : A 34 0A1 N : A 33 ASP C :(H bumps) USER MOD Set 1.1: A 11 ASN : amide:sc= -0.165 X(o=-0.16,f=-0.15) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 16 LYS NZ :NH3+ -116:sc= 0.00102 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 52:sc= 0.0529 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+ -168:sc= 1.02 (180deg=0.734) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.837 X(o=-0.84,f=-0.49) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.34 K(o=-0.34,f=-1.1) USER MOD Single : A 29 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0297) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.393 -7.409 1.871 1.00 0.95 C HETATM 2 O ACE A 0 12.887 -6.408 2.394 1.00 0.95 O HETATM 3 CH3 ACE A 0 12.999 -8.767 2.094 1.00 1.17 C HETATM 0 H1 ACE A 0 12.263 -9.421 2.562 1.00 1.17 H new HETATM 0 H2 ACE A 0 13.305 -9.191 1.137 1.00 1.17 H new HETATM 0 H3 ACE A 0 13.869 -8.675 2.744 1.00 1.17 H new ATOM 7 N PRO A 1 11.312 -7.345 1.076 1.00 0.84 N ATOM 8 CA PRO A 1 10.539 -6.114 0.875 1.00 0.69 C ATOM 9 C PRO A 1 9.852 -5.646 2.161 1.00 0.57 C ATOM 10 O PRO A 1 9.789 -6.389 3.148 1.00 0.60 O ATOM 11 CB PRO A 1 9.485 -6.511 -0.169 1.00 0.75 C ATOM 12 CG PRO A 1 9.940 -7.802 -0.748 1.00 0.91 C ATOM 13 CD PRO A 1 10.751 -8.473 0.318 1.00 0.97 C ATOM 0 HA PRO A 1 11.175 -5.285 0.564 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.502 -6.615 0.291 1.00 0.75 H new ATOM 0 HB3 PRO A 1 9.396 -5.748 -0.942 1.00 0.75 H new ATOM 0 HG2 PRO A 1 9.090 -8.420 -1.038 1.00 0.91 H new ATOM 0 HG3 PRO A 1 10.536 -7.638 -1.646 1.00 0.91 H new ATOM 0 HD2 PRO A 1 10.135 -9.115 0.948 1.00 0.97 H new ATOM 0 HD3 PRO A 1 11.534 -9.101 -0.107 1.00 0.97 H new ATOM 21 N PRO A 2 9.323 -4.412 2.166 1.00 0.51 N ATOM 22 CA PRO A 2 8.613 -3.863 3.321 1.00 0.47 C ATOM 23 C PRO A 2 7.189 -4.393 3.428 1.00 0.42 C ATOM 24 O PRO A 2 6.750 -5.203 2.606 1.00 0.43 O ATOM 25 CB PRO A 2 8.616 -2.360 3.051 1.00 0.50 C ATOM 26 CG PRO A 2 8.683 -2.223 1.569 1.00 0.55 C ATOM 27 CD PRO A 2 9.381 -3.452 1.045 1.00 0.56 C ATOM 0 HA PRO A 2 9.084 -4.138 4.265 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.718 -1.888 3.449 1.00 0.50 H new ATOM 0 HB3 PRO A 2 9.468 -1.877 3.529 1.00 0.50 H new ATOM 0 HG2 PRO A 2 7.683 -2.136 1.144 1.00 0.55 H new ATOM 0 HG3 PRO A 2 9.227 -1.321 1.289 1.00 0.55 H new ATOM 0 HD2 PRO A 2 8.882 -3.845 0.159 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.411 -3.234 0.761 1.00 0.56 H new ATOM 35 N THR A 3 6.478 -3.933 4.443 1.00 0.45 N ATOM 36 CA THR A 3 5.113 -4.356 4.700 1.00 0.45 C ATOM 37 C THR A 3 4.172 -3.969 3.565 1.00 0.38 C ATOM 38 O THR A 3 3.718 -2.825 3.477 1.00 0.44 O ATOM 39 CB THR A 3 4.607 -3.748 6.019 1.00 0.57 C ATOM 40 OG1 THR A 3 5.038 -2.384 6.119 1.00 0.63 O ATOM 41 CG2 THR A 3 5.121 -4.533 7.213 1.00 0.70 C ATOM 0 H THR A 3 6.833 -3.253 5.115 1.00 0.45 H new ATOM 0 HA THR A 3 5.120 -5.443 4.774 1.00 0.45 H new ATOM 0 HB THR A 3 3.518 -3.792 6.021 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.789 -1.902 5.303 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.748 -4.082 8.133 1.00 0.70 H new ATOM 0 HG22 THR A 3 4.773 -5.564 7.148 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.211 -4.517 7.217 1.00 0.70 H new ATOM 49 N LYS A 4 3.907 -4.918 2.676 1.00 0.36 N ATOM 50 CA LYS A 4 2.973 -4.695 1.592 1.00 0.32 C ATOM 51 C LYS A 4 1.542 -4.686 2.123 1.00 0.30 C ATOM 52 O LYS A 4 1.136 -5.588 2.858 1.00 0.37 O ATOM 53 CB LYS A 4 3.141 -5.744 0.475 1.00 0.40 C ATOM 54 CG LYS A 4 2.716 -7.170 0.826 1.00 0.54 C ATOM 55 CD LYS A 4 3.826 -7.966 1.499 1.00 0.91 C ATOM 56 CE LYS A 4 3.448 -9.435 1.626 1.00 1.42 C ATOM 57 NZ LYS A 4 4.523 -10.238 2.265 1.00 1.96 N ATOM 0 H LYS A 4 4.328 -5.847 2.689 1.00 0.36 H new ATOM 0 HA LYS A 4 3.189 -3.720 1.155 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.567 -5.418 -0.392 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.189 -5.762 0.175 1.00 0.40 H new ATOM 0 HG2 LYS A 4 1.849 -7.134 1.486 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.404 -7.686 -0.082 1.00 0.54 H new ATOM 0 HD2 LYS A 4 4.746 -7.873 0.922 1.00 0.91 H new ATOM 0 HD3 LYS A 4 4.027 -7.552 2.487 1.00 0.91 H new ATOM 0 HE2 LYS A 4 2.533 -9.524 2.212 1.00 1.42 H new ATOM 0 HE3 LYS A 4 3.233 -9.840 0.637 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 4.222 -11.231 2.331 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 5.389 -10.176 1.693 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 4.711 -9.869 3.219 1.00 1.96 H new ATOM 71 N PRO A 5 0.772 -3.645 1.783 1.00 0.29 N ATOM 72 CA PRO A 5 -0.615 -3.515 2.226 1.00 0.33 C ATOM 73 C PRO A 5 -1.538 -4.513 1.535 1.00 0.33 C ATOM 74 O PRO A 5 -1.219 -5.028 0.456 1.00 0.42 O ATOM 75 CB PRO A 5 -0.983 -2.083 1.835 1.00 0.38 C ATOM 76 CG PRO A 5 -0.063 -1.728 0.720 1.00 0.44 C ATOM 77 CD PRO A 5 1.202 -2.507 0.950 1.00 0.36 C ATOM 0 HA PRO A 5 -0.723 -3.718 3.291 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -2.025 -2.017 1.521 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -0.860 -1.402 2.677 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.505 -1.981 -0.244 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.137 -0.657 0.708 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.641 -2.843 0.010 1.00 0.36 H new ATOM 0 HD3 PRO A 5 1.956 -1.904 1.456 1.00 0.36 H new ATOM 85 N THR A 6 -2.673 -4.786 2.166 1.00 0.41 N ATOM 86 CA THR A 6 -3.660 -5.697 1.611 1.00 0.48 C ATOM 87 C THR A 6 -4.231 -5.128 0.315 1.00 0.36 C ATOM 88 O THR A 6 -4.466 -3.925 0.201 1.00 0.34 O ATOM 89 CB THR A 6 -4.797 -5.978 2.621 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.750 -6.902 2.077 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.502 -4.692 3.029 1.00 0.74 C ATOM 0 H THR A 6 -2.932 -4.386 3.068 1.00 0.41 H new ATOM 0 HA THR A 6 -3.163 -6.643 1.396 1.00 0.48 H new ATOM 0 HB THR A 6 -4.342 -6.421 3.507 1.00 0.68 H new ATOM 0 HG1 THR A 6 -6.459 -7.066 2.734 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.296 -4.922 3.739 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.785 -4.015 3.493 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.931 -4.217 2.147 1.00 0.74 H new ATOM 99 N LYS A 7 -4.431 -5.995 -0.662 1.00 0.36 N ATOM 100 CA LYS A 7 -4.884 -5.563 -1.973 1.00 0.30 C ATOM 101 C LYS A 7 -6.393 -5.358 -1.986 1.00 0.28 C ATOM 102 O LYS A 7 -7.156 -6.229 -1.558 1.00 0.37 O ATOM 103 CB LYS A 7 -4.477 -6.583 -3.037 1.00 0.38 C ATOM 104 CG LYS A 7 -2.996 -6.920 -3.014 1.00 0.52 C ATOM 105 CD LYS A 7 -2.136 -5.669 -3.118 1.00 0.64 C ATOM 106 CE LYS A 7 -0.659 -5.995 -3.003 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.336 -6.644 -1.705 1.00 1.68 N ATOM 0 H LYS A 7 -4.287 -7.001 -0.573 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.409 -4.609 -2.201 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -5.052 -7.497 -2.892 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -4.738 -6.194 -4.021 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.757 -7.451 -2.093 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -2.762 -7.593 -3.839 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.327 -5.174 -4.070 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.417 -4.968 -2.332 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.367 -6.654 -3.821 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.076 -5.080 -3.107 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.696 -6.667 -1.576 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.770 -6.104 -0.929 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -0.707 -7.616 -1.701 1.00 1.68 H new ATOM 121 N PRO A 8 -6.841 -4.195 -2.471 1.00 0.30 N ATOM 122 CA PRO A 8 -8.258 -3.865 -2.548 1.00 0.36 C ATOM 123 C PRO A 8 -8.959 -4.548 -3.720 1.00 0.28 C ATOM 124 O PRO A 8 -8.994 -4.025 -4.835 1.00 0.35 O ATOM 125 CB PRO A 8 -8.258 -2.351 -2.730 1.00 0.55 C ATOM 126 CG PRO A 8 -6.970 -2.042 -3.406 1.00 0.73 C ATOM 127 CD PRO A 8 -5.988 -3.096 -2.968 1.00 0.37 C ATOM 0 HA PRO A 8 -8.801 -4.203 -1.665 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.107 -2.026 -3.332 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -8.333 -1.839 -1.771 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.090 -2.051 -4.489 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -6.618 -1.047 -3.132 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -5.358 -3.423 -3.795 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.323 -2.723 -2.189 1.00 0.37 H new ATOM 135 N GLY A 9 -9.478 -5.737 -3.469 1.00 0.31 N ATOM 136 CA GLY A 9 -10.267 -6.427 -4.466 1.00 0.37 C ATOM 137 C GLY A 9 -11.743 -6.302 -4.182 1.00 0.47 C ATOM 138 O GLY A 9 -12.472 -5.598 -4.880 1.00 0.51 O ATOM 0 H GLY A 9 -9.367 -6.240 -2.588 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.049 -6.018 -5.452 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -9.987 -7.480 -4.489 1.00 0.37 H new ATOM 142 N ASP A 10 -12.174 -6.980 -3.137 1.00 0.62 N ATOM 143 CA ASP A 10 -13.557 -6.904 -2.682 1.00 0.82 C ATOM 144 C ASP A 10 -13.716 -5.765 -1.688 1.00 0.85 C ATOM 145 O ASP A 10 -14.794 -5.192 -1.533 1.00 1.09 O ATOM 146 CB ASP A 10 -13.983 -8.225 -2.039 1.00 1.05 C ATOM 147 CG ASP A 10 -15.391 -8.170 -1.479 1.00 1.81 C ATOM 148 OD1 ASP A 10 -15.543 -7.937 -0.263 1.00 2.41 O ATOM 149 OD2 ASP A 10 -16.351 -8.355 -2.255 1.00 2.32 O ATOM 0 H ASP A 10 -11.583 -7.597 -2.579 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.197 -6.716 -3.544 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -13.921 -9.023 -2.779 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.287 -8.477 -1.239 1.00 1.05 H new ATOM 154 N ASN A 11 -12.618 -5.428 -1.039 1.00 0.71 N ATOM 155 CA ASN A 11 -12.599 -4.358 -0.053 1.00 0.81 C ATOM 156 C ASN A 11 -12.120 -3.072 -0.714 1.00 0.62 C ATOM 157 O ASN A 11 -11.655 -2.148 -0.051 1.00 0.71 O ATOM 158 CB ASN A 11 -11.688 -4.734 1.120 1.00 1.00 C ATOM 159 CG ASN A 11 -12.110 -4.107 2.442 1.00 1.72 C ATOM 160 OD1 ASN A 11 -11.933 -4.706 3.504 1.00 2.31 O ATOM 161 ND2 ASN A 11 -12.649 -2.897 2.401 1.00 2.49 N ATOM 0 H ASN A 11 -11.716 -5.884 -1.178 1.00 0.71 H new ATOM 0 HA ASN A 11 -13.606 -4.205 0.336 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -11.677 -5.819 1.228 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -10.668 -4.427 0.890 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -12.931 -2.435 3.265 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -12.782 -2.428 1.505 1.00 2.49 H new ATOM 168 N ALA A 12 -12.249 -3.026 -2.037 1.00 0.42 N ATOM 169 CA ALA A 12 -11.781 -1.894 -2.832 1.00 0.31 C ATOM 170 C ALA A 12 -12.688 -0.676 -2.687 1.00 0.32 C ATOM 171 O ALA A 12 -12.602 0.267 -3.474 1.00 0.40 O ATOM 172 CB ALA A 12 -11.680 -2.292 -4.292 1.00 0.32 C ATOM 0 H ALA A 12 -12.679 -3.769 -2.587 1.00 0.42 H new ATOM 0 HA ALA A 12 -10.796 -1.616 -2.457 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.330 -1.442 -4.878 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -10.977 -3.118 -4.396 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.660 -2.603 -4.653 1.00 0.32 H new ATOM 178 N THR A 13 -13.555 -0.710 -1.688 1.00 0.36 N ATOM 179 CA THR A 13 -14.413 0.416 -1.369 1.00 0.43 C ATOM 180 C THR A 13 -13.576 1.656 -1.079 1.00 0.33 C ATOM 181 O THR A 13 -12.443 1.547 -0.604 1.00 0.24 O ATOM 182 CB THR A 13 -15.296 0.092 -0.149 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.496 -0.482 0.894 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.411 -0.866 -0.527 1.00 0.74 C ATOM 0 H THR A 13 -13.683 -1.517 -1.078 1.00 0.36 H new ATOM 0 HA THR A 13 -15.053 0.611 -2.229 1.00 0.43 H new ATOM 0 HB THR A 13 -15.744 1.020 0.206 1.00 0.56 H new ATOM 0 HG1 THR A 13 -15.063 -0.684 1.667 1.00 0.59 H new ATOM 0 HG21 THR A 13 -17.021 -1.079 0.351 1.00 0.74 H new ATOM 0 HG22 THR A 13 -17.033 -0.414 -1.299 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.981 -1.794 -0.905 1.00 0.74 H new ATOM 192 N PRO A 14 -14.128 2.850 -1.345 1.00 0.40 N ATOM 193 CA PRO A 14 -13.401 4.115 -1.179 1.00 0.38 C ATOM 194 C PRO A 14 -12.906 4.311 0.250 1.00 0.30 C ATOM 195 O PRO A 14 -12.004 5.109 0.507 1.00 0.32 O ATOM 196 CB PRO A 14 -14.434 5.187 -1.545 1.00 0.52 C ATOM 197 CG PRO A 14 -15.760 4.507 -1.513 1.00 0.68 C ATOM 198 CD PRO A 14 -15.505 3.060 -1.818 1.00 0.56 C ATOM 0 HA PRO A 14 -12.506 4.151 -1.800 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.403 6.016 -0.838 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -14.232 5.603 -2.532 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.230 4.620 -0.536 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -16.438 4.944 -2.246 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.211 2.410 -1.301 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.600 2.851 -2.884 1.00 0.56 H new ATOM 206 N GLU A 15 -13.496 3.560 1.170 1.00 0.34 N ATOM 207 CA GLU A 15 -13.101 3.590 2.565 1.00 0.38 C ATOM 208 C GLU A 15 -11.662 3.111 2.715 1.00 0.32 C ATOM 209 O GLU A 15 -10.801 3.824 3.228 1.00 0.39 O ATOM 210 CB GLU A 15 -14.016 2.683 3.382 1.00 0.53 C ATOM 211 CG GLU A 15 -15.494 2.847 3.066 1.00 0.69 C ATOM 212 CD GLU A 15 -16.361 1.912 3.879 1.00 1.65 C ATOM 213 OE1 GLU A 15 -17.115 2.401 4.745 1.00 1.97 O ATOM 214 OE2 GLU A 15 -16.283 0.681 3.666 1.00 2.44 O ATOM 0 H GLU A 15 -14.260 2.915 0.967 1.00 0.34 H new ATOM 0 HA GLU A 15 -13.180 4.615 2.927 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -13.731 1.645 3.208 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.857 2.884 4.442 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -15.793 3.877 3.260 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.659 2.662 2.005 1.00 0.69 H new ATOM 221 N LYS A 16 -11.412 1.898 2.244 1.00 0.27 N ATOM 222 CA LYS A 16 -10.117 1.265 2.420 1.00 0.26 C ATOM 223 C LYS A 16 -9.194 1.570 1.249 1.00 0.19 C ATOM 224 O LYS A 16 -7.974 1.510 1.380 1.00 0.25 O ATOM 225 CB LYS A 16 -10.296 -0.238 2.570 1.00 0.30 C ATOM 226 CG LYS A 16 -9.152 -0.922 3.300 1.00 0.44 C ATOM 227 CD LYS A 16 -9.508 -2.353 3.649 1.00 1.16 C ATOM 228 CE LYS A 16 -8.459 -2.997 4.534 1.00 1.17 C ATOM 229 NZ LYS A 16 -8.906 -4.320 5.039 1.00 1.80 N ATOM 0 H LYS A 16 -12.092 1.333 1.736 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.657 1.666 3.323 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.225 -0.432 3.107 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.401 -0.683 1.580 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -8.258 -0.908 2.677 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -8.915 -0.370 4.210 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -10.473 -2.374 4.156 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -9.616 -2.934 2.733 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -7.532 -3.116 3.973 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -8.240 -2.341 5.376 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -8.995 -4.284 6.075 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -9.828 -4.558 4.620 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -8.208 -5.045 4.777 1.00 1.80 H new ATOM 243 N LEU A 17 -9.783 1.899 0.108 1.00 0.14 N ATOM 244 CA LEU A 17 -9.015 2.218 -1.088 1.00 0.13 C ATOM 245 C LEU A 17 -8.097 3.413 -0.840 1.00 0.15 C ATOM 246 O LEU A 17 -6.936 3.409 -1.248 1.00 0.19 O ATOM 247 CB LEU A 17 -9.966 2.509 -2.251 1.00 0.18 C ATOM 248 CG LEU A 17 -9.309 2.802 -3.601 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.549 1.590 -4.115 1.00 0.30 C ATOM 250 CD2 LEU A 17 -10.361 3.233 -4.606 1.00 0.36 C ATOM 0 H LEU A 17 -10.794 1.952 -0.015 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.392 1.360 -1.342 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.632 1.654 -2.372 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.588 3.362 -1.980 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.593 3.612 -3.465 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -8.093 1.827 -5.076 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.771 1.318 -3.401 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -9.237 0.754 -4.237 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.885 3.440 -5.565 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -11.094 2.436 -4.729 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.860 4.133 -4.247 1.00 0.36 H new ATOM 262 N ALA A 18 -8.617 4.423 -0.152 1.00 0.16 N ATOM 263 CA ALA A 18 -7.824 5.596 0.196 1.00 0.21 C ATOM 264 C ALA A 18 -6.765 5.240 1.236 1.00 0.20 C ATOM 265 O ALA A 18 -5.648 5.755 1.203 1.00 0.23 O ATOM 266 CB ALA A 18 -8.726 6.707 0.709 1.00 0.27 C ATOM 0 H ALA A 18 -9.583 4.453 0.175 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.314 5.949 -0.701 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -8.122 7.577 0.965 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.444 6.979 -0.065 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.260 6.362 1.595 1.00 0.27 H new ATOM 272 N LYS A 19 -7.116 4.338 2.146 1.00 0.19 N ATOM 273 CA LYS A 19 -6.189 3.890 3.177 1.00 0.22 C ATOM 274 C LYS A 19 -5.047 3.100 2.542 1.00 0.22 C ATOM 275 O LYS A 19 -3.891 3.212 2.955 1.00 0.27 O ATOM 276 CB LYS A 19 -6.925 3.038 4.217 1.00 0.29 C ATOM 277 CG LYS A 19 -6.091 2.711 5.445 1.00 0.43 C ATOM 278 CD LYS A 19 -6.909 1.970 6.491 1.00 1.34 C ATOM 279 CE LYS A 19 -6.111 1.750 7.768 1.00 1.73 C ATOM 280 NZ LYS A 19 -6.934 1.124 8.838 1.00 2.54 N ATOM 0 H LYS A 19 -8.037 3.903 2.190 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.770 4.760 3.683 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.826 3.564 4.531 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.246 2.107 3.749 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -5.234 2.103 5.153 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.697 3.632 5.875 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -7.812 2.537 6.718 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -7.229 1.008 6.090 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -5.251 1.115 7.554 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -5.722 2.705 8.122 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -6.353 0.992 9.690 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -7.741 1.741 9.061 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -7.285 0.201 8.511 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.385 2.320 1.522 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.401 1.583 0.739 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.116 0.719 -0.308 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.193 -0.029 -1.251 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.041 0.375 -2.572 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.209 -0.307 -3.436 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.512 -1.414 -2.988 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.670 -2.109 -3.843 1.00 0.48 O HETATM 302 CM 0A1 A 20 -2.335 -2.364 -5.089 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.646 -1.830 -1.681 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.483 -1.141 -0.824 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.439 2.556 0.065 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.226 2.359 0.080 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -3.231 -2.958 -4.908 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -2.614 -1.418 -5.553 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.666 -2.910 -5.754 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.749 -0.003 0.208 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.775 1.357 -0.897 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.380 2.209 1.325 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -2.094 -2.699 -1.324 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.102 0.026 -4.468 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.587 -1.478 0.207 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -4.589 1.246 -2.932 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.828 0.931 1.398 1.00 0.22 H new ATOM 318 N GLN A 21 -3.995 3.622 -0.501 1.00 0.21 N ATOM 319 CA GLN A 21 -3.197 4.671 -1.127 1.00 0.26 C ATOM 320 C GLN A 21 -2.266 5.316 -0.108 1.00 0.29 C ATOM 321 O GLN A 21 -1.085 5.540 -0.373 1.00 0.34 O ATOM 322 CB GLN A 21 -4.111 5.739 -1.720 1.00 0.27 C ATOM 323 CG GLN A 21 -4.982 5.236 -2.854 1.00 0.30 C ATOM 324 CD GLN A 21 -5.949 6.290 -3.354 1.00 1.32 C ATOM 325 OE1 GLN A 21 -5.666 7.488 -3.302 1.00 1.99 O ATOM 326 NE2 GLN A 21 -7.099 5.853 -3.835 1.00 1.78 N ATOM 0 H GLN A 21 -5.001 3.783 -0.539 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.600 4.219 -1.919 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.750 6.136 -0.931 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.501 6.566 -2.082 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -4.347 4.910 -3.678 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.542 4.363 -2.518 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -7.294 4.852 -3.860 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -7.792 6.516 -4.181 1.00 1.78 H new ATOM 335 N ALA A 22 -2.815 5.612 1.059 1.00 0.27 N ATOM 336 CA ALA A 22 -2.054 6.229 2.135 1.00 0.33 C ATOM 337 C ALA A 22 -0.949 5.300 2.637 1.00 0.31 C ATOM 338 O ALA A 22 0.108 5.758 3.077 1.00 0.34 O ATOM 339 CB ALA A 22 -2.983 6.618 3.276 1.00 0.38 C ATOM 0 H ALA A 22 -3.793 5.433 1.287 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.579 7.128 1.743 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.404 7.079 4.076 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.728 7.326 2.913 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.484 5.728 3.657 1.00 0.38 H new ATOM 345 N ASP A 23 -1.195 3.998 2.563 1.00 0.28 N ATOM 346 CA ASP A 23 -0.220 3.008 3.010 1.00 0.28 C ATOM 347 C ASP A 23 0.882 2.858 1.970 1.00 0.24 C ATOM 348 O ASP A 23 2.042 2.632 2.307 1.00 0.24 O ATOM 349 CB ASP A 23 -0.893 1.655 3.259 1.00 0.30 C ATOM 350 CG ASP A 23 -0.029 0.719 4.084 1.00 0.36 C ATOM 351 OD1 ASP A 23 -0.313 0.524 5.283 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.955 0.174 3.532 1.00 0.55 O ATOM 0 H ASP A 23 -2.061 3.602 2.198 1.00 0.28 H new ATOM 0 HA ASP A 23 0.215 3.353 3.948 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.842 1.814 3.771 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.121 1.185 2.302 1.00 0.30 H new ATOM 357 N LEU A 24 0.511 3.016 0.700 1.00 0.24 N ATOM 358 CA LEU A 24 1.475 2.965 -0.391 1.00 0.22 C ATOM 359 C LEU A 24 2.521 4.056 -0.233 1.00 0.23 C ATOM 360 O LEU A 24 3.664 3.892 -0.642 1.00 0.22 O ATOM 361 CB LEU A 24 0.782 3.120 -1.745 1.00 0.26 C ATOM 362 CG LEU A 24 -0.124 1.961 -2.155 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.722 2.230 -3.524 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.647 0.651 -2.158 1.00 0.27 C ATOM 0 H LEU A 24 -0.451 3.180 0.404 1.00 0.24 H new ATOM 0 HA LEU A 24 1.962 1.990 -0.354 1.00 0.22 H new ATOM 0 HB2 LEU A 24 0.188 4.034 -1.727 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.546 3.251 -2.512 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.932 1.876 -1.428 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.367 1.399 -3.809 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.308 3.149 -3.491 1.00 0.32 H new ATOM 0 HD13 LEU A 24 0.078 2.336 -4.256 1.00 0.32 H new ATOM 0 HD21 LEU A 24 -0.017 -0.161 -2.453 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.475 0.718 -2.864 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.037 0.456 -1.159 1.00 0.27 H new ATOM 376 N ALA A 25 2.124 5.160 0.385 1.00 0.26 N ATOM 377 CA ALA A 25 3.035 6.266 0.638 1.00 0.30 C ATOM 378 C ALA A 25 4.169 5.833 1.558 1.00 0.28 C ATOM 379 O ALA A 25 5.261 6.399 1.533 1.00 0.33 O ATOM 380 CB ALA A 25 2.277 7.438 1.235 1.00 0.37 C ATOM 0 H ALA A 25 1.173 5.313 0.721 1.00 0.26 H new ATOM 0 HA ALA A 25 3.473 6.579 -0.310 1.00 0.30 H new ATOM 0 HB1 ALA A 25 2.967 8.261 1.421 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.503 7.763 0.539 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.815 7.132 2.174 1.00 0.37 H new ATOM 386 N LYS A 26 3.894 4.829 2.371 1.00 0.26 N ATOM 387 CA LYS A 26 4.892 4.250 3.250 1.00 0.28 C ATOM 388 C LYS A 26 5.597 3.089 2.556 1.00 0.22 C ATOM 389 O LYS A 26 6.828 3.007 2.539 1.00 0.22 O ATOM 390 CB LYS A 26 4.235 3.756 4.537 1.00 0.38 C ATOM 391 CG LYS A 26 3.553 4.851 5.339 1.00 0.49 C ATOM 392 CD LYS A 26 2.929 4.306 6.613 1.00 1.26 C ATOM 393 CE LYS A 26 3.974 3.698 7.539 1.00 1.78 C ATOM 394 NZ LYS A 26 3.360 3.121 8.761 1.00 2.48 N ATOM 0 H LYS A 26 2.974 4.393 2.440 1.00 0.26 H new ATOM 0 HA LYS A 26 5.627 5.017 3.494 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.500 2.990 4.288 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.992 3.280 5.160 1.00 0.38 H new ATOM 0 HG2 LYS A 26 4.279 5.624 5.591 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.783 5.323 4.729 1.00 0.49 H new ATOM 0 HD2 LYS A 26 2.405 5.108 7.133 1.00 1.26 H new ATOM 0 HD3 LYS A 26 2.185 3.551 6.359 1.00 1.26 H new ATOM 0 HE2 LYS A 26 4.523 2.921 7.007 1.00 1.78 H new ATOM 0 HE3 LYS A 26 4.697 4.463 7.822 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 4.104 2.717 9.366 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 2.857 3.867 9.282 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 2.688 2.374 8.492 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.795 2.204 1.977 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.297 0.998 1.331 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.124 0.143 0.846 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.538 -1.080 0.057 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.195 -1.215 -1.281 1.00 1.04 C HETATM 413 CE1 0A1 A 27 4.567 -2.327 -2.002 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.299 -3.330 -1.391 1.00 0.33 C HETATM 415 OH 0A1 A 27 5.683 -4.458 -2.098 1.00 0.42 O HETATM 416 CM 0A1 A 27 4.822 -4.662 -3.231 1.00 0.78 C HETATM 417 CE2 0A1 A 27 5.656 -3.212 -0.066 1.00 1.02 C HETATM 418 CD2 0A1 A 27 5.275 -2.094 0.650 1.00 1.06 C HETATM 419 C 0A1 A 27 6.225 1.326 0.166 1.00 0.15 C HETATM 420 O 0A1 A 27 7.362 0.864 0.126 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 3.795 -4.792 -2.889 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 4.877 -3.796 -3.891 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 5.140 -5.552 -3.774 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.539 -0.175 1.709 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.471 0.758 0.227 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.790 2.365 2.047 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 6.237 -3.998 0.416 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 4.286 -2.417 -3.051 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 5.558 -2.007 1.699 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 3.621 -0.427 -1.769 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.877 0.440 2.066 1.00 0.19 H new ATOM 432 N GLN A 28 5.737 2.130 -0.773 1.00 0.15 N ATOM 433 CA GLN A 28 6.501 2.466 -1.971 1.00 0.22 C ATOM 434 C GLN A 28 7.753 3.254 -1.614 1.00 0.27 C ATOM 435 O GLN A 28 8.781 3.136 -2.279 1.00 0.36 O ATOM 436 CB GLN A 28 5.636 3.261 -2.950 1.00 0.27 C ATOM 437 CG GLN A 28 4.427 2.488 -3.449 1.00 0.37 C ATOM 438 CD GLN A 28 3.518 3.319 -4.332 1.00 0.45 C ATOM 439 OE1 GLN A 28 3.415 4.538 -4.173 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.843 2.664 -5.260 1.00 0.38 N ATOM 0 H GLN A 28 4.814 2.562 -0.728 1.00 0.15 H new ATOM 0 HA GLN A 28 6.808 1.536 -2.449 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.298 4.177 -2.465 1.00 0.27 H new ATOM 0 HB3 GLN A 28 6.245 3.559 -3.803 1.00 0.27 H new ATOM 0 HG2 GLN A 28 4.765 1.614 -4.005 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.859 2.121 -2.594 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.958 1.655 -5.358 1.00 0.38 H new ATOM 0 HE22 GLN A 28 2.207 3.167 -5.879 1.00 0.38 H new ATOM 449 N LYS A 29 7.666 4.037 -0.546 1.00 0.26 N ATOM 450 CA LYS A 29 8.787 4.826 -0.076 1.00 0.36 C ATOM 451 C LYS A 29 9.950 3.917 0.306 1.00 0.43 C ATOM 452 O LYS A 29 11.074 4.074 -0.183 1.00 0.55 O ATOM 453 CB LYS A 29 8.358 5.649 1.135 1.00 0.38 C ATOM 454 CG LYS A 29 9.350 6.724 1.520 1.00 0.53 C ATOM 455 CD LYS A 29 9.054 7.301 2.899 1.00 0.84 C ATOM 456 CE LYS A 29 7.640 7.856 3.004 1.00 1.50 C ATOM 457 NZ LYS A 29 7.390 8.949 2.028 1.00 2.36 N ATOM 0 H LYS A 29 6.819 4.140 0.013 1.00 0.26 H new ATOM 0 HA LYS A 29 9.111 5.493 -0.875 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.395 6.114 0.925 1.00 0.38 H new ATOM 0 HB3 LYS A 29 8.211 4.981 1.984 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.358 6.309 1.508 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.326 7.523 0.779 1.00 0.53 H new ATOM 0 HD2 LYS A 29 9.194 6.526 3.652 1.00 0.84 H new ATOM 0 HD3 LYS A 29 9.770 8.093 3.120 1.00 0.84 H new ATOM 0 HE2 LYS A 29 6.923 7.052 2.838 1.00 1.50 H new ATOM 0 HE3 LYS A 29 7.472 8.229 4.015 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 6.439 9.341 2.182 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 8.099 9.699 2.158 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 7.457 8.573 1.061 1.00 2.36 H new ATOM 471 N ASP A 30 9.666 2.966 1.186 1.00 0.41 N ATOM 472 CA ASP A 30 10.669 2.010 1.632 1.00 0.52 C ATOM 473 C ASP A 30 11.059 1.078 0.490 1.00 0.49 C ATOM 474 O ASP A 30 12.220 0.708 0.348 1.00 0.61 O ATOM 475 CB ASP A 30 10.145 1.197 2.816 1.00 0.57 C ATOM 476 CG ASP A 30 11.262 0.541 3.604 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.754 -0.528 3.193 1.00 0.75 O ATOM 478 OD2 ASP A 30 11.657 1.102 4.649 1.00 0.94 O ATOM 0 H ASP A 30 8.746 2.836 1.606 1.00 0.41 H new ATOM 0 HA ASP A 30 11.552 2.563 1.952 1.00 0.52 H new ATOM 0 HB2 ASP A 30 9.572 1.849 3.476 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.461 0.430 2.453 1.00 0.57 H new ATOM 483 N LEU A 31 10.075 0.719 -0.329 1.00 0.37 N ATOM 484 CA LEU A 31 10.289 -0.179 -1.459 1.00 0.41 C ATOM 485 C LEU A 31 11.257 0.436 -2.469 1.00 0.58 C ATOM 486 O LEU A 31 12.077 -0.263 -3.061 1.00 0.65 O ATOM 487 CB LEU A 31 8.952 -0.489 -2.144 1.00 0.39 C ATOM 488 CG LEU A 31 8.983 -1.598 -3.200 1.00 0.55 C ATOM 489 CD1 LEU A 31 9.102 -2.965 -2.547 1.00 1.16 C ATOM 490 CD2 LEU A 31 7.741 -1.529 -4.076 1.00 1.33 C ATOM 0 H LEU A 31 9.112 1.040 -0.229 1.00 0.37 H new ATOM 0 HA LEU A 31 10.725 -1.104 -1.081 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.228 -0.764 -1.377 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.586 0.424 -2.614 1.00 0.39 H new ATOM 0 HG LEU A 31 9.860 -1.447 -3.829 1.00 0.55 H new ATOM 0 HD11 LEU A 31 9.122 -3.736 -3.317 1.00 1.16 H new ATOM 0 HD12 LEU A 31 10.022 -3.011 -1.964 1.00 1.16 H new ATOM 0 HD13 LEU A 31 8.248 -3.130 -1.891 1.00 1.16 H new ATOM 0 HD21 LEU A 31 7.777 -2.323 -4.822 1.00 1.33 H new ATOM 0 HD22 LEU A 31 6.852 -1.652 -3.457 1.00 1.33 H new ATOM 0 HD23 LEU A 31 7.703 -0.562 -4.577 1.00 1.33 H new ATOM 502 N ALA A 32 11.146 1.743 -2.669 1.00 0.66 N ATOM 503 CA ALA A 32 12.060 2.469 -3.546 1.00 0.86 C ATOM 504 C ALA A 32 13.479 2.445 -2.987 1.00 0.94 C ATOM 505 O ALA A 32 14.455 2.361 -3.734 1.00 1.08 O ATOM 506 CB ALA A 32 11.589 3.903 -3.732 1.00 0.96 C ATOM 0 H ALA A 32 10.430 2.325 -2.235 1.00 0.66 H new ATOM 0 HA ALA A 32 12.066 1.975 -4.517 1.00 0.86 H new ATOM 0 HB1 ALA A 32 12.281 4.431 -4.388 1.00 0.96 H new ATOM 0 HB2 ALA A 32 10.594 3.904 -4.177 1.00 0.96 H new ATOM 0 HB3 ALA A 32 11.554 4.403 -2.764 1.00 0.96 H new ATOM 512 N ASP A 33 13.581 2.522 -1.669 1.00 0.91 N ATOM 513 CA ASP A 33 14.870 2.460 -0.988 1.00 1.06 C ATOM 514 C ASP A 33 15.432 1.043 -1.045 1.00 1.02 C ATOM 515 O ASP A 33 16.636 0.840 -1.197 1.00 1.18 O ATOM 516 CB ASP A 33 14.713 2.918 0.464 1.00 1.12 C ATOM 517 CG ASP A 33 15.964 2.703 1.291 1.00 1.31 C ATOM 518 OD1 ASP A 33 16.933 3.463 1.108 1.00 1.46 O ATOM 519 OD2 ASP A 33 15.986 1.769 2.119 1.00 1.38 O ATOM 0 H ASP A 33 12.782 2.628 -1.044 1.00 0.91 H new ATOM 0 HA ASP A 33 15.570 3.126 -1.492 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.451 3.976 0.479 1.00 1.12 H new ATOM 0 HB3 ASP A 33 13.884 2.378 0.922 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.537 0.072 -0.931 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.894 -1.333 -1.044 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.667 -2.199 -0.768 1.00 0.66 C HETATM 527 CG 0A1 A 34 13.917 -3.678 -0.938 1.00 0.70 C HETATM 528 CD1 0A1 A 34 14.777 -4.356 -0.086 1.00 1.27 C HETATM 529 CE1 0A1 A 34 15.016 -5.704 -0.241 1.00 1.35 C HETATM 530 CZ 0A1 A 34 14.390 -6.399 -1.264 1.00 0.94 C HETATM 531 OH 0A1 A 34 14.610 -7.759 -1.447 1.00 1.11 O HETATM 532 CM 0A1 A 34 15.798 -8.194 -0.766 1.00 1.53 C HETATM 533 CE2 0A1 A 34 13.528 -5.743 -2.117 1.00 1.52 C HETATM 534 CD2 0A1 A 34 13.297 -4.393 -1.953 1.00 1.45 C HETATM 535 C 0A1 A 34 15.457 -1.638 -2.432 1.00 0.88 C HETATM 536 O 0A1 A 34 16.541 -2.203 -2.567 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 16.659 -7.649 -1.153 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 15.697 -8.001 0.302 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 15.941 -9.262 -0.930 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 13.323 -2.012 0.249 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.862 -1.896 -1.437 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.580 0.338 -0.697 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 13.031 -6.289 -2.918 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 15.694 -6.221 0.438 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 12.616 -3.879 -2.632 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 15.272 -3.813 0.719 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.665 -1.559 -0.308 1.00 0.82 H new HETATM 548 N NH2 A 35 14.723 -1.249 -3.462 1.00 1.14 N TER 551 NH2 A 35