USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 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 Single : A 3 THR OG1 : rot 46:sc= 0.104 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+ 164:sc= -0.0685 (180deg=-0.345) USER MOD Single : A 11 ASN : amide:sc= -0.933 K(o=-0.93,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00626 USER MOD Single : A 16 LYS NZ :NH3+ 137:sc= -0.089 (180deg=-0.62) USER MOD Single : A 19 LYS NZ :NH3+ 170:sc= -0.133 (180deg=-0.228) USER MOD Single : A 21 GLN : amide:sc= -0.144 K(o=-0.14,f=-0.73) USER MOD Single : A 26 LYS NZ :NH3+ -164:sc= -0.081 (180deg=-0.39) USER MOD Single : A 28 GLN : amide:sc= -0.0421 K(o=-0.042,f=-0.96) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 11.506 -8.190 1.521 1.00 0.95 C HETATM 2 O ACE A 0 12.154 -7.235 1.952 1.00 0.95 O HETATM 3 CH3 ACE A 0 12.002 -9.597 1.707 1.00 1.17 C HETATM 0 H1 ACE A 0 11.271 -10.168 2.279 1.00 1.17 H new HETATM 0 H2 ACE A 0 12.146 -10.064 0.733 1.00 1.17 H new HETATM 0 H3 ACE A 0 12.950 -9.580 2.245 1.00 1.17 H new ATOM 7 N PRO A 1 10.343 -8.029 0.869 1.00 0.84 N ATOM 8 CA PRO A 1 9.683 -6.726 0.744 1.00 0.69 C ATOM 9 C PRO A 1 9.287 -6.158 2.107 1.00 0.57 C ATOM 10 O PRO A 1 9.255 -6.884 3.102 1.00 0.60 O ATOM 11 CB PRO A 1 8.426 -7.029 -0.084 1.00 0.75 C ATOM 12 CG PRO A 1 8.662 -8.355 -0.717 1.00 0.91 C ATOM 13 CD PRO A 1 9.576 -9.102 0.209 1.00 0.97 C ATOM 0 HA PRO A 1 10.336 -5.982 0.288 1.00 0.69 H new ATOM 0 HB2 PRO A 1 7.538 -7.051 0.548 1.00 0.75 H new ATOM 0 HB3 PRO A 1 8.261 -6.260 -0.839 1.00 0.75 H new ATOM 0 HG2 PRO A 1 7.724 -8.893 -0.856 1.00 0.91 H new ATOM 0 HG3 PRO A 1 9.114 -8.241 -1.702 1.00 0.91 H new ATOM 0 HD2 PRO A 1 9.018 -9.699 0.930 1.00 0.97 H new ATOM 0 HD3 PRO A 1 10.228 -9.786 -0.335 1.00 0.97 H new ATOM 21 N PRO A 2 8.990 -4.853 2.178 1.00 0.51 N ATOM 22 CA PRO A 2 8.459 -4.237 3.395 1.00 0.47 C ATOM 23 C PRO A 2 7.052 -4.739 3.684 1.00 0.42 C ATOM 24 O PRO A 2 6.506 -5.536 2.917 1.00 0.43 O ATOM 25 CB PRO A 2 8.434 -2.737 3.070 1.00 0.50 C ATOM 26 CG PRO A 2 9.237 -2.572 1.825 1.00 0.55 C ATOM 27 CD PRO A 2 9.150 -3.877 1.093 1.00 0.56 C ATOM 0 HA PRO A 2 9.056 -4.471 4.276 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.412 -2.386 2.924 1.00 0.50 H new ATOM 0 HB3 PRO A 2 8.858 -2.154 3.888 1.00 0.50 H new ATOM 0 HG2 PRO A 2 8.846 -1.757 1.215 1.00 0.55 H new ATOM 0 HG3 PRO A 2 10.273 -2.326 2.060 1.00 0.55 H new ATOM 0 HD2 PRO A 2 8.306 -3.898 0.404 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.047 -4.071 0.505 1.00 0.56 H new ATOM 35 N THR A 3 6.472 -4.289 4.786 1.00 0.45 N ATOM 36 CA THR A 3 5.098 -4.628 5.110 1.00 0.45 C ATOM 37 C THR A 3 4.169 -4.200 3.980 1.00 0.38 C ATOM 38 O THR A 3 3.897 -3.012 3.806 1.00 0.44 O ATOM 39 CB THR A 3 4.659 -3.962 6.424 1.00 0.57 C ATOM 40 OG1 THR A 3 5.114 -2.602 6.456 1.00 0.63 O ATOM 41 CG2 THR A 3 5.200 -4.719 7.627 1.00 0.70 C ATOM 0 H THR A 3 6.933 -3.688 5.470 1.00 0.45 H new ATOM 0 HA THR A 3 5.039 -5.709 5.235 1.00 0.45 H new ATOM 0 HB THR A 3 3.570 -3.981 6.471 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.922 -2.173 5.596 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.875 -4.226 8.543 1.00 0.70 H new ATOM 0 HG22 THR A 3 4.825 -5.742 7.612 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.289 -4.732 7.589 1.00 0.70 H new ATOM 49 N LYS A 4 3.712 -5.164 3.200 1.00 0.36 N ATOM 50 CA LYS A 4 2.922 -4.866 2.024 1.00 0.32 C ATOM 51 C LYS A 4 1.441 -4.792 2.362 1.00 0.30 C ATOM 52 O LYS A 4 0.917 -5.627 3.101 1.00 0.37 O ATOM 53 CB LYS A 4 3.184 -5.888 0.919 1.00 0.40 C ATOM 54 CG LYS A 4 3.013 -7.329 1.343 1.00 0.54 C ATOM 55 CD LYS A 4 3.593 -8.259 0.302 1.00 0.91 C ATOM 56 CE LYS A 4 3.477 -9.712 0.722 1.00 1.42 C ATOM 57 NZ LYS A 4 4.064 -10.632 -0.287 1.00 1.96 N ATOM 0 H LYS A 4 3.875 -6.158 3.362 1.00 0.36 H new ATOM 0 HA LYS A 4 3.226 -3.887 1.655 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.510 -5.685 0.087 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.199 -5.750 0.548 1.00 0.40 H new ATOM 0 HG2 LYS A 4 3.506 -7.493 2.301 1.00 0.54 H new ATOM 0 HG3 LYS A 4 1.955 -7.549 1.487 1.00 0.54 H new ATOM 0 HD2 LYS A 4 3.076 -8.112 -0.646 1.00 0.91 H new ATOM 0 HD3 LYS A 4 4.641 -8.011 0.136 1.00 0.91 H new ATOM 0 HE2 LYS A 4 3.980 -9.854 1.678 1.00 1.42 H new ATOM 0 HE3 LYS A 4 2.427 -9.963 0.874 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 3.964 -11.614 0.039 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 3.567 -10.516 -1.193 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 5.072 -10.411 -0.414 1.00 1.96 H new ATOM 71 N PRO A 5 0.754 -3.776 1.834 1.00 0.29 N ATOM 72 CA PRO A 5 -0.663 -3.581 2.082 1.00 0.33 C ATOM 73 C PRO A 5 -1.510 -4.511 1.221 1.00 0.33 C ATOM 74 O PRO A 5 -1.177 -4.767 0.063 1.00 0.42 O ATOM 75 CB PRO A 5 -0.898 -2.117 1.709 1.00 0.38 C ATOM 76 CG PRO A 5 0.219 -1.728 0.794 1.00 0.44 C ATOM 77 CD PRO A 5 1.311 -2.754 0.934 1.00 0.36 C ATOM 0 HA PRO A 5 -0.943 -3.805 3.111 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -1.863 -1.992 1.218 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -0.908 -1.487 2.598 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.131 -1.682 -0.237 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.593 -0.736 1.048 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.578 -3.181 -0.032 1.00 0.36 H new ATOM 0 HD3 PRO A 5 2.217 -2.313 1.349 1.00 0.36 H new ATOM 85 N THR A 6 -2.585 -5.033 1.797 1.00 0.41 N ATOM 86 CA THR A 6 -3.441 -5.969 1.086 1.00 0.48 C ATOM 87 C THR A 6 -4.072 -5.304 -0.132 1.00 0.36 C ATOM 88 O THR A 6 -4.464 -4.134 -0.088 1.00 0.34 O ATOM 89 CB THR A 6 -4.539 -6.561 2.002 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.310 -7.538 1.289 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.464 -5.477 2.539 1.00 0.74 C ATOM 0 H THR A 6 -2.883 -4.825 2.750 1.00 0.41 H new ATOM 0 HA THR A 6 -2.809 -6.793 0.753 1.00 0.48 H new ATOM 0 HB THR A 6 -4.039 -7.035 2.847 1.00 0.68 H new ATOM 0 HG1 THR A 6 -6.000 -7.906 1.880 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.222 -5.929 3.178 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.884 -4.758 3.117 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.949 -4.967 1.706 1.00 0.74 H new ATOM 99 N LYS A 7 -4.140 -6.055 -1.220 1.00 0.36 N ATOM 100 CA LYS A 7 -4.664 -5.544 -2.474 1.00 0.30 C ATOM 101 C LYS A 7 -6.178 -5.397 -2.395 1.00 0.28 C ATOM 102 O LYS A 7 -6.879 -6.327 -1.990 1.00 0.37 O ATOM 103 CB LYS A 7 -4.290 -6.479 -3.626 1.00 0.38 C ATOM 104 CG LYS A 7 -2.798 -6.755 -3.736 1.00 0.52 C ATOM 105 CD LYS A 7 -1.996 -5.479 -3.949 1.00 0.64 C ATOM 106 CE LYS A 7 -0.512 -5.773 -4.119 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.248 -6.665 -5.281 1.00 1.68 N ATOM 0 H LYS A 7 -3.836 -7.028 -1.258 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.224 -4.564 -2.658 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -4.816 -7.425 -3.499 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -4.639 -6.044 -4.562 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.454 -7.253 -2.829 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -2.616 -7.440 -4.564 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.368 -4.958 -4.831 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.141 -4.811 -3.100 1.00 0.64 H new ATOM 0 HE2 LYS A 7 0.030 -4.837 -4.251 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.129 -6.238 -3.211 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.762 -6.624 -5.528 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.505 -7.642 -5.034 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -0.816 -6.353 -6.094 1.00 1.68 H new ATOM 121 N PRO A 8 -6.698 -4.223 -2.772 1.00 0.30 N ATOM 122 CA PRO A 8 -8.130 -3.954 -2.739 1.00 0.36 C ATOM 123 C PRO A 8 -8.875 -4.636 -3.882 1.00 0.28 C ATOM 124 O PRO A 8 -8.979 -4.099 -4.986 1.00 0.35 O ATOM 125 CB PRO A 8 -8.208 -2.435 -2.869 1.00 0.55 C ATOM 126 CG PRO A 8 -6.976 -2.046 -3.608 1.00 0.73 C ATOM 127 CD PRO A 8 -5.925 -3.063 -3.252 1.00 0.37 C ATOM 0 HA PRO A 8 -8.598 -4.338 -1.833 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.104 -2.131 -3.409 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -8.248 -1.957 -1.890 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.156 -2.034 -4.683 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -6.656 -1.043 -3.327 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -5.312 -3.322 -4.115 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.250 -2.687 -2.483 1.00 0.37 H new ATOM 135 N GLY A 9 -9.360 -5.836 -3.617 1.00 0.31 N ATOM 136 CA GLY A 9 -10.138 -6.555 -4.602 1.00 0.37 C ATOM 137 C GLY A 9 -11.616 -6.407 -4.351 1.00 0.47 C ATOM 138 O GLY A 9 -12.320 -5.723 -5.093 1.00 0.51 O ATOM 0 H GLY A 9 -9.229 -6.328 -2.733 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -9.898 -6.184 -5.599 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -9.868 -7.611 -4.581 1.00 0.37 H new ATOM 142 N ASP A 10 -12.077 -7.035 -3.289 1.00 0.62 N ATOM 143 CA ASP A 10 -13.469 -6.920 -2.873 1.00 0.82 C ATOM 144 C ASP A 10 -13.621 -5.807 -1.848 1.00 0.85 C ATOM 145 O ASP A 10 -14.687 -5.210 -1.699 1.00 1.09 O ATOM 146 CB ASP A 10 -13.967 -8.244 -2.287 1.00 1.05 C ATOM 147 CG ASP A 10 -15.385 -8.145 -1.760 1.00 1.81 C ATOM 148 OD1 ASP A 10 -15.569 -8.177 -0.526 1.00 2.41 O ATOM 149 OD2 ASP A 10 -16.323 -8.028 -2.580 1.00 2.32 O ATOM 0 H ASP A 10 -11.508 -7.635 -2.692 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.071 -6.679 -3.749 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -13.920 -9.018 -3.053 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.303 -8.554 -1.480 1.00 1.05 H new ATOM 154 N ASN A 11 -12.529 -5.513 -1.170 1.00 0.71 N ATOM 155 CA ASN A 11 -12.511 -4.495 -0.129 1.00 0.81 C ATOM 156 C ASN A 11 -12.091 -3.158 -0.714 1.00 0.62 C ATOM 157 O ASN A 11 -11.626 -2.273 -0.003 1.00 0.71 O ATOM 158 CB ASN A 11 -11.556 -4.895 1.001 1.00 1.00 C ATOM 159 CG ASN A 11 -11.952 -6.187 1.691 1.00 1.72 C ATOM 160 OD1 ASN A 11 -11.098 -6.927 2.176 1.00 2.31 O ATOM 161 ND2 ASN A 11 -13.246 -6.465 1.757 1.00 2.49 N ATOM 0 H ASN A 11 -11.630 -5.970 -1.322 1.00 0.71 H new ATOM 0 HA ASN A 11 -13.516 -4.405 0.282 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -10.549 -5.001 0.596 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -11.521 -4.093 1.739 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -13.562 -7.316 2.222 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -13.926 -5.828 1.343 1.00 2.49 H new ATOM 168 N ALA A 12 -12.266 -3.021 -2.024 1.00 0.42 N ATOM 169 CA ALA A 12 -11.822 -1.841 -2.758 1.00 0.31 C ATOM 170 C ALA A 12 -12.738 -0.634 -2.538 1.00 0.32 C ATOM 171 O ALA A 12 -12.781 0.279 -3.363 1.00 0.40 O ATOM 172 CB ALA A 12 -11.747 -2.167 -4.237 1.00 0.32 C ATOM 0 H ALA A 12 -12.719 -3.725 -2.607 1.00 0.42 H new ATOM 0 HA ALA A 12 -10.837 -1.569 -2.379 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.415 -1.286 -4.787 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.040 -2.981 -4.395 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.732 -2.468 -4.594 1.00 0.32 H new ATOM 178 N THR A 13 -13.450 -0.631 -1.425 1.00 0.36 N ATOM 179 CA THR A 13 -14.325 0.476 -1.076 1.00 0.43 C ATOM 180 C THR A 13 -13.509 1.744 -0.848 1.00 0.33 C ATOM 181 O THR A 13 -12.361 1.667 -0.411 1.00 0.24 O ATOM 182 CB THR A 13 -15.137 0.155 0.194 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.279 -0.396 1.201 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.258 -0.821 -0.109 1.00 0.74 C ATOM 0 H THR A 13 -13.439 -1.389 -0.742 1.00 0.36 H new ATOM 0 HA THR A 13 -15.015 0.632 -1.905 1.00 0.43 H new ATOM 0 HB THR A 13 -15.575 1.084 0.558 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.804 -0.595 2.005 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.815 -1.030 0.804 1.00 0.74 H new ATOM 0 HG22 THR A 13 -16.928 -0.387 -0.851 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.838 -1.748 -0.498 1.00 0.74 H new ATOM 192 N PRO A 14 -14.085 2.923 -1.144 1.00 0.40 N ATOM 193 CA PRO A 14 -13.395 4.210 -0.969 1.00 0.38 C ATOM 194 C PRO A 14 -12.808 4.368 0.431 1.00 0.30 C ATOM 195 O PRO A 14 -11.765 5.000 0.618 1.00 0.32 O ATOM 196 CB PRO A 14 -14.504 5.237 -1.200 1.00 0.52 C ATOM 197 CG PRO A 14 -15.499 4.547 -2.063 1.00 0.68 C ATOM 198 CD PRO A 14 -15.451 3.096 -1.677 1.00 0.56 C ATOM 0 HA PRO A 14 -12.547 4.315 -1.646 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.951 5.552 -0.257 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -14.116 6.133 -1.685 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.497 4.958 -1.912 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -15.257 4.678 -3.118 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.207 2.855 -0.929 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.632 2.447 -2.534 1.00 0.56 H new ATOM 206 N GLU A 15 -13.481 3.768 1.407 1.00 0.34 N ATOM 207 CA GLU A 15 -13.048 3.818 2.791 1.00 0.38 C ATOM 208 C GLU A 15 -11.685 3.156 2.964 1.00 0.32 C ATOM 209 O GLU A 15 -10.803 3.691 3.638 1.00 0.39 O ATOM 210 CB GLU A 15 -14.064 3.123 3.694 1.00 0.53 C ATOM 211 CG GLU A 15 -15.460 3.730 3.658 1.00 0.69 C ATOM 212 CD GLU A 15 -16.262 3.302 2.446 1.00 1.65 C ATOM 213 OE1 GLU A 15 -16.824 2.190 2.463 1.00 1.97 O ATOM 214 OE2 GLU A 15 -16.337 4.082 1.474 1.00 2.44 O ATOM 0 H GLU A 15 -14.338 3.236 1.258 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.968 4.868 3.074 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -14.130 2.074 3.405 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.697 3.149 4.720 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -15.998 3.444 4.562 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.378 4.817 3.667 1.00 0.69 H new ATOM 221 N LYS A 16 -11.514 1.992 2.356 1.00 0.27 N ATOM 222 CA LYS A 16 -10.281 1.234 2.507 1.00 0.26 C ATOM 223 C LYS A 16 -9.272 1.601 1.427 1.00 0.19 C ATOM 224 O LYS A 16 -8.067 1.616 1.671 1.00 0.25 O ATOM 225 CB LYS A 16 -10.561 -0.264 2.451 1.00 0.30 C ATOM 226 CG LYS A 16 -9.408 -1.100 2.977 1.00 0.44 C ATOM 227 CD LYS A 16 -9.725 -2.583 2.944 1.00 1.16 C ATOM 228 CE LYS A 16 -8.647 -3.393 3.643 1.00 1.17 C ATOM 229 NZ LYS A 16 -8.481 -2.978 5.060 1.00 1.80 N ATOM 0 H LYS A 16 -12.211 1.553 1.755 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.859 1.486 3.480 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.457 -0.483 3.032 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.771 -0.551 1.421 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -8.517 -0.906 2.380 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -9.179 -0.800 4.000 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -10.687 -2.762 3.425 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -9.819 -2.914 1.910 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -8.903 -4.452 3.601 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -7.701 -3.272 3.115 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -8.385 -3.822 5.660 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -7.629 -2.389 5.152 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -9.313 -2.432 5.362 1.00 1.80 H new ATOM 243 N LEU A 17 -9.770 1.901 0.238 1.00 0.14 N ATOM 244 CA LEU A 17 -8.915 2.197 -0.900 1.00 0.13 C ATOM 245 C LEU A 17 -8.021 3.400 -0.615 1.00 0.15 C ATOM 246 O LEU A 17 -6.846 3.405 -0.978 1.00 0.19 O ATOM 247 CB LEU A 17 -9.771 2.450 -2.141 1.00 0.18 C ATOM 248 CG LEU A 17 -9.008 2.709 -3.444 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.196 1.491 -3.858 1.00 0.30 C ATOM 250 CD2 LEU A 17 -9.979 3.095 -4.542 1.00 0.36 C ATOM 0 H LEU A 17 -10.769 1.946 0.036 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.271 1.337 -1.081 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.422 1.589 -2.290 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.415 3.307 -1.945 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.312 3.531 -3.276 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -7.666 1.705 -4.786 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.476 1.251 -3.076 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -8.864 0.643 -4.009 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.430 3.278 -5.466 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -10.692 2.286 -4.698 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.514 4.000 -4.253 1.00 0.36 H new ATOM 262 N ALA A 18 -8.573 4.405 0.054 1.00 0.16 N ATOM 263 CA ALA A 18 -7.801 5.584 0.423 1.00 0.21 C ATOM 264 C ALA A 18 -6.715 5.222 1.430 1.00 0.20 C ATOM 265 O ALA A 18 -5.605 5.747 1.373 1.00 0.23 O ATOM 266 CB ALA A 18 -8.714 6.660 0.982 1.00 0.27 C ATOM 0 H ALA A 18 -9.549 4.427 0.351 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.317 5.974 -0.472 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -8.122 7.534 1.253 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.451 6.940 0.229 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.226 6.280 1.866 1.00 0.27 H new ATOM 272 N LYS A 19 -7.038 4.306 2.338 1.00 0.19 N ATOM 273 CA LYS A 19 -6.066 3.818 3.308 1.00 0.22 C ATOM 274 C LYS A 19 -4.953 3.060 2.592 1.00 0.22 C ATOM 275 O LYS A 19 -3.778 3.206 2.921 1.00 0.27 O ATOM 276 CB LYS A 19 -6.746 2.911 4.340 1.00 0.29 C ATOM 277 CG LYS A 19 -5.788 2.310 5.360 1.00 0.43 C ATOM 278 CD LYS A 19 -5.131 3.380 6.220 1.00 1.34 C ATOM 279 CE LYS A 19 -4.100 2.783 7.166 1.00 1.73 C ATOM 280 NZ LYS A 19 -2.949 2.186 6.435 1.00 2.54 N ATOM 0 H LYS A 19 -7.965 3.888 2.422 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.635 4.672 3.831 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.509 3.485 4.867 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.258 2.103 3.818 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -6.329 1.612 5.999 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.019 1.737 4.842 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -4.652 4.120 5.579 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -5.894 3.904 6.796 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -3.737 3.557 7.842 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -4.574 2.019 7.782 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -2.196 1.945 7.111 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -3.260 1.325 5.941 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -2.585 2.871 5.742 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.341 2.264 1.604 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.392 1.526 0.780 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.153 0.635 -0.208 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.284 -0.053 -1.238 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.355 0.302 -2.578 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.575 -0.326 -3.525 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.702 -1.329 -3.143 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.911 -1.971 -4.086 1.00 0.48 O HETATM 302 CM 0A1 A 20 -2.580 -2.020 -5.356 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.612 -1.695 -1.815 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.401 -1.060 -0.874 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.472 2.490 0.036 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.253 2.325 0.034 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -3.518 -2.565 -5.252 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -2.785 -1.006 -5.699 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.945 -2.527 -6.083 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.697 -0.124 0.353 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.895 1.242 -0.726 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.344 2.136 1.466 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -1.922 -2.481 -1.510 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.646 -0.033 -4.573 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.328 -1.356 0.173 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -5.040 1.092 -2.887 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.776 0.896 1.421 1.00 0.22 H new ATOM 318 N GLN A 21 -4.063 3.511 -0.570 1.00 0.21 N ATOM 319 CA GLN A 21 -3.306 4.518 -1.301 1.00 0.26 C ATOM 320 C GLN A 21 -2.352 5.261 -0.377 1.00 0.29 C ATOM 321 O GLN A 21 -1.180 5.458 -0.701 1.00 0.34 O ATOM 322 CB GLN A 21 -4.252 5.514 -1.965 1.00 0.27 C ATOM 323 CG GLN A 21 -5.113 4.903 -3.054 1.00 0.30 C ATOM 324 CD GLN A 21 -4.298 4.281 -4.171 1.00 1.32 C ATOM 325 OE1 GLN A 21 -3.186 4.721 -4.473 1.00 1.99 O ATOM 326 NE2 GLN A 21 -4.846 3.251 -4.792 1.00 1.78 N ATOM 0 H GLN A 21 -5.071 3.664 -0.569 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.723 4.007 -2.067 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.899 5.950 -1.204 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.667 6.329 -2.391 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -5.759 4.142 -2.616 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.763 5.672 -3.470 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -5.768 2.918 -4.511 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -4.347 2.789 -5.552 1.00 1.78 H new ATOM 335 N ALA A 22 -2.864 5.677 0.770 1.00 0.27 N ATOM 336 CA ALA A 22 -2.063 6.404 1.743 1.00 0.33 C ATOM 337 C ALA A 22 -0.947 5.529 2.304 1.00 0.31 C ATOM 338 O ALA A 22 0.147 6.013 2.606 1.00 0.34 O ATOM 339 CB ALA A 22 -2.943 6.926 2.867 1.00 0.38 C ATOM 0 H ALA A 22 -3.832 5.524 1.051 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.602 7.251 1.234 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.330 7.468 3.587 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.698 7.596 2.456 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.433 6.089 3.364 1.00 0.38 H new ATOM 345 N ASP A 23 -1.225 4.239 2.433 1.00 0.28 N ATOM 346 CA ASP A 23 -0.245 3.293 2.950 1.00 0.28 C ATOM 347 C ASP A 23 0.820 3.009 1.898 1.00 0.24 C ATOM 348 O ASP A 23 1.969 2.723 2.225 1.00 0.24 O ATOM 349 CB ASP A 23 -0.926 1.992 3.378 1.00 0.30 C ATOM 350 CG ASP A 23 -0.025 1.113 4.224 1.00 0.36 C ATOM 351 OD1 ASP A 23 0.303 1.502 5.364 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.381 0.038 3.738 1.00 0.55 O ATOM 0 H ASP A 23 -2.123 3.823 2.186 1.00 0.28 H new ATOM 0 HA ASP A 23 0.233 3.736 3.824 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.830 2.227 3.940 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.237 1.440 2.491 1.00 0.30 H new ATOM 357 N LEU A 24 0.434 3.105 0.629 1.00 0.24 N ATOM 358 CA LEU A 24 1.377 2.941 -0.471 1.00 0.22 C ATOM 359 C LEU A 24 2.429 4.038 -0.447 1.00 0.23 C ATOM 360 O LEU A 24 3.569 3.814 -0.839 1.00 0.22 O ATOM 361 CB LEU A 24 0.664 2.939 -1.821 1.00 0.26 C ATOM 362 CG LEU A 24 -0.146 1.682 -2.126 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.864 1.836 -3.453 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.760 0.460 -2.155 1.00 0.27 C ATOM 0 H LEU A 24 -0.525 3.295 0.338 1.00 0.24 H new ATOM 0 HA LEU A 24 1.866 1.976 -0.339 1.00 0.22 H new ATOM 0 HB2 LEU A 24 -0.002 3.800 -1.863 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.408 3.072 -2.607 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.887 1.544 -1.338 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.439 0.934 -3.662 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.536 2.693 -3.406 1.00 0.32 H new ATOM 0 HD13 LEU A 24 -0.133 1.992 -4.246 1.00 0.32 H new ATOM 0 HD21 LEU A 24 0.167 -0.428 -2.374 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.519 0.588 -2.927 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.244 0.343 -1.185 1.00 0.27 H new ATOM 376 N ALA A 25 2.047 5.217 0.029 1.00 0.26 N ATOM 377 CA ALA A 25 2.988 6.321 0.163 1.00 0.30 C ATOM 378 C ALA A 25 4.091 5.954 1.147 1.00 0.28 C ATOM 379 O ALA A 25 5.214 6.452 1.070 1.00 0.33 O ATOM 380 CB ALA A 25 2.269 7.584 0.609 1.00 0.37 C ATOM 0 H ALA A 25 1.096 5.432 0.328 1.00 0.26 H new ATOM 0 HA ALA A 25 3.441 6.514 -0.810 1.00 0.30 H new ATOM 0 HB1 ALA A 25 2.988 8.398 0.704 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.513 7.852 -0.129 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.790 7.409 1.572 1.00 0.37 H new ATOM 386 N LYS A 26 3.752 5.064 2.060 1.00 0.26 N ATOM 387 CA LYS A 26 4.692 4.554 3.039 1.00 0.28 C ATOM 388 C LYS A 26 5.425 3.346 2.466 1.00 0.22 C ATOM 389 O LYS A 26 6.652 3.242 2.546 1.00 0.22 O ATOM 390 CB LYS A 26 3.941 4.145 4.304 1.00 0.38 C ATOM 391 CG LYS A 26 3.049 5.238 4.866 1.00 0.49 C ATOM 392 CD LYS A 26 2.215 4.728 6.029 1.00 1.26 C ATOM 393 CE LYS A 26 1.353 5.827 6.625 1.00 1.78 C ATOM 394 NZ LYS A 26 2.163 6.987 7.083 1.00 2.48 N ATOM 0 H LYS A 26 2.814 4.673 2.144 1.00 0.26 H new ATOM 0 HA LYS A 26 5.416 5.332 3.283 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.332 3.268 4.086 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.663 3.851 5.065 1.00 0.38 H new ATOM 0 HG2 LYS A 26 3.662 6.077 5.196 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.392 5.613 4.081 1.00 0.49 H new ATOM 0 HD2 LYS A 26 1.579 3.910 5.690 1.00 1.26 H new ATOM 0 HD3 LYS A 26 2.872 4.323 6.798 1.00 1.26 H new ATOM 0 HE2 LYS A 26 0.629 6.162 5.882 1.00 1.78 H new ATOM 0 HE3 LYS A 26 0.786 5.427 7.466 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 1.591 7.582 7.715 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 3.001 6.645 7.594 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 2.464 7.547 6.260 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.650 2.446 1.872 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.172 1.208 1.316 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.024 0.343 0.789 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.487 -0.966 0.194 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.896 -2.004 1.012 1.00 1.04 C HETATM 413 CE1 0A1 A 27 5.335 -3.202 0.485 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.366 -3.377 -0.879 1.00 0.33 C HETATM 415 OH 0A1 A 27 5.806 -4.590 -1.393 1.00 0.42 O HETATM 416 CM 0A1 A 27 5.711 -4.608 -2.821 1.00 0.78 C HETATM 417 CE2 0A1 A 27 4.959 -2.351 -1.718 1.00 1.02 C HETATM 418 CD2 0A1 A 27 4.526 -1.159 -1.181 1.00 1.06 C HETATM 419 C 0A1 A 27 6.170 1.470 0.197 1.00 0.15 C HETATM 420 O 0A1 A 27 7.300 1.003 0.253 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 4.673 -4.459 -3.119 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 6.326 -3.810 -3.237 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 6.062 -5.569 -3.197 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.329 0.138 1.603 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.473 0.903 0.033 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.646 2.624 1.867 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 4.982 -2.487 -2.799 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 5.656 -4.006 1.147 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 4.209 -0.355 -1.845 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 4.871 -1.873 2.094 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.692 0.682 2.116 1.00 0.19 H new ATOM 432 N GLN A 28 5.747 2.225 -0.809 1.00 0.15 N ATOM 433 CA GLN A 28 6.561 2.464 -1.997 1.00 0.22 C ATOM 434 C GLN A 28 7.842 3.217 -1.651 1.00 0.27 C ATOM 435 O GLN A 28 8.880 3.010 -2.278 1.00 0.36 O ATOM 436 CB GLN A 28 5.748 3.235 -3.040 1.00 0.27 C ATOM 437 CG GLN A 28 4.506 2.486 -3.504 1.00 0.37 C ATOM 438 CD GLN A 28 3.584 3.333 -4.360 1.00 0.45 C ATOM 439 OE1 GLN A 28 3.516 4.554 -4.208 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.852 2.689 -5.253 1.00 0.38 N ATOM 0 H GLN A 28 4.837 2.686 -0.826 1.00 0.15 H new ATOM 0 HA GLN A 28 6.849 1.499 -2.413 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.450 4.196 -2.621 1.00 0.27 H new ATOM 0 HB3 GLN A 28 6.381 3.445 -3.902 1.00 0.27 H new ATOM 0 HG2 GLN A 28 4.810 1.606 -4.070 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.957 2.130 -2.632 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.937 1.677 -5.348 1.00 0.38 H new ATOM 0 HE22 GLN A 28 2.202 3.204 -5.847 1.00 0.38 H new ATOM 449 N LYS A 29 7.769 4.081 -0.646 1.00 0.26 N ATOM 450 CA LYS A 29 8.928 4.813 -0.185 1.00 0.36 C ATOM 451 C LYS A 29 9.955 3.859 0.418 1.00 0.43 C ATOM 452 O LYS A 29 11.116 3.845 0.016 1.00 0.55 O ATOM 453 CB LYS A 29 8.497 5.858 0.840 1.00 0.38 C ATOM 454 CG LYS A 29 9.653 6.589 1.485 1.00 0.53 C ATOM 455 CD LYS A 29 10.479 7.354 0.464 1.00 0.84 C ATOM 456 CE LYS A 29 11.667 8.047 1.111 1.00 1.50 C ATOM 457 NZ LYS A 29 12.486 8.782 0.116 1.00 2.36 N ATOM 0 H LYS A 29 6.910 4.288 -0.136 1.00 0.26 H new ATOM 0 HA LYS A 29 9.393 5.318 -1.032 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.845 6.584 0.354 1.00 0.38 H new ATOM 0 HB3 LYS A 29 7.908 5.371 1.617 1.00 0.38 H new ATOM 0 HG2 LYS A 29 9.272 7.281 2.236 1.00 0.53 H new ATOM 0 HG3 LYS A 29 10.290 5.874 2.005 1.00 0.53 H new ATOM 0 HD2 LYS A 29 10.832 6.668 -0.306 1.00 0.84 H new ATOM 0 HD3 LYS A 29 9.851 8.094 -0.032 1.00 0.84 H new ATOM 0 HE2 LYS A 29 11.312 8.741 1.873 1.00 1.50 H new ATOM 0 HE3 LYS A 29 12.287 7.308 1.617 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 13.286 9.241 0.596 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 12.846 8.116 -0.597 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 11.901 9.505 -0.349 1.00 2.36 H new ATOM 471 N ASP A 30 9.512 3.056 1.380 1.00 0.41 N ATOM 472 CA ASP A 30 10.387 2.084 2.034 1.00 0.52 C ATOM 473 C ASP A 30 10.838 1.023 1.036 1.00 0.49 C ATOM 474 O ASP A 30 11.937 0.476 1.136 1.00 0.61 O ATOM 475 CB ASP A 30 9.665 1.426 3.210 1.00 0.57 C ATOM 476 CG ASP A 30 10.611 0.688 4.137 1.00 0.71 C ATOM 477 OD1 ASP A 30 10.625 -0.559 4.099 1.00 0.75 O ATOM 478 OD2 ASP A 30 11.368 1.346 4.881 1.00 0.94 O ATOM 0 H ASP A 30 8.552 3.058 1.725 1.00 0.41 H new ATOM 0 HA ASP A 30 11.266 2.607 2.411 1.00 0.52 H new ATOM 0 HB2 ASP A 30 9.130 2.189 3.776 1.00 0.57 H new ATOM 0 HB3 ASP A 30 8.918 0.729 2.829 1.00 0.57 H new ATOM 483 N LEU A 31 9.975 0.748 0.065 1.00 0.37 N ATOM 484 CA LEU A 31 10.257 -0.215 -0.989 1.00 0.41 C ATOM 485 C LEU A 31 11.453 0.230 -1.823 1.00 0.58 C ATOM 486 O LEU A 31 12.230 -0.597 -2.300 1.00 0.65 O ATOM 487 CB LEU A 31 9.028 -0.365 -1.890 1.00 0.39 C ATOM 488 CG LEU A 31 9.108 -1.464 -2.947 1.00 0.55 C ATOM 489 CD1 LEU A 31 8.981 -2.833 -2.307 1.00 1.16 C ATOM 490 CD2 LEU A 31 8.032 -1.264 -3.999 1.00 1.33 C ATOM 0 H LEU A 31 9.058 1.188 -0.012 1.00 0.37 H new ATOM 0 HA LEU A 31 10.494 -1.174 -0.528 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.160 -0.556 -1.259 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.852 0.585 -2.394 1.00 0.39 H new ATOM 0 HG LEU A 31 10.082 -1.405 -3.433 1.00 0.55 H new ATOM 0 HD11 LEU A 31 9.041 -3.602 -3.077 1.00 1.16 H new ATOM 0 HD12 LEU A 31 9.789 -2.975 -1.589 1.00 1.16 H new ATOM 0 HD13 LEU A 31 8.022 -2.907 -1.794 1.00 1.16 H new ATOM 0 HD21 LEU A 31 8.102 -2.055 -4.746 1.00 1.33 H new ATOM 0 HD22 LEU A 31 7.050 -1.297 -3.526 1.00 1.33 H new ATOM 0 HD23 LEU A 31 8.170 -0.296 -4.482 1.00 1.33 H new ATOM 502 N ALA A 32 11.589 1.541 -1.997 1.00 0.66 N ATOM 503 CA ALA A 32 12.703 2.107 -2.747 1.00 0.86 C ATOM 504 C ALA A 32 14.030 1.835 -2.047 1.00 0.94 C ATOM 505 O ALA A 32 15.070 1.702 -2.693 1.00 1.08 O ATOM 506 CB ALA A 32 12.506 3.602 -2.946 1.00 0.96 C ATOM 0 H ALA A 32 10.938 2.233 -1.627 1.00 0.66 H new ATOM 0 HA ALA A 32 12.730 1.625 -3.724 1.00 0.86 H new ATOM 0 HB1 ALA A 32 13.347 4.008 -3.508 1.00 0.96 H new ATOM 0 HB2 ALA A 32 11.583 3.777 -3.498 1.00 0.96 H new ATOM 0 HB3 ALA A 32 12.447 4.094 -1.975 1.00 0.96 H new ATOM 512 N ASP A 33 13.990 1.755 -0.722 1.00 0.91 N ATOM 513 CA ASP A 33 15.186 1.459 0.061 1.00 1.06 C ATOM 514 C ASP A 33 15.572 -0.007 -0.097 1.00 1.02 C ATOM 515 O ASP A 33 16.741 -0.373 0.023 1.00 1.18 O ATOM 516 CB ASP A 33 14.954 1.784 1.540 1.00 1.12 C ATOM 517 CG ASP A 33 16.186 1.536 2.392 1.00 1.31 C ATOM 518 OD1 ASP A 33 17.035 2.446 2.506 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.319 0.424 2.949 1.00 1.38 O ATOM 0 H ASP A 33 13.145 1.890 -0.167 1.00 0.91 H new ATOM 0 HA ASP A 33 16.001 2.081 -0.309 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.654 2.828 1.636 1.00 1.12 H new ATOM 0 HB3 ASP A 33 14.129 1.179 1.916 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.580 -0.840 -0.385 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.808 -2.265 -0.570 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.502 -3.046 -0.408 1.00 0.66 C HETATM 527 CG 0A1 A 34 13.658 -4.535 -0.621 1.00 0.70 C HETATM 528 CD1 0A1 A 34 12.994 -5.183 -1.654 1.00 1.27 C HETATM 529 CE1 0A1 A 34 13.151 -6.540 -1.862 1.00 1.35 C HETATM 530 CZ 0A1 A 34 13.981 -7.272 -1.027 1.00 0.94 C HETATM 531 OH 0A1 A 34 14.164 -8.638 -1.222 1.00 1.11 O HETATM 532 CM 0A1 A 34 12.993 -9.231 -1.803 1.00 1.53 C HETATM 533 CE2 0A1 A 34 14.649 -6.643 0.003 1.00 1.52 C HETATM 534 CD2 0A1 A 34 14.488 -5.286 0.200 1.00 1.45 C HETATM 535 C 0A1 A 34 15.423 -2.540 -1.940 1.00 0.88 C HETATM 536 O 0A1 A 34 14.736 -2.508 -2.962 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 12.142 -9.082 -1.139 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 12.788 -8.763 -2.766 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 13.159 -10.299 -1.946 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 13.104 -2.870 0.592 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.768 -2.661 -1.116 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.642 -0.496 -0.178 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 15.303 -7.216 0.660 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 12.624 -7.033 -2.679 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 15.022 -4.796 1.014 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 12.338 -4.612 -2.311 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.508 -2.598 0.196 1.00 0.82 H new HETATM 548 N NH2 A 35 16.721 -2.803 -1.962 1.00 1.14 N TER 551 NH2 A 35