USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=8 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 48:sc= 0.0897 USER MOD Single : A 4 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0227) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -148:sc= 0.685 (180deg=0.279) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 174:sc= -0.166 (180deg=-0.23) USER MOD Single : A 21 GLN : amide:sc= -0.177 K(o=-0.18,f=-0.78) USER MOD Single : A 26 LYS NZ :NH3+ 175:sc= 1.29 (180deg=1.16) USER MOD Single : A 28 GLN : amide:sc= -0.972 K(o=-0.97,f=-1.9) USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= -0.048 (180deg=-0.317) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.817 -5.831 3.180 1.00 0.95 C HETATM 2 O ACE A 0 12.907 -4.609 3.326 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.818 -6.757 3.816 1.00 1.17 C HETATM 0 H1 ACE A 0 13.305 -7.434 4.498 1.00 1.17 H new HETATM 0 H2 ACE A 0 14.322 -7.335 3.042 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.553 -6.173 4.369 1.00 1.17 H new ATOM 7 N PRO A 1 11.841 -6.387 2.442 1.00 0.84 N ATOM 8 CA PRO A 1 10.722 -5.608 1.906 1.00 0.69 C ATOM 9 C PRO A 1 9.875 -4.988 3.020 1.00 0.57 C ATOM 10 O PRO A 1 9.784 -5.539 4.121 1.00 0.60 O ATOM 11 CB PRO A 1 9.899 -6.638 1.123 1.00 0.75 C ATOM 12 CG PRO A 1 10.815 -7.789 0.895 1.00 0.91 C ATOM 13 CD PRO A 1 11.752 -7.808 2.068 1.00 0.97 C ATOM 0 HA PRO A 1 11.064 -4.772 1.296 1.00 0.69 H new ATOM 0 HB2 PRO A 1 9.017 -6.944 1.685 1.00 0.75 H new ATOM 0 HB3 PRO A 1 9.547 -6.223 0.178 1.00 0.75 H new ATOM 0 HG2 PRO A 1 10.258 -8.723 0.825 1.00 0.91 H new ATOM 0 HG3 PRO A 1 11.362 -7.673 -0.040 1.00 0.91 H new ATOM 0 HD2 PRO A 1 11.364 -8.417 2.885 1.00 0.97 H new ATOM 0 HD3 PRO A 1 12.726 -8.217 1.800 1.00 0.97 H new ATOM 21 N PRO A 2 9.241 -3.836 2.753 1.00 0.51 N ATOM 22 CA PRO A 2 8.422 -3.137 3.739 1.00 0.47 C ATOM 23 C PRO A 2 7.046 -3.772 3.889 1.00 0.42 C ATOM 24 O PRO A 2 6.713 -4.728 3.183 1.00 0.43 O ATOM 25 CB PRO A 2 8.293 -1.714 3.174 1.00 0.50 C ATOM 26 CG PRO A 2 9.058 -1.694 1.889 1.00 0.55 C ATOM 27 CD PRO A 2 9.260 -3.122 1.475 1.00 0.56 C ATOM 0 HA PRO A 2 8.870 -3.169 4.732 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.247 -1.457 3.006 1.00 0.50 H new ATOM 0 HB3 PRO A 2 8.693 -0.981 3.875 1.00 0.50 H new ATOM 0 HG2 PRO A 2 8.511 -1.144 1.123 1.00 0.55 H new ATOM 0 HG3 PRO A 2 10.016 -1.191 2.019 1.00 0.55 H new ATOM 0 HD2 PRO A 2 8.469 -3.465 0.808 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.204 -3.261 0.948 1.00 0.56 H new ATOM 35 N THR A 3 6.258 -3.242 4.810 1.00 0.45 N ATOM 36 CA THR A 3 4.919 -3.740 5.053 1.00 0.45 C ATOM 37 C THR A 3 4.013 -3.485 3.849 1.00 0.38 C ATOM 38 O THR A 3 3.531 -2.370 3.645 1.00 0.44 O ATOM 39 CB THR A 3 4.317 -3.091 6.314 1.00 0.57 C ATOM 40 OG1 THR A 3 4.586 -1.680 6.322 1.00 0.63 O ATOM 41 CG2 THR A 3 4.886 -3.728 7.573 1.00 0.70 C ATOM 0 H THR A 3 6.528 -2.459 5.406 1.00 0.45 H new ATOM 0 HA THR A 3 4.988 -4.816 5.211 1.00 0.45 H new ATOM 0 HB THR A 3 3.239 -3.252 6.297 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.358 -1.299 5.449 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.447 -3.254 8.451 1.00 0.70 H new ATOM 0 HG22 THR A 3 4.652 -4.793 7.580 1.00 0.70 H new ATOM 0 HG23 THR A 3 5.968 -3.594 7.591 1.00 0.70 H new ATOM 49 N LYS A 4 3.805 -4.517 3.039 1.00 0.36 N ATOM 50 CA LYS A 4 2.971 -4.389 1.856 1.00 0.32 C ATOM 51 C LYS A 4 1.496 -4.481 2.228 1.00 0.30 C ATOM 52 O LYS A 4 1.080 -5.416 2.921 1.00 0.37 O ATOM 53 CB LYS A 4 3.349 -5.424 0.803 1.00 0.40 C ATOM 54 CG LYS A 4 3.416 -6.850 1.301 1.00 0.54 C ATOM 55 CD LYS A 4 3.941 -7.744 0.202 1.00 0.91 C ATOM 56 CE LYS A 4 3.895 -9.212 0.589 1.00 1.42 C ATOM 57 NZ LYS A 4 4.799 -9.512 1.732 1.00 1.96 N ATOM 0 H LYS A 4 4.201 -5.446 3.181 1.00 0.36 H new ATOM 0 HA LYS A 4 3.144 -3.405 1.419 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.625 -5.373 -0.010 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.319 -5.156 0.384 1.00 0.40 H new ATOM 0 HG2 LYS A 4 4.065 -6.911 2.175 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.427 -7.184 1.614 1.00 0.54 H new ATOM 0 HD2 LYS A 4 3.353 -7.589 -0.703 1.00 0.91 H new ATOM 0 HD3 LYS A 4 4.968 -7.464 -0.034 1.00 0.91 H new ATOM 0 HE2 LYS A 4 2.873 -9.486 0.852 1.00 1.42 H new ATOM 0 HE3 LYS A 4 4.178 -9.823 -0.268 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 4.791 -10.534 1.922 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 5.767 -9.211 1.498 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 4.472 -9.000 2.576 1.00 1.96 H new ATOM 71 N PRO A 5 0.684 -3.500 1.800 1.00 0.29 N ATOM 72 CA PRO A 5 -0.728 -3.430 2.165 1.00 0.33 C ATOM 73 C PRO A 5 -1.580 -4.442 1.407 1.00 0.33 C ATOM 74 O PRO A 5 -1.193 -4.926 0.337 1.00 0.42 O ATOM 75 CB PRO A 5 -1.142 -2.000 1.788 1.00 0.38 C ATOM 76 CG PRO A 5 0.099 -1.307 1.330 1.00 0.44 C ATOM 77 CD PRO A 5 1.062 -2.381 0.923 1.00 0.36 C ATOM 0 HA PRO A 5 -0.875 -3.663 3.220 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -1.895 -2.009 1.000 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -1.581 -1.485 2.642 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.115 -0.641 0.494 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.517 -0.693 2.128 1.00 0.44 H new ATOM 0 HD2 PRO A 5 0.959 -2.639 -0.131 1.00 0.36 H new ATOM 0 HD3 PRO A 5 2.097 -2.077 1.077 1.00 0.36 H new ATOM 85 N THR A 6 -2.736 -4.761 1.975 1.00 0.41 N ATOM 86 CA THR A 6 -3.666 -5.686 1.352 1.00 0.48 C ATOM 87 C THR A 6 -4.239 -5.086 0.074 1.00 0.36 C ATOM 88 O THR A 6 -4.517 -3.890 0.005 1.00 0.34 O ATOM 89 CB THR A 6 -4.813 -6.073 2.314 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.726 -6.971 1.670 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.568 -4.842 2.799 1.00 0.74 C ATOM 0 H THR A 6 -3.051 -4.389 2.871 1.00 0.41 H new ATOM 0 HA THR A 6 -3.112 -6.592 1.105 1.00 0.48 H new ATOM 0 HB THR A 6 -4.366 -6.568 3.176 1.00 0.68 H new ATOM 0 HG1 THR A 6 -6.445 -7.208 2.292 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.368 -5.148 3.473 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.882 -4.179 3.327 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.995 -4.317 1.945 1.00 0.74 H new ATOM 99 N LYS A 7 -4.394 -5.920 -0.936 1.00 0.36 N ATOM 100 CA LYS A 7 -4.889 -5.474 -2.222 1.00 0.30 C ATOM 101 C LYS A 7 -6.407 -5.341 -2.193 1.00 0.28 C ATOM 102 O LYS A 7 -7.110 -6.272 -1.788 1.00 0.37 O ATOM 103 CB LYS A 7 -4.463 -6.467 -3.302 1.00 0.38 C ATOM 104 CG LYS A 7 -2.965 -6.724 -3.322 1.00 0.52 C ATOM 105 CD LYS A 7 -2.194 -5.444 -3.591 1.00 0.64 C ATOM 106 CE LYS A 7 -0.692 -5.672 -3.567 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.180 -5.886 -2.186 1.00 1.68 N ATOM 0 H LYS A 7 -4.182 -6.917 -0.889 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.467 -4.495 -2.447 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -4.985 -7.411 -3.145 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -4.773 -6.090 -4.276 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.653 -7.146 -2.367 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -2.730 -7.462 -4.089 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.485 -5.042 -4.562 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.460 -4.696 -2.844 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.447 -6.538 -4.182 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.188 -4.813 -4.011 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.787 -5.511 -2.112 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.795 -5.393 -1.507 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -0.174 -6.904 -1.972 1.00 1.68 H new ATOM 121 N PRO A 8 -6.942 -4.185 -2.613 1.00 0.30 N ATOM 122 CA PRO A 8 -8.376 -3.961 -2.652 1.00 0.36 C ATOM 123 C PRO A 8 -9.017 -4.562 -3.896 1.00 0.28 C ATOM 124 O PRO A 8 -9.026 -3.948 -4.964 1.00 0.35 O ATOM 125 CB PRO A 8 -8.518 -2.435 -2.661 1.00 0.55 C ATOM 126 CG PRO A 8 -7.136 -1.868 -2.755 1.00 0.73 C ATOM 127 CD PRO A 8 -6.203 -3.004 -3.074 1.00 0.37 C ATOM 0 HA PRO A 8 -8.879 -4.435 -1.809 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.127 -2.109 -3.504 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -9.016 -2.089 -1.756 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.087 -1.103 -3.530 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -6.853 -1.391 -1.817 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -5.984 -3.057 -4.140 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.249 -2.899 -2.557 1.00 0.37 H new ATOM 135 N GLY A 9 -9.527 -5.772 -3.756 1.00 0.31 N ATOM 136 CA GLY A 9 -10.222 -6.414 -4.849 1.00 0.37 C ATOM 137 C GLY A 9 -11.714 -6.257 -4.709 1.00 0.47 C ATOM 138 O GLY A 9 -12.355 -5.540 -5.481 1.00 0.51 O ATOM 0 H GLY A 9 -9.472 -6.325 -2.900 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -9.895 -5.983 -5.795 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -9.965 -7.473 -4.875 1.00 0.37 H new ATOM 142 N ASP A 10 -12.261 -6.924 -3.714 1.00 0.62 N ATOM 143 CA ASP A 10 -13.666 -6.764 -3.361 1.00 0.82 C ATOM 144 C ASP A 10 -13.800 -5.711 -2.271 1.00 0.85 C ATOM 145 O ASP A 10 -14.851 -5.099 -2.089 1.00 1.09 O ATOM 146 CB ASP A 10 -14.262 -8.095 -2.891 1.00 1.05 C ATOM 147 CG ASP A 10 -15.694 -7.956 -2.413 1.00 1.81 C ATOM 148 OD1 ASP A 10 -15.918 -7.952 -1.185 1.00 2.41 O ATOM 149 OD2 ASP A 10 -16.605 -7.847 -3.261 1.00 2.32 O ATOM 0 H ASP A 10 -11.754 -7.588 -3.129 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.217 -6.440 -4.244 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -14.224 -8.815 -3.709 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.651 -8.498 -2.083 1.00 1.05 H new ATOM 154 N ASN A 11 -12.698 -5.477 -1.581 1.00 0.71 N ATOM 155 CA ASN A 11 -12.644 -4.497 -0.506 1.00 0.81 C ATOM 156 C ASN A 11 -12.188 -3.158 -1.051 1.00 0.62 C ATOM 157 O ASN A 11 -11.713 -2.300 -0.313 1.00 0.71 O ATOM 158 CB ASN A 11 -11.700 -4.966 0.600 1.00 1.00 C ATOM 159 CG ASN A 11 -12.242 -6.165 1.347 1.00 1.72 C ATOM 160 OD1 ASN A 11 -12.023 -7.310 0.948 1.00 2.31 O ATOM 161 ND2 ASN A 11 -12.957 -5.914 2.432 1.00 2.49 N ATOM 0 H ASN A 11 -11.815 -5.959 -1.748 1.00 0.71 H new ATOM 0 HA ASN A 11 -13.642 -4.387 -0.082 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -10.732 -5.218 0.166 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -11.532 -4.149 1.302 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -13.351 -6.684 2.973 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -13.114 -4.950 2.727 1.00 2.49 H new ATOM 168 N ALA A 12 -12.353 -2.984 -2.355 1.00 0.42 N ATOM 169 CA ALA A 12 -11.897 -1.789 -3.049 1.00 0.31 C ATOM 170 C ALA A 12 -12.809 -0.591 -2.790 1.00 0.32 C ATOM 171 O ALA A 12 -12.866 0.343 -3.593 1.00 0.40 O ATOM 172 CB ALA A 12 -11.816 -2.069 -4.535 1.00 0.32 C ATOM 0 H ALA A 12 -12.807 -3.668 -2.961 1.00 0.42 H new ATOM 0 HA ALA A 12 -10.910 -1.533 -2.663 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.475 -1.174 -5.056 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.114 -2.883 -4.714 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.801 -2.351 -4.906 1.00 0.32 H new ATOM 178 N THR A 13 -13.513 -0.628 -1.671 1.00 0.36 N ATOM 179 CA THR A 13 -14.351 0.478 -1.248 1.00 0.43 C ATOM 180 C THR A 13 -13.510 1.727 -1.023 1.00 0.33 C ATOM 181 O THR A 13 -12.344 1.624 -0.641 1.00 0.24 O ATOM 182 CB THR A 13 -15.097 0.138 0.054 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.196 -0.463 0.996 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.259 -0.797 -0.218 1.00 0.74 C ATOM 0 H THR A 13 -13.519 -1.424 -1.033 1.00 0.36 H new ATOM 0 HA THR A 13 -15.078 0.662 -2.039 1.00 0.43 H new ATOM 0 HB THR A 13 -15.490 1.064 0.474 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.679 -0.674 1.822 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.771 -1.023 0.717 1.00 0.74 H new ATOM 0 HG22 THR A 13 -16.956 -0.320 -0.907 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.887 -1.721 -0.660 1.00 0.74 H new ATOM 192 N PRO A 14 -14.089 2.917 -1.250 1.00 0.40 N ATOM 193 CA PRO A 14 -13.383 4.193 -1.081 1.00 0.38 C ATOM 194 C PRO A 14 -12.661 4.285 0.260 1.00 0.30 C ATOM 195 O PRO A 14 -11.566 4.840 0.348 1.00 0.32 O ATOM 196 CB PRO A 14 -14.506 5.227 -1.156 1.00 0.52 C ATOM 197 CG PRO A 14 -15.565 4.589 -1.979 1.00 0.68 C ATOM 198 CD PRO A 14 -15.483 3.114 -1.699 1.00 0.56 C ATOM 0 HA PRO A 14 -12.604 4.332 -1.831 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.877 5.479 -0.162 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -14.158 6.154 -1.611 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.549 4.980 -1.719 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -15.410 4.793 -3.038 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.197 2.812 -0.932 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.703 2.525 -2.589 1.00 0.56 H new ATOM 206 N GLU A 15 -13.273 3.711 1.292 1.00 0.34 N ATOM 207 CA GLU A 15 -12.701 3.723 2.631 1.00 0.38 C ATOM 208 C GLU A 15 -11.382 2.958 2.686 1.00 0.32 C ATOM 209 O GLU A 15 -10.356 3.495 3.110 1.00 0.39 O ATOM 210 CB GLU A 15 -13.688 3.128 3.626 1.00 0.53 C ATOM 211 CG GLU A 15 -14.838 4.058 3.960 1.00 0.69 C ATOM 212 CD GLU A 15 -14.368 5.350 4.592 1.00 1.65 C ATOM 213 OE1 GLU A 15 -14.136 5.368 5.819 1.00 1.97 O ATOM 214 OE2 GLU A 15 -14.233 6.358 3.871 1.00 2.44 O ATOM 0 H GLU A 15 -14.170 3.230 1.224 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.498 4.761 2.896 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -14.088 2.199 3.219 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.158 2.872 4.544 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -15.396 4.283 3.051 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.525 3.553 4.639 1.00 0.69 H new ATOM 221 N LYS A 16 -11.408 1.710 2.240 1.00 0.27 N ATOM 222 CA LYS A 16 -10.233 0.853 2.308 1.00 0.26 C ATOM 223 C LYS A 16 -9.222 1.265 1.250 1.00 0.19 C ATOM 224 O LYS A 16 -8.013 1.204 1.466 1.00 0.25 O ATOM 225 CB LYS A 16 -10.637 -0.610 2.110 1.00 0.30 C ATOM 226 CG LYS A 16 -9.536 -1.609 2.435 1.00 0.44 C ATOM 227 CD LYS A 16 -9.212 -1.612 3.920 1.00 1.16 C ATOM 228 CE LYS A 16 -8.163 -2.656 4.264 1.00 1.17 C ATOM 229 NZ LYS A 16 -7.935 -2.744 5.729 1.00 1.80 N ATOM 0 H LYS A 16 -12.230 1.269 1.827 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.775 0.961 3.291 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.503 -0.824 2.736 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.948 -0.753 1.075 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -9.846 -2.607 2.126 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -8.640 -1.363 1.866 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -8.855 -0.626 4.217 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -10.120 -1.807 4.490 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -8.479 -3.628 3.886 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -7.226 -2.409 3.764 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -7.213 -3.466 5.925 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -7.609 -1.823 6.086 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -8.823 -3.004 6.204 1.00 1.80 H new ATOM 243 N LEU A 17 -9.736 1.703 0.112 1.00 0.14 N ATOM 244 CA LEU A 17 -8.907 2.142 -0.996 1.00 0.13 C ATOM 245 C LEU A 17 -8.058 3.344 -0.592 1.00 0.15 C ATOM 246 O LEU A 17 -6.880 3.421 -0.936 1.00 0.19 O ATOM 247 CB LEU A 17 -9.802 2.490 -2.186 1.00 0.18 C ATOM 248 CG LEU A 17 -9.087 2.910 -3.473 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.237 1.777 -4.028 1.00 0.30 C ATOM 250 CD2 LEU A 17 -10.107 3.358 -4.504 1.00 0.36 C ATOM 0 H LEU A 17 -10.738 1.764 -0.068 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.229 1.337 -1.278 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.427 1.625 -2.409 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.470 3.297 -1.887 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.421 3.741 -3.240 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -7.743 2.107 -4.942 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.486 1.491 -3.292 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -8.873 0.920 -4.249 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.594 3.656 -5.418 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -10.789 2.536 -4.722 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.672 4.204 -4.113 1.00 0.36 H new ATOM 262 N ALA A 18 -8.654 4.269 0.155 1.00 0.16 N ATOM 263 CA ALA A 18 -7.932 5.445 0.627 1.00 0.21 C ATOM 264 C ALA A 18 -6.828 5.043 1.593 1.00 0.20 C ATOM 265 O ALA A 18 -5.718 5.572 1.536 1.00 0.23 O ATOM 266 CB ALA A 18 -8.884 6.426 1.292 1.00 0.27 C ATOM 0 H ALA A 18 -9.631 4.227 0.445 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.477 5.934 -0.234 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -8.327 7.297 1.637 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.641 6.741 0.574 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.368 5.944 2.142 1.00 0.27 H new ATOM 272 N LYS A 19 -7.133 4.090 2.466 1.00 0.19 N ATOM 273 CA LYS A 19 -6.146 3.582 3.407 1.00 0.22 C ATOM 274 C LYS A 19 -5.015 2.890 2.655 1.00 0.22 C ATOM 275 O LYS A 19 -3.847 3.017 3.018 1.00 0.27 O ATOM 276 CB LYS A 19 -6.798 2.614 4.398 1.00 0.29 C ATOM 277 CG LYS A 19 -5.825 2.019 5.404 1.00 0.43 C ATOM 278 CD LYS A 19 -5.169 3.095 6.256 1.00 1.34 C ATOM 279 CE LYS A 19 -4.166 2.498 7.230 1.00 1.73 C ATOM 280 NZ LYS A 19 -3.029 1.841 6.530 1.00 2.54 N ATOM 0 H LYS A 19 -8.053 3.656 2.541 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.734 4.421 3.968 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.588 3.137 4.936 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.272 1.805 3.843 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -6.352 1.316 6.048 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.057 1.454 4.877 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -4.667 3.816 5.611 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -5.934 3.640 6.808 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -3.784 3.283 7.883 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -4.669 1.770 7.867 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -2.320 1.538 7.228 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -3.376 1.012 6.006 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -2.595 2.513 5.866 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.376 2.175 1.596 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.400 1.504 0.749 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.118 0.681 -0.330 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.184 -0.066 -1.256 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.069 0.284 -2.595 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.213 -0.396 -3.438 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.456 -1.446 -2.946 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.580 -2.137 -3.773 1.00 0.48 O HETATM 302 CM 0A1 A 20 -2.075 -2.157 -5.120 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.556 -1.806 -1.620 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.416 -1.119 -0.787 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.472 2.527 0.103 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.252 2.379 0.136 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -3.047 -2.649 -5.143 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -2.177 -1.135 -5.486 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.377 -2.702 -5.756 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.782 -0.035 0.155 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.745 1.347 -0.923 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.373 2.054 1.419 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -1.958 -2.630 -1.230 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.133 -0.108 -4.486 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.492 -1.411 0.260 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -4.664 1.109 -2.987 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.802 0.831 1.364 1.00 0.22 H new ATOM 318 N GLN A 21 -4.062 3.581 -0.450 1.00 0.21 N ATOM 319 CA GLN A 21 -3.302 4.642 -1.104 1.00 0.26 C ATOM 320 C GLN A 21 -2.353 5.314 -0.125 1.00 0.29 C ATOM 321 O GLN A 21 -1.182 5.547 -0.434 1.00 0.34 O ATOM 322 CB GLN A 21 -4.247 5.693 -1.686 1.00 0.27 C ATOM 323 CG GLN A 21 -5.143 5.170 -2.797 1.00 0.30 C ATOM 324 CD GLN A 21 -4.370 4.542 -3.942 1.00 1.32 C ATOM 325 OE1 GLN A 21 -3.230 4.915 -4.226 1.00 1.99 O ATOM 326 NE2 GLN A 21 -4.992 3.588 -4.619 1.00 1.78 N ATOM 0 H GLN A 21 -5.072 3.724 -0.458 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.721 4.187 -1.907 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.872 6.089 -0.885 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.657 6.525 -2.070 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -5.831 4.432 -2.384 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.749 5.990 -3.183 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -5.936 3.307 -4.353 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -4.527 3.135 -5.406 1.00 1.78 H new ATOM 335 N ALA A 22 -2.864 5.617 1.057 1.00 0.27 N ATOM 336 CA ALA A 22 -2.086 6.309 2.075 1.00 0.33 C ATOM 337 C ALA A 22 -0.977 5.420 2.637 1.00 0.31 C ATOM 338 O ALA A 22 0.062 5.912 3.080 1.00 0.34 O ATOM 339 CB ALA A 22 -2.995 6.788 3.196 1.00 0.38 C ATOM 0 H ALA A 22 -3.819 5.394 1.337 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.614 7.171 1.604 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.401 7.304 3.951 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.742 7.472 2.792 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.495 5.932 3.650 1.00 0.38 H new ATOM 345 N ASP A 23 -1.197 4.114 2.608 1.00 0.28 N ATOM 346 CA ASP A 23 -0.227 3.166 3.144 1.00 0.28 C ATOM 347 C ASP A 23 0.853 2.886 2.109 1.00 0.24 C ATOM 348 O ASP A 23 1.988 2.551 2.448 1.00 0.24 O ATOM 349 CB ASP A 23 -0.912 1.862 3.562 1.00 0.30 C ATOM 350 CG ASP A 23 -0.110 1.088 4.593 1.00 0.36 C ATOM 351 OD1 ASP A 23 -0.153 1.462 5.785 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.549 0.095 4.231 1.00 0.55 O ATOM 0 H ASP A 23 -2.037 3.685 2.220 1.00 0.28 H new ATOM 0 HA ASP A 23 0.233 3.606 4.029 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.898 2.087 3.968 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.065 1.237 2.682 1.00 0.30 H new ATOM 357 N LEU A 24 0.493 3.041 0.838 1.00 0.24 N ATOM 358 CA LEU A 24 1.447 2.911 -0.256 1.00 0.22 C ATOM 359 C LEU A 24 2.530 3.975 -0.154 1.00 0.23 C ATOM 360 O LEU A 24 3.659 3.764 -0.585 1.00 0.22 O ATOM 361 CB LEU A 24 0.745 3.027 -1.605 1.00 0.26 C ATOM 362 CG LEU A 24 -0.136 1.841 -1.985 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.820 2.109 -3.308 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.685 0.562 -2.059 1.00 0.27 C ATOM 0 H LEU A 24 -0.458 3.258 0.541 1.00 0.24 H new ATOM 0 HA LEU A 24 1.907 1.926 -0.180 1.00 0.22 H new ATOM 0 HB2 LEU A 24 0.131 3.928 -1.600 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.501 3.160 -2.379 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.896 1.711 -1.215 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.447 1.258 -3.572 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.438 3.003 -3.224 1.00 0.32 H new ATOM 0 HD13 LEU A 24 -0.068 2.260 -4.082 1.00 0.32 H new ATOM 0 HD21 LEU A 24 0.037 -0.271 -2.331 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.467 0.674 -2.810 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.140 0.365 -1.088 1.00 0.27 H new ATOM 376 N ALA A 25 2.177 5.109 0.438 1.00 0.26 N ATOM 377 CA ALA A 25 3.124 6.196 0.646 1.00 0.30 C ATOM 378 C ALA A 25 4.263 5.744 1.552 1.00 0.28 C ATOM 379 O ALA A 25 5.376 6.264 1.493 1.00 0.33 O ATOM 380 CB ALA A 25 2.410 7.401 1.239 1.00 0.37 C ATOM 0 H ALA A 25 1.237 5.300 0.784 1.00 0.26 H new ATOM 0 HA ALA A 25 3.549 6.482 -0.316 1.00 0.30 H new ATOM 0 HB1 ALA A 25 3.125 8.209 1.391 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.628 7.733 0.556 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.964 7.126 2.195 1.00 0.37 H new ATOM 386 N LYS A 26 3.964 4.761 2.381 1.00 0.26 N ATOM 387 CA LYS A 26 4.947 4.165 3.268 1.00 0.28 C ATOM 388 C LYS A 26 5.677 3.038 2.548 1.00 0.22 C ATOM 389 O LYS A 26 6.906 3.021 2.465 1.00 0.22 O ATOM 390 CB LYS A 26 4.241 3.605 4.500 1.00 0.38 C ATOM 391 CG LYS A 26 3.447 4.639 5.280 1.00 0.49 C ATOM 392 CD LYS A 26 2.314 3.993 6.060 1.00 1.26 C ATOM 393 CE LYS A 26 2.808 2.889 6.981 1.00 1.78 C ATOM 394 NZ LYS A 26 1.680 2.164 7.621 1.00 2.48 N ATOM 0 H LYS A 26 3.032 4.353 2.459 1.00 0.26 H new ATOM 0 HA LYS A 26 5.668 4.925 3.570 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.569 2.805 4.189 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.984 3.158 5.161 1.00 0.38 H new ATOM 0 HG2 LYS A 26 4.109 5.167 5.966 1.00 0.49 H new ATOM 0 HG3 LYS A 26 3.041 5.382 4.594 1.00 0.49 H new ATOM 0 HD2 LYS A 26 1.801 4.753 6.649 1.00 1.26 H new ATOM 0 HD3 LYS A 26 1.583 3.583 5.363 1.00 1.26 H new ATOM 0 HE2 LYS A 26 3.417 2.186 6.413 1.00 1.78 H new ATOM 0 HE3 LYS A 26 3.450 3.317 7.751 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 2.050 1.365 8.175 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 1.163 2.812 8.250 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 1.036 1.807 6.887 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.889 2.112 2.011 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.410 0.917 1.361 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.255 0.011 0.923 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.697 -1.203 0.138 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.354 -1.354 -1.199 1.00 1.04 C HETATM 413 CE1 0A1 A 27 4.755 -2.456 -1.918 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.515 -3.438 -1.305 1.00 0.33 C HETATM 415 OH 0A1 A 27 5.929 -4.562 -2.007 1.00 0.42 O HETATM 416 CM 0A1 A 27 5.403 -4.556 -3.341 1.00 0.78 C HETATM 417 CE2 0A1 A 27 5.868 -3.307 0.020 1.00 1.02 C HETATM 418 CD2 0A1 A 27 5.461 -2.197 0.732 1.00 1.06 C HETATM 419 C 0A1 A 27 6.283 1.254 0.157 1.00 0.15 C HETATM 420 O 0A1 A 27 7.458 0.899 0.124 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 4.314 -4.549 -3.303 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 5.753 -3.667 -3.866 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 5.742 -5.447 -3.870 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.708 -0.318 1.807 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.560 0.591 0.316 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.882 2.239 2.114 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 6.467 -4.078 0.505 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 4.475 -2.556 -2.967 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 5.745 -2.100 1.780 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 3.756 -0.585 -1.688 1.00 1.04 H new HETATM 0 HA 0A1 A 27 6.033 0.397 2.088 1.00 0.19 H new ATOM 432 N GLN A 28 5.711 1.961 -0.813 1.00 0.15 N ATOM 433 CA GLN A 28 6.376 2.208 -2.089 1.00 0.22 C ATOM 434 C GLN A 28 7.662 3.006 -1.909 1.00 0.27 C ATOM 435 O GLN A 28 8.570 2.923 -2.734 1.00 0.36 O ATOM 436 CB GLN A 28 5.437 2.945 -3.045 1.00 0.27 C ATOM 437 CG GLN A 28 4.203 2.145 -3.428 1.00 0.37 C ATOM 438 CD GLN A 28 3.221 2.952 -4.253 1.00 0.45 C ATOM 439 OE1 GLN A 28 3.119 4.168 -4.104 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.494 2.285 -5.133 1.00 0.38 N ATOM 0 H GLN A 28 4.782 2.376 -0.739 1.00 0.15 H new ATOM 0 HA GLN A 28 6.638 1.239 -2.514 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.123 3.881 -2.582 1.00 0.27 H new ATOM 0 HB3 GLN A 28 5.986 3.205 -3.950 1.00 0.27 H new ATOM 0 HG2 GLN A 28 4.507 1.262 -3.991 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.708 1.791 -2.524 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.607 1.276 -5.228 1.00 0.38 H new ATOM 0 HE22 GLN A 28 1.820 2.780 -5.717 1.00 0.38 H new ATOM 449 N LYS A 29 7.733 3.773 -0.830 1.00 0.26 N ATOM 450 CA LYS A 29 8.906 4.567 -0.533 1.00 0.36 C ATOM 451 C LYS A 29 10.118 3.668 -0.293 1.00 0.43 C ATOM 452 O LYS A 29 11.074 3.677 -1.072 1.00 0.55 O ATOM 453 CB LYS A 29 8.640 5.438 0.692 1.00 0.38 C ATOM 454 CG LYS A 29 9.762 6.404 0.990 1.00 0.53 C ATOM 455 CD LYS A 29 9.475 7.242 2.224 1.00 0.84 C ATOM 456 CE LYS A 29 10.585 8.249 2.481 1.00 1.50 C ATOM 457 NZ LYS A 29 10.750 9.199 1.348 1.00 2.36 N ATOM 0 H LYS A 29 6.983 3.859 -0.144 1.00 0.26 H new ATOM 0 HA LYS A 29 9.123 5.208 -1.387 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.718 5.999 0.538 1.00 0.38 H new ATOM 0 HB3 LYS A 29 8.482 4.796 1.559 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.689 5.850 1.135 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.914 7.060 0.133 1.00 0.53 H new ATOM 0 HD2 LYS A 29 8.528 7.767 2.097 1.00 0.84 H new ATOM 0 HD3 LYS A 29 9.365 6.590 3.091 1.00 0.84 H new ATOM 0 HE2 LYS A 29 10.365 8.806 3.392 1.00 1.50 H new ATOM 0 HE3 LYS A 29 11.523 7.720 2.650 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 11.324 10.010 1.656 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 11.225 8.718 0.558 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 9.816 9.534 1.037 1.00 2.36 H new ATOM 471 N ASP A 30 10.066 2.882 0.778 1.00 0.41 N ATOM 472 CA ASP A 30 11.162 1.975 1.112 1.00 0.52 C ATOM 473 C ASP A 30 11.284 0.871 0.066 1.00 0.49 C ATOM 474 O ASP A 30 12.376 0.382 -0.206 1.00 0.61 O ATOM 475 CB ASP A 30 10.961 1.367 2.505 1.00 0.57 C ATOM 476 CG ASP A 30 12.113 0.465 2.919 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.977 -0.771 2.799 1.00 0.75 O ATOM 478 OD2 ASP A 30 13.162 0.987 3.353 1.00 0.94 O ATOM 0 H ASP A 30 9.280 2.854 1.428 1.00 0.41 H new ATOM 0 HA ASP A 30 12.087 2.552 1.118 1.00 0.52 H new ATOM 0 HB2 ASP A 30 10.851 2.169 3.235 1.00 0.57 H new ATOM 0 HB3 ASP A 30 10.033 0.795 2.518 1.00 0.57 H new ATOM 483 N LEU A 31 10.156 0.500 -0.530 1.00 0.37 N ATOM 484 CA LEU A 31 10.123 -0.549 -1.544 1.00 0.41 C ATOM 485 C LEU A 31 10.979 -0.156 -2.748 1.00 0.58 C ATOM 486 O LEU A 31 11.775 -0.956 -3.241 1.00 0.65 O ATOM 487 CB LEU A 31 8.660 -0.808 -1.962 1.00 0.39 C ATOM 488 CG LEU A 31 8.366 -2.021 -2.860 1.00 0.55 C ATOM 489 CD1 LEU A 31 8.710 -1.724 -4.305 1.00 1.16 C ATOM 490 CD2 LEU A 31 9.098 -3.264 -2.377 1.00 1.33 C ATOM 0 H LEU A 31 9.246 0.913 -0.327 1.00 0.37 H new ATOM 0 HA LEU A 31 10.538 -1.468 -1.130 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.068 -0.915 -1.053 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.298 0.082 -2.476 1.00 0.39 H new ATOM 0 HG LEU A 31 7.296 -2.221 -2.798 1.00 0.55 H new ATOM 0 HD11 LEU A 31 8.492 -2.599 -4.918 1.00 1.16 H new ATOM 0 HD12 LEU A 31 8.116 -0.879 -4.654 1.00 1.16 H new ATOM 0 HD13 LEU A 31 9.769 -1.480 -4.384 1.00 1.16 H new ATOM 0 HD21 LEU A 31 8.867 -4.101 -3.035 1.00 1.33 H new ATOM 0 HD22 LEU A 31 10.172 -3.080 -2.387 1.00 1.33 H new ATOM 0 HD23 LEU A 31 8.780 -3.502 -1.362 1.00 1.33 H new ATOM 502 N ALA A 32 10.810 1.078 -3.211 1.00 0.66 N ATOM 503 CA ALA A 32 11.579 1.585 -4.341 1.00 0.86 C ATOM 504 C ALA A 32 13.057 1.707 -3.989 1.00 0.94 C ATOM 505 O ALA A 32 13.926 1.498 -4.835 1.00 1.08 O ATOM 506 CB ALA A 32 11.034 2.926 -4.803 1.00 0.96 C ATOM 0 H ALA A 32 10.146 1.746 -2.820 1.00 0.66 H new ATOM 0 HA ALA A 32 11.482 0.870 -5.158 1.00 0.86 H new ATOM 0 HB1 ALA A 32 11.622 3.287 -5.647 1.00 0.96 H new ATOM 0 HB2 ALA A 32 9.994 2.810 -5.108 1.00 0.96 H new ATOM 0 HB3 ALA A 32 11.094 3.644 -3.985 1.00 0.96 H new ATOM 512 N ASP A 33 13.336 2.052 -2.742 1.00 0.91 N ATOM 513 CA ASP A 33 14.714 2.190 -2.280 1.00 1.06 C ATOM 514 C ASP A 33 15.370 0.822 -2.131 1.00 1.02 C ATOM 515 O ASP A 33 16.539 0.640 -2.465 1.00 1.18 O ATOM 516 CB ASP A 33 14.760 2.943 -0.949 1.00 1.12 C ATOM 517 CG ASP A 33 16.171 3.080 -0.411 1.00 1.31 C ATOM 518 OD1 ASP A 33 16.906 3.975 -0.878 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.552 2.290 0.480 1.00 1.38 O ATOM 0 H ASP A 33 12.630 2.242 -2.030 1.00 0.91 H new ATOM 0 HA ASP A 33 15.267 2.762 -3.025 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.326 3.934 -1.080 1.00 1.12 H new ATOM 0 HB3 ASP A 33 14.144 2.420 -0.217 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.597 -0.135 -1.638 1.00 0.84 N HETATM 525 CA 0A1 A 34 15.066 -1.500 -1.443 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.973 -2.319 -0.755 1.00 0.66 C HETATM 527 CG 0A1 A 34 14.361 -3.746 -0.442 1.00 0.70 C HETATM 528 CD1 0A1 A 34 13.694 -4.811 -1.032 1.00 1.27 C HETATM 529 CE1 0A1 A 34 14.037 -6.117 -0.744 1.00 1.35 C HETATM 530 CZ 0A1 A 34 15.061 -6.377 0.142 1.00 0.94 C HETATM 531 OH 0A1 A 34 15.394 -7.697 0.424 1.00 1.11 O HETATM 532 CM 0A1 A 34 16.745 -7.802 0.898 1.00 1.53 C HETATM 533 CE2 0A1 A 34 15.741 -5.330 0.739 1.00 1.52 C HETATM 534 CD2 0A1 A 34 15.388 -4.028 0.447 1.00 1.45 C HETATM 535 C 0A1 A 34 15.451 -2.141 -2.775 1.00 0.88 C HETATM 536 O 0A1 A 34 16.462 -2.836 -2.873 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 17.428 -7.427 0.136 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 16.858 -7.213 1.808 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 16.976 -8.846 1.110 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 13.693 -1.820 0.173 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 13.088 -2.328 -1.392 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.663 0.133 -1.327 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 16.553 -5.533 1.438 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 13.500 -6.940 -1.216 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 15.925 -3.208 0.923 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 12.885 -4.613 -1.735 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.955 -1.480 -0.813 1.00 0.82 H new HETATM 548 N NH2 A 35 14.649 -1.894 -3.801 1.00 1.14 N TER 551 NH2 A 35