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 Single : A 3 THR OG1 : rot 48:sc= 0.0475 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+ 170:sc= -0.0193 (180deg=-0.145) USER MOD Single : A 11 ASN : amide:sc= -0.894 K(o=-0.89,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00774) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.106 K(o=-0.11,f=-0.94) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.327 X(o=-0.33,f=-0.75) USER MOD Single : A 29 LYS NZ :NH3+ -167:sc= -0.038 (180deg=-0.203) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.466 -6.907 3.194 1.00 0.95 C HETATM 2 O ACE A 0 12.689 -5.869 3.811 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.319 -8.126 3.418 1.00 1.17 C HETATM 0 H1 ACE A 0 12.695 -8.946 3.774 1.00 1.17 H new HETATM 0 H2 ACE A 0 13.796 -8.414 2.481 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.084 -7.903 4.161 1.00 1.17 H new ATOM 7 N PRO A 1 11.462 -7.005 2.304 1.00 0.84 N ATOM 8 CA PRO A 1 10.639 -5.855 1.904 1.00 0.69 C ATOM 9 C PRO A 1 9.830 -5.265 3.057 1.00 0.57 C ATOM 10 O PRO A 1 9.586 -5.929 4.070 1.00 0.60 O ATOM 11 CB PRO A 1 9.692 -6.427 0.845 1.00 0.75 C ATOM 12 CG PRO A 1 9.716 -7.904 1.029 1.00 0.91 C ATOM 13 CD PRO A 1 11.059 -8.242 1.611 1.00 0.97 C ATOM 0 HA PRO A 1 11.264 -5.037 1.547 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.683 -6.034 0.971 1.00 0.75 H new ATOM 0 HB3 PRO A 1 10.018 -6.153 -0.159 1.00 0.75 H new ATOM 0 HG2 PRO A 1 8.914 -8.225 1.694 1.00 0.91 H new ATOM 0 HG3 PRO A 1 9.566 -8.415 0.078 1.00 0.91 H new ATOM 0 HD2 PRO A 1 10.996 -9.084 2.300 1.00 0.97 H new ATOM 0 HD3 PRO A 1 11.774 -8.517 0.835 1.00 0.97 H new ATOM 21 N PRO A 2 9.404 -4.001 2.908 1.00 0.51 N ATOM 22 CA PRO A 2 8.543 -3.335 3.887 1.00 0.47 C ATOM 23 C PRO A 2 7.143 -3.937 3.905 1.00 0.42 C ATOM 24 O PRO A 2 6.829 -4.814 3.098 1.00 0.43 O ATOM 25 CB PRO A 2 8.492 -1.884 3.401 1.00 0.50 C ATOM 26 CG PRO A 2 8.837 -1.936 1.954 1.00 0.55 C ATOM 27 CD PRO A 2 9.739 -3.123 1.772 1.00 0.56 C ATOM 0 HA PRO A 2 8.923 -3.437 4.904 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.502 -1.454 3.553 1.00 0.50 H new ATOM 0 HB3 PRO A 2 9.198 -1.261 3.950 1.00 0.50 H new ATOM 0 HG2 PRO A 2 7.939 -2.035 1.345 1.00 0.55 H new ATOM 0 HG3 PRO A 2 9.335 -1.019 1.641 1.00 0.55 H new ATOM 0 HD2 PRO A 2 9.560 -3.618 0.818 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.789 -2.833 1.788 1.00 0.56 H new ATOM 35 N THR A 3 6.312 -3.470 4.825 1.00 0.45 N ATOM 36 CA THR A 3 4.952 -3.960 4.942 1.00 0.45 C ATOM 37 C THR A 3 4.153 -3.690 3.669 1.00 0.38 C ATOM 38 O THR A 3 3.802 -2.544 3.374 1.00 0.44 O ATOM 39 CB THR A 3 4.243 -3.326 6.156 1.00 0.57 C ATOM 40 OG1 THR A 3 4.552 -1.926 6.232 1.00 0.63 O ATOM 41 CG2 THR A 3 4.659 -4.014 7.447 1.00 0.70 C ATOM 0 H THR A 3 6.560 -2.749 5.503 1.00 0.45 H new ATOM 0 HA THR A 3 5.005 -5.039 5.090 1.00 0.45 H new ATOM 0 HB THR A 3 3.168 -3.453 6.026 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.431 -1.516 5.350 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.146 -3.549 8.289 1.00 0.70 H new ATOM 0 HG22 THR A 3 4.393 -5.070 7.398 1.00 0.70 H new ATOM 0 HG23 THR A 3 5.736 -3.917 7.580 1.00 0.70 H new ATOM 49 N LYS A 4 3.886 -4.745 2.913 1.00 0.36 N ATOM 50 CA LYS A 4 3.158 -4.624 1.662 1.00 0.32 C ATOM 51 C LYS A 4 1.658 -4.753 1.898 1.00 0.30 C ATOM 52 O LYS A 4 1.188 -5.751 2.449 1.00 0.37 O ATOM 53 CB LYS A 4 3.639 -5.665 0.654 1.00 0.40 C ATOM 54 CG LYS A 4 3.608 -7.093 1.161 1.00 0.54 C ATOM 55 CD LYS A 4 4.243 -8.032 0.159 1.00 0.91 C ATOM 56 CE LYS A 4 3.402 -8.162 -1.102 1.00 1.42 C ATOM 57 NZ LYS A 4 3.980 -9.145 -2.054 1.00 1.96 N ATOM 0 H LYS A 4 4.165 -5.698 3.147 1.00 0.36 H new ATOM 0 HA LYS A 4 3.354 -3.635 1.248 1.00 0.32 H new ATOM 0 HB2 LYS A 4 3.021 -5.597 -0.242 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.659 -5.420 0.357 1.00 0.40 H new ATOM 0 HG2 LYS A 4 4.136 -7.158 2.112 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.577 -7.395 1.347 1.00 0.54 H new ATOM 0 HD2 LYS A 4 5.237 -7.668 -0.102 1.00 0.91 H new ATOM 0 HD3 LYS A 4 4.373 -9.015 0.613 1.00 0.91 H new ATOM 0 HE2 LYS A 4 2.391 -8.468 -0.834 1.00 1.42 H new ATOM 0 HE3 LYS A 4 3.323 -7.189 -1.588 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 3.378 -9.204 -2.900 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 4.935 -8.841 -2.330 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 4.032 -10.079 -1.600 1.00 1.96 H new ATOM 71 N PRO A 5 0.888 -3.732 1.501 1.00 0.29 N ATOM 72 CA PRO A 5 -0.558 -3.722 1.697 1.00 0.33 C ATOM 73 C PRO A 5 -1.279 -4.658 0.734 1.00 0.33 C ATOM 74 O PRO A 5 -0.841 -4.865 -0.398 1.00 0.42 O ATOM 75 CB PRO A 5 -0.942 -2.269 1.429 1.00 0.38 C ATOM 76 CG PRO A 5 0.111 -1.747 0.515 1.00 0.44 C ATOM 77 CD PRO A 5 1.370 -2.508 0.831 1.00 0.36 C ATOM 0 HA PRO A 5 -0.839 -4.071 2.691 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -1.929 -2.201 0.972 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -0.979 -1.695 2.355 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.176 -1.888 -0.527 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.257 -0.677 0.663 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.932 -2.743 -0.073 1.00 0.36 H new ATOM 0 HD3 PRO A 5 2.032 -1.933 1.478 1.00 0.36 H new ATOM 85 N THR A 6 -2.380 -5.227 1.198 1.00 0.41 N ATOM 86 CA THR A 6 -3.167 -6.152 0.398 1.00 0.48 C ATOM 87 C THR A 6 -3.946 -5.401 -0.683 1.00 0.36 C ATOM 88 O THR A 6 -4.334 -4.245 -0.496 1.00 0.34 O ATOM 89 CB THR A 6 -4.134 -6.963 1.294 1.00 0.68 C ATOM 90 OG1 THR A 6 -4.877 -7.911 0.518 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.098 -6.044 2.034 1.00 0.74 C ATOM 0 H THR A 6 -2.752 -5.062 2.134 1.00 0.41 H new ATOM 0 HA THR A 6 -2.483 -6.847 -0.089 1.00 0.48 H new ATOM 0 HB THR A 6 -3.528 -7.499 2.025 1.00 0.68 H new ATOM 0 HG1 THR A 6 -5.480 -8.413 1.105 1.00 0.79 H new ATOM 0 HG21 THR A 6 -5.765 -6.641 2.656 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.534 -5.356 2.664 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.686 -5.476 1.313 1.00 0.74 H new ATOM 99 N LYS A 7 -4.156 -6.051 -1.818 1.00 0.36 N ATOM 100 CA LYS A 7 -4.870 -5.440 -2.928 1.00 0.30 C ATOM 101 C LYS A 7 -6.364 -5.362 -2.625 1.00 0.28 C ATOM 102 O LYS A 7 -6.974 -6.351 -2.212 1.00 0.37 O ATOM 103 CB LYS A 7 -4.642 -6.233 -4.218 1.00 0.38 C ATOM 104 CG LYS A 7 -3.174 -6.416 -4.576 1.00 0.52 C ATOM 105 CD LYS A 7 -2.463 -5.083 -4.731 1.00 0.64 C ATOM 106 CE LYS A 7 -0.987 -5.265 -5.054 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.766 -5.995 -6.333 1.00 1.68 N ATOM 0 H LYS A 7 -3.841 -7.005 -1.994 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.484 -4.430 -3.064 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -5.107 -7.214 -4.117 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -5.146 -5.724 -5.040 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.681 -7.003 -3.801 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -3.094 -6.981 -5.504 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.940 -4.506 -5.523 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.566 -4.507 -3.811 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.508 -4.287 -5.111 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.506 -5.809 -4.242 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.240 -5.945 -6.592 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -1.045 -6.990 -6.217 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -1.339 -5.560 -7.084 1.00 1.68 H new ATOM 121 N PRO A 8 -6.967 -4.182 -2.811 1.00 0.30 N ATOM 122 CA PRO A 8 -8.392 -3.977 -2.555 1.00 0.36 C ATOM 123 C PRO A 8 -9.272 -4.638 -3.615 1.00 0.28 C ATOM 124 O PRO A 8 -9.496 -4.082 -4.690 1.00 0.35 O ATOM 125 CB PRO A 8 -8.542 -2.456 -2.589 1.00 0.55 C ATOM 126 CG PRO A 8 -7.430 -1.971 -3.451 1.00 0.73 C ATOM 127 CD PRO A 8 -6.302 -2.953 -3.288 1.00 0.37 C ATOM 0 HA PRO A 8 -8.710 -4.423 -1.613 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.511 -2.165 -2.996 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -8.477 -2.032 -1.587 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.745 -1.912 -4.493 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -7.118 -0.970 -3.155 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -5.780 -3.121 -4.230 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.562 -2.596 -2.572 1.00 0.37 H new ATOM 135 N GLY A 9 -9.745 -5.838 -3.316 1.00 0.31 N ATOM 136 CA GLY A 9 -10.595 -6.553 -4.246 1.00 0.37 C ATOM 137 C GLY A 9 -12.060 -6.459 -3.886 1.00 0.47 C ATOM 138 O GLY A 9 -12.837 -5.784 -4.561 1.00 0.51 O ATOM 0 H GLY A 9 -9.555 -6.331 -2.444 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.445 -6.154 -5.249 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -10.298 -7.601 -4.272 1.00 0.37 H new ATOM 142 N ASP A 10 -12.431 -7.134 -2.812 1.00 0.62 N ATOM 143 CA ASP A 10 -13.821 -7.163 -2.357 1.00 0.82 C ATOM 144 C ASP A 10 -14.057 -6.079 -1.316 1.00 0.85 C ATOM 145 O ASP A 10 -15.173 -5.603 -1.124 1.00 1.09 O ATOM 146 CB ASP A 10 -14.161 -8.538 -1.770 1.00 1.05 C ATOM 147 CG ASP A 10 -15.641 -8.712 -1.483 1.00 1.81 C ATOM 148 OD1 ASP A 10 -16.110 -8.266 -0.415 1.00 2.41 O ATOM 149 OD2 ASP A 10 -16.343 -9.317 -2.319 1.00 2.32 O ATOM 0 H ASP A 10 -11.789 -7.674 -2.232 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.470 -6.977 -3.213 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -13.838 -9.313 -2.465 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.598 -8.682 -0.848 1.00 1.05 H new ATOM 154 N ASN A 11 -12.981 -5.682 -0.664 1.00 0.71 N ATOM 155 CA ASN A 11 -13.026 -4.651 0.367 1.00 0.81 C ATOM 156 C ASN A 11 -12.586 -3.318 -0.219 1.00 0.62 C ATOM 157 O ASN A 11 -12.196 -2.405 0.507 1.00 0.71 O ATOM 158 CB ASN A 11 -12.121 -5.028 1.547 1.00 1.00 C ATOM 159 CG ASN A 11 -12.561 -6.293 2.260 1.00 1.72 C ATOM 160 OD1 ASN A 11 -11.734 -7.063 2.750 1.00 2.31 O ATOM 161 ND2 ASN A 11 -13.862 -6.512 2.343 1.00 2.49 N ATOM 0 H ASN A 11 -12.049 -6.062 -0.831 1.00 0.71 H new ATOM 0 HA ASN A 11 -14.050 -4.565 0.730 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -11.101 -5.159 1.186 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -12.104 -4.204 2.261 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -14.210 -7.341 2.825 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -14.518 -5.852 1.925 1.00 2.49 H new ATOM 168 N ALA A 12 -12.681 -3.213 -1.540 1.00 0.42 N ATOM 169 CA ALA A 12 -12.165 -2.067 -2.289 1.00 0.31 C ATOM 170 C ALA A 12 -12.999 -0.800 -2.100 1.00 0.32 C ATOM 171 O ALA A 12 -12.981 0.088 -2.954 1.00 0.40 O ATOM 172 CB ALA A 12 -12.099 -2.417 -3.760 1.00 0.32 C ATOM 0 H ALA A 12 -13.120 -3.923 -2.127 1.00 0.42 H new ATOM 0 HA ALA A 12 -11.171 -1.851 -1.898 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.715 -1.564 -4.320 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.438 -3.272 -3.901 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -13.097 -2.667 -4.120 1.00 0.32 H new ATOM 178 N THR A 13 -13.716 -0.723 -0.992 1.00 0.36 N ATOM 179 CA THR A 13 -14.458 0.474 -0.629 1.00 0.43 C ATOM 180 C THR A 13 -13.552 1.696 -0.645 1.00 0.33 C ATOM 181 O THR A 13 -12.363 1.591 -0.352 1.00 0.24 O ATOM 182 CB THR A 13 -15.076 0.342 0.771 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.100 -0.170 1.691 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.290 -0.565 0.745 1.00 0.74 C ATOM 0 H THR A 13 -13.801 -1.486 -0.320 1.00 0.36 H new ATOM 0 HA THR A 13 -15.253 0.593 -1.365 1.00 0.43 H new ATOM 0 HB THR A 13 -15.396 1.331 1.099 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.501 -0.250 2.582 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.709 -0.642 1.749 1.00 0.74 H new ATOM 0 HG22 THR A 13 -17.039 -0.151 0.070 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.997 -1.556 0.398 1.00 0.74 H new ATOM 192 N PRO A 14 -14.111 2.871 -0.958 1.00 0.40 N ATOM 193 CA PRO A 14 -13.340 4.110 -1.076 1.00 0.38 C ATOM 194 C PRO A 14 -12.547 4.410 0.191 1.00 0.30 C ATOM 195 O PRO A 14 -11.447 4.961 0.134 1.00 0.32 O ATOM 196 CB PRO A 14 -14.401 5.190 -1.323 1.00 0.52 C ATOM 197 CG PRO A 14 -15.716 4.559 -1.008 1.00 0.68 C ATOM 198 CD PRO A 14 -15.544 3.082 -1.207 1.00 0.56 C ATOM 0 HA PRO A 14 -12.599 4.052 -1.873 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.225 6.061 -0.691 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -14.372 5.535 -2.356 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.015 4.779 0.017 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -16.498 4.949 -1.659 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.161 2.509 -0.515 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.826 2.776 -2.214 1.00 0.56 H new ATOM 206 N GLU A 15 -13.104 4.010 1.329 1.00 0.34 N ATOM 207 CA GLU A 15 -12.455 4.203 2.613 1.00 0.38 C ATOM 208 C GLU A 15 -11.154 3.408 2.681 1.00 0.32 C ATOM 209 O GLU A 15 -10.090 3.956 2.975 1.00 0.39 O ATOM 210 CB GLU A 15 -13.395 3.777 3.736 1.00 0.53 C ATOM 211 CG GLU A 15 -14.692 4.565 3.772 1.00 0.69 C ATOM 212 CD GLU A 15 -15.652 4.066 4.831 1.00 1.65 C ATOM 213 OE1 GLU A 15 -15.492 4.442 6.010 1.00 1.97 O ATOM 214 OE2 GLU A 15 -16.580 3.302 4.489 1.00 2.44 O ATOM 0 H GLU A 15 -14.011 3.547 1.384 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.216 5.260 2.730 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -13.626 2.718 3.624 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -12.883 3.892 4.691 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -14.468 5.616 3.957 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.174 4.508 2.796 1.00 0.69 H new ATOM 221 N LYS A 16 -11.242 2.118 2.374 1.00 0.27 N ATOM 222 CA LYS A 16 -10.087 1.231 2.447 1.00 0.26 C ATOM 223 C LYS A 16 -9.161 1.475 1.263 1.00 0.19 C ATOM 224 O LYS A 16 -7.949 1.323 1.368 1.00 0.25 O ATOM 225 CB LYS A 16 -10.538 -0.231 2.459 1.00 0.30 C ATOM 226 CG LYS A 16 -9.471 -1.202 2.941 1.00 0.44 C ATOM 227 CD LYS A 16 -9.994 -2.628 2.968 1.00 1.16 C ATOM 228 CE LYS A 16 -9.039 -3.571 3.686 1.00 1.17 C ATOM 229 NZ LYS A 16 -7.726 -3.675 2.999 1.00 1.80 N ATOM 0 H LYS A 16 -12.103 1.663 2.072 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.548 1.442 3.370 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.416 -0.325 3.098 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.845 -0.514 1.452 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -8.601 -1.144 2.287 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -9.139 -0.915 3.939 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -10.965 -2.649 3.463 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -10.149 -2.977 1.947 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -8.886 -3.221 4.707 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -9.491 -4.561 3.753 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -7.128 -4.366 3.496 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -7.872 -3.985 2.017 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -7.258 -2.746 3.003 1.00 1.80 H new ATOM 243 N LEU A 17 -9.751 1.856 0.141 1.00 0.14 N ATOM 244 CA LEU A 17 -9.006 2.123 -1.075 1.00 0.13 C ATOM 245 C LEU A 17 -8.043 3.291 -0.880 1.00 0.15 C ATOM 246 O LEU A 17 -6.864 3.193 -1.212 1.00 0.19 O ATOM 247 CB LEU A 17 -9.984 2.417 -2.212 1.00 0.18 C ATOM 248 CG LEU A 17 -9.366 2.690 -3.583 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.602 1.478 -4.091 1.00 0.30 C ATOM 250 CD2 LEU A 17 -10.453 3.082 -4.567 1.00 0.36 C ATOM 0 H LEU A 17 -10.758 1.988 0.050 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.412 1.244 -1.327 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.664 1.570 -2.306 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.587 3.280 -1.930 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.658 3.513 -3.485 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -8.173 1.701 -5.068 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.803 1.232 -3.392 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -9.281 0.630 -4.178 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -10.008 3.276 -5.543 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -11.176 2.271 -4.653 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.957 3.981 -4.213 1.00 0.36 H new ATOM 262 N ALA A 18 -8.547 4.390 -0.331 1.00 0.16 N ATOM 263 CA ALA A 18 -7.715 5.554 -0.055 1.00 0.21 C ATOM 264 C ALA A 18 -6.709 5.242 1.044 1.00 0.20 C ATOM 265 O ALA A 18 -5.589 5.749 1.038 1.00 0.23 O ATOM 266 CB ALA A 18 -8.578 6.742 0.333 1.00 0.27 C ATOM 0 H ALA A 18 -9.527 4.499 -0.069 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.165 5.809 -0.961 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -7.941 7.603 0.536 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.259 6.979 -0.484 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.153 6.498 1.226 1.00 0.27 H new ATOM 272 N LYS A 19 -7.109 4.390 1.979 1.00 0.19 N ATOM 273 CA LYS A 19 -6.223 3.957 3.051 1.00 0.22 C ATOM 274 C LYS A 19 -5.096 3.102 2.472 1.00 0.22 C ATOM 275 O LYS A 19 -3.953 3.170 2.921 1.00 0.27 O ATOM 276 CB LYS A 19 -7.021 3.177 4.099 1.00 0.29 C ATOM 277 CG LYS A 19 -6.256 2.901 5.382 1.00 0.43 C ATOM 278 CD LYS A 19 -7.160 2.288 6.442 1.00 1.34 C ATOM 279 CE LYS A 19 -7.668 0.918 6.024 1.00 1.73 C ATOM 280 NZ LYS A 19 -8.617 0.345 7.014 1.00 2.54 N ATOM 0 H LYS A 19 -8.044 3.984 2.016 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.781 4.827 3.536 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.925 3.735 4.341 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.338 2.228 3.666 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -5.425 2.227 5.175 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.827 3.829 5.759 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -6.613 2.202 7.381 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -8.007 2.950 6.625 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -8.160 0.995 5.054 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -6.823 0.241 5.900 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -8.937 -0.589 6.688 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -8.142 0.246 7.934 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -9.437 0.976 7.114 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.439 2.308 1.464 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.464 1.539 0.702 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.195 0.639 -0.306 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.300 -0.041 -1.322 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.332 0.330 -2.660 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.529 -0.291 -3.593 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.670 -1.304 -3.199 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.847 -1.947 -4.119 1.00 0.48 O HETATM 302 CM 0A1 A 20 -2.178 -1.577 -5.466 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.624 -1.686 -1.875 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.435 -1.059 -0.948 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.495 2.477 -0.013 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.287 2.253 -0.017 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -3.212 -1.852 -5.675 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -2.057 -0.501 -5.588 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.517 -2.097 -6.159 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.743 -0.126 0.244 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.933 1.239 -0.838 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.436 2.193 1.280 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -1.949 -2.482 -1.560 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.570 0.014 -4.639 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.394 -1.370 0.096 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -5.004 1.127 -2.978 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.888 0.911 1.381 1.00 0.22 H new ATOM 318 N GLN A 21 -4.038 3.538 -0.599 1.00 0.21 N ATOM 319 CA GLN A 21 -3.229 4.536 -1.294 1.00 0.26 C ATOM 320 C GLN A 21 -2.283 5.237 -0.326 1.00 0.29 C ATOM 321 O GLN A 21 -1.118 5.479 -0.643 1.00 0.34 O ATOM 322 CB GLN A 21 -4.129 5.567 -1.978 1.00 0.27 C ATOM 323 CG GLN A 21 -5.074 4.963 -3.004 1.00 0.30 C ATOM 324 CD GLN A 21 -4.351 4.183 -4.086 1.00 1.32 C ATOM 325 OE1 GLN A 21 -3.222 4.505 -4.457 1.00 1.99 O ATOM 326 NE2 GLN A 21 -4.999 3.147 -4.596 1.00 1.78 N ATOM 0 H GLN A 21 -5.040 3.731 -0.607 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.635 4.023 -2.050 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.714 6.087 -1.219 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.505 6.315 -2.467 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -5.779 4.304 -2.497 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.658 5.759 -3.466 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -5.934 2.914 -4.260 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -4.564 2.582 -5.325 1.00 1.78 H new ATOM 335 N ALA A 22 -2.792 5.564 0.853 1.00 0.27 N ATOM 336 CA ALA A 22 -1.983 6.200 1.885 1.00 0.33 C ATOM 337 C ALA A 22 -0.915 5.242 2.403 1.00 0.31 C ATOM 338 O ALA A 22 0.195 5.651 2.740 1.00 0.34 O ATOM 339 CB ALA A 22 -2.867 6.680 3.026 1.00 0.38 C ATOM 0 H ALA A 22 -3.763 5.400 1.120 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.481 7.062 1.446 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.250 7.153 3.790 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.591 7.401 2.647 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.394 5.830 3.460 1.00 0.38 H new ATOM 345 N ASP A 23 -1.257 3.962 2.450 1.00 0.28 N ATOM 346 CA ASP A 23 -0.327 2.934 2.899 1.00 0.28 C ATOM 347 C ASP A 23 0.780 2.740 1.869 1.00 0.24 C ATOM 348 O ASP A 23 1.928 2.461 2.217 1.00 0.24 O ATOM 349 CB ASP A 23 -1.063 1.613 3.127 1.00 0.30 C ATOM 350 CG ASP A 23 -0.276 0.649 3.989 1.00 0.36 C ATOM 351 OD1 ASP A 23 -0.515 0.599 5.211 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.598 -0.064 3.445 1.00 0.55 O ATOM 0 H ASP A 23 -2.176 3.609 2.182 1.00 0.28 H new ATOM 0 HA ASP A 23 0.117 3.256 3.841 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -2.025 1.814 3.599 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.271 1.147 2.164 1.00 0.30 H new ATOM 357 N LEU A 24 0.429 2.911 0.599 1.00 0.24 N ATOM 358 CA LEU A 24 1.395 2.827 -0.488 1.00 0.22 C ATOM 359 C LEU A 24 2.462 3.899 -0.344 1.00 0.23 C ATOM 360 O LEU A 24 3.619 3.685 -0.702 1.00 0.22 O ATOM 361 CB LEU A 24 0.704 2.974 -1.839 1.00 0.26 C ATOM 362 CG LEU A 24 -0.172 1.795 -2.256 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.780 2.047 -3.622 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.638 0.507 -2.263 1.00 0.27 C ATOM 0 H LEU A 24 -0.525 3.110 0.297 1.00 0.24 H new ATOM 0 HA LEU A 24 1.868 1.846 -0.436 1.00 0.22 H new ATOM 0 HB2 LEU A 24 0.088 3.873 -1.818 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.466 3.128 -2.603 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.980 1.690 -1.532 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.402 1.198 -3.906 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.391 2.949 -3.587 1.00 0.32 H new ATOM 0 HD13 LEU A 24 0.015 2.176 -4.356 1.00 0.32 H new ATOM 0 HD21 LEU A 24 -0.002 -0.323 -2.562 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.465 0.601 -2.967 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.032 0.320 -1.264 1.00 0.27 H new ATOM 376 N ALA A 25 2.066 5.045 0.196 1.00 0.26 N ATOM 377 CA ALA A 25 2.989 6.149 0.420 1.00 0.30 C ATOM 378 C ALA A 25 4.066 5.759 1.424 1.00 0.28 C ATOM 379 O ALA A 25 5.166 6.310 1.426 1.00 0.33 O ATOM 380 CB ALA A 25 2.232 7.377 0.896 1.00 0.37 C ATOM 0 H ALA A 25 1.107 5.234 0.488 1.00 0.26 H new ATOM 0 HA ALA A 25 3.479 6.386 -0.524 1.00 0.30 H new ATOM 0 HB1 ALA A 25 2.933 8.196 1.060 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.502 7.670 0.141 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.717 7.148 1.829 1.00 0.37 H new ATOM 386 N LYS A 26 3.734 4.808 2.278 1.00 0.26 N ATOM 387 CA LYS A 26 4.671 4.290 3.261 1.00 0.28 C ATOM 388 C LYS A 26 5.440 3.108 2.685 1.00 0.22 C ATOM 389 O LYS A 26 6.667 3.033 2.787 1.00 0.22 O ATOM 390 CB LYS A 26 3.924 3.848 4.517 1.00 0.38 C ATOM 391 CG LYS A 26 3.152 4.960 5.204 1.00 0.49 C ATOM 392 CD LYS A 26 2.429 4.435 6.429 1.00 1.26 C ATOM 393 CE LYS A 26 1.684 5.534 7.164 1.00 1.78 C ATOM 394 NZ LYS A 26 0.953 5.005 8.347 1.00 2.48 N ATOM 0 H LYS A 26 2.812 4.374 2.311 1.00 0.26 H new ATOM 0 HA LYS A 26 5.374 5.082 3.520 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.231 3.049 4.252 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.640 3.428 5.223 1.00 0.38 H new ATOM 0 HG2 LYS A 26 3.835 5.758 5.494 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.433 5.393 4.509 1.00 0.49 H new ATOM 0 HD2 LYS A 26 1.726 3.658 6.130 1.00 1.26 H new ATOM 0 HD3 LYS A 26 3.149 3.971 7.104 1.00 1.26 H new ATOM 0 HE2 LYS A 26 2.389 6.301 7.485 1.00 1.78 H new ATOM 0 HE3 LYS A 26 0.979 6.013 6.485 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 0.456 5.784 8.825 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 0.263 4.291 8.038 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 1.629 4.570 9.007 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.702 2.189 2.073 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.281 0.983 1.500 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.175 0.079 0.948 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.684 -1.116 0.167 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.274 -1.337 -1.140 1.00 1.04 C HETATM 413 CE1 0A1 A 27 4.734 -2.420 -1.859 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.622 -3.304 -1.274 1.00 0.33 C HETATM 415 OH 0A1 A 27 6.092 -4.394 -1.984 1.00 0.42 O HETATM 416 CM 0A1 A 27 5.081 -4.873 -2.881 1.00 0.78 C HETATM 417 CE2 0A1 A 27 6.049 -3.103 0.021 1.00 1.02 C HETATM 418 CD2 0A1 A 27 5.580 -2.015 0.733 1.00 1.06 C HETATM 419 C 0A1 A 27 6.280 1.320 0.401 1.00 0.15 C HETATM 420 O 0A1 A 27 7.448 0.947 0.486 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 4.201 -5.171 -2.311 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 4.810 -4.082 -3.580 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 5.463 -5.731 -3.434 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.563 -0.276 1.777 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.525 0.671 0.303 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.691 2.324 2.062 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 6.752 -3.798 0.481 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 4.399 -2.579 -2.884 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 5.919 -1.859 1.757 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 3.576 -0.642 -1.607 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.814 0.455 2.291 1.00 0.19 H new ATOM 432 N GLN A 28 5.822 2.044 -0.612 1.00 0.15 N ATOM 433 CA GLN A 28 6.656 2.376 -1.760 1.00 0.22 C ATOM 434 C GLN A 28 7.833 3.266 -1.369 1.00 0.27 C ATOM 435 O GLN A 28 8.845 3.303 -2.069 1.00 0.36 O ATOM 436 CB GLN A 28 5.821 3.047 -2.846 1.00 0.27 C ATOM 437 CG GLN A 28 4.880 2.090 -3.562 1.00 0.37 C ATOM 438 CD GLN A 28 4.013 2.792 -4.584 1.00 0.45 C ATOM 439 OE1 GLN A 28 4.398 3.825 -5.133 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.854 2.224 -4.871 1.00 0.38 N ATOM 0 H GLN A 28 4.873 2.414 -0.662 1.00 0.15 H new ATOM 0 HA GLN A 28 7.065 1.444 -2.149 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.238 3.853 -2.400 1.00 0.27 H new ATOM 0 HB3 GLN A 28 6.488 3.504 -3.577 1.00 0.27 H new ATOM 0 HG2 GLN A 28 5.463 1.313 -4.056 1.00 0.37 H new ATOM 0 HG3 GLN A 28 4.244 1.594 -2.829 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.573 1.368 -4.392 1.00 0.38 H new ATOM 0 HE22 GLN A 28 2.241 2.642 -5.571 1.00 0.38 H new ATOM 449 N LYS A 29 7.702 3.975 -0.254 1.00 0.26 N ATOM 450 CA LYS A 29 8.779 4.797 0.260 1.00 0.36 C ATOM 451 C LYS A 29 9.971 3.925 0.645 1.00 0.43 C ATOM 452 O LYS A 29 11.075 4.089 0.123 1.00 0.55 O ATOM 453 CB LYS A 29 8.294 5.589 1.472 1.00 0.38 C ATOM 454 CG LYS A 29 9.362 6.472 2.078 1.00 0.53 C ATOM 455 CD LYS A 29 8.852 7.209 3.306 1.00 0.84 C ATOM 456 CE LYS A 29 9.933 8.082 3.927 1.00 1.50 C ATOM 457 NZ LYS A 29 11.099 7.284 4.395 1.00 2.36 N ATOM 0 H LYS A 29 6.853 3.994 0.311 1.00 0.26 H new ATOM 0 HA LYS A 29 9.094 5.494 -0.517 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.446 6.207 1.177 1.00 0.38 H new ATOM 0 HB3 LYS A 29 7.934 4.894 2.231 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.225 5.865 2.350 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.702 7.194 1.335 1.00 0.53 H new ATOM 0 HD2 LYS A 29 7.998 7.828 3.031 1.00 0.84 H new ATOM 0 HD3 LYS A 29 8.499 6.488 4.043 1.00 0.84 H new ATOM 0 HE2 LYS A 29 10.268 8.818 3.196 1.00 1.50 H new ATOM 0 HE3 LYS A 29 9.513 8.636 4.767 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 11.704 7.875 5.000 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 10.763 6.463 4.938 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 11.647 6.955 3.574 1.00 2.36 H new ATOM 471 N ASP A 30 9.738 2.994 1.563 1.00 0.41 N ATOM 472 CA ASP A 30 10.782 2.077 2.005 1.00 0.52 C ATOM 473 C ASP A 30 11.150 1.109 0.883 1.00 0.49 C ATOM 474 O ASP A 30 12.298 0.686 0.761 1.00 0.61 O ATOM 475 CB ASP A 30 10.332 1.306 3.247 1.00 0.57 C ATOM 476 CG ASP A 30 11.448 0.475 3.851 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.445 -0.760 3.678 1.00 0.75 O ATOM 478 OD2 ASP A 30 12.334 1.058 4.511 1.00 0.94 O ATOM 0 H ASP A 30 8.835 2.854 2.016 1.00 0.41 H new ATOM 0 HA ASP A 30 11.665 2.661 2.264 1.00 0.52 H new ATOM 0 HB2 ASP A 30 9.962 2.009 3.993 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.499 0.654 2.984 1.00 0.57 H new ATOM 483 N LEU A 31 10.164 0.782 0.053 1.00 0.37 N ATOM 484 CA LEU A 31 10.365 -0.115 -1.077 1.00 0.41 C ATOM 485 C LEU A 31 11.371 0.468 -2.065 1.00 0.58 C ATOM 486 O LEU A 31 12.129 -0.267 -2.697 1.00 0.65 O ATOM 487 CB LEU A 31 9.035 -0.364 -1.786 1.00 0.39 C ATOM 488 CG LEU A 31 9.059 -1.407 -2.902 1.00 0.55 C ATOM 489 CD1 LEU A 31 9.263 -2.800 -2.330 1.00 1.16 C ATOM 490 CD2 LEU A 31 7.773 -1.341 -3.707 1.00 1.33 C ATOM 0 H LEU A 31 9.209 1.130 0.145 1.00 0.37 H new ATOM 0 HA LEU A 31 10.759 -1.058 -0.698 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.301 -0.673 -1.042 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.686 0.580 -2.205 1.00 0.39 H new ATOM 0 HG LEU A 31 9.896 -1.188 -3.565 1.00 0.55 H new ATOM 0 HD11 LEU A 31 9.277 -3.528 -3.141 1.00 1.16 H new ATOM 0 HD12 LEU A 31 10.210 -2.837 -1.792 1.00 1.16 H new ATOM 0 HD13 LEU A 31 8.448 -3.035 -1.646 1.00 1.16 H new ATOM 0 HD21 LEU A 31 7.801 -2.089 -4.500 1.00 1.33 H new ATOM 0 HD22 LEU A 31 6.924 -1.538 -3.053 1.00 1.33 H new ATOM 0 HD23 LEU A 31 7.670 -0.349 -4.147 1.00 1.33 H new ATOM 502 N ALA A 32 11.366 1.790 -2.196 1.00 0.66 N ATOM 503 CA ALA A 32 12.316 2.479 -3.061 1.00 0.86 C ATOM 504 C ALA A 32 13.746 2.272 -2.570 1.00 0.94 C ATOM 505 O ALA A 32 14.688 2.252 -3.362 1.00 1.08 O ATOM 506 CB ALA A 32 11.990 3.962 -3.133 1.00 0.96 C ATOM 0 H ALA A 32 10.713 2.407 -1.713 1.00 0.66 H new ATOM 0 HA ALA A 32 12.234 2.055 -4.062 1.00 0.86 H new ATOM 0 HB1 ALA A 32 12.709 4.461 -3.783 1.00 0.96 H new ATOM 0 HB2 ALA A 32 10.985 4.095 -3.534 1.00 0.96 H new ATOM 0 HB3 ALA A 32 12.042 4.395 -2.134 1.00 0.96 H new ATOM 512 N ASP A 33 13.897 2.115 -1.261 1.00 0.91 N ATOM 513 CA ASP A 33 15.205 1.864 -0.660 1.00 1.06 C ATOM 514 C ASP A 33 15.529 0.376 -0.708 1.00 1.02 C ATOM 515 O ASP A 33 16.687 -0.019 -0.854 1.00 1.18 O ATOM 516 CB ASP A 33 15.233 2.370 0.784 1.00 1.12 C ATOM 517 CG ASP A 33 16.532 2.043 1.496 1.00 1.31 C ATOM 518 OD1 ASP A 33 17.604 2.469 1.021 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.483 1.371 2.551 1.00 1.38 O ATOM 0 H ASP A 33 13.129 2.157 -0.592 1.00 0.91 H new ATOM 0 HA ASP A 33 15.961 2.404 -1.230 1.00 1.06 H new ATOM 0 HB2 ASP A 33 15.083 3.450 0.789 1.00 1.12 H new ATOM 0 HB3 ASP A 33 14.401 1.930 1.335 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.492 -0.443 -0.586 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.618 -1.889 -0.719 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.273 -2.554 -0.427 1.00 0.66 C HETATM 527 CG 0A1 A 34 13.278 -4.055 -0.613 1.00 0.70 C HETATM 528 CD1 0A1 A 34 12.579 -4.642 -1.658 1.00 1.27 C HETATM 529 CE1 0A1 A 34 12.587 -6.009 -1.843 1.00 1.35 C HETATM 530 CZ 0A1 A 34 13.300 -6.814 -0.979 1.00 0.94 C HETATM 531 OH 0A1 A 34 13.298 -8.192 -1.185 1.00 1.11 O HETATM 532 CM 0A1 A 34 14.412 -8.820 -0.528 1.00 1.53 C HETATM 533 CE2 0A1 A 34 14.006 -6.247 0.070 1.00 1.52 C HETATM 534 CD2 0A1 A 34 13.992 -4.880 0.245 1.00 1.45 C HETATM 535 C 0A1 A 34 15.095 -2.264 -2.123 1.00 0.88 C HETATM 536 O 0A1 A 34 15.779 -3.268 -2.315 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 15.343 -8.412 -0.921 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 14.357 -8.630 0.544 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 14.382 -9.895 -0.708 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 12.981 -2.326 0.598 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.515 -2.120 -1.079 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.595 -0.031 -0.331 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 14.571 -6.880 0.755 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 12.031 -6.452 -2.670 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 14.551 -4.440 1.071 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 12.014 -4.012 -2.345 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.358 -2.242 -0.000 1.00 0.82 H new HETATM 548 N NH2 A 35 14.735 -1.452 -3.107 1.00 1.14 N TER 551 NH2 A 35