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 46:sc= 0.275 USER MOD Single : A 4 LYS NZ :NH3+ 164:sc= -0.0589 (180deg=-0.415) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -1.2 K(o=-1.2,f=-8.5!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00838 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.47 X(o=-0.47,f=0) USER MOD Single : A 26 LYS NZ :NH3+ -170:sc= -0.0185 (180deg=-0.174) USER MOD Single : A 28 GLN : amide:sc=-0.00346 K(o=-0.0035,f=-0.98) USER MOD Single : A 29 LYS NZ :NH3+ -164:sc= -0.0651 (180deg=-0.412) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.858 -6.194 2.069 1.00 0.95 C HETATM 2 O ACE A 0 12.994 -5.014 2.399 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.959 -7.187 2.278 1.00 1.17 C HETATM 0 H1 ACE A 0 13.609 -7.986 2.932 1.00 1.17 H new HETATM 0 H2 ACE A 0 14.256 -7.609 1.318 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.814 -6.691 2.736 1.00 1.17 H new ATOM 7 N PRO A 1 11.735 -6.648 1.504 1.00 0.84 N ATOM 8 CA PRO A 1 10.627 -5.772 1.168 1.00 0.69 C ATOM 9 C PRO A 1 9.894 -5.278 2.409 1.00 0.57 C ATOM 10 O PRO A 1 9.780 -6.001 3.402 1.00 0.60 O ATOM 11 CB PRO A 1 9.707 -6.639 0.304 1.00 0.75 C ATOM 12 CG PRO A 1 10.377 -7.964 0.143 1.00 0.91 C ATOM 13 CD PRO A 1 11.440 -8.054 1.198 1.00 0.97 C ATOM 0 HA PRO A 1 10.966 -4.872 0.655 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.732 -6.755 0.777 1.00 0.75 H new ATOM 0 HB3 PRO A 1 9.537 -6.173 -0.666 1.00 0.75 H new ATOM 0 HG2 PRO A 1 9.657 -8.775 0.252 1.00 0.91 H new ATOM 0 HG3 PRO A 1 10.813 -8.056 -0.852 1.00 0.91 H new ATOM 0 HD2 PRO A 1 11.088 -8.592 2.078 1.00 0.97 H new ATOM 0 HD3 PRO A 1 12.323 -8.580 0.835 1.00 0.97 H new ATOM 21 N PRO A 2 9.397 -4.037 2.367 1.00 0.51 N ATOM 22 CA PRO A 2 8.649 -3.450 3.478 1.00 0.47 C ATOM 23 C PRO A 2 7.271 -4.074 3.635 1.00 0.42 C ATOM 24 O PRO A 2 6.899 -4.984 2.888 1.00 0.43 O ATOM 25 CB PRO A 2 8.530 -1.976 3.088 1.00 0.50 C ATOM 26 CG PRO A 2 8.661 -1.945 1.605 1.00 0.55 C ATOM 27 CD PRO A 2 9.529 -3.112 1.227 1.00 0.56 C ATOM 0 HA PRO A 2 9.145 -3.610 4.435 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.573 -1.562 3.406 1.00 0.50 H new ATOM 0 HB3 PRO A 2 9.309 -1.380 3.563 1.00 0.50 H new ATOM 0 HG2 PRO A 2 7.684 -2.018 1.128 1.00 0.55 H new ATOM 0 HG3 PRO A 2 9.107 -1.007 1.275 1.00 0.55 H new ATOM 0 HD2 PRO A 2 9.195 -3.573 0.298 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.565 -2.807 1.078 1.00 0.56 H new ATOM 35 N THR A 3 6.523 -3.590 4.612 1.00 0.45 N ATOM 36 CA THR A 3 5.178 -4.070 4.865 1.00 0.45 C ATOM 37 C THR A 3 4.260 -3.777 3.682 1.00 0.38 C ATOM 38 O THR A 3 3.788 -2.652 3.515 1.00 0.44 O ATOM 39 CB THR A 3 4.604 -3.421 6.136 1.00 0.57 C ATOM 40 OG1 THR A 3 4.817 -2.002 6.095 1.00 0.63 O ATOM 41 CG2 THR A 3 5.252 -4.004 7.380 1.00 0.70 C ATOM 0 H THR A 3 6.831 -2.856 5.249 1.00 0.45 H new ATOM 0 HA THR A 3 5.232 -5.149 5.006 1.00 0.45 H new ATOM 0 HB THR A 3 3.534 -3.627 6.176 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.574 -1.660 5.209 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.830 -3.530 8.266 1.00 0.70 H new ATOM 0 HG22 THR A 3 5.065 -5.077 7.419 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.327 -3.824 7.349 1.00 0.70 H new ATOM 49 N LYS A 4 4.045 -4.779 2.845 1.00 0.36 N ATOM 50 CA LYS A 4 3.176 -4.630 1.695 1.00 0.32 C ATOM 51 C LYS A 4 1.714 -4.798 2.099 1.00 0.30 C ATOM 52 O LYS A 4 1.353 -5.752 2.792 1.00 0.37 O ATOM 53 CB LYS A 4 3.554 -5.626 0.581 1.00 0.40 C ATOM 54 CG LYS A 4 3.116 -7.072 0.802 1.00 0.54 C ATOM 55 CD LYS A 4 3.862 -7.746 1.940 1.00 0.91 C ATOM 56 CE LYS A 4 3.473 -9.208 2.063 1.00 1.42 C ATOM 57 NZ LYS A 4 3.775 -9.975 0.827 1.00 1.96 N ATOM 0 H LYS A 4 4.462 -5.705 2.943 1.00 0.36 H new ATOM 0 HA LYS A 4 3.309 -3.622 1.301 1.00 0.32 H new ATOM 0 HB2 LYS A 4 3.121 -5.275 -0.356 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.637 -5.610 0.458 1.00 0.40 H new ATOM 0 HG2 LYS A 4 2.046 -7.095 1.011 1.00 0.54 H new ATOM 0 HG3 LYS A 4 3.274 -7.639 -0.116 1.00 0.54 H new ATOM 0 HD2 LYS A 4 4.936 -7.666 1.772 1.00 0.91 H new ATOM 0 HD3 LYS A 4 3.646 -7.230 2.876 1.00 0.91 H new ATOM 0 HE2 LYS A 4 4.004 -9.654 2.904 1.00 1.42 H new ATOM 0 HE3 LYS A 4 2.408 -9.282 2.283 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 3.753 -10.993 1.036 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 3.065 -9.755 0.100 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 4.719 -9.714 0.478 1.00 1.96 H new ATOM 71 N PRO A 5 0.860 -3.848 1.705 1.00 0.29 N ATOM 72 CA PRO A 5 -0.571 -3.927 1.973 1.00 0.33 C ATOM 73 C PRO A 5 -1.279 -4.865 1.001 1.00 0.33 C ATOM 74 O PRO A 5 -0.938 -4.920 -0.183 1.00 0.42 O ATOM 75 CB PRO A 5 -1.041 -2.487 1.770 1.00 0.38 C ATOM 76 CG PRO A 5 -0.088 -1.901 0.786 1.00 0.44 C ATOM 77 CD PRO A 5 1.224 -2.615 0.978 1.00 0.36 C ATOM 0 HA PRO A 5 -0.789 -4.323 2.965 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -2.064 -2.456 1.395 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -1.029 -1.933 2.708 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.454 -2.031 -0.232 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.027 -0.829 0.949 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.699 -2.841 0.023 1.00 0.36 H new ATOM 0 HD3 PRO A 5 1.928 -2.009 1.548 1.00 0.36 H new ATOM 85 N THR A 6 -2.246 -5.615 1.508 1.00 0.41 N ATOM 86 CA THR A 6 -3.041 -6.492 0.668 1.00 0.48 C ATOM 87 C THR A 6 -3.864 -5.661 -0.314 1.00 0.36 C ATOM 88 O THR A 6 -4.362 -4.583 0.028 1.00 0.34 O ATOM 89 CB THR A 6 -3.957 -7.410 1.511 1.00 0.68 C ATOM 90 OG1 THR A 6 -4.773 -8.226 0.661 1.00 0.79 O ATOM 91 CG2 THR A 6 -4.843 -6.603 2.448 1.00 0.74 C ATOM 0 H THR A 6 -2.497 -5.633 2.496 1.00 0.41 H new ATOM 0 HA THR A 6 -2.363 -7.137 0.109 1.00 0.48 H new ATOM 0 HB THR A 6 -3.312 -8.050 2.113 1.00 0.68 H new ATOM 0 HG1 THR A 6 -5.345 -8.802 1.211 1.00 0.79 H new ATOM 0 HG21 THR A 6 -5.474 -7.279 3.025 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.220 -6.021 3.126 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.472 -5.930 1.865 1.00 0.74 H new ATOM 99 N LYS A 7 -3.986 -6.150 -1.535 1.00 0.36 N ATOM 100 CA LYS A 7 -4.616 -5.387 -2.599 1.00 0.30 C ATOM 101 C LYS A 7 -6.138 -5.480 -2.495 1.00 0.28 C ATOM 102 O LYS A 7 -6.691 -6.575 -2.375 1.00 0.37 O ATOM 103 CB LYS A 7 -4.128 -5.886 -3.966 1.00 0.38 C ATOM 104 CG LYS A 7 -2.610 -6.030 -4.054 1.00 0.52 C ATOM 105 CD LYS A 7 -1.898 -4.778 -3.560 1.00 0.64 C ATOM 106 CE LYS A 7 -0.388 -4.966 -3.496 1.00 0.88 C ATOM 107 NZ LYS A 7 0.217 -5.091 -4.847 1.00 1.68 N ATOM 0 H LYS A 7 -3.657 -7.074 -1.815 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.335 -4.339 -2.495 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -4.590 -6.850 -4.178 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -4.465 -5.194 -4.738 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.291 -6.888 -3.463 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -2.322 -6.229 -5.086 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.131 -3.944 -4.222 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.273 -4.515 -2.571 1.00 0.64 H new ATOM 0 HE2 LYS A 7 0.061 -4.120 -2.975 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.158 -5.858 -2.912 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 1.245 -5.217 -4.757 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.191 -5.913 -5.335 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 0.021 -4.230 -5.396 1.00 1.68 H new ATOM 121 N PRO A 8 -6.837 -4.332 -2.527 1.00 0.30 N ATOM 122 CA PRO A 8 -8.293 -4.285 -2.365 1.00 0.36 C ATOM 123 C PRO A 8 -9.037 -4.879 -3.556 1.00 0.28 C ATOM 124 O PRO A 8 -9.030 -4.321 -4.657 1.00 0.35 O ATOM 125 CB PRO A 8 -8.607 -2.787 -2.237 1.00 0.55 C ATOM 126 CG PRO A 8 -7.295 -2.099 -2.082 1.00 0.73 C ATOM 127 CD PRO A 8 -6.274 -2.989 -2.722 1.00 0.37 C ATOM 0 HA PRO A 8 -8.613 -4.874 -1.505 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.135 -2.423 -3.118 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -9.250 -2.596 -1.378 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.311 -1.120 -2.560 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -7.063 -1.936 -1.029 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -6.142 -2.756 -3.779 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.297 -2.888 -2.249 1.00 0.37 H new ATOM 135 N GLY A 9 -9.656 -6.028 -3.336 1.00 0.31 N ATOM 136 CA GLY A 9 -10.473 -6.641 -4.362 1.00 0.37 C ATOM 137 C GLY A 9 -11.944 -6.395 -4.121 1.00 0.47 C ATOM 138 O GLY A 9 -12.596 -5.649 -4.851 1.00 0.51 O ATOM 0 H GLY A 9 -9.607 -6.549 -2.461 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.192 -6.244 -5.337 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -10.282 -7.714 -4.387 1.00 0.37 H new ATOM 142 N ASP A 10 -12.458 -7.020 -3.080 1.00 0.62 N ATOM 143 CA ASP A 10 -13.861 -6.877 -2.703 1.00 0.82 C ATOM 144 C ASP A 10 -14.037 -5.727 -1.726 1.00 0.85 C ATOM 145 O ASP A 10 -15.071 -5.061 -1.699 1.00 1.09 O ATOM 146 CB ASP A 10 -14.376 -8.180 -2.085 1.00 1.05 C ATOM 147 CG ASP A 10 -15.754 -8.033 -1.465 1.00 1.81 C ATOM 148 OD1 ASP A 10 -15.853 -7.991 -0.221 1.00 2.41 O ATOM 149 OD2 ASP A 10 -16.742 -7.943 -2.224 1.00 2.32 O ATOM 0 H ASP A 10 -11.923 -7.639 -2.471 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.440 -6.659 -3.600 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -14.409 -8.953 -2.853 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.674 -8.518 -1.323 1.00 1.05 H new ATOM 154 N ASN A 11 -12.995 -5.475 -0.960 1.00 0.71 N ATOM 155 CA ASN A 11 -13.009 -4.429 0.056 1.00 0.81 C ATOM 156 C ASN A 11 -12.474 -3.132 -0.527 1.00 0.62 C ATOM 157 O ASN A 11 -12.049 -2.234 0.197 1.00 0.71 O ATOM 158 CB ASN A 11 -12.162 -4.846 1.260 1.00 1.00 C ATOM 159 CG ASN A 11 -10.683 -4.967 0.934 1.00 1.72 C ATOM 160 OD1 ASN A 11 -10.298 -5.280 -0.193 1.00 2.31 O ATOM 161 ND2 ASN A 11 -9.843 -4.730 1.926 1.00 2.49 N ATOM 0 H ASN A 11 -12.114 -5.985 -1.020 1.00 0.71 H new ATOM 0 HA ASN A 11 -14.037 -4.276 0.386 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -12.293 -4.117 2.059 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -12.524 -5.802 1.638 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -8.837 -4.804 1.772 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -10.200 -4.473 2.846 1.00 2.49 H new ATOM 168 N ALA A 12 -12.517 -3.047 -1.847 1.00 0.42 N ATOM 169 CA ALA A 12 -11.952 -1.925 -2.581 1.00 0.31 C ATOM 170 C ALA A 12 -12.848 -0.689 -2.534 1.00 0.32 C ATOM 171 O ALA A 12 -12.881 0.101 -3.477 1.00 0.40 O ATOM 172 CB ALA A 12 -11.714 -2.336 -4.014 1.00 0.32 C ATOM 0 H ALA A 12 -12.946 -3.756 -2.442 1.00 0.42 H new ATOM 0 HA ALA A 12 -11.010 -1.655 -2.104 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.291 -1.498 -4.567 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.020 -3.176 -4.041 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.659 -2.631 -4.470 1.00 0.32 H new ATOM 178 N THR A 13 -13.566 -0.534 -1.440 1.00 0.36 N ATOM 179 CA THR A 13 -14.362 0.658 -1.204 1.00 0.43 C ATOM 180 C THR A 13 -13.456 1.873 -1.089 1.00 0.33 C ATOM 181 O THR A 13 -12.307 1.751 -0.670 1.00 0.24 O ATOM 182 CB THR A 13 -15.193 0.527 0.083 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.380 -0.005 1.138 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.402 -0.364 -0.134 1.00 0.74 C ATOM 0 H THR A 13 -13.616 -1.226 -0.692 1.00 0.36 H new ATOM 0 HA THR A 13 -15.041 0.778 -2.048 1.00 0.43 H new ATOM 0 HB THR A 13 -15.546 1.520 0.361 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.915 -0.084 1.955 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.971 -0.438 0.793 1.00 0.74 H new ATOM 0 HG22 THR A 13 -17.033 0.063 -0.914 1.00 0.74 H new ATOM 0 HG23 THR A 13 -16.072 -1.358 -0.438 1.00 0.74 H new ATOM 192 N PRO A 14 -13.961 3.061 -1.442 1.00 0.40 N ATOM 193 CA PRO A 14 -13.167 4.292 -1.424 1.00 0.38 C ATOM 194 C PRO A 14 -12.577 4.565 -0.044 1.00 0.30 C ATOM 195 O PRO A 14 -11.481 5.117 0.078 1.00 0.32 O ATOM 196 CB PRO A 14 -14.165 5.387 -1.819 1.00 0.52 C ATOM 197 CG PRO A 14 -15.519 4.776 -1.691 1.00 0.68 C ATOM 198 CD PRO A 14 -15.342 3.298 -1.883 1.00 0.56 C ATOM 0 HA PRO A 14 -12.312 4.236 -2.097 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.067 6.257 -1.170 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -13.986 5.728 -2.839 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -15.950 4.991 -0.713 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -16.201 5.185 -2.437 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.057 2.727 -1.290 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.487 3.008 -2.924 1.00 0.56 H new ATOM 206 N GLU A 15 -13.299 4.139 0.990 1.00 0.34 N ATOM 207 CA GLU A 15 -12.855 4.306 2.364 1.00 0.38 C ATOM 208 C GLU A 15 -11.562 3.532 2.614 1.00 0.32 C ATOM 209 O GLU A 15 -10.588 4.075 3.136 1.00 0.39 O ATOM 210 CB GLU A 15 -13.944 3.823 3.318 1.00 0.53 C ATOM 211 CG GLU A 15 -15.252 4.588 3.196 1.00 0.69 C ATOM 212 CD GLU A 15 -16.364 3.976 4.023 1.00 1.65 C ATOM 213 OE1 GLU A 15 -16.429 4.245 5.241 1.00 1.97 O ATOM 214 OE2 GLU A 15 -17.180 3.218 3.460 1.00 2.44 O ATOM 0 H GLU A 15 -14.201 3.672 0.896 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.660 5.364 2.541 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -14.134 2.766 3.132 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.580 3.906 4.342 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -15.096 5.620 3.511 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.556 4.616 2.150 1.00 0.69 H new ATOM 221 N LYS A 16 -11.556 2.266 2.216 1.00 0.27 N ATOM 222 CA LYS A 16 -10.411 1.398 2.452 1.00 0.26 C ATOM 223 C LYS A 16 -9.345 1.647 1.384 1.00 0.19 C ATOM 224 O LYS A 16 -8.148 1.573 1.652 1.00 0.25 O ATOM 225 CB LYS A 16 -10.867 -0.069 2.440 1.00 0.30 C ATOM 226 CG LYS A 16 -9.994 -1.021 3.256 1.00 0.44 C ATOM 227 CD LYS A 16 -8.624 -1.250 2.638 1.00 1.16 C ATOM 228 CE LYS A 16 -7.778 -2.170 3.504 1.00 1.17 C ATOM 229 NZ LYS A 16 -6.419 -2.380 2.942 1.00 1.80 N ATOM 0 H LYS A 16 -12.332 1.818 1.728 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.977 1.618 3.427 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.888 -0.120 2.819 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.893 -0.418 1.408 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -9.870 -0.619 4.262 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -10.506 -1.978 3.356 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -8.738 -1.684 1.645 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -8.115 -0.295 2.512 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -7.694 -1.747 4.505 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -8.280 -3.132 3.606 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -5.879 -3.013 3.566 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -6.496 -2.808 1.997 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -5.929 -1.466 2.869 1.00 1.80 H new ATOM 243 N LEU A 17 -9.798 1.967 0.179 1.00 0.14 N ATOM 244 CA LEU A 17 -8.910 2.220 -0.945 1.00 0.13 C ATOM 245 C LEU A 17 -7.996 3.409 -0.669 1.00 0.15 C ATOM 246 O LEU A 17 -6.806 3.372 -0.977 1.00 0.19 O ATOM 247 CB LEU A 17 -9.739 2.471 -2.205 1.00 0.18 C ATOM 248 CG LEU A 17 -8.953 2.671 -3.500 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.232 1.395 -3.903 1.00 0.30 C ATOM 250 CD2 LEU A 17 -9.888 3.123 -4.606 1.00 0.36 C ATOM 0 H LEU A 17 -10.789 2.058 -0.045 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.280 1.343 -1.093 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.417 1.629 -2.342 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.356 3.354 -2.039 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.201 3.442 -3.332 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -7.681 1.565 -4.828 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.538 1.105 -3.115 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -8.960 0.599 -4.056 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.321 3.264 -5.526 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -10.656 2.366 -4.765 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.359 4.064 -4.322 1.00 0.36 H new ATOM 262 N ALA A 18 -8.550 4.462 -0.079 1.00 0.16 N ATOM 263 CA ALA A 18 -7.760 5.635 0.281 1.00 0.21 C ATOM 264 C ALA A 18 -6.746 5.285 1.363 1.00 0.20 C ATOM 265 O ALA A 18 -5.611 5.760 1.340 1.00 0.23 O ATOM 266 CB ALA A 18 -8.665 6.765 0.742 1.00 0.27 C ATOM 0 H ALA A 18 -9.539 4.528 0.160 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.217 5.969 -0.603 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -8.059 7.632 1.006 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.350 7.033 -0.062 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.236 6.442 1.613 1.00 0.27 H new ATOM 272 N LYS A 19 -7.166 4.439 2.299 1.00 0.19 N ATOM 273 CA LYS A 19 -6.289 3.947 3.355 1.00 0.22 C ATOM 274 C LYS A 19 -5.151 3.127 2.747 1.00 0.22 C ATOM 275 O LYS A 19 -3.995 3.241 3.149 1.00 0.27 O ATOM 276 CB LYS A 19 -7.102 3.094 4.335 1.00 0.29 C ATOM 277 CG LYS A 19 -6.320 2.595 5.539 1.00 0.43 C ATOM 278 CD LYS A 19 -7.190 1.721 6.430 1.00 1.34 C ATOM 279 CE LYS A 19 -6.441 1.254 7.668 1.00 1.73 C ATOM 280 NZ LYS A 19 -7.294 0.414 8.551 1.00 2.54 N ATOM 0 H LYS A 19 -8.119 4.077 2.347 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.857 4.790 3.893 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.952 3.679 4.687 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.506 2.235 3.800 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -5.452 2.028 5.204 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.945 3.444 6.111 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -8.077 2.278 6.731 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -7.534 0.855 5.865 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -5.561 0.686 7.367 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -6.085 2.121 8.225 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -6.745 0.117 9.383 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -8.121 0.964 8.860 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -7.613 -0.427 8.028 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.504 2.314 1.761 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.540 1.517 1.012 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.301 0.610 0.035 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.462 -0.016 -1.058 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.555 0.445 -2.363 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.817 -0.127 -3.377 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.965 -1.180 -3.096 1.00 0.39 C HETATM 301 OH 0A1 A 20 -2.216 -1.763 -4.108 1.00 0.48 O HETATM 302 CM 0A1 A 20 -2.939 -1.721 -5.349 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.853 -1.652 -1.803 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.602 -1.074 -0.793 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.548 2.415 0.277 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.347 2.167 0.293 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -3.877 -2.265 -5.242 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -3.149 -0.684 -5.613 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -2.340 -2.182 -6.135 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.780 -0.187 0.604 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -6.097 1.192 -0.430 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.503 2.206 1.584 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -2.177 -2.477 -1.579 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.904 0.249 -4.396 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.516 -1.454 0.225 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -5.224 1.275 -2.591 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.963 0.898 1.699 1.00 0.22 H new ATOM 318 N GLN A 21 -4.062 3.468 -0.351 1.00 0.21 N ATOM 319 CA GLN A 21 -3.220 4.438 -1.044 1.00 0.26 C ATOM 320 C GLN A 21 -2.293 5.148 -0.072 1.00 0.29 C ATOM 321 O GLN A 21 -1.113 5.359 -0.359 1.00 0.34 O ATOM 322 CB GLN A 21 -4.085 5.463 -1.770 1.00 0.27 C ATOM 323 CG GLN A 21 -4.862 4.875 -2.926 1.00 0.30 C ATOM 324 CD GLN A 21 -5.696 5.907 -3.652 1.00 1.32 C ATOM 325 OE1 GLN A 21 -5.226 6.559 -4.582 1.00 1.99 O ATOM 326 NE2 GLN A 21 -6.943 6.052 -3.236 1.00 1.78 N ATOM 0 H GLN A 21 -5.060 3.672 -0.394 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.613 3.898 -1.770 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.783 5.908 -1.060 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.450 6.268 -2.140 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -4.168 4.415 -3.629 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.513 4.083 -2.556 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -7.290 5.489 -2.460 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -7.557 6.727 -3.691 1.00 1.78 H new ATOM 335 N ALA A 22 -2.836 5.515 1.077 1.00 0.27 N ATOM 336 CA ALA A 22 -2.060 6.179 2.115 1.00 0.33 C ATOM 337 C ALA A 22 -0.945 5.271 2.622 1.00 0.31 C ATOM 338 O ALA A 22 0.177 5.721 2.873 1.00 0.34 O ATOM 339 CB ALA A 22 -2.962 6.606 3.262 1.00 0.38 C ATOM 0 H ALA A 22 -3.816 5.364 1.317 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.604 7.070 1.683 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.366 7.101 4.029 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.720 7.295 2.891 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.447 5.729 3.689 1.00 0.38 H new ATOM 345 N ASP A 23 -1.255 3.987 2.756 1.00 0.28 N ATOM 346 CA ASP A 23 -0.273 3.007 3.200 1.00 0.28 C ATOM 347 C ASP A 23 0.775 2.777 2.116 1.00 0.24 C ATOM 348 O ASP A 23 1.946 2.537 2.413 1.00 0.24 O ATOM 349 CB ASP A 23 -0.949 1.684 3.563 1.00 0.30 C ATOM 350 CG ASP A 23 -0.004 0.733 4.270 1.00 0.36 C ATOM 351 OD1 ASP A 23 0.145 0.847 5.505 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.588 -0.135 3.604 1.00 0.55 O ATOM 0 H ASP A 23 -2.179 3.601 2.563 1.00 0.28 H new ATOM 0 HA ASP A 23 0.218 3.400 4.090 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.809 1.881 4.203 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.327 1.211 2.657 1.00 0.30 H new ATOM 357 N LEU A 24 0.354 2.874 0.858 1.00 0.24 N ATOM 358 CA LEU A 24 1.271 2.744 -0.267 1.00 0.22 C ATOM 359 C LEU A 24 2.325 3.835 -0.234 1.00 0.23 C ATOM 360 O LEU A 24 3.463 3.613 -0.632 1.00 0.22 O ATOM 361 CB LEU A 24 0.526 2.798 -1.597 1.00 0.26 C ATOM 362 CG LEU A 24 -0.248 1.537 -1.969 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.951 1.737 -3.295 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.685 0.338 -2.039 1.00 0.27 C ATOM 0 H LEU A 24 -0.617 3.042 0.593 1.00 0.24 H new ATOM 0 HA LEU A 24 1.758 1.773 -0.177 1.00 0.22 H new ATOM 0 HB2 LEU A 24 -0.171 3.636 -1.569 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.246 3.008 -2.388 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.994 1.343 -1.198 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.502 0.833 -3.555 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.644 2.574 -3.217 1.00 0.32 H new ATOM 0 HD13 LEU A 24 -0.214 1.948 -4.070 1.00 0.32 H new ATOM 0 HD21 LEU A 24 0.115 -0.552 -2.306 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.452 0.517 -2.793 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.158 0.188 -1.069 1.00 0.27 H new ATOM 376 N ALA A 25 1.950 5.009 0.256 1.00 0.26 N ATOM 377 CA ALA A 25 2.886 6.118 0.357 1.00 0.30 C ATOM 378 C ALA A 25 4.026 5.773 1.307 1.00 0.28 C ATOM 379 O ALA A 25 5.127 6.309 1.201 1.00 0.33 O ATOM 380 CB ALA A 25 2.171 7.381 0.811 1.00 0.37 C ATOM 0 H ALA A 25 1.008 5.217 0.588 1.00 0.26 H new ATOM 0 HA ALA A 25 3.309 6.301 -0.631 1.00 0.30 H new ATOM 0 HB1 ALA A 25 2.887 8.200 0.881 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.395 7.639 0.091 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.718 7.211 1.788 1.00 0.37 H new ATOM 386 N LYS A 26 3.749 4.862 2.224 1.00 0.26 N ATOM 387 CA LYS A 26 4.744 4.393 3.170 1.00 0.28 C ATOM 388 C LYS A 26 5.479 3.183 2.596 1.00 0.22 C ATOM 389 O LYS A 26 6.704 3.082 2.679 1.00 0.22 O ATOM 390 CB LYS A 26 4.073 4.014 4.492 1.00 0.38 C ATOM 391 CG LYS A 26 3.116 5.069 5.032 1.00 0.49 C ATOM 392 CD LYS A 26 3.813 6.399 5.277 1.00 1.26 C ATOM 393 CE LYS A 26 2.865 7.424 5.882 1.00 1.78 C ATOM 394 NZ LYS A 26 1.706 7.711 4.993 1.00 2.48 N ATOM 0 H LYS A 26 2.832 4.429 2.333 1.00 0.26 H new ATOM 0 HA LYS A 26 5.462 5.193 3.353 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.527 3.081 4.355 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.845 3.825 5.237 1.00 0.38 H new ATOM 0 HG2 LYS A 26 2.299 5.213 4.325 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.674 4.715 5.963 1.00 0.49 H new ATOM 0 HD2 LYS A 26 4.661 6.248 5.945 1.00 1.26 H new ATOM 0 HD3 LYS A 26 4.211 6.781 4.337 1.00 1.26 H new ATOM 0 HE2 LYS A 26 2.502 7.058 6.843 1.00 1.78 H new ATOM 0 HE3 LYS A 26 3.409 8.348 6.077 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 1.181 8.530 5.361 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 2.048 7.922 4.034 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 1.078 6.882 4.962 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.711 2.267 2.015 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.254 1.047 1.420 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.110 0.142 0.946 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.551 -1.052 0.121 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.178 -1.168 -1.212 1.00 1.04 C HETATM 413 CE1 0A1 A 27 4.567 -2.249 -1.971 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.343 -3.242 -1.402 1.00 0.33 C HETATM 415 OH 0A1 A 27 5.739 -4.336 -2.150 1.00 0.42 O HETATM 416 CM 0A1 A 27 4.737 -4.657 -3.125 1.00 0.78 C HETATM 417 CE2 0A1 A 27 5.731 -3.149 -0.085 1.00 1.02 C HETATM 418 CD2 0A1 A 27 5.334 -2.060 0.671 1.00 1.06 C HETATM 419 C 0A1 A 27 6.186 1.359 0.255 1.00 0.15 C HETATM 420 O 0A1 A 27 7.341 0.936 0.249 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 3.800 -4.890 -2.620 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 4.589 -3.805 -3.789 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 5.060 -5.520 -3.708 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.563 -0.217 1.818 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.413 0.738 0.356 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.702 2.406 2.063 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 6.348 -3.929 0.361 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 4.265 -2.322 -3.016 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 5.640 -1.992 1.715 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 3.566 -0.389 -1.666 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.835 0.531 2.185 1.00 0.19 H new ATOM 432 N GLN A 28 5.685 2.109 -0.716 1.00 0.15 N ATOM 433 CA GLN A 28 6.440 2.413 -1.927 1.00 0.22 C ATOM 434 C GLN A 28 7.682 3.235 -1.608 1.00 0.27 C ATOM 435 O GLN A 28 8.677 3.162 -2.322 1.00 0.36 O ATOM 436 CB GLN A 28 5.559 3.156 -2.931 1.00 0.27 C ATOM 437 CG GLN A 28 4.370 2.341 -3.418 1.00 0.37 C ATOM 438 CD GLN A 28 3.430 3.149 -4.287 1.00 0.45 C ATOM 439 OE1 GLN A 28 3.303 4.363 -4.122 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.758 2.487 -5.214 1.00 0.38 N ATOM 0 H GLN A 28 4.753 2.522 -0.690 1.00 0.15 H new ATOM 0 HA GLN A 28 6.761 1.470 -2.368 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.195 4.075 -2.472 1.00 0.27 H new ATOM 0 HB3 GLN A 28 6.166 3.446 -3.789 1.00 0.27 H new ATOM 0 HG2 GLN A 28 4.730 1.480 -3.981 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.823 1.954 -2.559 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.891 1.481 -5.320 1.00 0.38 H new ATOM 0 HE22 GLN A 28 2.107 2.982 -5.823 1.00 0.38 H new ATOM 449 N LYS A 29 7.625 4.004 -0.528 1.00 0.26 N ATOM 450 CA LYS A 29 8.754 4.801 -0.099 1.00 0.36 C ATOM 451 C LYS A 29 9.926 3.905 0.295 1.00 0.43 C ATOM 452 O LYS A 29 11.038 4.054 -0.217 1.00 0.55 O ATOM 453 CB LYS A 29 8.347 5.683 1.078 1.00 0.38 C ATOM 454 CG LYS A 29 9.491 6.503 1.623 1.00 0.53 C ATOM 455 CD LYS A 29 9.064 7.354 2.805 1.00 0.84 C ATOM 456 CE LYS A 29 10.243 8.104 3.404 1.00 1.50 C ATOM 457 NZ LYS A 29 11.290 7.176 3.909 1.00 2.36 N ATOM 0 H LYS A 29 6.801 4.089 0.067 1.00 0.26 H new ATOM 0 HA LYS A 29 9.070 5.434 -0.928 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.545 6.351 0.764 1.00 0.38 H new ATOM 0 HB3 LYS A 29 7.946 5.055 1.874 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.301 5.840 1.927 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.884 7.146 0.836 1.00 0.53 H new ATOM 0 HD2 LYS A 29 8.302 8.066 2.486 1.00 0.84 H new ATOM 0 HD3 LYS A 29 8.610 6.720 3.566 1.00 0.84 H new ATOM 0 HE2 LYS A 29 10.675 8.763 2.651 1.00 1.50 H new ATOM 0 HE3 LYS A 29 9.894 8.737 4.220 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 11.936 7.692 4.541 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 10.841 6.398 4.433 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 11.827 6.789 3.107 1.00 2.36 H new ATOM 471 N ASP A 30 9.671 2.975 1.210 1.00 0.41 N ATOM 472 CA ASP A 30 10.699 2.038 1.649 1.00 0.52 C ATOM 473 C ASP A 30 11.069 1.095 0.508 1.00 0.49 C ATOM 474 O ASP A 30 12.229 0.706 0.354 1.00 0.61 O ATOM 475 CB ASP A 30 10.221 1.244 2.867 1.00 0.57 C ATOM 476 CG ASP A 30 11.342 0.457 3.521 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.551 -0.713 3.131 1.00 0.75 O ATOM 478 OD2 ASP A 30 12.021 0.999 4.418 1.00 0.94 O ATOM 0 H ASP A 30 8.764 2.850 1.661 1.00 0.41 H new ATOM 0 HA ASP A 30 11.585 2.603 1.938 1.00 0.52 H new ATOM 0 HB2 ASP A 30 9.788 1.928 3.596 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.429 0.559 2.563 1.00 0.57 H new ATOM 483 N LEU A 31 10.074 0.751 -0.303 1.00 0.37 N ATOM 484 CA LEU A 31 10.277 -0.098 -1.471 1.00 0.41 C ATOM 485 C LEU A 31 11.204 0.590 -2.470 1.00 0.58 C ATOM 486 O LEU A 31 11.998 -0.060 -3.149 1.00 0.65 O ATOM 487 CB LEU A 31 8.931 -0.403 -2.133 1.00 0.39 C ATOM 488 CG LEU A 31 8.952 -1.467 -3.233 1.00 0.55 C ATOM 489 CD1 LEU A 31 9.149 -2.853 -2.638 1.00 1.16 C ATOM 490 CD2 LEU A 31 7.672 -1.411 -4.050 1.00 1.33 C ATOM 0 H LEU A 31 9.108 1.051 -0.170 1.00 0.37 H new ATOM 0 HA LEU A 31 10.738 -1.032 -1.151 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.232 -0.721 -1.360 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.539 0.522 -2.556 1.00 0.39 H new ATOM 0 HG LEU A 31 9.793 -1.260 -3.895 1.00 0.55 H new ATOM 0 HD11 LEU A 31 9.161 -3.594 -3.437 1.00 1.16 H new ATOM 0 HD12 LEU A 31 10.096 -2.886 -2.099 1.00 1.16 H new ATOM 0 HD13 LEU A 31 8.332 -3.074 -1.951 1.00 1.16 H new ATOM 0 HD21 LEU A 31 7.703 -2.174 -4.828 1.00 1.33 H new ATOM 0 HD22 LEU A 31 6.817 -1.591 -3.399 1.00 1.33 H new ATOM 0 HD23 LEU A 31 7.577 -0.427 -4.510 1.00 1.33 H new ATOM 502 N ALA A 32 11.093 1.912 -2.549 1.00 0.66 N ATOM 503 CA ALA A 32 11.964 2.712 -3.399 1.00 0.86 C ATOM 504 C ALA A 32 13.412 2.604 -2.938 1.00 0.94 C ATOM 505 O ALA A 32 14.340 2.658 -3.745 1.00 1.08 O ATOM 506 CB ALA A 32 11.517 4.166 -3.400 1.00 0.96 C ATOM 0 H ALA A 32 10.402 2.454 -2.030 1.00 0.66 H new ATOM 0 HA ALA A 32 11.897 2.326 -4.416 1.00 0.86 H new ATOM 0 HB1 ALA A 32 12.179 4.750 -4.040 1.00 0.96 H new ATOM 0 HB2 ALA A 32 10.496 4.233 -3.777 1.00 0.96 H new ATOM 0 HB3 ALA A 32 11.555 4.559 -2.384 1.00 0.96 H new ATOM 512 N ASP A 33 13.598 2.443 -1.634 1.00 0.91 N ATOM 513 CA ASP A 33 14.931 2.266 -1.074 1.00 1.06 C ATOM 514 C ASP A 33 15.411 0.842 -1.320 1.00 1.02 C ATOM 515 O ASP A 33 16.608 0.586 -1.451 1.00 1.18 O ATOM 516 CB ASP A 33 14.940 2.564 0.428 1.00 1.12 C ATOM 517 CG ASP A 33 16.339 2.518 1.015 1.00 1.31 C ATOM 518 OD1 ASP A 33 17.020 3.564 1.012 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.762 1.439 1.479 1.00 1.38 O ATOM 0 H ASP A 33 12.845 2.431 -0.946 1.00 0.91 H new ATOM 0 HA ASP A 33 15.604 2.968 -1.567 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.507 3.549 0.604 1.00 1.12 H new ATOM 0 HB3 ASP A 33 14.308 1.841 0.944 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.465 -0.080 -1.389 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.772 -1.478 -1.646 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.694 -2.380 -1.039 1.00 0.66 C HETATM 527 CG 0A1 A 34 13.958 -3.858 -1.227 1.00 0.70 C HETATM 528 CD1 0A1 A 34 13.071 -4.656 -1.937 1.00 1.27 C HETATM 529 CE1 0A1 A 34 13.313 -6.002 -2.122 1.00 1.35 C HETATM 530 CZ 0A1 A 34 14.457 -6.573 -1.591 1.00 0.94 C HETATM 531 OH 0A1 A 34 14.729 -7.927 -1.770 1.00 1.11 O HETATM 532 CM 0A1 A 34 13.519 -8.675 -1.971 1.00 1.53 C HETATM 533 CE2 0A1 A 34 15.349 -5.797 -0.883 1.00 1.52 C HETATM 534 CD2 0A1 A 34 15.100 -4.452 -0.705 1.00 1.45 C HETATM 535 C 0A1 A 34 14.906 -1.726 -3.148 1.00 0.88 C HETATM 536 O 0A1 A 34 13.986 -2.228 -3.797 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 12.872 -8.561 -1.101 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 13.004 -8.303 -2.857 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 13.761 -9.729 -2.108 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 13.614 -2.167 0.027 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.732 -2.132 -1.487 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.625 0.170 -0.867 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 16.250 -6.245 -0.464 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 12.606 -6.613 -2.684 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 15.811 -3.845 -0.145 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 12.168 -4.212 -2.356 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.725 -1.720 -1.174 1.00 0.82 H new HETATM 548 N NH2 A 35 16.050 -1.361 -3.701 1.00 1.14 N TER 551 NH2 A 35