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 4PH H2 : A 20 4PH N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 4PH H2 : A 27 4PH N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 4PH H2 : A 34 4PH N : A 33 ASP C :(H bumps) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0607 USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= -0.0234 (180deg=-0.253) 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= -0.0411 K(o=-0.041,f=-8.2!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 163:sc= -0.0675 (180deg=-0.404) USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= -0.0031 (180deg=-0.116) USER MOD Single : A 21 GLN : amide:sc= -0.532 X(o=-0.53,f=-0.2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= -0.101 K(o=-0.1,f=-0.71) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.421 -3.511 6.095 1.00 1.48 C HETATM 2 O ACE A 0 11.696 -3.119 7.012 1.00 1.69 O HETATM 3 CH3 ACE A 0 13.370 -2.573 5.405 1.00 1.47 C HETATM 0 H1 ACE A 0 14.391 -2.936 5.523 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.124 -2.521 4.344 1.00 1.47 H new HETATM 0 H3 ACE A 0 13.285 -1.580 5.846 1.00 1.47 H new ATOM 7 N PRO A 1 12.392 -4.776 5.662 1.00 1.47 N ATOM 8 CA PRO A 1 11.863 -5.150 4.348 1.00 1.26 C ATOM 9 C PRO A 1 10.412 -4.704 4.179 1.00 1.14 C ATOM 10 O PRO A 1 9.533 -5.142 4.923 1.00 1.30 O ATOM 11 CB PRO A 1 11.957 -6.682 4.344 1.00 1.51 C ATOM 12 CG PRO A 1 12.975 -7.017 5.376 1.00 1.89 C ATOM 13 CD PRO A 1 12.885 -5.938 6.418 1.00 1.79 C ATOM 0 HA PRO A 1 12.412 -4.681 3.532 1.00 1.26 H new ATOM 0 HB2 PRO A 1 10.994 -7.135 4.580 1.00 1.51 H new ATOM 0 HB3 PRO A 1 12.254 -7.055 3.364 1.00 1.51 H new ATOM 0 HG2 PRO A 1 12.780 -7.997 5.812 1.00 1.89 H new ATOM 0 HG3 PRO A 1 13.973 -7.055 4.940 1.00 1.89 H new ATOM 0 HD2 PRO A 1 12.203 -6.212 7.223 1.00 1.79 H new ATOM 0 HD3 PRO A 1 13.854 -5.739 6.875 1.00 1.79 H new ATOM 21 N PRO A 2 10.140 -3.809 3.216 1.00 0.93 N ATOM 22 CA PRO A 2 8.789 -3.297 2.984 1.00 0.86 C ATOM 23 C PRO A 2 7.865 -4.354 2.388 1.00 0.85 C ATOM 24 O PRO A 2 7.907 -4.627 1.187 1.00 0.90 O ATOM 25 CB PRO A 2 8.999 -2.145 1.997 1.00 0.75 C ATOM 26 CG PRO A 2 10.286 -2.442 1.309 1.00 0.85 C ATOM 27 CD PRO A 2 11.126 -3.234 2.278 1.00 0.86 C ATOM 0 HA PRO A 2 8.308 -2.989 3.912 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.177 -2.084 1.284 1.00 0.75 H new ATOM 0 HB3 PRO A 2 9.043 -1.187 2.515 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.113 -3.009 0.394 1.00 0.85 H new ATOM 0 HG3 PRO A 2 10.792 -1.520 1.022 1.00 0.85 H new ATOM 0 HD2 PRO A 2 11.695 -4.012 1.770 1.00 0.86 H new ATOM 0 HD3 PRO A 2 11.846 -2.599 2.795 1.00 0.86 H new ATOM 35 N THR A 3 7.049 -4.958 3.239 1.00 0.97 N ATOM 36 CA THR A 3 6.117 -5.984 2.813 1.00 1.05 C ATOM 37 C THR A 3 4.965 -5.374 2.022 1.00 0.79 C ATOM 38 O THR A 3 4.277 -4.470 2.505 1.00 0.75 O ATOM 39 CB THR A 3 5.575 -6.759 4.028 1.00 1.39 C ATOM 40 OG1 THR A 3 5.422 -5.869 5.142 1.00 1.47 O ATOM 41 CG2 THR A 3 6.501 -7.904 4.411 1.00 1.71 C ATOM 0 H THR A 3 7.016 -4.751 4.237 1.00 0.97 H new ATOM 0 HA THR A 3 6.651 -6.678 2.165 1.00 1.05 H new ATOM 0 HB THR A 3 4.607 -7.180 3.757 1.00 1.39 H new ATOM 0 HG1 THR A 3 5.075 -6.366 5.912 1.00 1.47 H new ATOM 0 HG21 THR A 3 6.091 -8.431 5.272 1.00 1.71 H new ATOM 0 HG22 THR A 3 6.592 -8.594 3.572 1.00 1.71 H new ATOM 0 HG23 THR A 3 7.485 -7.508 4.663 1.00 1.71 H new ATOM 49 N LYS A 4 4.782 -5.849 0.797 1.00 0.76 N ATOM 50 CA LYS A 4 3.722 -5.341 -0.063 1.00 0.63 C ATOM 51 C LYS A 4 2.356 -5.838 0.411 1.00 0.57 C ATOM 52 O LYS A 4 2.197 -7.008 0.769 1.00 0.69 O ATOM 53 CB LYS A 4 3.963 -5.738 -1.529 1.00 0.83 C ATOM 54 CG LYS A 4 3.787 -7.216 -1.815 1.00 1.02 C ATOM 55 CD LYS A 4 4.071 -7.535 -3.274 1.00 1.29 C ATOM 56 CE LYS A 4 3.824 -9.003 -3.590 1.00 1.72 C ATOM 57 NZ LYS A 4 2.408 -9.395 -3.354 1.00 1.84 N ATOM 0 H LYS A 4 5.352 -6.583 0.378 1.00 0.76 H new ATOM 0 HA LYS A 4 3.732 -4.253 -0.001 1.00 0.63 H new ATOM 0 HB2 LYS A 4 3.279 -5.174 -2.163 1.00 0.83 H new ATOM 0 HB3 LYS A 4 4.974 -5.444 -1.811 1.00 0.83 H new ATOM 0 HG2 LYS A 4 4.456 -7.794 -1.177 1.00 1.02 H new ATOM 0 HG3 LYS A 4 2.770 -7.518 -1.566 1.00 1.02 H new ATOM 0 HD2 LYS A 4 3.440 -6.915 -3.911 1.00 1.29 H new ATOM 0 HD3 LYS A 4 5.105 -7.282 -3.507 1.00 1.29 H new ATOM 0 HE2 LYS A 4 4.086 -9.199 -4.630 1.00 1.72 H new ATOM 0 HE3 LYS A 4 4.478 -9.621 -2.975 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 2.220 -10.310 -3.812 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 2.236 -9.478 -2.332 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 1.776 -8.672 -3.754 1.00 1.84 H new ATOM 71 N PRO A 5 1.363 -4.939 0.449 1.00 0.52 N ATOM 72 CA PRO A 5 0.002 -5.271 0.876 1.00 0.58 C ATOM 73 C PRO A 5 -0.810 -5.942 -0.230 1.00 0.52 C ATOM 74 O PRO A 5 -0.422 -5.925 -1.399 1.00 0.52 O ATOM 75 CB PRO A 5 -0.585 -3.906 1.227 1.00 0.70 C ATOM 76 CG PRO A 5 0.134 -2.933 0.355 1.00 0.71 C ATOM 77 CD PRO A 5 1.498 -3.516 0.084 1.00 0.62 C ATOM 0 HA PRO A 5 -0.012 -5.985 1.699 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.659 -3.880 1.043 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.437 -3.673 2.282 1.00 0.70 H new ATOM 0 HG2 PRO A 5 -0.410 -2.773 -0.576 1.00 0.71 H new ATOM 0 HG3 PRO A 5 0.219 -1.963 0.846 1.00 0.71 H new ATOM 0 HD2 PRO A 5 1.781 -3.398 -0.962 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.267 -3.023 0.679 1.00 0.62 H new ATOM 85 N THR A 6 -1.928 -6.544 0.146 1.00 0.61 N ATOM 86 CA THR A 6 -2.794 -7.207 -0.816 1.00 0.65 C ATOM 87 C THR A 6 -3.879 -6.258 -1.318 1.00 0.49 C ATOM 88 O THR A 6 -4.234 -5.289 -0.643 1.00 0.44 O ATOM 89 CB THR A 6 -3.454 -8.466 -0.215 1.00 0.88 C ATOM 90 OG1 THR A 6 -4.140 -9.204 -1.236 1.00 1.00 O ATOM 91 CG2 THR A 6 -4.437 -8.098 0.885 1.00 0.96 C ATOM 0 H THR A 6 -2.257 -6.587 1.111 1.00 0.61 H new ATOM 0 HA THR A 6 -2.165 -7.510 -1.653 1.00 0.65 H new ATOM 0 HB THR A 6 -2.663 -9.082 0.213 1.00 0.88 H new ATOM 0 HG1 THR A 6 -4.553 -10.001 -0.842 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.886 -9.005 1.290 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.912 -7.567 1.679 1.00 0.96 H new ATOM 0 HG23 THR A 6 -5.218 -7.458 0.476 1.00 0.96 H new ATOM 99 N LYS A 7 -4.387 -6.545 -2.506 1.00 0.49 N ATOM 100 CA LYS A 7 -5.464 -5.762 -3.098 1.00 0.41 C ATOM 101 C LYS A 7 -6.769 -5.991 -2.338 1.00 0.34 C ATOM 102 O LYS A 7 -7.235 -7.127 -2.225 1.00 0.44 O ATOM 103 CB LYS A 7 -5.648 -6.138 -4.571 1.00 0.55 C ATOM 104 CG LYS A 7 -4.444 -5.822 -5.448 1.00 0.75 C ATOM 105 CD LYS A 7 -4.169 -4.327 -5.508 1.00 0.94 C ATOM 106 CE LYS A 7 -3.044 -4.002 -6.477 1.00 1.39 C ATOM 107 NZ LYS A 7 -2.738 -2.546 -6.508 1.00 1.88 N ATOM 0 H LYS A 7 -4.068 -7.322 -3.085 1.00 0.49 H new ATOM 0 HA LYS A 7 -5.198 -4.707 -3.032 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.863 -7.204 -4.639 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -6.518 -5.612 -4.963 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.566 -6.338 -5.060 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.618 -6.201 -6.455 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -5.075 -3.802 -5.812 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -3.909 -3.964 -4.513 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -2.149 -4.555 -6.192 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -3.319 -4.336 -7.477 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -1.965 -2.368 -7.181 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -3.584 -2.020 -6.805 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -2.450 -2.232 -5.559 1.00 1.88 H new ATOM 121 N PRO A 8 -7.359 -4.920 -1.785 1.00 0.32 N ATOM 122 CA PRO A 8 -8.646 -5.001 -1.082 1.00 0.36 C ATOM 123 C PRO A 8 -9.749 -5.566 -1.972 1.00 0.31 C ATOM 124 O PRO A 8 -9.886 -5.170 -3.130 1.00 0.35 O ATOM 125 CB PRO A 8 -8.946 -3.542 -0.711 1.00 0.51 C ATOM 126 CG PRO A 8 -7.630 -2.849 -0.736 1.00 0.57 C ATOM 127 CD PRO A 8 -6.820 -3.548 -1.794 1.00 0.44 C ATOM 0 HA PRO A 8 -8.602 -5.668 -0.221 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.641 -3.091 -1.420 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.407 -3.474 0.274 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.749 -1.791 -0.970 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.139 -2.907 0.235 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -6.939 -3.076 -2.769 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.755 -3.533 -1.561 1.00 0.44 H new ATOM 135 N GLY A 9 -10.519 -6.502 -1.437 1.00 0.32 N ATOM 136 CA GLY A 9 -11.581 -7.118 -2.209 1.00 0.36 C ATOM 137 C GLY A 9 -12.937 -6.534 -1.873 1.00 0.34 C ATOM 138 O GLY A 9 -13.515 -5.790 -2.664 1.00 0.36 O ATOM 0 H GLY A 9 -10.428 -6.847 -0.481 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.381 -6.984 -3.272 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.591 -8.191 -2.020 1.00 0.36 H new ATOM 142 N ASP A 10 -13.431 -6.850 -0.684 1.00 0.45 N ATOM 143 CA ASP A 10 -14.708 -6.316 -0.221 1.00 0.55 C ATOM 144 C ASP A 10 -14.478 -5.060 0.595 1.00 0.51 C ATOM 145 O ASP A 10 -15.346 -4.195 0.696 1.00 0.57 O ATOM 146 CB ASP A 10 -15.472 -7.346 0.613 1.00 0.77 C ATOM 147 CG ASP A 10 -15.971 -8.507 -0.218 1.00 1.58 C ATOM 148 OD1 ASP A 10 -16.922 -8.318 -1.004 1.00 2.10 O ATOM 149 OD2 ASP A 10 -15.421 -9.617 -0.088 1.00 2.27 O ATOM 0 H ASP A 10 -12.969 -7.473 -0.022 1.00 0.45 H new ATOM 0 HA ASP A 10 -15.311 -6.076 -1.097 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -14.823 -7.722 1.404 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -16.318 -6.860 1.099 1.00 0.77 H new ATOM 154 N ASN A 11 -13.287 -4.961 1.161 1.00 0.46 N ATOM 155 CA ASN A 11 -12.888 -3.790 1.930 1.00 0.48 C ATOM 156 C ASN A 11 -12.348 -2.705 1.001 1.00 0.35 C ATOM 157 O ASN A 11 -11.792 -1.705 1.448 1.00 0.41 O ATOM 158 CB ASN A 11 -11.846 -4.161 2.994 1.00 0.61 C ATOM 159 CG ASN A 11 -10.562 -4.729 2.409 1.00 0.59 C ATOM 160 OD1 ASN A 11 -10.568 -5.353 1.349 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.453 -4.531 3.108 1.00 0.94 N ATOM 0 H ASN A 11 -12.571 -5.685 1.102 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.767 -3.402 2.444 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.608 -3.275 3.583 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -12.279 -4.891 3.677 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.565 -4.902 2.771 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -9.488 -4.008 3.983 1.00 0.94 H new ATOM 168 N ALA A 12 -12.526 -2.921 -0.300 1.00 0.24 N ATOM 169 CA ALA A 12 -12.090 -1.979 -1.325 1.00 0.22 C ATOM 170 C ALA A 12 -13.048 -0.798 -1.446 1.00 0.26 C ATOM 171 O ALA A 12 -13.136 -0.166 -2.498 1.00 0.34 O ATOM 172 CB ALA A 12 -11.972 -2.693 -2.661 1.00 0.27 C ATOM 0 H ALA A 12 -12.978 -3.756 -0.673 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.116 -1.587 -1.031 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.646 -1.986 -3.424 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.244 -3.500 -2.579 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -12.941 -3.106 -2.940 1.00 0.27 H new ATOM 178 N THR A 13 -13.758 -0.508 -0.366 1.00 0.29 N ATOM 179 CA THR A 13 -14.689 0.607 -0.334 1.00 0.36 C ATOM 180 C THR A 13 -13.951 1.911 -0.603 1.00 0.31 C ATOM 181 O THR A 13 -12.796 2.055 -0.202 1.00 0.27 O ATOM 182 CB THR A 13 -15.403 0.692 1.026 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.439 0.683 2.087 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.375 -0.465 1.203 1.00 0.56 C ATOM 0 H THR A 13 -13.705 -1.035 0.506 1.00 0.29 H new ATOM 0 HA THR A 13 -15.437 0.444 -1.109 1.00 0.36 H new ATOM 0 HB THR A 13 -15.967 1.624 1.057 1.00 0.44 H new ATOM 0 HG1 THR A 13 -14.901 0.739 2.949 1.00 0.45 H new ATOM 0 HG21 THR A 13 -16.867 -0.382 2.172 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.124 -0.435 0.412 1.00 0.56 H new ATOM 0 HG23 THR A 13 -15.831 -1.408 1.152 1.00 0.56 H new ATOM 192 N PRO A 14 -14.595 2.868 -1.298 1.00 0.37 N ATOM 193 CA PRO A 14 -13.982 4.158 -1.642 1.00 0.36 C ATOM 194 C PRO A 14 -13.232 4.797 -0.471 1.00 0.32 C ATOM 195 O PRO A 14 -12.196 5.436 -0.664 1.00 0.39 O ATOM 196 CB PRO A 14 -15.184 5.015 -2.035 1.00 0.45 C ATOM 197 CG PRO A 14 -16.195 4.055 -2.556 1.00 0.53 C ATOM 198 CD PRO A 14 -15.971 2.750 -1.825 1.00 0.49 C ATOM 0 HA PRO A 14 -13.230 4.052 -2.424 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.570 5.567 -1.178 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -14.912 5.750 -2.792 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.206 4.426 -2.385 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -16.083 3.920 -3.632 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.696 2.612 -1.022 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -16.070 1.895 -2.494 1.00 0.49 H new ATOM 206 N GLU A 15 -13.749 4.588 0.737 1.00 0.35 N ATOM 207 CA GLU A 15 -13.144 5.133 1.946 1.00 0.42 C ATOM 208 C GLU A 15 -11.767 4.523 2.203 1.00 0.34 C ATOM 209 O GLU A 15 -10.767 5.236 2.303 1.00 0.39 O ATOM 210 CB GLU A 15 -14.051 4.874 3.154 1.00 0.61 C ATOM 211 CG GLU A 15 -15.392 5.579 3.086 1.00 0.79 C ATOM 212 CD GLU A 15 -16.285 5.238 4.262 1.00 1.16 C ATOM 213 OE1 GLU A 15 -17.053 4.256 4.166 1.00 1.22 O ATOM 214 OE2 GLU A 15 -16.233 5.954 5.287 1.00 1.60 O ATOM 0 H GLU A 15 -14.593 4.040 0.904 1.00 0.35 H new ATOM 0 HA GLU A 15 -13.024 6.207 1.801 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.221 3.801 3.243 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.532 5.191 4.059 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -15.232 6.657 3.056 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -15.896 5.306 2.159 1.00 0.79 H new ATOM 221 N LYS A 16 -11.715 3.198 2.284 1.00 0.29 N ATOM 222 CA LYS A 16 -10.492 2.509 2.658 1.00 0.28 C ATOM 223 C LYS A 16 -9.580 2.326 1.452 1.00 0.22 C ATOM 224 O LYS A 16 -8.362 2.211 1.594 1.00 0.26 O ATOM 225 CB LYS A 16 -10.812 1.152 3.294 1.00 0.38 C ATOM 226 CG LYS A 16 -9.583 0.428 3.819 1.00 0.52 C ATOM 227 CD LYS A 16 -9.945 -0.846 4.563 1.00 1.03 C ATOM 228 CE LYS A 16 -8.714 -1.503 5.167 1.00 1.36 C ATOM 229 NZ LYS A 16 -7.992 -0.594 6.097 1.00 1.90 N ATOM 0 H LYS A 16 -12.506 2.583 2.095 1.00 0.29 H new ATOM 0 HA LYS A 16 -9.970 3.123 3.391 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -11.516 1.300 4.113 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.309 0.521 2.557 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -8.922 0.186 2.987 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.029 1.091 4.484 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -10.662 -0.618 5.352 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -10.433 -1.542 3.881 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -9.011 -2.406 5.701 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -8.040 -1.813 4.368 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -7.348 -1.150 6.695 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -7.444 0.099 5.549 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -8.679 -0.095 6.698 1.00 1.90 H new ATOM 243 N LEU A 17 -10.171 2.308 0.267 1.00 0.19 N ATOM 244 CA LEU A 17 -9.410 2.179 -0.966 1.00 0.21 C ATOM 245 C LEU A 17 -8.502 3.389 -1.143 1.00 0.21 C ATOM 246 O LEU A 17 -7.365 3.272 -1.605 1.00 0.26 O ATOM 247 CB LEU A 17 -10.358 2.044 -2.158 1.00 0.26 C ATOM 248 CG LEU A 17 -9.699 1.718 -3.493 1.00 0.32 C ATOM 249 CD1 LEU A 17 -8.951 0.399 -3.411 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.752 1.659 -4.581 1.00 0.41 C ATOM 0 H LEU A 17 -11.180 2.381 0.133 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.793 1.282 -0.912 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.086 1.265 -1.933 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -10.912 2.976 -2.265 1.00 0.26 H new ATOM 0 HG LEU A 17 -8.981 2.502 -3.733 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.487 0.183 -4.374 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.180 0.465 -2.643 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.648 -0.399 -3.157 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.278 1.426 -5.534 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.481 0.886 -4.340 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -11.256 2.623 -4.653 1.00 0.41 H new ATOM 262 N ALA A 18 -9.008 4.547 -0.744 1.00 0.21 N ATOM 263 CA ALA A 18 -8.240 5.778 -0.786 1.00 0.26 C ATOM 264 C ALA A 18 -7.093 5.720 0.212 1.00 0.26 C ATOM 265 O ALA A 18 -5.966 6.115 -0.090 1.00 0.31 O ATOM 266 CB ALA A 18 -9.141 6.964 -0.492 1.00 0.32 C ATOM 0 H ALA A 18 -9.956 4.657 -0.385 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.821 5.897 -1.785 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.556 7.883 -0.526 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -9.935 7.012 -1.238 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.581 6.850 0.499 1.00 0.32 H new ATOM 272 N LYS A 19 -7.388 5.212 1.404 1.00 0.26 N ATOM 273 CA LYS A 19 -6.369 5.017 2.426 1.00 0.32 C ATOM 274 C LYS A 19 -5.322 4.022 1.939 1.00 0.29 C ATOM 275 O LYS A 19 -4.131 4.177 2.200 1.00 0.34 O ATOM 276 CB LYS A 19 -6.998 4.515 3.728 1.00 0.40 C ATOM 277 CG LYS A 19 -5.983 4.261 4.832 1.00 0.58 C ATOM 278 CD LYS A 19 -5.313 5.550 5.279 1.00 1.26 C ATOM 279 CE LYS A 19 -4.233 5.292 6.317 1.00 1.57 C ATOM 280 NZ LYS A 19 -3.071 4.554 5.746 1.00 2.18 N ATOM 0 H LYS A 19 -8.326 4.928 1.685 1.00 0.26 H new ATOM 0 HA LYS A 19 -5.889 5.976 2.619 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -7.727 5.247 4.076 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.543 3.593 3.527 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -6.478 3.793 5.683 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.227 3.560 4.478 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -4.875 6.051 4.416 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -6.062 6.225 5.693 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -3.892 6.242 6.728 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -4.655 4.720 7.144 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -2.286 4.562 6.428 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -3.347 3.571 5.548 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -2.768 5.013 4.863 1.00 2.18 H new HETATM 294 CA 4PH A 20 -4.911 1.996 0.656 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.747 0.899 -0.014 1.00 0.25 C HETATM 296 CG 4PH A 20 -4.934 -0.175 -0.677 1.00 0.29 C HETATM 297 CD2 4PH A 20 -4.897 -0.278 -2.057 1.00 1.22 C HETATM 298 CD1 4PH A 20 -4.215 -1.083 0.078 1.00 1.23 C HETATM 299 CE2 4PH A 20 -4.153 -1.267 -2.671 1.00 1.24 C HETATM 300 CE1 4PH A 20 -3.470 -2.073 -0.529 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.439 -2.160 -1.904 1.00 0.38 C HETATM 302 C 4PH A 20 -3.939 2.627 -0.337 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.668 -3.135 -2.519 1.00 0.43 C HETATM 304 O 4PH A 20 -2.736 2.418 -0.243 1.00 0.28 O HETATM 305 N 4PH A 20 -5.786 3.008 1.220 1.00 0.24 N HETATM 0 H33B 4PH A 20 -3.306 -3.767 -3.137 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -1.912 -2.660 -3.145 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -4.131 -1.340 -3.758 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -2.908 -2.784 0.077 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -5.461 0.429 -2.666 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -4.237 -1.016 1.166 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.392 0.440 0.735 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.399 1.357 -0.758 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.326 1.544 1.457 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.179 -3.745 -1.759 1.00 0.43 H new HETATM 0 H 4PH A 20 -6.798 2.914 1.132 1.00 0.24 H new ATOM 317 N GLN A 21 -4.459 3.422 -1.267 1.00 0.26 N ATOM 318 CA GLN A 21 -3.614 4.113 -2.240 1.00 0.30 C ATOM 319 C GLN A 21 -2.607 5.023 -1.544 1.00 0.31 C ATOM 320 O GLN A 21 -1.461 5.150 -1.980 1.00 0.34 O ATOM 321 CB GLN A 21 -4.468 4.921 -3.217 1.00 0.35 C ATOM 322 CG GLN A 21 -5.272 4.057 -4.172 1.00 0.40 C ATOM 323 CD GLN A 21 -4.388 3.259 -5.114 1.00 0.49 C ATOM 324 OE1 GLN A 21 -4.047 3.722 -6.203 1.00 0.63 O ATOM 325 NE2 GLN A 21 -4.006 2.056 -4.706 1.00 0.55 N ATOM 0 H GLN A 21 -5.457 3.605 -1.369 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.062 3.357 -2.799 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -5.150 5.557 -2.652 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -3.820 5.581 -3.794 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -5.898 3.373 -3.599 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -5.941 4.690 -4.755 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.309 1.706 -3.797 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -3.410 1.481 -5.301 1.00 0.55 H new ATOM 334 N ALA A 22 -3.035 5.641 -0.453 1.00 0.33 N ATOM 335 CA ALA A 22 -2.169 6.505 0.330 1.00 0.38 C ATOM 336 C ALA A 22 -1.084 5.698 1.033 1.00 0.36 C ATOM 337 O ALA A 22 0.066 6.128 1.127 1.00 0.39 O ATOM 338 CB ALA A 22 -2.995 7.278 1.335 1.00 0.47 C ATOM 0 H ALA A 22 -3.984 5.558 -0.089 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.676 7.208 -0.342 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.343 7.925 1.921 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.732 7.885 0.810 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.506 6.581 1.999 1.00 0.47 H new ATOM 344 N ASP A 23 -1.459 4.525 1.521 1.00 0.35 N ATOM 345 CA ASP A 23 -0.507 3.610 2.151 1.00 0.39 C ATOM 346 C ASP A 23 0.470 3.070 1.112 1.00 0.33 C ATOM 347 O ASP A 23 1.656 2.891 1.390 1.00 0.37 O ATOM 348 CB ASP A 23 -1.246 2.456 2.843 1.00 0.47 C ATOM 349 CG ASP A 23 -0.303 1.421 3.425 1.00 0.52 C ATOM 350 OD1 ASP A 23 0.268 1.672 4.508 1.00 0.66 O ATOM 351 OD2 ASP A 23 -0.109 0.361 2.791 1.00 0.59 O ATOM 0 H ASP A 23 -2.418 4.180 1.495 1.00 0.35 H new ATOM 0 HA ASP A 23 0.055 4.159 2.907 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -1.874 2.857 3.639 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.910 1.974 2.126 1.00 0.47 H new ATOM 356 N LEU A 24 -0.031 2.837 -0.097 1.00 0.29 N ATOM 357 CA LEU A 24 0.809 2.394 -1.201 1.00 0.29 C ATOM 358 C LEU A 24 1.812 3.463 -1.586 1.00 0.27 C ATOM 359 O LEU A 24 2.910 3.150 -2.024 1.00 0.28 O ATOM 360 CB LEU A 24 -0.028 1.987 -2.417 1.00 0.34 C ATOM 361 CG LEU A 24 -0.496 0.527 -2.433 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.650 -0.394 -2.819 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.045 0.120 -1.081 1.00 0.80 C ATOM 0 H LEU A 24 -1.016 2.948 -0.336 1.00 0.29 H new ATOM 0 HA LEU A 24 1.355 1.515 -0.858 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.905 2.633 -2.466 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.556 2.174 -3.318 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.291 0.438 -3.173 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.301 -1.426 -2.825 1.00 0.84 H new ATOM 0 HD12 LEU A 24 1.013 -0.127 -3.812 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.460 -0.290 -2.097 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.370 -0.920 -1.118 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.268 0.230 -0.325 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -1.892 0.756 -0.826 1.00 0.80 H new ATOM 375 N ALA A 25 1.436 4.722 -1.413 1.00 0.30 N ATOM 376 CA ALA A 25 2.354 5.825 -1.655 1.00 0.35 C ATOM 377 C ALA A 25 3.553 5.724 -0.719 1.00 0.34 C ATOM 378 O ALA A 25 4.685 6.021 -1.099 1.00 0.39 O ATOM 379 CB ALA A 25 1.641 7.153 -1.473 1.00 0.42 C ATOM 0 H ALA A 25 0.505 5.004 -1.107 1.00 0.30 H new ATOM 0 HA ALA A 25 2.712 5.767 -2.683 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.340 7.969 -1.657 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.811 7.220 -2.177 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.260 7.225 -0.454 1.00 0.42 H new ATOM 385 N LYS A 26 3.294 5.278 0.505 1.00 0.34 N ATOM 386 CA LYS A 26 4.349 5.069 1.483 1.00 0.38 C ATOM 387 C LYS A 26 5.178 3.851 1.102 1.00 0.30 C ATOM 388 O LYS A 26 6.406 3.866 1.195 1.00 0.32 O ATOM 389 CB LYS A 26 3.747 4.895 2.879 1.00 0.48 C ATOM 390 CG LYS A 26 3.012 6.128 3.381 1.00 0.64 C ATOM 391 CD LYS A 26 2.294 5.859 4.692 1.00 1.38 C ATOM 392 CE LYS A 26 3.261 5.481 5.802 1.00 1.84 C ATOM 393 NZ LYS A 26 2.554 5.217 7.082 1.00 2.44 N ATOM 0 H LYS A 26 2.358 5.054 0.842 1.00 0.34 H new ATOM 0 HA LYS A 26 5.001 5.943 1.495 1.00 0.38 H new ATOM 0 HB2 LYS A 26 3.057 4.051 2.866 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.543 4.645 3.581 1.00 0.48 H new ATOM 0 HG2 LYS A 26 3.721 6.945 3.515 1.00 0.64 H new ATOM 0 HG3 LYS A 26 2.291 6.452 2.631 1.00 0.64 H new ATOM 0 HD2 LYS A 26 1.732 6.745 4.987 1.00 1.38 H new ATOM 0 HD3 LYS A 26 1.571 5.056 4.551 1.00 1.38 H new ATOM 0 HE2 LYS A 26 3.824 4.595 5.508 1.00 1.84 H new ATOM 0 HE3 LYS A 26 3.983 6.285 5.945 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 3.246 4.962 7.815 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 2.037 6.070 7.376 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 1.883 4.433 6.953 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.164 1.596 0.179 1.00 0.24 C HETATM 408 CB 4PH A 27 4.131 0.524 -0.198 1.00 0.29 C HETATM 409 CG 4PH A 27 4.691 -0.596 -1.034 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.369 -0.690 -2.379 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.539 -1.544 -0.485 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.882 -1.705 -3.159 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.058 -2.562 -1.265 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.727 -2.635 -2.600 1.00 0.44 C HETATM 415 C 4PH A 27 6.059 1.912 -1.015 1.00 0.18 C HETATM 416 C33 4PH A 27 6.262 -3.642 -3.390 1.00 0.52 C HETATM 417 O 4PH A 27 7.212 1.495 -1.057 1.00 0.20 O HETATM 418 N 4PH A 27 4.496 2.802 0.655 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.455 -4.238 -3.815 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.849 -3.200 -4.195 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.619 -1.770 -4.215 1.00 0.40 H new HETATM 0 HE1 4PH A 27 6.726 -3.303 -0.825 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.702 0.047 -2.826 1.00 0.33 H new HETATM 0 HD1 4PH A 27 5.800 -1.487 0.572 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.706 0.106 0.715 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.313 0.997 -0.742 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.788 1.210 0.985 1.00 0.24 H new HETATM 0 H33 4PH A 27 6.903 -4.280 -2.782 1.00 0.52 H new HETATM 0 H 4PH A 27 3.478 2.838 0.697 1.00 0.25 H new ATOM 430 N GLN A 28 5.528 2.665 -1.974 1.00 0.18 N ATOM 431 CA GLN A 28 6.269 3.008 -3.183 1.00 0.23 C ATOM 432 C GLN A 28 7.491 3.856 -2.848 1.00 0.23 C ATOM 433 O GLN A 28 8.504 3.811 -3.548 1.00 0.31 O ATOM 434 CB GLN A 28 5.374 3.751 -4.180 1.00 0.32 C ATOM 435 CG GLN A 28 4.225 2.910 -4.729 1.00 0.39 C ATOM 436 CD GLN A 28 4.696 1.679 -5.481 1.00 1.11 C ATOM 437 OE1 GLN A 28 5.777 1.666 -6.068 1.00 1.85 O ATOM 438 NE2 GLN A 28 3.880 0.638 -5.477 1.00 1.75 N ATOM 0 H GLN A 28 4.584 3.050 -1.937 1.00 0.18 H new ATOM 0 HA GLN A 28 6.604 2.078 -3.642 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.963 4.636 -3.694 1.00 0.32 H new ATOM 0 HB3 GLN A 28 5.986 4.099 -5.012 1.00 0.32 H new ATOM 0 HG2 GLN A 28 3.582 2.601 -3.905 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.618 3.525 -5.394 1.00 0.39 H new ATOM 0 HE21 GLN A 28 2.992 0.688 -4.978 1.00 1.75 H new ATOM 0 HE22 GLN A 28 4.139 -0.215 -5.973 1.00 1.75 H new ATOM 447 N LYS A 29 7.389 4.629 -1.778 1.00 0.23 N ATOM 448 CA LYS A 29 8.497 5.452 -1.320 1.00 0.30 C ATOM 449 C LYS A 29 9.556 4.587 -0.639 1.00 0.25 C ATOM 450 O LYS A 29 10.742 4.668 -0.969 1.00 0.31 O ATOM 451 CB LYS A 29 7.991 6.540 -0.364 1.00 0.43 C ATOM 452 CG LYS A 29 9.070 7.503 0.110 1.00 0.56 C ATOM 453 CD LYS A 29 9.743 8.230 -1.049 1.00 1.39 C ATOM 454 CE LYS A 29 8.751 9.046 -1.864 1.00 1.98 C ATOM 455 NZ LYS A 29 9.426 9.810 -2.948 1.00 2.62 N ATOM 0 H LYS A 29 6.546 4.703 -1.208 1.00 0.23 H new ATOM 0 HA LYS A 29 8.953 5.936 -2.183 1.00 0.30 H new ATOM 0 HB2 LYS A 29 7.205 7.108 -0.861 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.538 6.063 0.505 1.00 0.43 H new ATOM 0 HG2 LYS A 29 8.630 8.234 0.788 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.821 6.954 0.677 1.00 0.56 H new ATOM 0 HD2 LYS A 29 10.521 8.888 -0.661 1.00 1.39 H new ATOM 0 HD3 LYS A 29 10.233 7.503 -1.697 1.00 1.39 H new ATOM 0 HE2 LYS A 29 8.003 8.382 -2.298 1.00 1.98 H new ATOM 0 HE3 LYS A 29 8.222 9.736 -1.207 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 8.718 10.354 -3.482 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 10.122 10.462 -2.532 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 9.910 9.149 -3.589 1.00 2.62 H new ATOM 469 N ASP A 30 9.119 3.742 0.289 1.00 0.23 N ATOM 470 CA ASP A 30 10.034 2.880 1.033 1.00 0.30 C ATOM 471 C ASP A 30 10.697 1.875 0.094 1.00 0.30 C ATOM 472 O ASP A 30 11.879 1.565 0.234 1.00 0.38 O ATOM 473 CB ASP A 30 9.288 2.147 2.157 1.00 0.41 C ATOM 474 CG ASP A 30 10.222 1.554 3.194 1.00 0.55 C ATOM 475 OD1 ASP A 30 10.452 2.208 4.232 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.724 0.432 2.990 1.00 0.67 O ATOM 0 H ASP A 30 8.137 3.635 0.545 1.00 0.23 H new ATOM 0 HA ASP A 30 10.808 3.503 1.481 1.00 0.30 H new ATOM 0 HB2 ASP A 30 8.604 2.841 2.646 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.680 1.352 1.725 1.00 0.41 H new ATOM 481 N LEU A 31 9.930 1.399 -0.882 1.00 0.26 N ATOM 482 CA LEU A 31 10.425 0.450 -1.873 1.00 0.35 C ATOM 483 C LEU A 31 11.544 1.085 -2.694 1.00 0.38 C ATOM 484 O LEU A 31 12.577 0.462 -2.947 1.00 0.47 O ATOM 485 CB LEU A 31 9.266 0.010 -2.787 1.00 0.38 C ATOM 486 CG LEU A 31 9.414 -1.352 -3.481 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.482 -1.316 -4.561 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.723 -2.430 -2.459 1.00 1.09 C ATOM 0 H LEU A 31 8.952 1.659 -1.008 1.00 0.26 H new ATOM 0 HA LEU A 31 10.828 -0.427 -1.366 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.352 -0.008 -2.193 1.00 0.38 H new ATOM 0 HB3 LEU A 31 9.131 0.771 -3.556 1.00 0.38 H new ATOM 0 HG LEU A 31 8.466 -1.586 -3.966 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.558 -2.297 -5.030 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.214 -0.574 -5.313 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.441 -1.051 -4.116 1.00 0.71 H new ATOM 0 HD21 LEU A 31 9.826 -3.391 -2.963 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.654 -2.189 -1.946 1.00 1.09 H new ATOM 0 HD23 LEU A 31 8.912 -2.486 -1.733 1.00 1.09 H new ATOM 500 N ALA A 32 11.332 2.333 -3.092 1.00 0.38 N ATOM 501 CA ALA A 32 12.298 3.066 -3.895 1.00 0.47 C ATOM 502 C ALA A 32 13.605 3.271 -3.141 1.00 0.48 C ATOM 503 O ALA A 32 14.690 3.148 -3.710 1.00 0.59 O ATOM 504 CB ALA A 32 11.715 4.405 -4.309 1.00 0.54 C ATOM 0 H ALA A 32 10.489 2.862 -2.868 1.00 0.38 H new ATOM 0 HA ALA A 32 12.516 2.477 -4.785 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.444 4.949 -4.910 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.810 4.242 -4.895 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.472 4.987 -3.420 1.00 0.54 H new ATOM 510 N ASP A 33 13.495 3.585 -1.859 1.00 0.44 N ATOM 511 CA ASP A 33 14.670 3.805 -1.018 1.00 0.54 C ATOM 512 C ASP A 33 15.353 2.483 -0.677 1.00 0.58 C ATOM 513 O ASP A 33 16.553 2.437 -0.418 1.00 0.72 O ATOM 514 CB ASP A 33 14.274 4.542 0.265 1.00 0.61 C ATOM 515 CG ASP A 33 15.471 4.910 1.121 1.00 0.77 C ATOM 516 OD1 ASP A 33 16.195 5.865 0.765 1.00 0.92 O ATOM 517 OD2 ASP A 33 15.694 4.246 2.154 1.00 0.82 O ATOM 0 H ASP A 33 12.604 3.694 -1.374 1.00 0.44 H new ATOM 0 HA ASP A 33 15.376 4.420 -1.576 1.00 0.54 H new ATOM 0 HB2 ASP A 33 13.726 5.448 0.005 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.596 3.915 0.845 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.089 0.074 -0.397 1.00 0.64 C HETATM 523 CB 4PH A 34 13.920 -0.865 -0.088 1.00 0.63 C HETATM 524 CG 4PH A 34 14.319 -2.239 0.374 1.00 0.76 C HETATM 525 CD2 4PH A 34 14.936 -2.418 1.600 1.00 1.65 C HETATM 526 CD1 4PH A 34 14.062 -3.351 -0.412 1.00 1.21 C HETATM 527 CE2 4PH A 34 15.290 -3.681 2.036 1.00 1.77 C HETATM 528 CE1 4PH A 34 14.412 -4.616 0.018 1.00 1.26 C HETATM 529 CZ 4PH A 34 15.024 -4.777 1.241 1.00 1.04 C HETATM 530 C 4PH A 34 15.910 -0.461 -1.566 1.00 0.74 C HETATM 531 C33 4PH A 34 15.361 -6.050 1.681 1.00 1.19 C HETATM 532 O 4PH A 34 16.808 -1.287 -1.391 1.00 1.40 O HETATM 533 N 4PH A 34 14.577 1.407 -0.696 1.00 0.53 N HETATM 0 H33B 4PH A 34 16.436 -6.103 1.852 1.00 1.19 H new HETATM 0 H33A 4PH A 34 14.835 -6.265 2.611 1.00 1.19 H new HETATM 0 HE2 4PH A 34 15.777 -3.811 3.003 1.00 1.77 H new HETATM 0 HE1 4PH A 34 14.205 -5.484 -0.608 1.00 1.26 H new HETATM 0 HD2 4PH A 34 15.145 -1.553 2.229 1.00 1.65 H new HETATM 0 HD1 4PH A 34 13.578 -3.226 -1.381 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.297 -0.406 0.679 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.305 -0.962 -0.982 1.00 0.63 H new HETATM 0 HA 4PH A 34 15.742 0.131 0.474 1.00 0.64 H new HETATM 0 H33 4PH A 34 15.077 -6.783 0.926 1.00 1.19 H new HETATM 0 H 4PH A 34 13.573 1.584 -0.675 1.00 0.53 H new HETATM 545 N NH2 A 35 15.605 0.018 -2.761 1.00 1.30 N TER 548 NH2 A 35