USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=9 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= 0.00726 USER MOD Single : A 4 LYS NZ :NH3+ -165:sc= -0.0626 (180deg=-0.393) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -170:sc= -0.0213 (180deg=-0.16) USER MOD Single : A 11 ASN : amide:sc= -0.0496 K(o=-0.05,f=-9.5!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00314 USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= -0.0395 (180deg=-0.251) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= -0.0234 (180deg=-0.16) USER MOD Single : A 21 GLN : amide:sc= -0.341 X(o=-0.34,f=-0.086) USER MOD Single : A 26 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0243) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 29 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0955) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 13.871 -4.794 4.800 1.00 1.48 C HETATM 2 O ACE A 0 13.527 -4.981 5.969 1.00 1.69 O HETATM 3 CH3 ACE A 0 14.447 -3.473 4.367 1.00 1.47 C HETATM 0 H1 ACE A 0 15.453 -3.625 3.977 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.818 -3.039 3.589 1.00 1.47 H new HETATM 0 H3 ACE A 0 14.487 -2.796 5.221 1.00 1.47 H new ATOM 7 N PRO A 1 13.753 -5.743 3.864 1.00 1.47 N ATOM 8 CA PRO A 1 12.888 -5.599 2.688 1.00 1.26 C ATOM 9 C PRO A 1 11.435 -5.335 3.074 1.00 1.14 C ATOM 10 O PRO A 1 10.819 -6.136 3.781 1.00 1.30 O ATOM 11 CB PRO A 1 13.010 -6.956 1.983 1.00 1.51 C ATOM 12 CG PRO A 1 14.287 -7.541 2.472 1.00 1.89 C ATOM 13 CD PRO A 1 14.464 -7.030 3.876 1.00 1.79 C ATOM 0 HA PRO A 1 13.183 -4.753 2.067 1.00 1.26 H new ATOM 0 HB2 PRO A 1 12.165 -7.601 2.223 1.00 1.51 H new ATOM 0 HB3 PRO A 1 13.022 -6.836 0.900 1.00 1.51 H new ATOM 0 HG2 PRO A 1 14.250 -8.630 2.455 1.00 1.89 H new ATOM 0 HG3 PRO A 1 15.122 -7.241 1.839 1.00 1.89 H new ATOM 0 HD2 PRO A 1 14.040 -7.716 4.609 1.00 1.79 H new ATOM 0 HD3 PRO A 1 15.517 -6.905 4.128 1.00 1.79 H new ATOM 21 N PRO A 2 10.871 -4.200 2.631 1.00 0.93 N ATOM 22 CA PRO A 2 9.473 -3.861 2.910 1.00 0.86 C ATOM 23 C PRO A 2 8.505 -4.725 2.099 1.00 0.85 C ATOM 24 O PRO A 2 8.798 -5.102 0.959 1.00 0.90 O ATOM 25 CB PRO A 2 9.370 -2.388 2.494 1.00 0.75 C ATOM 26 CG PRO A 2 10.454 -2.179 1.495 1.00 0.85 C ATOM 27 CD PRO A 2 11.552 -3.157 1.833 1.00 0.86 C ATOM 0 HA PRO A 2 9.206 -4.034 3.953 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.393 -2.169 2.064 1.00 0.75 H new ATOM 0 HB3 PRO A 2 9.495 -1.728 3.353 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.085 -2.347 0.483 1.00 0.85 H new ATOM 0 HG3 PRO A 2 10.823 -1.154 1.534 1.00 0.85 H new ATOM 0 HD2 PRO A 2 12.005 -3.575 0.934 1.00 0.86 H new ATOM 0 HD3 PRO A 2 12.351 -2.679 2.400 1.00 0.86 H new ATOM 35 N THR A 3 7.367 -5.055 2.692 1.00 0.97 N ATOM 36 CA THR A 3 6.373 -5.877 2.023 1.00 1.05 C ATOM 37 C THR A 3 5.242 -5.027 1.463 1.00 0.79 C ATOM 38 O THR A 3 4.947 -3.946 1.977 1.00 0.75 O ATOM 39 CB THR A 3 5.792 -6.937 2.976 1.00 1.39 C ATOM 40 OG1 THR A 3 5.495 -6.347 4.247 1.00 1.47 O ATOM 41 CG2 THR A 3 6.766 -8.089 3.160 1.00 1.71 C ATOM 0 H THR A 3 7.110 -4.765 3.636 1.00 0.97 H new ATOM 0 HA THR A 3 6.878 -6.381 1.199 1.00 1.05 H new ATOM 0 HB THR A 3 4.874 -7.325 2.535 1.00 1.39 H new ATOM 0 HG1 THR A 3 5.124 -7.029 4.846 1.00 1.47 H new ATOM 0 HG21 THR A 3 6.334 -8.826 3.837 1.00 1.71 H new ATOM 0 HG22 THR A 3 6.964 -8.555 2.195 1.00 1.71 H new ATOM 0 HG23 THR A 3 7.699 -7.713 3.580 1.00 1.71 H new ATOM 49 N LYS A 4 4.623 -5.510 0.398 1.00 0.76 N ATOM 50 CA LYS A 4 3.479 -4.829 -0.185 1.00 0.63 C ATOM 51 C LYS A 4 2.181 -5.455 0.313 1.00 0.57 C ATOM 52 O LYS A 4 2.103 -6.671 0.503 1.00 0.69 O ATOM 53 CB LYS A 4 3.527 -4.870 -1.717 1.00 0.83 C ATOM 54 CG LYS A 4 3.455 -6.265 -2.298 1.00 1.02 C ATOM 55 CD LYS A 4 3.390 -6.236 -3.816 1.00 1.29 C ATOM 56 CE LYS A 4 3.316 -7.638 -4.395 1.00 1.72 C ATOM 57 NZ LYS A 4 4.457 -8.482 -3.951 1.00 1.84 N ATOM 0 H LYS A 4 4.893 -6.370 -0.080 1.00 0.76 H new ATOM 0 HA LYS A 4 3.517 -3.785 0.128 1.00 0.63 H new ATOM 0 HB2 LYS A 4 2.700 -4.280 -2.112 1.00 0.83 H new ATOM 0 HB3 LYS A 4 4.448 -4.394 -2.054 1.00 0.83 H new ATOM 0 HG2 LYS A 4 4.327 -6.837 -1.981 1.00 1.02 H new ATOM 0 HG3 LYS A 4 2.577 -6.778 -1.905 1.00 1.02 H new ATOM 0 HD2 LYS A 4 2.519 -5.663 -4.133 1.00 1.29 H new ATOM 0 HD3 LYS A 4 4.268 -5.724 -4.209 1.00 1.29 H new ATOM 0 HE2 LYS A 4 2.379 -8.106 -4.093 1.00 1.72 H new ATOM 0 HE3 LYS A 4 3.308 -7.581 -5.484 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 4.516 -9.329 -4.551 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 5.341 -7.940 -4.029 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 4.313 -8.768 -2.962 1.00 1.84 H new ATOM 71 N PRO A 5 1.155 -4.631 0.552 1.00 0.52 N ATOM 72 CA PRO A 5 -0.165 -5.111 0.976 1.00 0.58 C ATOM 73 C PRO A 5 -0.910 -5.825 -0.151 1.00 0.52 C ATOM 74 O PRO A 5 -0.550 -5.697 -1.326 1.00 0.52 O ATOM 75 CB PRO A 5 -0.892 -3.825 1.374 1.00 0.70 C ATOM 76 CG PRO A 5 -0.231 -2.747 0.588 1.00 0.71 C ATOM 77 CD PRO A 5 1.204 -3.160 0.440 1.00 0.62 C ATOM 0 HA PRO A 5 -0.099 -5.845 1.779 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.956 -3.886 1.143 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.808 -3.640 2.445 1.00 0.70 H new ATOM 0 HG2 PRO A 5 -0.705 -2.629 -0.386 1.00 0.71 H new ATOM 0 HG3 PRO A 5 -0.310 -1.788 1.099 1.00 0.71 H new ATOM 0 HD2 PRO A 5 1.615 -2.844 -0.519 1.00 0.62 H new ATOM 0 HD3 PRO A 5 1.830 -2.719 1.216 1.00 0.62 H new ATOM 85 N THR A 6 -1.938 -6.581 0.206 1.00 0.61 N ATOM 86 CA THR A 6 -2.737 -7.292 -0.781 1.00 0.65 C ATOM 87 C THR A 6 -3.878 -6.410 -1.280 1.00 0.49 C ATOM 88 O THR A 6 -4.328 -5.499 -0.578 1.00 0.44 O ATOM 89 CB THR A 6 -3.300 -8.617 -0.213 1.00 0.88 C ATOM 90 OG1 THR A 6 -3.946 -9.371 -1.248 1.00 1.00 O ATOM 91 CG2 THR A 6 -4.288 -8.359 0.912 1.00 0.96 C ATOM 0 H THR A 6 -2.238 -6.718 1.171 1.00 0.61 H new ATOM 0 HA THR A 6 -2.082 -7.537 -1.617 1.00 0.65 H new ATOM 0 HB THR A 6 -2.460 -9.187 0.184 1.00 0.88 H new ATOM 0 HG1 THR A 6 -4.295 -10.207 -0.874 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.666 -9.309 1.290 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.789 -7.820 1.718 1.00 0.96 H new ATOM 0 HG23 THR A 6 -5.119 -7.762 0.537 1.00 0.96 H new ATOM 99 N LYS A 7 -4.331 -6.683 -2.496 1.00 0.49 N ATOM 100 CA LYS A 7 -5.400 -5.909 -3.121 1.00 0.41 C ATOM 101 C LYS A 7 -6.714 -6.096 -2.369 1.00 0.34 C ATOM 102 O LYS A 7 -7.207 -7.217 -2.244 1.00 0.44 O ATOM 103 CB LYS A 7 -5.582 -6.325 -4.584 1.00 0.55 C ATOM 104 CG LYS A 7 -4.331 -6.174 -5.437 1.00 0.75 C ATOM 105 CD LYS A 7 -3.849 -4.733 -5.489 1.00 0.94 C ATOM 106 CE LYS A 7 -2.660 -4.573 -6.425 1.00 1.39 C ATOM 107 NZ LYS A 7 -1.520 -5.444 -6.035 1.00 1.88 N ATOM 0 H LYS A 7 -3.972 -7.442 -3.076 1.00 0.49 H new ATOM 0 HA LYS A 7 -5.118 -4.857 -3.082 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.907 -7.365 -4.616 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -6.381 -5.728 -5.023 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.540 -6.807 -5.035 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.537 -6.524 -6.448 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -4.663 -4.088 -5.821 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -3.571 -4.406 -4.487 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -2.966 -4.812 -7.443 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -2.337 -3.532 -6.425 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -0.679 -5.184 -6.589 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -1.319 -5.320 -5.022 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -1.763 -6.438 -6.221 1.00 1.88 H new ATOM 121 N PRO A 8 -7.289 -5.000 -1.844 1.00 0.32 N ATOM 122 CA PRO A 8 -8.576 -5.037 -1.144 1.00 0.36 C ATOM 123 C PRO A 8 -9.691 -5.613 -2.012 1.00 0.31 C ATOM 124 O PRO A 8 -9.882 -5.192 -3.156 1.00 0.35 O ATOM 125 CB PRO A 8 -8.860 -3.565 -0.827 1.00 0.51 C ATOM 126 CG PRO A 8 -7.535 -2.895 -0.853 1.00 0.57 C ATOM 127 CD PRO A 8 -6.720 -3.639 -1.874 1.00 0.44 C ATOM 0 HA PRO A 8 -8.536 -5.676 -0.262 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.536 -3.128 -1.562 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.336 -3.457 0.148 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.634 -1.843 -1.122 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.060 -2.930 0.127 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -6.808 -3.189 -2.863 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.661 -3.641 -1.618 1.00 0.44 H new ATOM 135 N GLY A 9 -10.410 -6.584 -1.467 1.00 0.32 N ATOM 136 CA GLY A 9 -11.512 -7.183 -2.188 1.00 0.36 C ATOM 137 C GLY A 9 -12.847 -6.630 -1.743 1.00 0.34 C ATOM 138 O GLY A 9 -13.482 -5.865 -2.465 1.00 0.36 O ATOM 0 H GLY A 9 -10.248 -6.968 -0.536 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.385 -7.007 -3.256 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.499 -8.263 -2.039 1.00 0.36 H new ATOM 142 N ASP A 10 -13.263 -6.993 -0.541 1.00 0.45 N ATOM 143 CA ASP A 10 -14.538 -6.533 -0.003 1.00 0.55 C ATOM 144 C ASP A 10 -14.341 -5.253 0.793 1.00 0.51 C ATOM 145 O ASP A 10 -15.282 -4.493 1.018 1.00 0.57 O ATOM 146 CB ASP A 10 -15.175 -7.608 0.880 1.00 0.77 C ATOM 147 CG ASP A 10 -15.478 -8.881 0.117 1.00 1.58 C ATOM 148 OD1 ASP A 10 -16.531 -8.940 -0.551 1.00 2.10 O ATOM 149 OD2 ASP A 10 -14.670 -9.836 0.189 1.00 2.27 O ATOM 0 H ASP A 10 -12.738 -7.605 0.083 1.00 0.45 H new ATOM 0 HA ASP A 10 -15.209 -6.332 -0.838 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -14.505 -7.836 1.709 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -16.097 -7.219 1.312 1.00 0.77 H new ATOM 154 N ASN A 11 -13.104 -5.019 1.203 1.00 0.46 N ATOM 155 CA ASN A 11 -12.743 -3.824 1.959 1.00 0.48 C ATOM 156 C ASN A 11 -12.329 -2.695 1.018 1.00 0.35 C ATOM 157 O ASN A 11 -11.851 -1.650 1.457 1.00 0.41 O ATOM 158 CB ASN A 11 -11.613 -4.128 2.960 1.00 0.61 C ATOM 159 CG ASN A 11 -10.354 -4.681 2.303 1.00 0.59 C ATOM 160 OD1 ASN A 11 -10.420 -5.380 1.292 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.198 -4.378 2.878 1.00 0.94 N ATOM 0 H ASN A 11 -12.322 -5.649 1.023 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.621 -3.503 2.520 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.361 -3.215 3.500 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -11.974 -4.845 3.697 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.325 -4.727 2.483 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -9.182 -3.796 3.715 1.00 0.94 H new ATOM 168 N ALA A 12 -12.541 -2.906 -0.277 1.00 0.24 N ATOM 169 CA ALA A 12 -12.127 -1.954 -1.304 1.00 0.22 C ATOM 170 C ALA A 12 -13.120 -0.801 -1.454 1.00 0.26 C ATOM 171 O ALA A 12 -13.197 -0.172 -2.510 1.00 0.34 O ATOM 172 CB ALA A 12 -11.953 -2.672 -2.631 1.00 0.27 C ATOM 0 H ALA A 12 -13.003 -3.738 -0.644 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.176 -1.523 -0.992 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.644 -1.957 -3.394 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.192 -3.446 -2.529 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -12.898 -3.129 -2.924 1.00 0.27 H new ATOM 178 N THR A 13 -13.868 -0.527 -0.395 1.00 0.29 N ATOM 179 CA THR A 13 -14.803 0.587 -0.380 1.00 0.36 C ATOM 180 C THR A 13 -14.069 1.899 -0.650 1.00 0.31 C ATOM 181 O THR A 13 -13.008 2.132 -0.079 1.00 0.27 O ATOM 182 CB THR A 13 -15.540 0.664 0.966 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.598 0.544 2.042 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.589 -0.431 1.073 1.00 0.56 C ATOM 0 H THR A 13 -13.844 -1.066 0.471 1.00 0.29 H new ATOM 0 HA THR A 13 -15.539 0.423 -1.167 1.00 0.36 H new ATOM 0 HB THR A 13 -16.044 1.629 1.029 1.00 0.44 H new ATOM 0 HG1 THR A 13 -15.071 0.595 2.899 1.00 0.45 H new ATOM 0 HG21 THR A 13 -17.097 -0.356 2.034 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.316 -0.318 0.269 1.00 0.56 H new ATOM 0 HG23 THR A 13 -16.107 -1.405 0.993 1.00 0.56 H new ATOM 192 N PRO A 14 -14.636 2.759 -1.521 1.00 0.37 N ATOM 193 CA PRO A 14 -13.986 3.988 -2.014 1.00 0.36 C ATOM 194 C PRO A 14 -13.166 4.748 -0.967 1.00 0.32 C ATOM 195 O PRO A 14 -12.006 5.086 -1.206 1.00 0.39 O ATOM 196 CB PRO A 14 -15.175 4.834 -2.465 1.00 0.45 C ATOM 197 CG PRO A 14 -16.207 3.855 -2.906 1.00 0.53 C ATOM 198 CD PRO A 14 -15.982 2.590 -2.105 1.00 0.49 C ATOM 0 HA PRO A 14 -13.254 3.756 -2.787 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.546 5.457 -1.651 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -14.895 5.504 -3.278 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.210 4.247 -2.735 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -16.120 3.657 -3.974 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.739 2.471 -1.330 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -16.032 1.704 -2.739 1.00 0.49 H new ATOM 206 N GLU A 15 -13.759 4.997 0.194 1.00 0.35 N ATOM 207 CA GLU A 15 -13.110 5.811 1.222 1.00 0.42 C ATOM 208 C GLU A 15 -11.901 5.093 1.813 1.00 0.34 C ATOM 209 O GLU A 15 -10.876 5.709 2.115 1.00 0.39 O ATOM 210 CB GLU A 15 -14.101 6.151 2.332 1.00 0.61 C ATOM 211 CG GLU A 15 -15.293 6.960 1.858 1.00 0.79 C ATOM 212 CD GLU A 15 -16.230 7.319 2.988 1.00 1.16 C ATOM 213 OE1 GLU A 15 -17.038 6.455 3.389 1.00 1.22 O ATOM 214 OE2 GLU A 15 -16.174 8.465 3.477 1.00 1.60 O ATOM 0 H GLU A 15 -14.684 4.650 0.449 1.00 0.35 H new ATOM 0 HA GLU A 15 -12.766 6.732 0.750 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.458 5.226 2.784 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.582 6.708 3.112 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -14.941 7.873 1.377 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -15.838 6.392 1.104 1.00 0.79 H new ATOM 221 N LYS A 16 -12.025 3.787 1.957 1.00 0.29 N ATOM 222 CA LYS A 16 -10.968 2.974 2.536 1.00 0.28 C ATOM 223 C LYS A 16 -9.935 2.628 1.468 1.00 0.22 C ATOM 224 O LYS A 16 -8.753 2.446 1.761 1.00 0.26 O ATOM 225 CB LYS A 16 -11.567 1.702 3.144 1.00 0.38 C ATOM 226 CG LYS A 16 -10.565 0.832 3.882 1.00 0.52 C ATOM 227 CD LYS A 16 -11.248 -0.368 4.517 1.00 1.03 C ATOM 228 CE LYS A 16 -10.261 -1.241 5.272 1.00 1.36 C ATOM 229 NZ LYS A 16 -9.576 -0.496 6.361 1.00 1.90 N ATOM 0 H LYS A 16 -12.854 3.261 1.679 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.471 3.535 3.327 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -12.364 1.983 3.833 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -12.025 1.114 2.349 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -9.794 0.492 3.190 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -10.065 1.420 4.652 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -12.026 -0.025 5.199 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -11.739 -0.959 3.744 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -10.785 -2.099 5.694 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -9.518 -1.632 4.577 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -9.084 -1.167 6.985 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -8.886 0.164 5.949 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -10.279 0.037 6.912 1.00 1.90 H new ATOM 243 N LEU A 17 -10.392 2.563 0.224 1.00 0.19 N ATOM 244 CA LEU A 17 -9.525 2.285 -0.908 1.00 0.21 C ATOM 245 C LEU A 17 -8.563 3.447 -1.119 1.00 0.21 C ATOM 246 O LEU A 17 -7.403 3.261 -1.486 1.00 0.26 O ATOM 247 CB LEU A 17 -10.370 2.051 -2.162 1.00 0.26 C ATOM 248 CG LEU A 17 -9.603 1.622 -3.410 1.00 0.32 C ATOM 249 CD1 LEU A 17 -8.836 0.338 -3.149 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.568 1.432 -4.565 1.00 0.41 C ATOM 0 H LEU A 17 -11.371 2.701 -0.026 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.944 1.385 -0.707 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.116 1.289 -1.937 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -10.911 2.970 -2.389 1.00 0.26 H new ATOM 0 HG LEU A 17 -8.887 2.402 -3.668 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.295 0.048 -4.050 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.128 0.496 -2.336 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.534 -0.453 -2.874 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.016 1.126 -5.454 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.297 0.663 -4.308 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -11.086 2.370 -4.765 1.00 0.41 H new ATOM 262 N ALA A 18 -9.059 4.648 -0.858 1.00 0.21 N ATOM 263 CA ALA A 18 -8.249 5.851 -0.929 1.00 0.26 C ATOM 264 C ALA A 18 -7.169 5.829 0.145 1.00 0.26 C ATOM 265 O ALA A 18 -6.032 6.245 -0.088 1.00 0.31 O ATOM 266 CB ALA A 18 -9.128 7.081 -0.775 1.00 0.32 C ATOM 0 H ALA A 18 -10.030 4.813 -0.592 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.762 5.889 -1.903 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.511 7.978 -0.830 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -9.869 7.101 -1.574 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.635 7.047 0.189 1.00 0.32 H new ATOM 272 N LYS A 19 -7.532 5.332 1.322 1.00 0.26 N ATOM 273 CA LYS A 19 -6.586 5.197 2.421 1.00 0.32 C ATOM 274 C LYS A 19 -5.576 4.095 2.110 1.00 0.29 C ATOM 275 O LYS A 19 -4.416 4.161 2.515 1.00 0.34 O ATOM 276 CB LYS A 19 -7.324 4.895 3.728 1.00 0.40 C ATOM 277 CG LYS A 19 -6.436 4.983 4.957 1.00 0.58 C ATOM 278 CD LYS A 19 -7.202 4.649 6.227 1.00 1.26 C ATOM 279 CE LYS A 19 -6.315 4.749 7.459 1.00 1.57 C ATOM 280 NZ LYS A 19 -5.191 3.777 7.420 1.00 2.18 N ATOM 0 H LYS A 19 -8.477 5.016 1.539 1.00 0.26 H new ATOM 0 HA LYS A 19 -6.050 6.139 2.540 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -8.154 5.593 3.838 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.754 3.895 3.671 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -5.595 4.298 4.848 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -6.021 5.988 5.035 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -8.048 5.328 6.331 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -7.610 3.641 6.152 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -5.916 5.760 7.537 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -6.915 4.573 8.352 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -4.736 3.735 8.354 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -5.555 2.836 7.169 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -4.495 4.080 6.709 1.00 2.18 H new HETATM 294 CA 4PH A 20 -5.153 2.022 0.907 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.977 0.937 0.198 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.155 -0.119 -0.486 1.00 0.29 C HETATM 297 CD2 4PH A 20 -5.087 -0.166 -1.868 1.00 1.22 C HETATM 298 CD1 4PH A 20 -4.461 -1.064 0.247 1.00 1.23 C HETATM 299 CE2 4PH A 20 -4.336 -1.134 -2.508 1.00 1.24 C HETATM 300 CE1 4PH A 20 -3.709 -2.035 -0.384 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.649 -2.065 -1.762 1.00 0.38 C HETATM 302 C 4PH A 20 -4.095 2.601 -0.028 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.866 -3.019 -2.400 1.00 0.43 C HETATM 304 O 4PH A 20 -2.918 2.262 0.068 1.00 0.28 O HETATM 305 N 4PH A 20 -6.031 3.080 1.385 1.00 0.24 N HETATM 0 H33B 4PH A 20 -3.491 -3.618 -3.062 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -2.091 -2.522 -2.983 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -4.288 -1.160 -3.597 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -3.165 -2.774 0.204 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -5.633 0.570 -2.459 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -4.508 -1.042 1.336 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.628 0.457 0.929 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.623 1.413 -0.540 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.644 1.567 1.757 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.402 -3.666 -1.655 1.00 0.43 H new HETATM 0 H 4PH A 20 -7.036 3.020 1.224 1.00 0.24 H new ATOM 317 N GLN A 21 -4.517 3.496 -0.918 1.00 0.26 N ATOM 318 CA GLN A 21 -3.595 4.170 -1.829 1.00 0.30 C ATOM 319 C GLN A 21 -2.527 4.943 -1.057 1.00 0.31 C ATOM 320 O GLN A 21 -1.387 5.068 -1.511 1.00 0.34 O ATOM 321 CB GLN A 21 -4.356 5.117 -2.759 1.00 0.35 C ATOM 322 CG GLN A 21 -5.267 4.398 -3.741 1.00 0.40 C ATOM 323 CD GLN A 21 -4.497 3.563 -4.744 1.00 0.49 C ATOM 324 OE1 GLN A 21 -4.120 4.049 -5.811 1.00 0.63 O ATOM 325 NE2 GLN A 21 -4.255 2.304 -4.415 1.00 0.55 N ATOM 0 H GLN A 21 -5.493 3.772 -1.028 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.101 3.406 -2.429 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -4.952 5.803 -2.158 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -3.639 5.721 -3.315 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -5.954 3.756 -3.190 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -5.873 5.131 -4.273 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.584 1.938 -3.522 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -3.740 1.700 -5.055 1.00 0.55 H new ATOM 334 N ALA A 22 -2.898 5.445 0.113 1.00 0.33 N ATOM 335 CA ALA A 22 -1.975 6.176 0.966 1.00 0.38 C ATOM 336 C ALA A 22 -0.886 5.252 1.504 1.00 0.36 C ATOM 337 O ALA A 22 0.289 5.617 1.555 1.00 0.39 O ATOM 338 CB ALA A 22 -2.731 6.832 2.107 1.00 0.47 C ATOM 0 H ALA A 22 -3.840 5.357 0.494 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.493 6.952 0.372 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.032 7.377 2.741 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.470 7.524 1.703 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.235 6.067 2.697 1.00 0.47 H new ATOM 344 N ASP A 23 -1.285 4.045 1.890 1.00 0.35 N ATOM 345 CA ASP A 23 -0.337 3.048 2.386 1.00 0.39 C ATOM 346 C ASP A 23 0.592 2.603 1.259 1.00 0.33 C ATOM 347 O ASP A 23 1.764 2.293 1.484 1.00 0.37 O ATOM 348 CB ASP A 23 -1.071 1.837 2.968 1.00 0.47 C ATOM 349 CG ASP A 23 -0.150 0.931 3.764 1.00 0.52 C ATOM 350 OD1 ASP A 23 0.371 1.373 4.811 1.00 0.66 O ATOM 351 OD2 ASP A 23 0.045 -0.235 3.357 1.00 0.59 O ATOM 0 H ASP A 23 -2.255 3.732 1.870 1.00 0.35 H new ATOM 0 HA ASP A 23 0.254 3.504 3.180 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -1.882 2.181 3.610 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.526 1.267 2.158 1.00 0.47 H new ATOM 356 N LEU A 24 0.059 2.586 0.041 1.00 0.29 N ATOM 357 CA LEU A 24 0.852 2.259 -1.141 1.00 0.29 C ATOM 358 C LEU A 24 1.881 3.338 -1.426 1.00 0.27 C ATOM 359 O LEU A 24 2.969 3.044 -1.907 1.00 0.28 O ATOM 360 CB LEU A 24 -0.037 2.045 -2.372 1.00 0.34 C ATOM 361 CG LEU A 24 -0.583 0.626 -2.554 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.525 -0.326 -2.974 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.229 0.137 -1.276 1.00 0.80 C ATOM 0 H LEU A 24 -0.920 2.795 -0.154 1.00 0.29 H new ATOM 0 HA LEU A 24 1.374 1.326 -0.928 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.879 2.735 -2.314 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.534 2.312 -3.261 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.337 0.652 -3.341 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.116 -1.329 -3.098 1.00 0.84 H new ATOM 0 HD12 LEU A 24 0.955 0.010 -3.918 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.300 -0.343 -2.208 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.611 -0.873 -1.425 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.491 0.131 -0.474 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -2.051 0.800 -1.007 1.00 0.80 H new ATOM 375 N ALA A 25 1.537 4.582 -1.128 1.00 0.30 N ATOM 376 CA ALA A 25 2.478 5.680 -1.281 1.00 0.35 C ATOM 377 C ALA A 25 3.655 5.490 -0.334 1.00 0.34 C ATOM 378 O ALA A 25 4.807 5.722 -0.700 1.00 0.39 O ATOM 379 CB ALA A 25 1.789 7.010 -1.028 1.00 0.42 C ATOM 0 H ALA A 25 0.618 4.855 -0.781 1.00 0.30 H new ATOM 0 HA ALA A 25 2.853 5.685 -2.304 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.508 7.821 -1.147 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.975 7.140 -1.741 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.389 7.025 -0.014 1.00 0.42 H new ATOM 385 N LYS A 26 3.351 5.033 0.877 1.00 0.34 N ATOM 386 CA LYS A 26 4.375 4.718 1.862 1.00 0.38 C ATOM 387 C LYS A 26 5.258 3.587 1.346 1.00 0.30 C ATOM 388 O LYS A 26 6.483 3.633 1.462 1.00 0.32 O ATOM 389 CB LYS A 26 3.734 4.296 3.188 1.00 0.48 C ATOM 390 CG LYS A 26 2.853 5.356 3.829 1.00 0.64 C ATOM 391 CD LYS A 26 2.150 4.800 5.057 1.00 1.38 C ATOM 392 CE LYS A 26 1.182 5.802 5.663 1.00 1.84 C ATOM 393 NZ LYS A 26 1.880 6.994 6.211 1.00 2.44 N ATOM 0 H LYS A 26 2.397 4.872 1.199 1.00 0.34 H new ATOM 0 HA LYS A 26 4.980 5.610 2.029 1.00 0.38 H new ATOM 0 HB2 LYS A 26 3.137 3.400 3.019 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.524 4.026 3.889 1.00 0.48 H new ATOM 0 HG2 LYS A 26 3.458 6.218 4.110 1.00 0.64 H new ATOM 0 HG3 LYS A 26 2.114 5.706 3.108 1.00 0.64 H new ATOM 0 HD2 LYS A 26 1.610 3.893 4.786 1.00 1.38 H new ATOM 0 HD3 LYS A 26 2.893 4.517 5.803 1.00 1.38 H new ATOM 0 HE2 LYS A 26 0.467 6.119 4.904 1.00 1.84 H new ATOM 0 HE3 LYS A 26 0.612 5.320 6.457 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 1.192 7.610 6.689 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 2.604 6.689 6.893 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 2.333 7.518 5.435 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.323 1.412 0.251 1.00 0.24 C HETATM 408 CB 4PH A 27 4.328 0.302 -0.125 1.00 0.29 C HETATM 409 CG 4PH A 27 4.928 -0.803 -0.952 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.510 -1.004 -2.257 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.910 -1.633 -0.433 1.00 0.37 C HETATM 412 CE2 4PH A 27 5.060 -2.008 -3.028 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.464 -2.638 -1.202 1.00 0.43 C HETATM 414 CZ 4PH A 27 6.039 -2.820 -2.499 1.00 0.44 C HETATM 415 C 4PH A 27 6.186 1.779 -0.952 1.00 0.18 C HETATM 416 C33 4PH A 27 6.604 -3.820 -3.278 1.00 0.52 C HETATM 417 O 4PH A 27 7.381 1.499 -0.965 1.00 0.20 O HETATM 418 N 4PH A 27 4.619 2.577 0.769 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.828 -4.516 -3.596 1.00 0.52 H new HETATM 0 H33A 4PH A 27 7.075 -3.376 -4.155 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.721 -2.158 -4.053 1.00 0.40 H new HETATM 0 HE1 4PH A 27 7.235 -3.285 -0.783 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.738 -0.362 -2.680 1.00 0.33 H new HETATM 0 HD1 4PH A 27 6.249 -1.491 0.593 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.914 -0.125 0.788 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.497 0.744 -0.675 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.979 1.042 1.039 1.00 0.24 H new HETATM 0 H33 4PH A 27 7.354 -4.355 -2.695 1.00 0.52 H new HETATM 0 H 4PH A 27 3.601 2.569 0.838 1.00 0.25 H new ATOM 430 N GLN A 28 5.585 2.422 -1.945 1.00 0.18 N ATOM 431 CA GLN A 28 6.285 2.737 -3.186 1.00 0.23 C ATOM 432 C GLN A 28 7.496 3.626 -2.933 1.00 0.23 C ATOM 433 O GLN A 28 8.546 3.439 -3.542 1.00 0.31 O ATOM 434 CB GLN A 28 5.346 3.405 -4.195 1.00 0.32 C ATOM 435 CG GLN A 28 4.296 2.466 -4.781 1.00 0.39 C ATOM 436 CD GLN A 28 3.435 3.141 -5.831 1.00 1.11 C ATOM 437 OE1 GLN A 28 3.885 4.058 -6.519 1.00 1.85 O ATOM 438 NE2 GLN A 28 2.198 2.691 -5.971 1.00 1.75 N ATOM 0 H GLN A 28 4.615 2.736 -1.916 1.00 0.18 H new ATOM 0 HA GLN A 28 6.635 1.794 -3.606 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.841 4.240 -3.709 1.00 0.32 H new ATOM 0 HB3 GLN A 28 5.940 3.822 -5.008 1.00 0.32 H new ATOM 0 HG2 GLN A 28 4.792 1.602 -5.223 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.659 2.092 -3.979 1.00 0.39 H new ATOM 0 HE21 GLN A 28 1.863 1.929 -5.381 1.00 1.75 H new ATOM 0 HE22 GLN A 28 1.580 3.106 -6.669 1.00 1.75 H new ATOM 447 N LYS A 29 7.356 4.577 -2.020 1.00 0.23 N ATOM 448 CA LYS A 29 8.442 5.497 -1.722 1.00 0.30 C ATOM 449 C LYS A 29 9.569 4.788 -0.972 1.00 0.25 C ATOM 450 O LYS A 29 10.746 4.975 -1.284 1.00 0.31 O ATOM 451 CB LYS A 29 7.927 6.692 -0.912 1.00 0.43 C ATOM 452 CG LYS A 29 8.980 7.765 -0.661 1.00 0.56 C ATOM 453 CD LYS A 29 9.603 8.268 -1.959 1.00 1.39 C ATOM 454 CE LYS A 29 8.577 8.914 -2.878 1.00 1.98 C ATOM 455 NZ LYS A 29 7.979 10.132 -2.274 1.00 2.62 N ATOM 0 H LYS A 29 6.507 4.730 -1.477 1.00 0.23 H new ATOM 0 HA LYS A 29 8.843 5.865 -2.667 1.00 0.30 H new ATOM 0 HB2 LYS A 29 7.084 7.140 -1.438 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.551 6.334 0.046 1.00 0.43 H new ATOM 0 HG2 LYS A 29 8.526 8.601 -0.129 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.761 7.363 -0.016 1.00 0.56 H new ATOM 0 HD2 LYS A 29 10.386 8.990 -1.728 1.00 1.39 H new ATOM 0 HD3 LYS A 29 10.079 7.436 -2.477 1.00 1.39 H new ATOM 0 HE2 LYS A 29 9.051 9.174 -3.825 1.00 1.98 H new ATOM 0 HE3 LYS A 29 7.788 8.196 -3.103 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 7.403 10.625 -2.986 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 7.378 9.861 -1.469 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 8.736 10.763 -1.944 1.00 2.62 H new ATOM 469 N ASP A 30 9.206 3.960 0.001 1.00 0.23 N ATOM 470 CA ASP A 30 10.206 3.235 0.787 1.00 0.30 C ATOM 471 C ASP A 30 10.872 2.160 -0.067 1.00 0.30 C ATOM 472 O ASP A 30 12.048 1.837 0.119 1.00 0.38 O ATOM 473 CB ASP A 30 9.577 2.613 2.041 1.00 0.41 C ATOM 474 CG ASP A 30 10.611 1.992 2.959 1.00 0.55 C ATOM 475 OD1 ASP A 30 11.430 2.742 3.532 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.603 0.756 3.131 1.00 0.67 O ATOM 0 H ASP A 30 8.239 3.773 0.265 1.00 0.23 H new ATOM 0 HA ASP A 30 10.966 3.946 1.110 1.00 0.30 H new ATOM 0 HB2 ASP A 30 9.025 3.379 2.586 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.856 1.852 1.743 1.00 0.41 H new ATOM 481 N LEU A 31 10.111 1.619 -1.013 1.00 0.26 N ATOM 482 CA LEU A 31 10.630 0.646 -1.964 1.00 0.35 C ATOM 483 C LEU A 31 11.596 1.340 -2.922 1.00 0.38 C ATOM 484 O LEU A 31 12.652 0.807 -3.254 1.00 0.47 O ATOM 485 CB LEU A 31 9.464 0.007 -2.740 1.00 0.38 C ATOM 486 CG LEU A 31 9.702 -1.396 -3.317 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.767 -1.383 -4.399 1.00 0.71 C ATOM 488 CD2 LEU A 31 10.077 -2.365 -2.211 1.00 1.09 C ATOM 0 H LEU A 31 9.124 1.842 -1.141 1.00 0.26 H new ATOM 0 HA LEU A 31 11.165 -0.141 -1.432 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.600 -0.041 -2.077 1.00 0.38 H new ATOM 0 HB3 LEU A 31 9.198 0.672 -3.562 1.00 0.38 H new ATOM 0 HG LEU A 31 8.771 -1.729 -3.777 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.908 -2.393 -4.783 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.453 -0.727 -5.211 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.706 -1.020 -3.981 1.00 0.71 H new ATOM 0 HD21 LEU A 31 10.243 -3.355 -2.635 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.989 -2.023 -1.721 1.00 1.09 H new ATOM 0 HD23 LEU A 31 9.269 -2.414 -1.481 1.00 1.09 H new ATOM 500 N ALA A 32 11.222 2.541 -3.349 1.00 0.38 N ATOM 501 CA ALA A 32 12.042 3.338 -4.248 1.00 0.47 C ATOM 502 C ALA A 32 13.396 3.658 -3.628 1.00 0.48 C ATOM 503 O ALA A 32 14.424 3.638 -4.308 1.00 0.59 O ATOM 504 CB ALA A 32 11.316 4.619 -4.614 1.00 0.54 C ATOM 0 H ALA A 32 10.344 2.987 -3.082 1.00 0.38 H new ATOM 0 HA ALA A 32 12.219 2.754 -5.151 1.00 0.47 H new ATOM 0 HB1 ALA A 32 11.937 5.210 -5.287 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.375 4.376 -5.108 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.113 5.193 -3.710 1.00 0.54 H new ATOM 510 N ASP A 33 13.390 3.956 -2.339 1.00 0.44 N ATOM 511 CA ASP A 33 14.627 4.225 -1.612 1.00 0.54 C ATOM 512 C ASP A 33 15.451 2.949 -1.450 1.00 0.58 C ATOM 513 O ASP A 33 16.682 2.987 -1.466 1.00 0.72 O ATOM 514 CB ASP A 33 14.328 4.839 -0.242 1.00 0.61 C ATOM 515 CG ASP A 33 15.577 5.002 0.601 1.00 0.77 C ATOM 516 OD1 ASP A 33 16.407 5.873 0.273 1.00 0.92 O ATOM 517 OD2 ASP A 33 15.732 4.267 1.602 1.00 0.82 O ATOM 0 H ASP A 33 12.545 4.019 -1.772 1.00 0.44 H new ATOM 0 HA ASP A 33 15.209 4.940 -2.194 1.00 0.54 H new ATOM 0 HB2 ASP A 33 13.855 5.811 -0.378 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.614 4.208 0.288 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.418 0.530 -1.169 1.00 0.64 C HETATM 523 CB 4PH A 34 14.396 -0.544 -0.769 1.00 0.63 C HETATM 524 CG 4PH A 34 14.995 -1.902 -0.530 1.00 0.76 C HETATM 525 CD2 4PH A 34 14.759 -2.948 -1.410 1.00 1.65 C HETATM 526 CD1 4PH A 34 15.787 -2.136 0.582 1.00 1.21 C HETATM 527 CE2 4PH A 34 15.307 -4.196 -1.188 1.00 1.77 C HETATM 528 CE1 4PH A 34 16.337 -3.382 0.810 1.00 1.26 C HETATM 529 CZ 4PH A 34 16.094 -4.408 -0.077 1.00 1.04 C HETATM 530 C 4PH A 34 16.105 0.139 -2.473 1.00 0.74 C HETATM 531 C33 4PH A 34 16.652 -5.661 0.148 1.00 1.19 C HETATM 532 O 4PH A 34 15.453 -0.039 -3.503 1.00 1.40 O HETATM 533 N 4PH A 34 14.763 1.823 -1.306 1.00 0.53 N HETATM 0 H33B 4PH A 34 15.858 -6.401 0.242 1.00 1.19 H new HETATM 0 H33A 4PH A 34 17.299 -5.927 -0.688 1.00 1.19 H new HETATM 0 HE2 4PH A 34 15.118 -5.010 -1.888 1.00 1.77 H new HETATM 0 HE1 4PH A 34 16.960 -3.553 1.688 1.00 1.26 H new HETATM 0 HD2 4PH A 34 14.133 -2.783 -2.287 1.00 1.65 H new HETATM 0 HD1 4PH A 34 15.979 -1.326 1.286 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.881 -0.221 0.136 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.643 -0.624 -1.553 1.00 0.63 H new HETATM 0 HA 4PH A 34 16.173 0.607 -0.387 1.00 0.64 H new HETATM 0 H33 4PH A 34 17.238 -5.639 1.067 1.00 1.19 H new HETATM 0 H 4PH A 34 13.760 1.907 -1.139 1.00 0.53 H new HETATM 545 N NH2 A 35 17.421 0.017 -2.431 1.00 1.30 N TER 548 NH2 A 35