USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=7 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= 0.0592 USER MOD Single : A 4 LYS NZ :NH3+ -165:sc= -0.0964 (180deg=-0.409) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0557) USER MOD Single : A 11 ASN : amide:sc= -0.815 K(o=-0.82,f=-11!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0388 USER MOD Single : A 16 LYS NZ :NH3+ 169:sc= -0.0242 (180deg=-0.19) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.453 X(o=-0.45,f=-0.13) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0.00578 X(o=0.0058,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= -0.0103 (180deg=-0.223) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 13.144 -6.120 4.414 1.00 1.48 C HETATM 2 O ACE A 0 12.571 -6.371 5.475 1.00 1.69 O HETATM 3 CH3 ACE A 0 13.952 -4.863 4.248 1.00 1.47 C HETATM 0 H1 ACE A 0 14.985 -5.122 4.016 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.536 -4.268 3.435 1.00 1.47 H new HETATM 0 H3 ACE A 0 13.922 -4.286 5.173 1.00 1.47 H new ATOM 7 N PRO A 1 13.081 -6.947 3.363 1.00 1.47 N ATOM 8 CA PRO A 1 12.427 -6.583 2.103 1.00 1.26 C ATOM 9 C PRO A 1 10.975 -6.169 2.318 1.00 1.14 C ATOM 10 O PRO A 1 10.171 -6.955 2.825 1.00 1.30 O ATOM 11 CB PRO A 1 12.493 -7.875 1.280 1.00 1.51 C ATOM 12 CG PRO A 1 13.612 -8.660 1.869 1.00 1.89 C ATOM 13 CD PRO A 1 13.653 -8.299 3.328 1.00 1.79 C ATOM 0 HA PRO A 1 12.908 -5.732 1.621 1.00 1.26 H new ATOM 0 HB2 PRO A 1 11.554 -8.426 1.337 1.00 1.51 H new ATOM 0 HB3 PRO A 1 12.674 -7.661 0.227 1.00 1.51 H new ATOM 0 HG2 PRO A 1 13.449 -9.730 1.737 1.00 1.89 H new ATOM 0 HG3 PRO A 1 14.556 -8.418 1.381 1.00 1.89 H new ATOM 0 HD2 PRO A 1 13.071 -8.997 3.931 1.00 1.79 H new ATOM 0 HD3 PRO A 1 14.671 -8.314 3.717 1.00 1.79 H new ATOM 21 N PRO A 2 10.618 -4.930 1.944 1.00 0.93 N ATOM 22 CA PRO A 2 9.257 -4.427 2.114 1.00 0.86 C ATOM 23 C PRO A 2 8.283 -5.085 1.141 1.00 0.85 C ATOM 24 O PRO A 2 8.334 -4.846 -0.066 1.00 0.90 O ATOM 25 CB PRO A 2 9.387 -2.927 1.828 1.00 0.75 C ATOM 26 CG PRO A 2 10.588 -2.795 0.961 1.00 0.85 C ATOM 27 CD PRO A 2 11.512 -3.928 1.327 1.00 0.86 C ATOM 0 HA PRO A 2 8.858 -4.641 3.106 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.497 -2.543 1.329 1.00 0.75 H new ATOM 0 HB3 PRO A 2 9.504 -2.359 2.751 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.312 -2.845 -0.092 1.00 0.85 H new ATOM 0 HG3 PRO A 2 11.075 -1.832 1.118 1.00 0.85 H new ATOM 0 HD2 PRO A 2 12.018 -4.330 0.449 1.00 0.86 H new ATOM 0 HD3 PRO A 2 12.287 -3.603 2.021 1.00 0.86 H new ATOM 35 N THR A 3 7.417 -5.931 1.668 1.00 0.97 N ATOM 36 CA THR A 3 6.439 -6.625 0.854 1.00 1.05 C ATOM 37 C THR A 3 5.211 -5.755 0.625 1.00 0.79 C ATOM 38 O THR A 3 4.778 -5.025 1.521 1.00 0.75 O ATOM 39 CB THR A 3 6.020 -7.953 1.509 1.00 1.39 C ATOM 40 OG1 THR A 3 5.856 -7.767 2.923 1.00 1.47 O ATOM 41 CG2 THR A 3 7.052 -9.041 1.246 1.00 1.71 C ATOM 0 H THR A 3 7.372 -6.154 2.662 1.00 0.97 H new ATOM 0 HA THR A 3 6.904 -6.840 -0.108 1.00 1.05 H new ATOM 0 HB THR A 3 5.073 -8.268 1.071 1.00 1.39 H new ATOM 0 HG1 THR A 3 5.588 -8.614 3.335 1.00 1.47 H new ATOM 0 HG21 THR A 3 6.731 -9.969 1.720 1.00 1.71 H new ATOM 0 HG22 THR A 3 7.150 -9.197 0.172 1.00 1.71 H new ATOM 0 HG23 THR A 3 8.014 -8.737 1.658 1.00 1.71 H new ATOM 49 N LYS A 4 4.662 -5.831 -0.575 1.00 0.76 N ATOM 50 CA LYS A 4 3.505 -5.025 -0.941 1.00 0.63 C ATOM 51 C LYS A 4 2.273 -5.463 -0.151 1.00 0.57 C ATOM 52 O LYS A 4 2.113 -6.647 0.165 1.00 0.69 O ATOM 53 CB LYS A 4 3.231 -5.130 -2.449 1.00 0.83 C ATOM 54 CG LYS A 4 2.707 -6.485 -2.875 1.00 1.02 C ATOM 55 CD LYS A 4 2.660 -6.631 -4.385 1.00 1.29 C ATOM 56 CE LYS A 4 2.168 -8.011 -4.789 1.00 1.72 C ATOM 57 NZ LYS A 4 2.990 -9.094 -4.180 1.00 1.84 N ATOM 0 H LYS A 4 4.999 -6.445 -1.317 1.00 0.76 H new ATOM 0 HA LYS A 4 3.723 -3.985 -0.697 1.00 0.63 H new ATOM 0 HB2 LYS A 4 2.509 -4.364 -2.733 1.00 0.83 H new ATOM 0 HB3 LYS A 4 4.151 -4.918 -2.993 1.00 0.83 H new ATOM 0 HG2 LYS A 4 3.341 -7.266 -2.455 1.00 1.02 H new ATOM 0 HG3 LYS A 4 1.707 -6.631 -2.466 1.00 1.02 H new ATOM 0 HD2 LYS A 4 2.003 -5.870 -4.806 1.00 1.29 H new ATOM 0 HD3 LYS A 4 3.653 -6.460 -4.801 1.00 1.29 H new ATOM 0 HE2 LYS A 4 1.128 -8.129 -4.484 1.00 1.72 H new ATOM 0 HE3 LYS A 4 2.194 -8.102 -5.875 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 2.796 -9.993 -4.666 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 3.999 -8.860 -4.276 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 2.750 -9.187 -3.172 1.00 1.84 H new ATOM 71 N PRO A 5 1.413 -4.505 0.215 1.00 0.52 N ATOM 72 CA PRO A 5 0.146 -4.794 0.896 1.00 0.58 C ATOM 73 C PRO A 5 -0.803 -5.625 0.032 1.00 0.52 C ATOM 74 O PRO A 5 -0.649 -5.695 -1.192 1.00 0.52 O ATOM 75 CB PRO A 5 -0.443 -3.406 1.168 1.00 0.70 C ATOM 76 CG PRO A 5 0.263 -2.477 0.240 1.00 0.71 C ATOM 77 CD PRO A 5 1.624 -3.059 0.021 1.00 0.62 C ATOM 0 HA PRO A 5 0.296 -5.387 1.798 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -1.518 -3.395 0.989 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.290 -3.113 2.207 1.00 0.70 H new ATOM 0 HG2 PRO A 5 -0.277 -2.384 -0.702 1.00 0.71 H new ATOM 0 HG3 PRO A 5 0.332 -1.477 0.668 1.00 0.71 H new ATOM 0 HD2 PRO A 5 1.999 -2.838 -0.978 1.00 0.62 H new ATOM 0 HD3 PRO A 5 2.350 -2.660 0.729 1.00 0.62 H new ATOM 85 N THR A 6 -1.774 -6.259 0.672 1.00 0.61 N ATOM 86 CA THR A 6 -2.716 -7.118 -0.027 1.00 0.65 C ATOM 87 C THR A 6 -3.833 -6.294 -0.675 1.00 0.49 C ATOM 88 O THR A 6 -4.305 -5.306 -0.107 1.00 0.44 O ATOM 89 CB THR A 6 -3.315 -8.183 0.924 1.00 0.88 C ATOM 90 OG1 THR A 6 -4.087 -9.139 0.185 1.00 1.00 O ATOM 91 CG2 THR A 6 -4.185 -7.543 1.995 1.00 0.96 C ATOM 0 H THR A 6 -1.930 -6.194 1.678 1.00 0.61 H new ATOM 0 HA THR A 6 -2.167 -7.635 -0.814 1.00 0.65 H new ATOM 0 HB THR A 6 -2.484 -8.691 1.413 1.00 0.88 H new ATOM 0 HG1 THR A 6 -4.457 -9.806 0.800 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.590 -8.318 2.646 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.585 -6.850 2.585 1.00 0.96 H new ATOM 0 HG23 THR A 6 -5.004 -7.001 1.522 1.00 0.96 H new ATOM 99 N LYS A 7 -4.227 -6.699 -1.877 1.00 0.49 N ATOM 100 CA LYS A 7 -5.259 -5.997 -2.636 1.00 0.41 C ATOM 101 C LYS A 7 -6.628 -6.171 -1.988 1.00 0.34 C ATOM 102 O LYS A 7 -7.109 -7.294 -1.834 1.00 0.44 O ATOM 103 CB LYS A 7 -5.308 -6.513 -4.080 1.00 0.55 C ATOM 104 CG LYS A 7 -4.003 -6.360 -4.853 1.00 0.75 C ATOM 105 CD LYS A 7 -3.600 -4.901 -5.044 1.00 0.94 C ATOM 106 CE LYS A 7 -4.643 -4.104 -5.817 1.00 1.39 C ATOM 107 NZ LYS A 7 -4.831 -4.618 -7.200 1.00 1.88 N ATOM 0 H LYS A 7 -3.844 -7.517 -2.351 1.00 0.49 H new ATOM 0 HA LYS A 7 -5.005 -4.937 -2.640 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.585 -7.567 -4.066 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -6.096 -5.983 -4.615 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.208 -6.886 -4.324 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.105 -6.835 -5.829 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -3.444 -4.440 -4.069 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -2.648 -4.857 -5.573 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -5.594 -4.141 -5.285 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -4.341 -3.057 -5.858 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -5.459 -3.977 -7.726 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -3.909 -4.671 -7.679 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -5.257 -5.566 -7.163 1.00 1.88 H new ATOM 121 N PRO A 8 -7.268 -5.057 -1.594 1.00 0.32 N ATOM 122 CA PRO A 8 -8.613 -5.080 -1.010 1.00 0.36 C ATOM 123 C PRO A 8 -9.644 -5.687 -1.956 1.00 0.31 C ATOM 124 O PRO A 8 -9.685 -5.354 -3.144 1.00 0.35 O ATOM 125 CB PRO A 8 -8.925 -3.598 -0.764 1.00 0.51 C ATOM 126 CG PRO A 8 -7.607 -2.915 -0.730 1.00 0.57 C ATOM 127 CD PRO A 8 -6.724 -3.689 -1.669 1.00 0.44 C ATOM 0 HA PRO A 8 -8.653 -5.693 -0.109 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.556 -3.193 -1.555 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.462 -3.461 0.174 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.697 -1.875 -1.044 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.195 -2.909 0.279 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -6.770 -3.293 -2.683 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.679 -3.654 -1.360 1.00 0.44 H new ATOM 135 N GLY A 9 -10.471 -6.579 -1.431 1.00 0.32 N ATOM 136 CA GLY A 9 -11.490 -7.208 -2.244 1.00 0.36 C ATOM 137 C GLY A 9 -12.846 -6.567 -2.052 1.00 0.34 C ATOM 138 O GLY A 9 -13.336 -5.865 -2.936 1.00 0.36 O ATOM 0 H GLY A 9 -10.454 -6.878 -0.456 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.205 -7.145 -3.294 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.551 -8.267 -1.993 1.00 0.36 H new ATOM 142 N ASP A 10 -13.444 -6.794 -0.892 1.00 0.45 N ATOM 143 CA ASP A 10 -14.727 -6.185 -0.558 1.00 0.55 C ATOM 144 C ASP A 10 -14.519 -4.990 0.356 1.00 0.51 C ATOM 145 O ASP A 10 -15.404 -4.152 0.523 1.00 0.57 O ATOM 146 CB ASP A 10 -15.662 -7.197 0.100 1.00 0.77 C ATOM 147 CG ASP A 10 -16.109 -8.276 -0.863 1.00 1.58 C ATOM 148 OD1 ASP A 10 -16.898 -7.967 -1.780 1.00 2.10 O ATOM 149 OD2 ASP A 10 -15.681 -9.438 -0.701 1.00 2.27 O ATOM 0 H ASP A 10 -13.062 -7.397 -0.163 1.00 0.45 H new ATOM 0 HA ASP A 10 -15.192 -5.847 -1.484 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -15.156 -7.657 0.949 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -16.537 -6.679 0.493 1.00 0.77 H new ATOM 154 N ASN A 11 -13.335 -4.917 0.945 1.00 0.46 N ATOM 155 CA ASN A 11 -12.942 -3.763 1.746 1.00 0.48 C ATOM 156 C ASN A 11 -12.416 -2.653 0.840 1.00 0.35 C ATOM 157 O ASN A 11 -11.881 -1.651 1.307 1.00 0.41 O ATOM 158 CB ASN A 11 -11.890 -4.142 2.806 1.00 0.61 C ATOM 159 CG ASN A 11 -10.613 -4.722 2.217 1.00 0.59 C ATOM 160 OD1 ASN A 11 -10.637 -5.390 1.188 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.485 -4.477 2.872 1.00 0.94 N ATOM 0 H ASN A 11 -12.625 -5.647 0.884 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.824 -3.402 2.275 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.641 -3.257 3.391 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -12.325 -4.867 3.494 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.601 -4.848 2.523 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -9.502 -3.918 3.725 1.00 0.94 H new ATOM 168 N ALA A 12 -12.589 -2.847 -0.465 1.00 0.24 N ATOM 169 CA ALA A 12 -12.118 -1.906 -1.472 1.00 0.22 C ATOM 170 C ALA A 12 -13.093 -0.746 -1.665 1.00 0.26 C ATOM 171 O ALA A 12 -13.125 -0.121 -2.727 1.00 0.34 O ATOM 172 CB ALA A 12 -11.896 -2.631 -2.790 1.00 0.27 C ATOM 0 H ALA A 12 -13.061 -3.664 -0.853 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.175 -1.486 -1.123 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -11.544 -1.923 -3.540 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.151 -3.415 -2.653 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -12.834 -3.076 -3.123 1.00 0.27 H new ATOM 178 N THR A 13 -13.884 -0.464 -0.641 1.00 0.29 N ATOM 179 CA THR A 13 -14.799 0.666 -0.665 1.00 0.36 C ATOM 180 C THR A 13 -14.029 1.970 -0.863 1.00 0.31 C ATOM 181 O THR A 13 -12.993 2.171 -0.235 1.00 0.27 O ATOM 182 CB THR A 13 -15.621 0.726 0.632 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.812 0.308 1.743 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.852 -0.157 0.539 1.00 0.56 C ATOM 0 H THR A 13 -13.910 -1.007 0.222 1.00 0.29 H new ATOM 0 HA THR A 13 -15.484 0.533 -1.502 1.00 0.36 H new ATOM 0 HB THR A 13 -15.945 1.756 0.781 1.00 0.44 H new ATOM 0 HG1 THR A 13 -15.341 0.350 2.567 1.00 0.45 H new ATOM 0 HG21 THR A 13 -17.415 -0.095 1.470 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.479 0.179 -0.287 1.00 0.56 H new ATOM 0 HG23 THR A 13 -16.547 -1.189 0.367 1.00 0.56 H new ATOM 192 N PRO A 14 -14.526 2.852 -1.755 1.00 0.37 N ATOM 193 CA PRO A 14 -13.850 4.100 -2.149 1.00 0.36 C ATOM 194 C PRO A 14 -13.115 4.812 -1.010 1.00 0.32 C ATOM 195 O PRO A 14 -11.976 5.253 -1.180 1.00 0.39 O ATOM 196 CB PRO A 14 -15.008 4.957 -2.652 1.00 0.45 C ATOM 197 CG PRO A 14 -15.984 3.990 -3.227 1.00 0.53 C ATOM 198 CD PRO A 14 -15.808 2.689 -2.472 1.00 0.49 C ATOM 0 HA PRO A 14 -13.062 3.908 -2.877 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.454 5.532 -1.841 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -14.672 5.672 -3.403 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.003 4.362 -3.124 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -15.804 3.846 -4.292 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.632 2.517 -1.779 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -15.778 1.836 -3.150 1.00 0.49 H new ATOM 206 N GLU A 15 -13.756 4.910 0.149 1.00 0.35 N ATOM 207 CA GLU A 15 -13.166 5.606 1.289 1.00 0.42 C ATOM 208 C GLU A 15 -11.928 4.875 1.808 1.00 0.34 C ATOM 209 O GLU A 15 -10.881 5.484 2.029 1.00 0.39 O ATOM 210 CB GLU A 15 -14.187 5.757 2.415 1.00 0.61 C ATOM 211 CG GLU A 15 -15.379 6.620 2.052 1.00 0.79 C ATOM 212 CD GLU A 15 -16.325 6.810 3.218 1.00 1.16 C ATOM 213 OE1 GLU A 15 -17.087 5.869 3.534 1.00 1.22 O ATOM 214 OE2 GLU A 15 -16.307 7.896 3.829 1.00 1.60 O ATOM 0 H GLU A 15 -14.681 4.518 0.325 1.00 0.35 H new ATOM 0 HA GLU A 15 -12.863 6.595 0.947 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.542 4.768 2.705 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.692 6.186 3.286 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -15.029 7.593 1.708 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -15.917 6.163 1.221 1.00 0.79 H new ATOM 221 N LYS A 16 -12.045 3.568 1.985 1.00 0.29 N ATOM 222 CA LYS A 16 -10.954 2.774 2.529 1.00 0.28 C ATOM 223 C LYS A 16 -9.913 2.481 1.453 1.00 0.22 C ATOM 224 O LYS A 16 -8.732 2.298 1.746 1.00 0.26 O ATOM 225 CB LYS A 16 -11.486 1.471 3.135 1.00 0.38 C ATOM 226 CG LYS A 16 -10.392 0.582 3.692 1.00 0.52 C ATOM 227 CD LYS A 16 -10.948 -0.596 4.470 1.00 1.03 C ATOM 228 CE LYS A 16 -9.834 -1.528 4.922 1.00 1.36 C ATOM 229 NZ LYS A 16 -8.818 -0.831 5.758 1.00 1.90 N ATOM 0 H LYS A 16 -12.885 3.034 1.760 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.474 3.349 3.321 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -12.192 1.709 3.931 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -12.039 0.922 2.372 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -9.773 0.214 2.873 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.744 1.170 4.342 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -11.499 -0.235 5.338 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -11.656 -1.145 3.849 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -10.263 -2.355 5.489 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -9.347 -1.960 4.047 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -8.187 -1.533 6.194 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -8.260 -0.187 5.162 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -9.296 -0.286 6.503 1.00 1.90 H new ATOM 243 N LEU A 17 -10.358 2.456 0.205 1.00 0.19 N ATOM 244 CA LEU A 17 -9.465 2.250 -0.924 1.00 0.21 C ATOM 245 C LEU A 17 -8.502 3.425 -1.041 1.00 0.21 C ATOM 246 O LEU A 17 -7.341 3.263 -1.421 1.00 0.26 O ATOM 247 CB LEU A 17 -10.272 2.091 -2.212 1.00 0.26 C ATOM 248 CG LEU A 17 -9.466 1.729 -3.456 1.00 0.32 C ATOM 249 CD1 LEU A 17 -8.722 0.422 -3.244 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.387 1.625 -4.655 1.00 0.41 C ATOM 0 H LEU A 17 -11.338 2.577 -0.051 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.890 1.338 -0.763 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.027 1.321 -2.054 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -10.803 3.023 -2.404 1.00 0.26 H new ATOM 0 HG LEU A 17 -8.733 2.514 -3.642 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.152 0.178 -4.141 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.042 0.523 -2.398 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.437 -0.375 -3.041 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -9.805 1.366 -5.540 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.134 0.853 -4.474 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -10.885 2.581 -4.815 1.00 0.41 H new ATOM 262 N ALA A 18 -8.994 4.604 -0.688 1.00 0.21 N ATOM 263 CA ALA A 18 -8.178 5.804 -0.662 1.00 0.26 C ATOM 264 C ALA A 18 -7.143 5.710 0.452 1.00 0.26 C ATOM 265 O ALA A 18 -5.970 6.025 0.256 1.00 0.31 O ATOM 266 CB ALA A 18 -9.060 7.023 -0.479 1.00 0.32 C ATOM 0 H ALA A 18 -9.965 4.753 -0.413 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.649 5.900 -1.610 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.441 7.920 -0.460 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -9.768 7.087 -1.305 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.606 6.939 0.461 1.00 0.32 H new ATOM 272 N LYS A 19 -7.595 5.261 1.620 1.00 0.26 N ATOM 273 CA LYS A 19 -6.708 4.991 2.747 1.00 0.32 C ATOM 274 C LYS A 19 -5.654 3.960 2.350 1.00 0.29 C ATOM 275 O LYS A 19 -4.495 4.043 2.756 1.00 0.34 O ATOM 276 CB LYS A 19 -7.525 4.485 3.943 1.00 0.40 C ATOM 277 CG LYS A 19 -6.687 4.015 5.122 1.00 0.58 C ATOM 278 CD LYS A 19 -5.921 5.154 5.775 1.00 1.26 C ATOM 279 CE LYS A 19 -5.129 4.660 6.976 1.00 1.57 C ATOM 280 NZ LYS A 19 -4.415 5.762 7.672 1.00 2.18 N ATOM 0 H LYS A 19 -8.580 5.075 1.811 1.00 0.26 H new ATOM 0 HA LYS A 19 -6.202 5.913 3.031 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -8.187 5.283 4.279 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -8.159 3.662 3.612 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -7.335 3.545 5.861 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.984 3.253 4.785 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -5.244 5.605 5.049 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -6.617 5.932 6.089 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -5.804 4.168 7.676 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -4.407 3.911 6.650 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -3.890 5.378 8.483 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -3.751 6.216 7.013 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -5.104 6.465 8.008 1.00 2.18 H new HETATM 294 CA 4PH A 20 -5.169 1.969 1.042 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.966 0.902 0.283 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.119 -0.174 -0.327 1.00 0.29 C HETATM 297 CD2 4PH A 20 -4.979 -0.267 -1.701 1.00 1.22 C HETATM 298 CD1 4PH A 20 -4.467 -1.094 0.471 1.00 1.23 C HETATM 299 CE2 4PH A 20 -4.200 -1.256 -2.267 1.00 1.24 C HETATM 300 CE1 4PH A 20 -3.688 -2.084 -0.085 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.554 -2.161 -1.455 1.00 0.38 C HETATM 302 C 4PH A 20 -4.101 2.595 0.146 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.737 -3.133 -2.014 1.00 0.43 C HETATM 304 O 4PH A 20 -2.915 2.307 0.292 1.00 0.28 O HETATM 305 N 4PH A 20 -6.070 2.991 1.549 1.00 0.24 N HETATM 0 H33B 4PH A 20 -3.323 -3.756 -2.689 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -1.930 -2.655 -2.570 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -4.097 -1.320 -3.350 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -3.179 -2.804 0.556 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -5.490 0.450 -2.344 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -4.570 -1.036 1.554 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.681 0.444 0.966 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.543 1.386 -0.505 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.664 1.492 1.882 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.315 -3.753 -1.223 1.00 0.43 H new HETATM 0 H 4PH A 20 -7.072 2.920 1.373 1.00 0.24 H new ATOM 317 N GLN A 21 -4.525 3.470 -0.765 1.00 0.26 N ATOM 318 CA GLN A 21 -3.597 4.166 -1.657 1.00 0.30 C ATOM 319 C GLN A 21 -2.567 4.973 -0.869 1.00 0.31 C ATOM 320 O GLN A 21 -1.424 5.123 -1.299 1.00 0.34 O ATOM 321 CB GLN A 21 -4.355 5.086 -2.614 1.00 0.35 C ATOM 322 CG GLN A 21 -5.190 4.340 -3.641 1.00 0.40 C ATOM 323 CD GLN A 21 -4.341 3.512 -4.588 1.00 0.49 C ATOM 324 OE1 GLN A 21 -3.913 3.994 -5.636 1.00 0.63 O ATOM 325 NE2 GLN A 21 -4.090 2.263 -4.232 1.00 0.55 N ATOM 0 H GLN A 21 -5.505 3.714 -0.905 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.069 3.408 -2.236 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -5.006 5.741 -2.035 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -3.640 5.724 -3.133 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -5.896 3.688 -3.127 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -5.778 5.056 -4.216 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.462 1.898 -3.355 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -3.524 1.665 -4.834 1.00 0.55 H new ATOM 334 N ALA A 22 -2.977 5.477 0.288 1.00 0.33 N ATOM 335 CA ALA A 22 -2.093 6.247 1.150 1.00 0.38 C ATOM 336 C ALA A 22 -0.934 5.390 1.653 1.00 0.36 C ATOM 337 O ALA A 22 0.186 5.875 1.816 1.00 0.39 O ATOM 338 CB ALA A 22 -2.876 6.823 2.314 1.00 0.47 C ATOM 0 H ALA A 22 -3.923 5.364 0.652 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.672 7.067 0.568 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.207 7.398 2.954 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.664 7.474 1.936 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.321 6.012 2.890 1.00 0.47 H new ATOM 344 N ASP A 23 -1.207 4.115 1.899 1.00 0.35 N ATOM 345 CA ASP A 23 -0.164 3.183 2.324 1.00 0.39 C ATOM 346 C ASP A 23 0.715 2.802 1.142 1.00 0.33 C ATOM 347 O ASP A 23 1.926 2.638 1.281 1.00 0.37 O ATOM 348 CB ASP A 23 -0.761 1.919 2.946 1.00 0.47 C ATOM 349 CG ASP A 23 0.292 1.061 3.625 1.00 0.52 C ATOM 350 OD1 ASP A 23 0.809 1.478 4.685 1.00 0.66 O ATOM 351 OD2 ASP A 23 0.599 -0.038 3.114 1.00 0.59 O ATOM 0 H ASP A 23 -2.136 3.702 1.813 1.00 0.35 H new ATOM 0 HA ASP A 23 0.438 3.686 3.081 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -1.523 2.199 3.673 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.259 1.335 2.172 1.00 0.47 H new ATOM 356 N LEU A 24 0.097 2.677 -0.028 1.00 0.29 N ATOM 357 CA LEU A 24 0.828 2.367 -1.253 1.00 0.29 C ATOM 358 C LEU A 24 1.837 3.454 -1.575 1.00 0.27 C ATOM 359 O LEU A 24 2.917 3.176 -2.090 1.00 0.28 O ATOM 360 CB LEU A 24 -0.121 2.170 -2.441 1.00 0.34 C ATOM 361 CG LEU A 24 -0.690 0.758 -2.610 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.390 -0.205 -3.083 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.293 0.265 -1.310 1.00 0.80 C ATOM 0 H LEU A 24 -0.909 2.786 -0.154 1.00 0.29 H new ATOM 0 HA LEU A 24 1.360 1.431 -1.080 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.953 2.867 -2.337 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.409 2.440 -3.354 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.475 0.799 -3.365 1.00 0.43 H new ATOM 0 HD11 LEU A 24 -0.036 -1.202 -3.196 1.00 0.84 H new ATOM 0 HD12 LEU A 24 0.784 0.133 -4.042 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.196 -0.236 -2.350 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.691 -0.740 -1.452 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.525 0.245 -0.537 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -2.097 0.935 -1.005 1.00 0.80 H new ATOM 375 N ALA A 25 1.482 4.694 -1.270 1.00 0.30 N ATOM 376 CA ALA A 25 2.398 5.809 -1.451 1.00 0.35 C ATOM 377 C ALA A 25 3.635 5.626 -0.580 1.00 0.34 C ATOM 378 O ALA A 25 4.758 5.904 -1.008 1.00 0.39 O ATOM 379 CB ALA A 25 1.701 7.118 -1.126 1.00 0.42 C ATOM 0 H ALA A 25 0.568 4.952 -0.897 1.00 0.30 H new ATOM 0 HA ALA A 25 2.716 5.837 -2.493 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.397 7.945 -1.265 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.845 7.249 -1.788 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.360 7.101 -0.091 1.00 0.42 H new ATOM 385 N LYS A 26 3.422 5.126 0.631 1.00 0.34 N ATOM 386 CA LYS A 26 4.513 4.869 1.556 1.00 0.38 C ATOM 387 C LYS A 26 5.328 3.663 1.104 1.00 0.30 C ATOM 388 O LYS A 26 6.559 3.681 1.152 1.00 0.32 O ATOM 389 CB LYS A 26 3.975 4.645 2.971 1.00 0.48 C ATOM 390 CG LYS A 26 3.329 5.877 3.582 1.00 0.64 C ATOM 391 CD LYS A 26 4.321 7.021 3.702 1.00 1.38 C ATOM 392 CE LYS A 26 3.699 8.228 4.377 1.00 1.84 C ATOM 393 NZ LYS A 26 4.668 9.345 4.502 1.00 2.44 N ATOM 0 H LYS A 26 2.499 4.890 0.994 1.00 0.34 H new ATOM 0 HA LYS A 26 5.165 5.743 1.566 1.00 0.38 H new ATOM 0 HB2 LYS A 26 3.245 3.836 2.948 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.793 4.318 3.613 1.00 0.48 H new ATOM 0 HG2 LYS A 26 2.484 6.189 2.968 1.00 0.64 H new ATOM 0 HG3 LYS A 26 2.933 5.631 4.568 1.00 0.64 H new ATOM 0 HD2 LYS A 26 5.190 6.692 4.272 1.00 1.38 H new ATOM 0 HD3 LYS A 26 4.677 7.301 2.710 1.00 1.38 H new ATOM 0 HE2 LYS A 26 2.833 8.560 3.804 1.00 1.84 H new ATOM 0 HE3 LYS A 26 3.338 7.946 5.366 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 4.208 10.153 4.968 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 5.483 9.036 5.070 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 4.993 9.630 3.556 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.293 1.422 0.155 1.00 0.24 C HETATM 408 CB 4PH A 27 4.260 0.343 -0.211 1.00 0.29 C HETATM 409 CG 4PH A 27 4.809 -0.754 -1.085 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.308 -0.948 -2.361 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.833 -1.579 -0.643 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.814 -1.938 -3.180 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.347 -2.568 -1.462 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.837 -2.741 -2.728 1.00 0.44 C HETATM 415 C 4PH A 27 6.162 1.755 -1.051 1.00 0.18 C HETATM 416 C33 4PH A 27 6.376 -3.709 -3.565 1.00 0.52 C HETATM 417 O 4PH A 27 7.333 1.396 -1.095 1.00 0.20 O HETATM 418 N 4PH A 27 4.635 2.620 0.661 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.596 -4.412 -3.857 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.787 -3.233 -4.455 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.405 -2.083 -4.180 1.00 0.40 H new HETATM 0 HE1 4PH A 27 7.154 -3.208 -1.105 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.502 -0.310 -2.724 1.00 0.33 H new HETATM 0 HD1 4PH A 27 6.237 -1.446 0.361 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.869 -0.098 0.706 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.421 0.815 -0.721 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.933 1.029 0.945 1.00 0.24 H new HETATM 0 H33 4PH A 27 7.169 -4.243 -3.041 1.00 0.52 H new HETATM 0 H 4PH A 27 3.618 2.653 0.730 1.00 0.25 H new ATOM 430 N GLN A 28 5.592 2.465 -2.016 1.00 0.18 N ATOM 431 CA GLN A 28 6.312 2.794 -3.240 1.00 0.23 C ATOM 432 C GLN A 28 7.486 3.727 -2.954 1.00 0.23 C ATOM 433 O GLN A 28 8.530 3.633 -3.601 1.00 0.31 O ATOM 434 CB GLN A 28 5.365 3.413 -4.272 1.00 0.32 C ATOM 435 CG GLN A 28 4.289 2.446 -4.760 1.00 0.39 C ATOM 436 CD GLN A 28 3.324 3.081 -5.738 1.00 1.11 C ATOM 437 OE1 GLN A 28 3.533 3.035 -6.950 1.00 1.85 O ATOM 438 NE2 GLN A 28 2.264 3.680 -5.220 1.00 1.75 N ATOM 0 H GLN A 28 4.638 2.823 -1.976 1.00 0.18 H new ATOM 0 HA GLN A 28 6.714 1.869 -3.654 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.885 4.289 -3.835 1.00 0.32 H new ATOM 0 HB3 GLN A 28 5.946 3.760 -5.126 1.00 0.32 H new ATOM 0 HG2 GLN A 28 4.767 1.589 -5.234 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.732 2.067 -3.903 1.00 0.39 H new ATOM 0 HE21 GLN A 28 2.130 3.694 -4.209 1.00 1.75 H new ATOM 0 HE22 GLN A 28 1.581 4.127 -5.832 1.00 1.75 H new ATOM 447 N LYS A 29 7.321 4.603 -1.966 1.00 0.23 N ATOM 448 CA LYS A 29 8.381 5.531 -1.577 1.00 0.30 C ATOM 449 C LYS A 29 9.544 4.772 -0.944 1.00 0.25 C ATOM 450 O LYS A 29 10.703 4.963 -1.315 1.00 0.31 O ATOM 451 CB LYS A 29 7.842 6.581 -0.594 1.00 0.43 C ATOM 452 CG LYS A 29 8.848 7.666 -0.229 1.00 0.56 C ATOM 453 CD LYS A 29 9.174 8.568 -1.413 1.00 1.39 C ATOM 454 CE LYS A 29 7.973 9.407 -1.837 1.00 1.98 C ATOM 455 NZ LYS A 29 7.538 10.341 -0.765 1.00 2.62 N ATOM 0 H LYS A 29 6.464 4.690 -1.420 1.00 0.23 H new ATOM 0 HA LYS A 29 8.738 6.040 -2.472 1.00 0.30 H new ATOM 0 HB2 LYS A 29 6.959 7.050 -1.028 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.520 6.078 0.318 1.00 0.43 H new ATOM 0 HG2 LYS A 29 8.450 8.269 0.587 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.764 7.202 0.136 1.00 0.56 H new ATOM 0 HD2 LYS A 29 10.002 9.226 -1.151 1.00 1.39 H new ATOM 0 HD3 LYS A 29 9.506 7.958 -2.253 1.00 1.39 H new ATOM 0 HE2 LYS A 29 8.226 9.975 -2.732 1.00 1.98 H new ATOM 0 HE3 LYS A 29 7.146 8.748 -2.101 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 6.901 11.058 -1.167 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 7.038 9.810 -0.023 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 8.371 10.810 -0.354 1.00 2.62 H new ATOM 469 N ASP A 30 9.223 3.895 -0.001 1.00 0.23 N ATOM 470 CA ASP A 30 10.242 3.111 0.694 1.00 0.30 C ATOM 471 C ASP A 30 10.864 2.085 -0.248 1.00 0.30 C ATOM 472 O ASP A 30 12.062 1.816 -0.179 1.00 0.38 O ATOM 473 CB ASP A 30 9.648 2.416 1.926 1.00 0.41 C ATOM 474 CG ASP A 30 10.664 1.572 2.673 1.00 0.55 C ATOM 475 OD1 ASP A 30 11.595 2.146 3.279 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.516 0.332 2.686 1.00 0.67 O ATOM 0 H ASP A 30 8.267 3.707 0.301 1.00 0.23 H new ATOM 0 HA ASP A 30 11.024 3.792 1.029 1.00 0.30 H new ATOM 0 HB2 ASP A 30 9.241 3.169 2.601 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.816 1.784 1.615 1.00 0.41 H new ATOM 481 N LEU A 31 10.049 1.533 -1.140 1.00 0.26 N ATOM 482 CA LEU A 31 10.526 0.593 -2.148 1.00 0.35 C ATOM 483 C LEU A 31 11.536 1.291 -3.055 1.00 0.38 C ATOM 484 O LEU A 31 12.565 0.720 -3.421 1.00 0.47 O ATOM 485 CB LEU A 31 9.337 0.059 -2.971 1.00 0.38 C ATOM 486 CG LEU A 31 9.525 -1.298 -3.667 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.534 -1.212 -4.798 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.941 -2.356 -2.663 1.00 1.09 C ATOM 0 H LEU A 31 9.048 1.722 -1.185 1.00 0.26 H new ATOM 0 HA LEU A 31 11.014 -0.251 -1.660 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.474 -0.016 -2.310 1.00 0.38 H new ATOM 0 HB3 LEU A 31 9.092 0.799 -3.732 1.00 0.38 H new ATOM 0 HG LEU A 31 8.566 -1.582 -4.101 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.640 -2.191 -5.266 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.189 -0.491 -5.539 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.498 -0.893 -4.402 1.00 0.71 H new ATOM 0 HD21 LEU A 31 10.070 -3.311 -3.173 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.882 -2.064 -2.196 1.00 1.09 H new ATOM 0 HD23 LEU A 31 9.171 -2.454 -1.898 1.00 1.09 H new ATOM 500 N ALA A 32 11.239 2.538 -3.398 1.00 0.38 N ATOM 501 CA ALA A 32 12.125 3.341 -4.226 1.00 0.47 C ATOM 502 C ALA A 32 13.473 3.533 -3.547 1.00 0.48 C ATOM 503 O ALA A 32 14.518 3.469 -4.191 1.00 0.59 O ATOM 504 CB ALA A 32 11.485 4.684 -4.529 1.00 0.54 C ATOM 0 H ALA A 32 10.385 3.016 -3.112 1.00 0.38 H new ATOM 0 HA ALA A 32 12.292 2.813 -5.165 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.158 5.276 -5.149 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.546 4.528 -5.059 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.292 5.214 -3.596 1.00 0.54 H new ATOM 510 N ASP A 33 13.440 3.760 -2.242 1.00 0.44 N ATOM 511 CA ASP A 33 14.662 3.939 -1.463 1.00 0.54 C ATOM 512 C ASP A 33 15.406 2.616 -1.292 1.00 0.58 C ATOM 513 O ASP A 33 16.634 2.567 -1.383 1.00 0.72 O ATOM 514 CB ASP A 33 14.343 4.543 -0.092 1.00 0.61 C ATOM 515 CG ASP A 33 15.579 4.701 0.774 1.00 0.77 C ATOM 516 OD1 ASP A 33 16.339 5.667 0.559 1.00 0.92 O ATOM 517 OD2 ASP A 33 15.791 3.868 1.680 1.00 0.82 O ATOM 0 H ASP A 33 12.580 3.825 -1.697 1.00 0.44 H new ATOM 0 HA ASP A 33 15.307 4.626 -2.010 1.00 0.54 H new ATOM 0 HB2 ASP A 33 13.871 5.516 -0.228 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.621 3.908 0.422 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.221 0.223 -0.858 1.00 0.64 C HETATM 523 CB 4PH A 34 14.115 -0.770 -0.486 1.00 0.63 C HETATM 524 CG 4PH A 34 14.608 -2.162 -0.215 1.00 0.76 C HETATM 525 CD2 4PH A 34 14.427 -3.174 -1.146 1.00 1.65 C HETATM 526 CD1 4PH A 34 15.245 -2.460 0.975 1.00 1.21 C HETATM 527 CE2 4PH A 34 14.876 -4.454 -0.892 1.00 1.77 C HETATM 528 CE1 4PH A 34 15.696 -3.739 1.235 1.00 1.26 C HETATM 529 CZ 4PH A 34 15.509 -4.732 0.298 1.00 1.04 C HETATM 530 C 4PH A 34 15.949 -0.245 -2.114 1.00 0.74 C HETATM 531 C33 4PH A 34 15.970 -6.015 0.552 1.00 1.19 C HETATM 532 O 4PH A 34 17.108 -0.656 -2.059 1.00 1.40 O HETATM 533 N 4PH A 34 14.652 1.551 -1.048 1.00 0.53 N HETATM 0 H33B 4PH A 34 15.134 -6.714 0.528 1.00 1.19 H new HETATM 0 H33A 4PH A 34 16.700 -6.296 -0.207 1.00 1.19 H new HETATM 0 HE2 4PH A 34 14.730 -5.242 -1.631 1.00 1.77 H new HETATM 0 HE1 4PH A 34 16.197 -3.962 2.177 1.00 1.26 H new HETATM 0 HD2 4PH A 34 13.925 -2.956 -2.088 1.00 1.65 H new HETATM 0 HD1 4PH A 34 15.393 -1.676 1.717 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.593 -0.402 0.398 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.386 -0.805 -1.295 1.00 0.63 H new HETATM 0 HA 4PH A 34 15.946 0.273 -0.046 1.00 0.64 H new HETATM 0 H33 4PH A 34 16.440 -6.045 1.535 1.00 1.19 H new HETATM 0 H 4PH A 34 13.650 1.698 -0.928 1.00 0.53 H new HETATM 545 N NH2 A 35 15.270 -0.176 -3.246 1.00 1.30 N TER 548 NH2 A 35