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 USER MOD Single : A 4 LYS NZ :NH3+ -168:sc= -0.025 (180deg=-0.187) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 157:sc= -0.124 (180deg=-0.675) USER MOD Single : A 11 ASN : amide:sc= -0.761 K(o=-0.76,f=-10!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00274 USER MOD Single : A 16 LYS NZ :NH3+ 164:sc= -0.0135 (180deg=-0.285) USER MOD Single : A 19 LYS NZ :NH3+ 164:sc= -0.0453 (180deg=-0.315) USER MOD Single : A 21 GLN : amide:sc= -0.376 X(o=-0.38,f=-0.1) USER MOD Single : A 26 LYS NZ :NH3+ -172:sc= 0.561 (180deg=0.526) USER MOD Single : A 28 GLN :FLIP amide:sc= 0 F(o=-0.82,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.807 -5.162 5.558 1.00 1.48 C HETATM 2 O ACE A 0 12.249 -5.059 6.652 1.00 1.69 O HETATM 3 CH3 ACE A 0 13.738 -4.093 5.059 1.00 1.47 C HETATM 0 H1 ACE A 0 14.728 -4.519 4.897 1.00 1.47 H new HETATM 0 H2 ACE A 0 13.359 -3.689 4.120 1.00 1.47 H new HETATM 0 H3 ACE A 0 13.804 -3.294 5.797 1.00 1.47 H new ATOM 7 N PRO A 1 12.611 -6.219 4.762 1.00 1.47 N ATOM 8 CA PRO A 1 11.992 -6.110 3.441 1.00 1.26 C ATOM 9 C PRO A 1 10.622 -5.439 3.514 1.00 1.14 C ATOM 10 O PRO A 1 9.742 -5.888 4.249 1.00 1.30 O ATOM 11 CB PRO A 1 11.854 -7.570 2.975 1.00 1.51 C ATOM 12 CG PRO A 1 12.085 -8.406 4.188 1.00 1.89 C ATOM 13 CD PRO A 1 12.986 -7.601 5.081 1.00 1.79 C ATOM 0 HA PRO A 1 12.584 -5.497 2.761 1.00 1.26 H new ATOM 0 HB2 PRO A 1 10.865 -7.755 2.555 1.00 1.51 H new ATOM 0 HB3 PRO A 1 12.580 -7.802 2.196 1.00 1.51 H new ATOM 0 HG2 PRO A 1 11.144 -8.636 4.688 1.00 1.89 H new ATOM 0 HG3 PRO A 1 12.546 -9.358 3.924 1.00 1.89 H new ATOM 0 HD2 PRO A 1 12.823 -7.831 6.134 1.00 1.79 H new ATOM 0 HD3 PRO A 1 14.038 -7.793 4.872 1.00 1.79 H new ATOM 21 N PRO A 2 10.431 -4.339 2.766 1.00 0.93 N ATOM 22 CA PRO A 2 9.167 -3.606 2.765 1.00 0.86 C ATOM 23 C PRO A 2 8.051 -4.410 2.109 1.00 0.85 C ATOM 24 O PRO A 2 8.036 -4.600 0.893 1.00 0.90 O ATOM 25 CB PRO A 2 9.475 -2.342 1.955 1.00 0.75 C ATOM 26 CG PRO A 2 10.649 -2.686 1.112 1.00 0.85 C ATOM 27 CD PRO A 2 11.428 -3.733 1.864 1.00 0.86 C ATOM 0 HA PRO A 2 8.816 -3.391 3.774 1.00 0.86 H new ATOM 0 HB2 PRO A 2 8.622 -2.052 1.341 1.00 0.75 H new ATOM 0 HB3 PRO A 2 9.696 -1.500 2.611 1.00 0.75 H new ATOM 0 HG2 PRO A 2 10.331 -3.064 0.140 1.00 0.85 H new ATOM 0 HG3 PRO A 2 11.264 -1.805 0.926 1.00 0.85 H new ATOM 0 HD2 PRO A 2 11.857 -4.473 1.189 1.00 0.86 H new ATOM 0 HD3 PRO A 2 12.255 -3.292 2.421 1.00 0.86 H new ATOM 35 N THR A 3 7.132 -4.900 2.923 1.00 0.97 N ATOM 36 CA THR A 3 6.055 -5.732 2.432 1.00 1.05 C ATOM 37 C THR A 3 4.931 -4.876 1.865 1.00 0.79 C ATOM 38 O THR A 3 4.543 -3.867 2.461 1.00 0.75 O ATOM 39 CB THR A 3 5.507 -6.640 3.549 1.00 1.39 C ATOM 40 OG1 THR A 3 5.137 -5.848 4.687 1.00 1.47 O ATOM 41 CG2 THR A 3 6.543 -7.675 3.962 1.00 1.71 C ATOM 0 H THR A 3 7.113 -4.734 3.929 1.00 0.97 H new ATOM 0 HA THR A 3 6.456 -6.361 1.637 1.00 1.05 H new ATOM 0 HB THR A 3 4.629 -7.160 3.166 1.00 1.39 H new ATOM 0 HG1 THR A 3 4.788 -6.432 5.392 1.00 1.47 H new ATOM 0 HG21 THR A 3 6.133 -8.305 4.752 1.00 1.71 H new ATOM 0 HG22 THR A 3 6.802 -8.293 3.103 1.00 1.71 H new ATOM 0 HG23 THR A 3 7.437 -7.169 4.328 1.00 1.71 H new ATOM 49 N LYS A 4 4.425 -5.265 0.707 1.00 0.76 N ATOM 50 CA LYS A 4 3.318 -4.552 0.089 1.00 0.63 C ATOM 51 C LYS A 4 1.997 -5.007 0.698 1.00 0.57 C ATOM 52 O LYS A 4 1.892 -6.135 1.186 1.00 0.69 O ATOM 53 CB LYS A 4 3.306 -4.761 -1.432 1.00 0.83 C ATOM 54 CG LYS A 4 3.157 -6.206 -1.864 1.00 1.02 C ATOM 55 CD LYS A 4 3.065 -6.326 -3.378 1.00 1.29 C ATOM 56 CE LYS A 4 2.910 -7.771 -3.824 1.00 1.72 C ATOM 57 NZ LYS A 4 4.060 -8.614 -3.404 1.00 1.84 N ATOM 0 H LYS A 4 4.761 -6.068 0.176 1.00 0.76 H new ATOM 0 HA LYS A 4 3.449 -3.487 0.280 1.00 0.63 H new ATOM 0 HB2 LYS A 4 2.489 -4.180 -1.860 1.00 0.83 H new ATOM 0 HB3 LYS A 4 4.232 -4.364 -1.848 1.00 0.83 H new ATOM 0 HG2 LYS A 4 4.007 -6.785 -1.503 1.00 1.02 H new ATOM 0 HG3 LYS A 4 2.264 -6.633 -1.409 1.00 1.02 H new ATOM 0 HD2 LYS A 4 2.218 -5.742 -3.738 1.00 1.29 H new ATOM 0 HD3 LYS A 4 3.960 -5.900 -3.831 1.00 1.29 H new ATOM 0 HE2 LYS A 4 1.990 -8.181 -3.408 1.00 1.72 H new ATOM 0 HE3 LYS A 4 2.813 -7.806 -4.909 1.00 1.72 H new ATOM 0 HZ1 LYS A 4 4.017 -9.530 -3.895 1.00 1.84 H new ATOM 0 HZ2 LYS A 4 4.950 -8.133 -3.646 1.00 1.84 H new ATOM 0 HZ3 LYS A 4 4.019 -8.770 -2.376 1.00 1.84 H new ATOM 71 N PRO A 5 0.988 -4.131 0.716 1.00 0.52 N ATOM 72 CA PRO A 5 -0.346 -4.482 1.208 1.00 0.58 C ATOM 73 C PRO A 5 -1.091 -5.389 0.233 1.00 0.52 C ATOM 74 O PRO A 5 -0.750 -5.462 -0.950 1.00 0.52 O ATOM 75 CB PRO A 5 -1.040 -3.125 1.320 1.00 0.70 C ATOM 76 CG PRO A 5 -0.372 -2.278 0.299 1.00 0.71 C ATOM 77 CD PRO A 5 1.062 -2.722 0.274 1.00 0.62 C ATOM 0 HA PRO A 5 -0.313 -5.037 2.146 1.00 0.58 H new ATOM 0 HB2 PRO A 5 -2.109 -3.209 1.127 1.00 0.70 H new ATOM 0 HB3 PRO A 5 -0.929 -2.704 2.319 1.00 0.70 H new ATOM 0 HG2 PRO A 5 -0.837 -2.404 -0.679 1.00 0.71 H new ATOM 0 HG3 PRO A 5 -0.450 -1.222 0.556 1.00 0.71 H new ATOM 0 HD2 PRO A 5 1.493 -2.635 -0.723 1.00 0.62 H new ATOM 0 HD3 PRO A 5 1.681 -2.123 0.942 1.00 0.62 H new ATOM 85 N THR A 6 -2.099 -6.082 0.731 1.00 0.61 N ATOM 86 CA THR A 6 -2.885 -6.975 -0.099 1.00 0.65 C ATOM 87 C THR A 6 -4.020 -6.213 -0.782 1.00 0.49 C ATOM 88 O THR A 6 -4.514 -5.209 -0.262 1.00 0.44 O ATOM 89 CB THR A 6 -3.448 -8.159 0.721 1.00 0.88 C ATOM 90 OG1 THR A 6 -4.139 -9.079 -0.134 1.00 1.00 O ATOM 91 CG2 THR A 6 -4.384 -7.674 1.815 1.00 0.96 C ATOM 0 H THR A 6 -2.392 -6.043 1.707 1.00 0.61 H new ATOM 0 HA THR A 6 -2.225 -7.382 -0.865 1.00 0.65 H new ATOM 0 HB THR A 6 -2.605 -8.668 1.188 1.00 0.88 H new ATOM 0 HG1 THR A 6 -4.488 -9.823 0.400 1.00 1.00 H new ATOM 0 HG21 THR A 6 -4.764 -8.529 2.374 1.00 0.96 H new ATOM 0 HG22 THR A 6 -3.843 -7.011 2.489 1.00 0.96 H new ATOM 0 HG23 THR A 6 -5.218 -7.134 1.367 1.00 0.96 H new ATOM 99 N LYS A 7 -4.411 -6.695 -1.953 1.00 0.49 N ATOM 100 CA LYS A 7 -5.438 -6.047 -2.762 1.00 0.41 C ATOM 101 C LYS A 7 -6.788 -6.065 -2.047 1.00 0.34 C ATOM 102 O LYS A 7 -7.277 -7.132 -1.673 1.00 0.44 O ATOM 103 CB LYS A 7 -5.580 -6.762 -4.108 1.00 0.55 C ATOM 104 CG LYS A 7 -4.287 -6.887 -4.901 1.00 0.75 C ATOM 105 CD LYS A 7 -3.750 -5.532 -5.324 1.00 0.94 C ATOM 106 CE LYS A 7 -2.646 -5.669 -6.360 1.00 1.39 C ATOM 107 NZ LYS A 7 -3.115 -6.370 -7.586 1.00 1.88 N ATOM 0 H LYS A 7 -4.028 -7.543 -2.370 1.00 0.49 H new ATOM 0 HA LYS A 7 -5.133 -5.013 -2.922 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -5.981 -7.760 -3.933 1.00 0.55 H new ATOM 0 HB3 LYS A 7 -6.311 -6.226 -4.713 1.00 0.55 H new ATOM 0 HG2 LYS A 7 -3.539 -7.402 -4.298 1.00 0.75 H new ATOM 0 HG3 LYS A 7 -4.461 -7.501 -5.785 1.00 0.75 H new ATOM 0 HD2 LYS A 7 -4.561 -4.929 -5.733 1.00 0.94 H new ATOM 0 HD3 LYS A 7 -3.368 -5.002 -4.451 1.00 0.94 H new ATOM 0 HE2 LYS A 7 -2.275 -4.680 -6.628 1.00 1.39 H new ATOM 0 HE3 LYS A 7 -1.809 -6.217 -5.927 1.00 1.39 H new ATOM 0 HZ1 LYS A 7 -2.504 -6.113 -8.388 1.00 1.88 H new ATOM 0 HZ2 LYS A 7 -3.074 -7.398 -7.435 1.00 1.88 H new ATOM 0 HZ3 LYS A 7 -4.095 -6.089 -7.793 1.00 1.88 H new ATOM 121 N PRO A 8 -7.406 -4.893 -1.838 1.00 0.32 N ATOM 122 CA PRO A 8 -8.735 -4.801 -1.227 1.00 0.36 C ATOM 123 C PRO A 8 -9.809 -5.480 -2.073 1.00 0.31 C ATOM 124 O PRO A 8 -9.991 -5.152 -3.248 1.00 0.35 O ATOM 125 CB PRO A 8 -9.000 -3.291 -1.147 1.00 0.51 C ATOM 126 CG PRO A 8 -7.665 -2.648 -1.277 1.00 0.57 C ATOM 127 CD PRO A 8 -6.854 -3.563 -2.152 1.00 0.44 C ATOM 0 HA PRO A 8 -8.767 -5.302 -0.260 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.671 -2.967 -1.943 1.00 0.51 H new ATOM 0 HB3 PRO A 8 -9.474 -3.025 -0.202 1.00 0.51 H new ATOM 0 HG2 PRO A 8 -7.750 -1.656 -1.721 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -7.195 -2.521 -0.302 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -6.967 -3.318 -3.208 1.00 0.44 H new ATOM 0 HD3 PRO A 8 -5.790 -3.503 -1.923 1.00 0.44 H new ATOM 135 N GLY A 9 -10.501 -6.441 -1.480 1.00 0.32 N ATOM 136 CA GLY A 9 -11.573 -7.125 -2.175 1.00 0.36 C ATOM 137 C GLY A 9 -12.931 -6.606 -1.762 1.00 0.34 C ATOM 138 O GLY A 9 -13.598 -5.910 -2.526 1.00 0.36 O ATOM 0 H GLY A 9 -10.339 -6.761 -0.525 1.00 0.32 H new ATOM 0 HA2 GLY A 9 -11.447 -6.999 -3.250 1.00 0.36 H new ATOM 0 HA3 GLY A 9 -11.515 -8.194 -1.970 1.00 0.36 H new ATOM 142 N ASP A 10 -13.327 -6.926 -0.539 1.00 0.45 N ATOM 143 CA ASP A 10 -14.599 -6.459 0.006 1.00 0.55 C ATOM 144 C ASP A 10 -14.406 -5.102 0.664 1.00 0.51 C ATOM 145 O ASP A 10 -15.297 -4.253 0.662 1.00 0.57 O ATOM 146 CB ASP A 10 -15.151 -7.461 1.026 1.00 0.77 C ATOM 147 CG ASP A 10 -16.485 -7.027 1.594 1.00 1.58 C ATOM 148 OD1 ASP A 10 -17.508 -7.175 0.895 1.00 2.10 O ATOM 149 OD2 ASP A 10 -16.522 -6.542 2.745 1.00 2.27 O ATOM 0 H ASP A 10 -12.786 -7.509 0.099 1.00 0.45 H new ATOM 0 HA ASP A 10 -15.316 -6.368 -0.810 1.00 0.55 H new ATOM 0 HB2 ASP A 10 -15.261 -8.436 0.551 1.00 0.77 H new ATOM 0 HB3 ASP A 10 -14.434 -7.581 1.839 1.00 0.77 H new ATOM 154 N ASN A 11 -13.210 -4.899 1.196 1.00 0.46 N ATOM 155 CA ASN A 11 -12.849 -3.649 1.854 1.00 0.48 C ATOM 156 C ASN A 11 -12.468 -2.581 0.833 1.00 0.35 C ATOM 157 O ASN A 11 -11.999 -1.504 1.194 1.00 0.41 O ATOM 158 CB ASN A 11 -11.692 -3.865 2.840 1.00 0.61 C ATOM 159 CG ASN A 11 -10.420 -4.357 2.168 1.00 0.59 C ATOM 160 OD1 ASN A 11 -10.466 -5.091 1.181 1.00 0.76 O ATOM 161 ND2 ASN A 11 -9.274 -3.956 2.696 1.00 0.94 N ATOM 0 H ASN A 11 -12.463 -5.593 1.185 1.00 0.46 H new ATOM 0 HA ASN A 11 -13.723 -3.304 2.407 1.00 0.48 H new ATOM 0 HB2 ASN A 11 -11.484 -2.928 3.357 1.00 0.61 H new ATOM 0 HB3 ASN A 11 -11.998 -4.586 3.598 1.00 0.61 H new ATOM 0 HD21 ASN A 11 -8.390 -4.256 2.284 1.00 0.94 H new ATOM 0 HD22 ASN A 11 -9.275 -3.347 3.515 1.00 0.94 H new ATOM 168 N ALA A 12 -12.694 -2.878 -0.444 1.00 0.24 N ATOM 169 CA ALA A 12 -12.341 -1.969 -1.532 1.00 0.22 C ATOM 170 C ALA A 12 -13.319 -0.801 -1.638 1.00 0.26 C ATOM 171 O ALA A 12 -13.456 -0.187 -2.696 1.00 0.34 O ATOM 172 CB ALA A 12 -12.284 -2.729 -2.845 1.00 0.27 C ATOM 0 H ALA A 12 -13.124 -3.750 -0.753 1.00 0.24 H new ATOM 0 HA ALA A 12 -11.358 -1.552 -1.311 1.00 0.22 H new ATOM 0 HB1 ALA A 12 -12.020 -2.044 -3.651 1.00 0.27 H new ATOM 0 HB2 ALA A 12 -11.533 -3.516 -2.777 1.00 0.27 H new ATOM 0 HB3 ALA A 12 -13.258 -3.173 -3.051 1.00 0.27 H new ATOM 178 N THR A 13 -13.990 -0.501 -0.539 1.00 0.29 N ATOM 179 CA THR A 13 -14.861 0.656 -0.458 1.00 0.36 C ATOM 180 C THR A 13 -14.057 1.930 -0.686 1.00 0.31 C ATOM 181 O THR A 13 -12.935 2.037 -0.195 1.00 0.27 O ATOM 182 CB THR A 13 -15.549 0.720 0.915 1.00 0.44 C ATOM 183 OG1 THR A 13 -14.572 0.545 1.949 1.00 0.45 O ATOM 184 CG2 THR A 13 -16.620 -0.351 1.034 1.00 0.56 C ATOM 0 H THR A 13 -13.946 -1.051 0.319 1.00 0.29 H new ATOM 0 HA THR A 13 -15.625 0.566 -1.230 1.00 0.36 H new ATOM 0 HB THR A 13 -16.025 1.695 1.020 1.00 0.44 H new ATOM 0 HG1 THR A 13 -15.011 0.587 2.824 1.00 0.45 H new ATOM 0 HG21 THR A 13 -17.093 -0.286 2.014 1.00 0.56 H new ATOM 0 HG22 THR A 13 -17.371 -0.202 0.258 1.00 0.56 H new ATOM 0 HG23 THR A 13 -16.166 -1.335 0.915 1.00 0.56 H new ATOM 192 N PRO A 14 -14.621 2.898 -1.431 1.00 0.37 N ATOM 193 CA PRO A 14 -13.930 4.139 -1.821 1.00 0.36 C ATOM 194 C PRO A 14 -13.082 4.762 -0.710 1.00 0.32 C ATOM 195 O PRO A 14 -11.965 5.221 -0.960 1.00 0.39 O ATOM 196 CB PRO A 14 -15.085 5.068 -2.185 1.00 0.45 C ATOM 197 CG PRO A 14 -16.161 4.171 -2.690 1.00 0.53 C ATOM 198 CD PRO A 14 -15.995 2.848 -1.975 1.00 0.49 C ATOM 0 HA PRO A 14 -13.215 3.954 -2.622 1.00 0.36 H new ATOM 0 HB2 PRO A 14 -15.421 5.637 -1.318 1.00 0.45 H new ATOM 0 HB3 PRO A 14 -14.785 5.790 -2.944 1.00 0.45 H new ATOM 0 HG2 PRO A 14 -17.145 4.597 -2.492 1.00 0.53 H new ATOM 0 HG3 PRO A 14 -16.081 4.040 -3.769 1.00 0.53 H new ATOM 0 HD2 PRO A 14 -16.733 2.729 -1.182 1.00 0.49 H new ATOM 0 HD3 PRO A 14 -16.122 2.008 -2.658 1.00 0.49 H new ATOM 206 N GLU A 15 -13.601 4.757 0.513 1.00 0.35 N ATOM 207 CA GLU A 15 -12.914 5.385 1.636 1.00 0.42 C ATOM 208 C GLU A 15 -11.657 4.606 2.025 1.00 0.34 C ATOM 209 O GLU A 15 -10.578 5.180 2.177 1.00 0.39 O ATOM 210 CB GLU A 15 -13.854 5.510 2.836 1.00 0.61 C ATOM 211 CG GLU A 15 -15.032 6.438 2.593 1.00 0.79 C ATOM 212 CD GLU A 15 -15.891 6.623 3.824 1.00 1.16 C ATOM 213 OE1 GLU A 15 -16.855 5.853 4.003 1.00 1.22 O ATOM 214 OE2 GLU A 15 -15.606 7.539 4.620 1.00 1.60 O ATOM 0 H GLU A 15 -14.494 4.326 0.752 1.00 0.35 H new ATOM 0 HA GLU A 15 -12.607 6.383 1.323 1.00 0.42 H new ATOM 0 HB2 GLU A 15 -14.230 4.521 3.097 1.00 0.61 H new ATOM 0 HB3 GLU A 15 -13.288 5.873 3.694 1.00 0.61 H new ATOM 0 HG2 GLU A 15 -14.663 7.409 2.263 1.00 0.79 H new ATOM 0 HG3 GLU A 15 -15.644 6.038 1.784 1.00 0.79 H new ATOM 221 N LYS A 16 -11.792 3.295 2.163 1.00 0.29 N ATOM 222 CA LYS A 16 -10.663 2.451 2.530 1.00 0.28 C ATOM 223 C LYS A 16 -9.720 2.299 1.341 1.00 0.22 C ATOM 224 O LYS A 16 -8.517 2.114 1.505 1.00 0.26 O ATOM 225 CB LYS A 16 -11.148 1.077 3.018 1.00 0.38 C ATOM 226 CG LYS A 16 -10.021 0.111 3.379 1.00 0.52 C ATOM 227 CD LYS A 16 -9.136 0.649 4.499 1.00 1.03 C ATOM 228 CE LYS A 16 -9.878 0.728 5.825 1.00 1.36 C ATOM 229 NZ LYS A 16 -10.314 -0.612 6.296 1.00 1.90 N ATOM 0 H LYS A 16 -12.670 2.793 2.027 1.00 0.29 H new ATOM 0 HA LYS A 16 -10.122 2.926 3.348 1.00 0.28 H new ATOM 0 HB2 LYS A 16 -11.785 1.217 3.891 1.00 0.38 H new ATOM 0 HB3 LYS A 16 -11.765 0.625 2.242 1.00 0.38 H new ATOM 0 HG2 LYS A 16 -10.448 -0.845 3.683 1.00 0.52 H new ATOM 0 HG3 LYS A 16 -9.411 -0.079 2.496 1.00 0.52 H new ATOM 0 HD2 LYS A 16 -8.262 0.007 4.610 1.00 1.03 H new ATOM 0 HD3 LYS A 16 -8.771 1.640 4.228 1.00 1.03 H new ATOM 0 HE2 LYS A 16 -9.233 1.184 6.576 1.00 1.36 H new ATOM 0 HE3 LYS A 16 -10.748 1.376 5.716 1.00 1.36 H new ATOM 0 HZ1 LYS A 16 -10.566 -0.561 7.304 1.00 1.90 H new ATOM 0 HZ2 LYS A 16 -11.142 -0.921 5.747 1.00 1.90 H new ATOM 0 HZ3 LYS A 16 -9.539 -1.294 6.168 1.00 1.90 H new ATOM 243 N LEU A 17 -10.279 2.409 0.146 1.00 0.19 N ATOM 244 CA LEU A 17 -9.502 2.319 -1.079 1.00 0.21 C ATOM 245 C LEU A 17 -8.573 3.525 -1.192 1.00 0.21 C ATOM 246 O LEU A 17 -7.463 3.426 -1.717 1.00 0.26 O ATOM 247 CB LEU A 17 -10.447 2.242 -2.279 1.00 0.26 C ATOM 248 CG LEU A 17 -9.808 1.875 -3.616 1.00 0.32 C ATOM 249 CD1 LEU A 17 -9.102 0.534 -3.524 1.00 0.35 C ATOM 250 CD2 LEU A 17 -10.873 1.828 -4.692 1.00 0.41 C ATOM 0 H LEU A 17 -11.277 2.562 -0.001 1.00 0.19 H new ATOM 0 HA LEU A 17 -8.890 1.417 -1.061 1.00 0.21 H new ATOM 0 HB2 LEU A 17 -11.223 1.510 -2.058 1.00 0.26 H new ATOM 0 HB3 LEU A 17 -10.941 3.207 -2.389 1.00 0.26 H new ATOM 0 HG LEU A 17 -9.068 2.634 -3.871 1.00 0.32 H new ATOM 0 HD11 LEU A 17 -8.654 0.292 -4.488 1.00 0.35 H new ATOM 0 HD12 LEU A 17 -8.323 0.585 -2.764 1.00 0.35 H new ATOM 0 HD13 LEU A 17 -9.822 -0.239 -3.254 1.00 0.35 H new ATOM 0 HD21 LEU A 17 -10.415 1.566 -5.646 1.00 0.41 H new ATOM 0 HD22 LEU A 17 -11.621 1.080 -4.431 1.00 0.41 H new ATOM 0 HD23 LEU A 17 -11.350 2.805 -4.775 1.00 0.41 H new ATOM 262 N ALA A 18 -9.033 4.656 -0.671 1.00 0.21 N ATOM 263 CA ALA A 18 -8.232 5.869 -0.628 1.00 0.26 C ATOM 264 C ALA A 18 -7.106 5.720 0.387 1.00 0.26 C ATOM 265 O ALA A 18 -5.958 6.088 0.118 1.00 0.31 O ATOM 266 CB ALA A 18 -9.105 7.062 -0.284 1.00 0.32 C ATOM 0 H ALA A 18 -9.965 4.756 -0.270 1.00 0.21 H new ATOM 0 HA ALA A 18 -7.792 6.035 -1.611 1.00 0.26 H new ATOM 0 HB1 ALA A 18 -8.494 7.964 -0.255 1.00 0.32 H new ATOM 0 HB2 ALA A 18 -9.882 7.174 -1.040 1.00 0.32 H new ATOM 0 HB3 ALA A 18 -9.567 6.906 0.691 1.00 0.32 H new ATOM 272 N LYS A 19 -7.445 5.175 1.554 1.00 0.26 N ATOM 273 CA LYS A 19 -6.452 4.854 2.575 1.00 0.32 C ATOM 274 C LYS A 19 -5.420 3.878 2.015 1.00 0.29 C ATOM 275 O LYS A 19 -4.223 3.998 2.277 1.00 0.34 O ATOM 276 CB LYS A 19 -7.134 4.248 3.809 1.00 0.40 C ATOM 277 CG LYS A 19 -6.160 3.743 4.869 1.00 0.58 C ATOM 278 CD LYS A 19 -5.377 4.875 5.520 1.00 1.26 C ATOM 279 CE LYS A 19 -6.261 5.745 6.402 1.00 1.57 C ATOM 280 NZ LYS A 19 -6.839 4.981 7.540 1.00 2.18 N ATOM 0 H LYS A 19 -8.404 4.946 1.816 1.00 0.26 H new ATOM 0 HA LYS A 19 -5.946 5.773 2.871 1.00 0.32 H new ATOM 0 HB2 LYS A 19 -7.786 4.998 4.257 1.00 0.40 H new ATOM 0 HB3 LYS A 19 -7.770 3.422 3.491 1.00 0.40 H new ATOM 0 HG2 LYS A 19 -6.711 3.198 5.635 1.00 0.58 H new ATOM 0 HG3 LYS A 19 -5.465 3.038 4.414 1.00 0.58 H new ATOM 0 HD2 LYS A 19 -4.566 4.458 6.118 1.00 1.26 H new ATOM 0 HD3 LYS A 19 -4.919 5.491 4.746 1.00 1.26 H new ATOM 0 HE2 LYS A 19 -5.678 6.582 6.786 1.00 1.57 H new ATOM 0 HE3 LYS A 19 -7.067 6.167 5.802 1.00 1.57 H new ATOM 0 HZ1 LYS A 19 -7.202 5.644 8.255 1.00 2.18 H new ATOM 0 HZ2 LYS A 19 -7.617 4.382 7.197 1.00 2.18 H new ATOM 0 HZ3 LYS A 19 -6.103 4.382 7.966 1.00 2.18 H new HETATM 294 CA 4PH A 20 -5.040 1.940 0.593 1.00 0.25 C HETATM 295 CB 4PH A 20 -5.895 0.937 -0.190 1.00 0.25 C HETATM 296 CG 4PH A 20 -5.107 -0.113 -0.919 1.00 0.29 C HETATM 297 CD2 4PH A 20 -5.011 -0.084 -2.299 1.00 1.22 C HETATM 298 CD1 4PH A 20 -4.474 -1.131 -0.227 1.00 1.23 C HETATM 299 CE2 4PH A 20 -4.293 -1.048 -2.978 1.00 1.24 C HETATM 300 CE1 4PH A 20 -3.755 -2.098 -0.899 1.00 1.24 C HETATM 301 CZ 4PH A 20 -3.666 -2.053 -2.273 1.00 0.38 C HETATM 302 C 4PH A 20 -4.029 2.635 -0.321 1.00 0.25 C HETATM 303 C33 4PH A 20 -2.920 -3.009 -2.947 1.00 0.43 C HETATM 304 O 4PH A 20 -2.835 2.359 -0.251 1.00 0.28 O HETATM 305 N 4PH A 20 -5.900 2.919 1.235 1.00 0.24 N HETATM 0 H33B 4PH A 20 -3.560 -3.540 -3.651 1.00 0.43 H new HETATM 0 H33A 4PH A 20 -2.110 -2.522 -3.490 1.00 0.43 H new HETATM 0 HE2 4PH A 20 -4.222 -1.015 -4.065 1.00 1.24 H new HETATM 0 HE1 4PH A 20 -3.259 -2.895 -0.345 1.00 1.24 H new HETATM 0 HD2 4PH A 20 -5.508 0.710 -2.857 1.00 1.22 H new HETATM 0 HD1 4PH A 20 -4.544 -1.169 0.860 1.00 1.23 H new HETATM 0 HB3 4PH A 20 -6.581 0.446 0.500 1.00 0.25 H new HETATM 0 HB2 4PH A 20 -6.505 1.482 -0.911 1.00 0.25 H new HETATM 0 HA 4PH A 20 -4.481 1.398 1.355 1.00 0.25 H new HETATM 0 H33 4PH A 20 -2.503 -3.717 -2.231 1.00 0.43 H new HETATM 0 H 4PH A 20 -6.912 2.862 1.121 1.00 0.24 H new ATOM 317 N GLN A 21 -4.505 3.559 -1.153 1.00 0.26 N ATOM 318 CA GLN A 21 -3.627 4.319 -2.043 1.00 0.30 C ATOM 319 C GLN A 21 -2.579 5.096 -1.247 1.00 0.31 C ATOM 320 O GLN A 21 -1.439 5.256 -1.690 1.00 0.34 O ATOM 321 CB GLN A 21 -4.444 5.279 -2.912 1.00 0.35 C ATOM 322 CG GLN A 21 -5.327 4.578 -3.929 1.00 0.40 C ATOM 323 CD GLN A 21 -4.523 3.857 -4.994 1.00 0.49 C ATOM 324 OE1 GLN A 21 -4.191 4.431 -6.031 1.00 0.63 O ATOM 325 NE2 GLN A 21 -4.199 2.597 -4.750 1.00 0.55 N ATOM 0 H GLN A 21 -5.493 3.800 -1.230 1.00 0.26 H new ATOM 0 HA GLN A 21 -3.111 3.609 -2.690 1.00 0.30 H new ATOM 0 HB2 GLN A 21 -5.068 5.898 -2.267 1.00 0.35 H new ATOM 0 HB3 GLN A 21 -3.763 5.950 -3.436 1.00 0.35 H new ATOM 0 HG2 GLN A 21 -5.969 3.862 -3.416 1.00 0.40 H new ATOM 0 HG3 GLN A 21 -5.981 5.310 -4.404 1.00 0.40 H new ATOM 0 HE21 GLN A 21 -4.492 2.155 -3.879 1.00 0.55 H new ATOM 0 HE22 GLN A 21 -3.656 2.069 -5.433 1.00 0.55 H new ATOM 334 N ALA A 22 -2.968 5.559 -0.066 1.00 0.33 N ATOM 335 CA ALA A 22 -2.066 6.287 0.814 1.00 0.38 C ATOM 336 C ALA A 22 -0.989 5.362 1.367 1.00 0.36 C ATOM 337 O ALA A 22 0.166 5.761 1.542 1.00 0.39 O ATOM 338 CB ALA A 22 -2.851 6.926 1.944 1.00 0.47 C ATOM 0 H ALA A 22 -3.910 5.441 0.306 1.00 0.33 H new ATOM 0 HA ALA A 22 -1.574 7.071 0.239 1.00 0.38 H new ATOM 0 HB1 ALA A 22 -2.170 7.469 2.599 1.00 0.47 H new ATOM 0 HB2 ALA A 22 -3.586 7.617 1.531 1.00 0.47 H new ATOM 0 HB3 ALA A 22 -3.363 6.151 2.515 1.00 0.47 H new ATOM 344 N ASP A 23 -1.375 4.121 1.639 1.00 0.35 N ATOM 345 CA ASP A 23 -0.438 3.115 2.133 1.00 0.39 C ATOM 346 C ASP A 23 0.532 2.715 1.028 1.00 0.33 C ATOM 347 O ASP A 23 1.719 2.502 1.275 1.00 0.37 O ATOM 348 CB ASP A 23 -1.184 1.880 2.647 1.00 0.47 C ATOM 349 CG ASP A 23 -0.345 1.049 3.599 1.00 0.52 C ATOM 350 OD1 ASP A 23 -0.242 1.414 4.788 1.00 0.66 O ATOM 351 OD2 ASP A 23 0.235 0.033 3.155 1.00 0.59 O ATOM 0 H ASP A 23 -2.332 3.785 1.526 1.00 0.35 H new ATOM 0 HA ASP A 23 0.122 3.548 2.962 1.00 0.39 H new ATOM 0 HB2 ASP A 23 -2.097 2.195 3.153 1.00 0.47 H new ATOM 0 HB3 ASP A 23 -1.485 1.263 1.800 1.00 0.47 H new ATOM 356 N LEU A 24 0.019 2.634 -0.199 1.00 0.29 N ATOM 357 CA LEU A 24 0.854 2.352 -1.365 1.00 0.29 C ATOM 358 C LEU A 24 1.895 3.441 -1.564 1.00 0.27 C ATOM 359 O LEU A 24 3.003 3.167 -2.013 1.00 0.28 O ATOM 360 CB LEU A 24 0.016 2.202 -2.643 1.00 0.34 C ATOM 361 CG LEU A 24 -0.540 0.800 -2.919 1.00 0.43 C ATOM 362 CD1 LEU A 24 0.580 -0.169 -3.261 1.00 0.84 C ATOM 363 CD2 LEU A 24 -1.324 0.292 -1.730 1.00 0.80 C ATOM 0 H LEU A 24 -0.971 2.760 -0.411 1.00 0.29 H new ATOM 0 HA LEU A 24 1.358 1.405 -1.172 1.00 0.29 H new ATOM 0 HB2 LEU A 24 -0.820 2.899 -2.590 1.00 0.34 H new ATOM 0 HB3 LEU A 24 0.628 2.503 -3.493 1.00 0.34 H new ATOM 0 HG LEU A 24 -1.211 0.868 -3.775 1.00 0.43 H new ATOM 0 HD11 LEU A 24 0.161 -1.157 -3.453 1.00 0.84 H new ATOM 0 HD12 LEU A 24 1.105 0.181 -4.150 1.00 0.84 H new ATOM 0 HD13 LEU A 24 1.278 -0.227 -2.426 1.00 0.84 H new ATOM 0 HD21 LEU A 24 -1.710 -0.704 -1.947 1.00 0.80 H new ATOM 0 HD22 LEU A 24 -0.673 0.247 -0.857 1.00 0.80 H new ATOM 0 HD23 LEU A 24 -2.156 0.967 -1.527 1.00 0.80 H new ATOM 375 N ALA A 25 1.535 4.672 -1.225 1.00 0.30 N ATOM 376 CA ALA A 25 2.468 5.786 -1.324 1.00 0.35 C ATOM 377 C ALA A 25 3.641 5.575 -0.382 1.00 0.34 C ATOM 378 O ALA A 25 4.794 5.802 -0.747 1.00 0.39 O ATOM 379 CB ALA A 25 1.764 7.098 -1.022 1.00 0.42 C ATOM 0 H ALA A 25 0.608 4.923 -0.881 1.00 0.30 H new ATOM 0 HA ALA A 25 2.850 5.832 -2.344 1.00 0.35 H new ATOM 0 HB1 ALA A 25 2.476 7.920 -1.101 1.00 0.42 H new ATOM 0 HB2 ALA A 25 0.955 7.250 -1.736 1.00 0.42 H new ATOM 0 HB3 ALA A 25 1.355 7.068 -0.012 1.00 0.42 H new ATOM 385 N LYS A 26 3.342 5.110 0.825 1.00 0.34 N ATOM 386 CA LYS A 26 4.375 4.797 1.795 1.00 0.38 C ATOM 387 C LYS A 26 5.230 3.643 1.291 1.00 0.30 C ATOM 388 O LYS A 26 6.454 3.663 1.407 1.00 0.32 O ATOM 389 CB LYS A 26 3.758 4.422 3.143 1.00 0.48 C ATOM 390 CG LYS A 26 3.003 5.552 3.828 1.00 0.64 C ATOM 391 CD LYS A 26 2.479 5.114 5.189 1.00 1.38 C ATOM 392 CE LYS A 26 1.482 3.974 5.062 1.00 1.84 C ATOM 393 NZ LYS A 26 1.137 3.373 6.376 1.00 2.44 N ATOM 0 H LYS A 26 2.391 4.942 1.152 1.00 0.34 H new ATOM 0 HA LYS A 26 4.997 5.682 1.928 1.00 0.38 H new ATOM 0 HB2 LYS A 26 3.077 3.584 2.996 1.00 0.48 H new ATOM 0 HB3 LYS A 26 4.550 4.076 3.807 1.00 0.48 H new ATOM 0 HG2 LYS A 26 3.661 6.413 3.948 1.00 0.64 H new ATOM 0 HG3 LYS A 26 2.171 5.871 3.200 1.00 0.64 H new ATOM 0 HD2 LYS A 26 3.313 4.801 5.817 1.00 1.38 H new ATOM 0 HD3 LYS A 26 2.005 5.960 5.687 1.00 1.38 H new ATOM 0 HE2 LYS A 26 0.574 4.341 4.584 1.00 1.84 H new ATOM 0 HE3 LYS A 26 1.896 3.204 4.411 1.00 1.84 H new ATOM 0 HZ1 LYS A 26 0.563 2.518 6.227 1.00 2.44 H new ATOM 0 HZ2 LYS A 26 2.010 3.120 6.882 1.00 2.44 H new ATOM 0 HZ3 LYS A 26 0.596 4.059 6.940 1.00 2.44 H new HETATM 407 CA 4PH A 27 5.246 1.455 0.227 1.00 0.24 C HETATM 408 CB 4PH A 27 4.224 0.370 -0.146 1.00 0.29 C HETATM 409 CG 4PH A 27 4.803 -0.771 -0.942 1.00 0.31 C HETATM 410 CD2 4PH A 27 4.386 -0.997 -2.244 1.00 0.33 C HETATM 411 CD1 4PH A 27 5.763 -1.609 -0.396 1.00 0.37 C HETATM 412 CE2 4PH A 27 4.916 -2.033 -2.986 1.00 0.40 C HETATM 413 CE1 4PH A 27 6.297 -2.646 -1.137 1.00 0.43 C HETATM 414 CZ 4PH A 27 5.872 -2.853 -2.430 1.00 0.44 C HETATM 415 C 4PH A 27 6.139 1.780 -0.967 1.00 0.18 C HETATM 416 C33 4PH A 27 6.413 -3.890 -3.177 1.00 0.52 C HETATM 417 O 4PH A 27 7.321 1.454 -0.962 1.00 0.20 O HETATM 418 N 4PH A 27 4.568 2.642 0.727 1.00 0.25 N HETATM 0 H33B 4PH A 27 5.620 -4.575 -3.477 1.00 0.52 H new HETATM 0 H33A 4PH A 27 6.897 -3.484 -4.065 1.00 0.52 H new HETATM 0 HE2 4PH A 27 4.579 -2.201 -4.009 1.00 0.40 H new HETATM 0 HE1 4PH A 27 7.053 -3.298 -0.699 1.00 0.43 H new HETATM 0 HD2 4PH A 27 3.630 -0.349 -2.688 1.00 0.33 H new HETATM 0 HD1 4PH A 27 6.100 -1.448 0.628 1.00 0.37 H new HETATM 0 HB3 4PH A 27 3.781 -0.026 0.768 1.00 0.29 H new HETATM 0 HB2 4PH A 27 3.418 0.827 -0.720 1.00 0.29 H new HETATM 0 HA 4PH A 27 5.885 1.078 1.025 1.00 0.24 H new HETATM 0 H33 4PH A 27 7.148 -4.426 -2.576 1.00 0.52 H new HETATM 0 H 4PH A 27 3.550 2.661 0.787 1.00 0.25 H new ATOM 430 N GLN A 28 5.581 2.433 -1.981 1.00 0.18 N ATOM 431 CA GLN A 28 6.320 2.700 -3.211 1.00 0.23 C ATOM 432 C GLN A 28 7.486 3.652 -2.967 1.00 0.23 C ATOM 433 O GLN A 28 8.560 3.493 -3.552 1.00 0.31 O ATOM 434 CB GLN A 28 5.399 3.265 -4.296 1.00 0.32 C ATOM 435 CG GLN A 28 4.393 2.251 -4.836 1.00 0.39 C ATOM 436 CD GLN A 28 3.557 2.798 -5.976 1.00 1.11 C ATOM 437 OE1 GLN A 28 3.307 4.095 -5.964 1.00 1.85 O flip ATOM 438 NE2 GLN A 28 3.135 2.053 -6.865 1.00 1.75 N flip ATOM 0 H GLN A 28 4.624 2.786 -1.976 1.00 0.18 H new ATOM 0 HA GLN A 28 6.723 1.748 -3.557 1.00 0.23 H new ATOM 0 HB2 GLN A 28 4.858 4.120 -3.892 1.00 0.32 H new ATOM 0 HB3 GLN A 28 6.008 3.634 -5.121 1.00 0.32 H new ATOM 0 HG2 GLN A 28 4.927 1.364 -5.177 1.00 0.39 H new ATOM 0 HG3 GLN A 28 3.734 1.935 -4.028 1.00 0.39 H new ATOM 0 HE21 GLN A 28 3.349 1.056 -6.839 1.00 1.75 H new ATOM 0 HE22 GLN A 28 2.572 2.434 -7.625 1.00 1.75 H new ATOM 447 N LYS A 29 7.279 4.632 -2.096 1.00 0.23 N ATOM 448 CA LYS A 29 8.323 5.595 -1.779 1.00 0.30 C ATOM 449 C LYS A 29 9.450 4.921 -0.998 1.00 0.25 C ATOM 450 O LYS A 29 10.628 5.166 -1.259 1.00 0.31 O ATOM 451 CB LYS A 29 7.746 6.775 -0.988 1.00 0.43 C ATOM 452 CG LYS A 29 8.764 7.864 -0.669 1.00 0.56 C ATOM 453 CD LYS A 29 9.360 8.480 -1.928 1.00 1.39 C ATOM 454 CE LYS A 29 8.325 9.257 -2.729 1.00 1.98 C ATOM 455 NZ LYS A 29 8.901 9.814 -3.981 1.00 2.62 N ATOM 0 H LYS A 29 6.401 4.780 -1.599 1.00 0.23 H new ATOM 0 HA LYS A 29 8.734 5.979 -2.713 1.00 0.30 H new ATOM 0 HB2 LYS A 29 6.926 7.214 -1.556 1.00 0.43 H new ATOM 0 HB3 LYS A 29 7.324 6.402 -0.055 1.00 0.43 H new ATOM 0 HG2 LYS A 29 8.286 8.644 -0.076 1.00 0.56 H new ATOM 0 HG3 LYS A 29 9.563 7.444 -0.058 1.00 0.56 H new ATOM 0 HD2 LYS A 29 10.179 9.145 -1.653 1.00 1.39 H new ATOM 0 HD3 LYS A 29 9.784 7.692 -2.551 1.00 1.39 H new ATOM 0 HE2 LYS A 29 7.488 8.603 -2.973 1.00 1.98 H new ATOM 0 HE3 LYS A 29 7.928 10.068 -2.119 1.00 1.98 H new ATOM 0 HZ1 LYS A 29 8.166 10.336 -4.499 1.00 2.62 H new ATOM 0 HZ2 LYS A 29 9.683 10.458 -3.747 1.00 2.62 H new ATOM 0 HZ3 LYS A 29 9.258 9.038 -4.574 1.00 2.62 H new ATOM 469 N ASP A 30 9.087 4.060 -0.052 1.00 0.23 N ATOM 470 CA ASP A 30 10.083 3.339 0.742 1.00 0.30 C ATOM 471 C ASP A 30 10.778 2.279 -0.109 1.00 0.30 C ATOM 472 O ASP A 30 11.975 2.032 0.042 1.00 0.38 O ATOM 473 CB ASP A 30 9.434 2.690 1.974 1.00 0.41 C ATOM 474 CG ASP A 30 10.438 1.969 2.852 1.00 0.55 C ATOM 475 OD1 ASP A 30 11.105 2.634 3.671 1.00 0.73 O ATOM 476 OD2 ASP A 30 10.577 0.733 2.713 1.00 0.67 O ATOM 0 H ASP A 30 8.119 3.844 0.184 1.00 0.23 H new ATOM 0 HA ASP A 30 10.828 4.057 1.085 1.00 0.30 H new ATOM 0 HB2 ASP A 30 8.930 3.458 2.561 1.00 0.41 H new ATOM 0 HB3 ASP A 30 8.670 1.984 1.648 1.00 0.41 H new ATOM 481 N LEU A 31 10.019 1.676 -1.020 1.00 0.26 N ATOM 482 CA LEU A 31 10.546 0.680 -1.946 1.00 0.35 C ATOM 483 C LEU A 31 11.653 1.303 -2.795 1.00 0.38 C ATOM 484 O LEU A 31 12.664 0.667 -3.089 1.00 0.47 O ATOM 485 CB LEU A 31 9.405 0.163 -2.843 1.00 0.38 C ATOM 486 CG LEU A 31 9.564 -1.245 -3.435 1.00 0.55 C ATOM 487 CD1 LEU A 31 10.694 -1.304 -4.445 1.00 0.71 C ATOM 488 CD2 LEU A 31 9.784 -2.260 -2.329 1.00 1.09 C ATOM 0 H LEU A 31 9.023 1.864 -1.136 1.00 0.26 H new ATOM 0 HA LEU A 31 10.965 -0.158 -1.388 1.00 0.35 H new ATOM 0 HB2 LEU A 31 8.483 0.184 -2.263 1.00 0.38 H new ATOM 0 HB3 LEU A 31 9.279 0.864 -3.668 1.00 0.38 H new ATOM 0 HG LEU A 31 8.641 -1.490 -3.961 1.00 0.55 H new ATOM 0 HD11 LEU A 31 10.775 -2.316 -4.841 1.00 0.71 H new ATOM 0 HD12 LEU A 31 10.490 -0.610 -5.260 1.00 0.71 H new ATOM 0 HD13 LEU A 31 11.630 -1.028 -3.960 1.00 0.71 H new ATOM 0 HD21 LEU A 31 9.895 -3.253 -2.764 1.00 1.09 H new ATOM 0 HD22 LEU A 31 10.687 -2.004 -1.774 1.00 1.09 H new ATOM 0 HD23 LEU A 31 8.929 -2.253 -1.653 1.00 1.09 H new ATOM 500 N ALA A 32 11.454 2.563 -3.162 1.00 0.38 N ATOM 501 CA ALA A 32 12.412 3.298 -3.974 1.00 0.47 C ATOM 502 C ALA A 32 13.756 3.440 -3.265 1.00 0.48 C ATOM 503 O ALA A 32 14.808 3.418 -3.903 1.00 0.59 O ATOM 504 CB ALA A 32 11.851 4.665 -4.322 1.00 0.54 C ATOM 0 H ALA A 32 10.626 3.101 -2.905 1.00 0.38 H new ATOM 0 HA ALA A 32 12.582 2.734 -4.891 1.00 0.47 H new ATOM 0 HB1 ALA A 32 12.573 5.210 -4.930 1.00 0.54 H new ATOM 0 HB2 ALA A 32 10.923 4.546 -4.881 1.00 0.54 H new ATOM 0 HB3 ALA A 32 11.654 5.222 -3.406 1.00 0.54 H new ATOM 510 N ASP A 33 13.716 3.579 -1.947 1.00 0.44 N ATOM 511 CA ASP A 33 14.938 3.716 -1.157 1.00 0.54 C ATOM 512 C ASP A 33 15.569 2.353 -0.888 1.00 0.58 C ATOM 513 O ASP A 33 16.777 2.245 -0.664 1.00 0.72 O ATOM 514 CB ASP A 33 14.651 4.428 0.169 1.00 0.61 C ATOM 515 CG ASP A 33 15.912 4.675 0.976 1.00 0.77 C ATOM 516 OD1 ASP A 33 16.600 5.688 0.723 1.00 0.92 O ATOM 517 OD2 ASP A 33 16.222 3.856 1.868 1.00 0.82 O ATOM 0 H ASP A 33 12.855 3.600 -1.401 1.00 0.44 H new ATOM 0 HA ASP A 33 15.640 4.317 -1.734 1.00 0.54 H new ATOM 0 HB2 ASP A 33 14.159 5.380 -0.032 1.00 0.61 H new ATOM 0 HB3 ASP A 33 13.957 3.828 0.758 1.00 0.61 H new HETATM 522 CA 4PH A 34 15.207 -0.039 -0.675 1.00 0.64 C HETATM 523 CB 4PH A 34 14.021 -0.925 -0.286 1.00 0.63 C HETATM 524 CG 4PH A 34 14.390 -2.341 0.063 1.00 0.76 C HETATM 525 CD2 4PH A 34 15.011 -2.629 1.266 1.00 1.65 C HETATM 526 CD1 4PH A 34 14.106 -3.382 -0.807 1.00 1.21 C HETATM 527 CE2 4PH A 34 15.344 -3.930 1.596 1.00 1.77 C HETATM 528 CE1 4PH A 34 14.434 -4.684 -0.482 1.00 1.26 C HETATM 529 CZ 4PH A 34 15.052 -4.954 0.719 1.00 1.04 C HETATM 530 C 4PH A 34 15.904 -0.592 -1.913 1.00 0.74 C HETATM 531 C33 4PH A 34 15.377 -6.264 1.049 1.00 1.19 C HETATM 532 O 4PH A 34 15.274 -0.823 -2.946 1.00 1.40 O HETATM 533 N 4PH A 34 14.746 1.318 -0.916 1.00 0.53 N HETATM 0 H33B 4PH A 34 16.454 -6.345 1.199 1.00 1.19 H new HETATM 0 H33A 4PH A 34 14.860 -6.547 1.966 1.00 1.19 H new HETATM 0 HE2 4PH A 34 15.835 -4.145 2.545 1.00 1.77 H new HETATM 0 HE1 4PH A 34 14.205 -5.495 -1.173 1.00 1.26 H new HETATM 0 HD2 4PH A 34 15.240 -1.821 1.961 1.00 1.65 H new HETATM 0 HD1 4PH A 34 13.618 -3.171 -1.759 1.00 1.21 H new HETATM 0 HB3 4PH A 34 13.511 -0.475 0.566 1.00 0.63 H new HETATM 0 HB2 4PH A 34 13.309 -0.941 -1.111 1.00 0.63 H new HETATM 0 HA 4PH A 34 15.926 -0.030 0.144 1.00 0.64 H new HETATM 0 H33 4PH A 34 15.073 -6.929 0.241 1.00 1.19 H new HETATM 0 H 4PH A 34 13.757 1.546 -0.815 1.00 0.53 H new HETATM 545 N NH2 A 35 17.210 -0.791 -1.812 1.00 1.30 N TER 548 NH2 A 35