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 0A1 HN2 : A 20 0A1 N : A 19 LYS C :(H bumps) USER MOD NoAdj-H: A 27 0A1 HN2 : A 27 0A1 N : A 26 LYS C :(H bumps) USER MOD NoAdj-H: A 34 0A1 HN2 : A 34 0A1 N : A 33 ASP C :(H bumps) USER MOD Set 1.1: A 11 ASN : amide:sc= -0.783! C(o=0.42!,f=-5.9!) USER MOD Set 1.2: A 16 LYS NZ :NH3+ -148:sc= 1.2 (180deg=-0.129) USER MOD Single : A 3 THR OG1 : rot 51:sc= 0.117 USER MOD Single : A 4 LYS NZ :NH3+ -169:sc= -0.0051 (180deg=-0.124) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -138:sc= 0.0594 (180deg=-0.00881) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0288) USER MOD Single : A 21 GLN : amide:sc= -2.12! K(o=-2.1!,f=-0.59) USER MOD Single : A 26 LYS NZ :NH3+ 179:sc= -0.231 (180deg=-0.232) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 29 LYS NZ :NH3+ 163:sc= -0.0347 (180deg=-0.32) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.599 -6.630 3.005 1.00 0.95 C HETATM 2 O ACE A 0 12.844 -5.435 3.193 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.469 -7.699 3.608 1.00 1.17 C HETATM 0 H1 ACE A 0 12.869 -8.328 4.266 1.00 1.17 H new HETATM 0 H2 ACE A 0 13.898 -8.310 2.814 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.271 -7.235 4.182 1.00 1.17 H new ATOM 7 N PRO A 1 11.561 -7.033 2.253 1.00 0.84 N ATOM 8 CA PRO A 1 10.540 -6.108 1.753 1.00 0.69 C ATOM 9 C PRO A 1 9.775 -5.434 2.891 1.00 0.57 C ATOM 10 O PRO A 1 9.700 -5.971 4.000 1.00 0.60 O ATOM 11 CB PRO A 1 9.592 -7.004 0.948 1.00 0.75 C ATOM 12 CG PRO A 1 10.350 -8.254 0.678 1.00 0.91 C ATOM 13 CD PRO A 1 11.302 -8.420 1.826 1.00 0.97 C ATOM 0 HA PRO A 1 10.981 -5.300 1.168 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.681 -7.212 1.508 1.00 0.75 H new ATOM 0 HB3 PRO A 1 9.291 -6.520 0.019 1.00 0.75 H new ATOM 0 HG2 PRO A 1 9.678 -9.109 0.603 1.00 0.91 H new ATOM 0 HG3 PRO A 1 10.888 -8.187 -0.268 1.00 0.91 H new ATOM 0 HD2 PRO A 1 10.865 -9.013 2.629 1.00 0.97 H new ATOM 0 HD3 PRO A 1 12.218 -8.925 1.519 1.00 0.97 H new ATOM 21 N PRO A 2 9.194 -4.254 2.630 1.00 0.51 N ATOM 22 CA PRO A 2 8.392 -3.534 3.616 1.00 0.47 C ATOM 23 C PRO A 2 7.030 -4.183 3.815 1.00 0.42 C ATOM 24 O PRO A 2 6.732 -5.231 3.234 1.00 0.43 O ATOM 25 CB PRO A 2 8.232 -2.127 3.017 1.00 0.50 C ATOM 26 CG PRO A 2 9.054 -2.101 1.771 1.00 0.55 C ATOM 27 CD PRO A 2 9.265 -3.527 1.359 1.00 0.56 C ATOM 0 HA PRO A 2 8.865 -3.530 4.598 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.186 -1.916 2.796 1.00 0.50 H new ATOM 0 HB3 PRO A 2 8.569 -1.365 3.720 1.00 0.50 H new ATOM 0 HG2 PRO A 2 8.546 -1.543 0.985 1.00 0.55 H new ATOM 0 HG3 PRO A 2 10.008 -1.605 1.948 1.00 0.55 H new ATOM 0 HD2 PRO A 2 8.499 -3.862 0.660 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.228 -3.667 0.868 1.00 0.56 H new ATOM 35 N THR A 3 6.214 -3.562 4.641 1.00 0.45 N ATOM 36 CA THR A 3 4.880 -4.057 4.921 1.00 0.45 C ATOM 37 C THR A 3 3.948 -3.840 3.732 1.00 0.38 C ATOM 38 O THR A 3 3.300 -2.800 3.617 1.00 0.44 O ATOM 39 CB THR A 3 4.301 -3.380 6.176 1.00 0.57 C ATOM 40 OG1 THR A 3 4.539 -1.967 6.125 1.00 0.63 O ATOM 41 CG2 THR A 3 4.921 -3.956 7.438 1.00 0.70 C ATOM 0 H THR A 3 6.454 -2.703 5.136 1.00 0.45 H new ATOM 0 HA THR A 3 4.958 -5.129 5.103 1.00 0.45 H new ATOM 0 HB THR A 3 3.228 -3.568 6.199 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.233 -1.615 5.263 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.495 -3.461 8.311 1.00 0.70 H new ATOM 0 HG22 THR A 3 4.714 -5.025 7.490 1.00 0.70 H new ATOM 0 HG23 THR A 3 5.999 -3.796 7.420 1.00 0.70 H new ATOM 49 N LYS A 4 3.933 -4.807 2.821 1.00 0.36 N ATOM 50 CA LYS A 4 3.045 -4.759 1.670 1.00 0.32 C ATOM 51 C LYS A 4 1.581 -4.740 2.113 1.00 0.30 C ATOM 52 O LYS A 4 1.137 -5.610 2.867 1.00 0.37 O ATOM 53 CB LYS A 4 3.307 -5.939 0.712 1.00 0.40 C ATOM 54 CG LYS A 4 2.879 -7.315 1.219 1.00 0.54 C ATOM 55 CD LYS A 4 3.870 -7.905 2.213 1.00 0.91 C ATOM 56 CE LYS A 4 3.422 -9.280 2.682 1.00 1.42 C ATOM 57 NZ LYS A 4 2.169 -9.212 3.479 1.00 1.96 N ATOM 0 H LYS A 4 4.528 -5.635 2.860 1.00 0.36 H new ATOM 0 HA LYS A 4 3.253 -3.835 1.130 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.790 -5.742 -0.227 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.373 -5.971 0.488 1.00 0.40 H new ATOM 0 HG2 LYS A 4 1.900 -7.236 1.691 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.771 -7.993 0.372 1.00 0.54 H new ATOM 0 HD2 LYS A 4 4.854 -7.978 1.750 1.00 0.91 H new ATOM 0 HD3 LYS A 4 3.970 -7.239 3.070 1.00 0.91 H new ATOM 0 HE2 LYS A 4 3.268 -9.926 1.818 1.00 1.42 H new ATOM 0 HE3 LYS A 4 4.210 -9.734 3.283 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 1.997 -10.131 3.934 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 2.261 -8.476 4.208 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 1.371 -8.981 2.853 1.00 1.96 H new ATOM 71 N PRO A 5 0.821 -3.724 1.682 1.00 0.29 N ATOM 72 CA PRO A 5 -0.602 -3.622 1.988 1.00 0.33 C ATOM 73 C PRO A 5 -1.435 -4.579 1.140 1.00 0.33 C ATOM 74 O PRO A 5 -1.012 -4.990 0.052 1.00 0.42 O ATOM 75 CB PRO A 5 -0.959 -2.167 1.652 1.00 0.38 C ATOM 76 CG PRO A 5 0.301 -1.505 1.198 1.00 0.44 C ATOM 77 CD PRO A 5 1.283 -2.593 0.870 1.00 0.36 C ATOM 0 HA PRO A 5 -0.809 -3.886 3.025 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -1.719 -2.126 0.872 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -1.370 -1.659 2.524 1.00 0.38 H new ATOM 0 HG2 PRO A 5 0.114 -0.880 0.325 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.695 -0.853 1.978 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.277 -2.833 -0.193 1.00 0.36 H new ATOM 0 HD3 PRO A 5 2.303 -2.305 1.126 1.00 0.36 H new ATOM 85 N THR A 6 -2.610 -4.936 1.636 1.00 0.41 N ATOM 86 CA THR A 6 -3.492 -5.836 0.914 1.00 0.48 C ATOM 87 C THR A 6 -4.155 -5.112 -0.255 1.00 0.36 C ATOM 88 O THR A 6 -4.605 -3.970 -0.129 1.00 0.34 O ATOM 89 CB THR A 6 -4.564 -6.460 1.839 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.424 -7.331 1.092 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.399 -5.393 2.533 1.00 0.74 C ATOM 0 H THR A 6 -2.973 -4.616 2.534 1.00 0.41 H new ATOM 0 HA THR A 6 -2.879 -6.650 0.526 1.00 0.48 H new ATOM 0 HB THR A 6 -4.039 -7.033 2.603 1.00 0.68 H new ATOM 0 HG1 THR A 6 -6.096 -7.720 1.690 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.140 -5.871 3.173 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.750 -4.760 3.138 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.905 -4.783 1.785 1.00 0.74 H new ATOM 99 N LYS A 7 -4.188 -5.786 -1.394 1.00 0.36 N ATOM 100 CA LYS A 7 -4.720 -5.217 -2.622 1.00 0.30 C ATOM 101 C LYS A 7 -6.229 -5.030 -2.527 1.00 0.28 C ATOM 102 O LYS A 7 -6.939 -5.907 -2.031 1.00 0.37 O ATOM 103 CB LYS A 7 -4.371 -6.130 -3.798 1.00 0.38 C ATOM 104 CG LYS A 7 -2.878 -6.386 -3.933 1.00 0.52 C ATOM 105 CD LYS A 7 -2.124 -5.101 -4.209 1.00 0.64 C ATOM 106 CE LYS A 7 -0.622 -5.325 -4.261 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.043 -5.546 -2.908 1.00 1.68 N ATOM 0 H LYS A 7 -3.847 -6.742 -1.493 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.271 -4.236 -2.778 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -4.887 -7.082 -3.676 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -4.741 -5.682 -4.720 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.501 -6.843 -3.018 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -2.700 -7.096 -4.741 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.461 -4.679 -5.156 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.355 -4.371 -3.434 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.406 -6.187 -4.893 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.143 -4.462 -4.724 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.853 -5.024 -2.824 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.710 -5.207 -2.185 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 0.134 -6.561 -2.768 1.00 1.68 H new ATOM 121 N PRO A 8 -6.738 -3.877 -2.986 1.00 0.30 N ATOM 122 CA PRO A 8 -8.165 -3.577 -2.936 1.00 0.36 C ATOM 123 C PRO A 8 -8.988 -4.409 -3.917 1.00 0.28 C ATOM 124 O PRO A 8 -9.309 -3.969 -5.025 1.00 0.35 O ATOM 125 CB PRO A 8 -8.247 -2.102 -3.299 1.00 0.55 C ATOM 126 CG PRO A 8 -7.006 -1.812 -4.066 1.00 0.73 C ATOM 127 CD PRO A 8 -5.958 -2.768 -3.565 1.00 0.37 C ATOM 0 HA PRO A 8 -8.578 -3.812 -1.955 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.135 -1.893 -3.896 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -8.310 -1.481 -2.406 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.172 -1.944 -5.135 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -6.691 -0.779 -3.917 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -5.313 -3.113 -4.373 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.314 -2.301 -2.820 1.00 0.37 H new ATOM 135 N GLY A 9 -9.285 -5.627 -3.514 1.00 0.31 N ATOM 136 CA GLY A 9 -10.221 -6.450 -4.243 1.00 0.37 C ATOM 137 C GLY A 9 -11.564 -6.426 -3.564 1.00 0.47 C ATOM 138 O GLY A 9 -12.526 -5.850 -4.070 1.00 0.51 O ATOM 0 H GLY A 9 -8.890 -6.068 -2.683 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.315 -6.088 -5.267 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -9.851 -7.474 -4.299 1.00 0.37 H new ATOM 142 N ASP A 10 -11.606 -7.033 -2.394 1.00 0.62 N ATOM 143 CA ASP A 10 -12.770 -6.980 -1.527 1.00 0.82 C ATOM 144 C ASP A 10 -12.648 -5.774 -0.612 1.00 0.85 C ATOM 145 O ASP A 10 -13.613 -5.323 0.001 1.00 1.09 O ATOM 146 CB ASP A 10 -12.865 -8.261 -0.699 1.00 1.05 C ATOM 147 CG ASP A 10 -13.022 -9.501 -1.554 1.00 1.81 C ATOM 148 OD1 ASP A 10 -11.994 -10.073 -1.975 1.00 2.41 O ATOM 149 OD2 ASP A 10 -14.173 -9.908 -1.812 1.00 2.32 O ATOM 0 H ASP A 10 -10.832 -7.579 -2.015 1.00 0.62 H new ATOM 0 HA ASP A 10 -13.673 -6.891 -2.130 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -11.969 -8.359 -0.085 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.712 -8.186 -0.017 1.00 1.05 H new ATOM 154 N ASN A 11 -11.432 -5.251 -0.542 1.00 0.71 N ATOM 155 CA ASN A 11 -11.118 -4.080 0.268 1.00 0.81 C ATOM 156 C ASN A 11 -11.156 -2.826 -0.589 1.00 0.62 C ATOM 157 O ASN A 11 -10.570 -1.804 -0.244 1.00 0.71 O ATOM 158 CB ASN A 11 -9.730 -4.220 0.907 1.00 1.00 C ATOM 159 CG ASN A 11 -9.697 -5.174 2.089 1.00 1.72 C ATOM 160 OD1 ASN A 11 -8.917 -4.988 3.023 1.00 2.31 O ATOM 161 ND2 ASN A 11 -10.527 -6.203 2.059 1.00 2.49 N ATOM 0 H ASN A 11 -10.631 -5.628 -1.048 1.00 0.71 H new ATOM 0 HA ASN A 11 -11.865 -4.002 1.058 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -9.025 -4.567 0.151 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -9.389 -3.238 1.234 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -10.535 -6.875 2.827 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -11.160 -6.325 1.268 1.00 2.49 H new ATOM 168 N ALA A 12 -11.851 -2.910 -1.715 1.00 0.42 N ATOM 169 CA ALA A 12 -11.870 -1.823 -2.682 1.00 0.31 C ATOM 170 C ALA A 12 -12.913 -0.766 -2.339 1.00 0.32 C ATOM 171 O ALA A 12 -13.252 0.073 -3.175 1.00 0.40 O ATOM 172 CB ALA A 12 -12.114 -2.366 -4.075 1.00 0.32 C ATOM 0 H ALA A 12 -12.410 -3.721 -1.981 1.00 0.42 H new ATOM 0 HA ALA A 12 -10.894 -1.340 -2.647 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -12.126 -1.543 -4.789 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.319 -3.063 -4.338 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -13.073 -2.883 -4.101 1.00 0.32 H new ATOM 178 N THR A 13 -13.418 -0.804 -1.115 1.00 0.36 N ATOM 179 CA THR A 13 -14.328 0.224 -0.640 1.00 0.43 C ATOM 180 C THR A 13 -13.613 1.567 -0.610 1.00 0.33 C ATOM 181 O THR A 13 -12.414 1.612 -0.353 1.00 0.24 O ATOM 182 CB THR A 13 -14.852 -0.098 0.768 1.00 0.56 C ATOM 183 OG1 THR A 13 -13.768 -0.520 1.608 1.00 0.59 O ATOM 184 CG2 THR A 13 -15.917 -1.176 0.715 1.00 0.74 C ATOM 0 H THR A 13 -13.213 -1.535 -0.434 1.00 0.36 H new ATOM 0 HA THR A 13 -15.176 0.263 -1.324 1.00 0.43 H new ATOM 0 HB THR A 13 -15.299 0.805 1.183 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.108 -0.722 2.505 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.272 -1.386 1.724 1.00 0.74 H new ATOM 0 HG22 THR A 13 -16.750 -0.834 0.101 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.495 -2.083 0.282 1.00 0.74 H new ATOM 192 N PRO A 14 -14.328 2.676 -0.866 1.00 0.40 N ATOM 193 CA PRO A 14 -13.720 4.010 -0.900 1.00 0.38 C ATOM 194 C PRO A 14 -12.900 4.304 0.355 1.00 0.30 C ATOM 195 O PRO A 14 -11.898 5.020 0.301 1.00 0.32 O ATOM 196 CB PRO A 14 -14.925 4.949 -0.988 1.00 0.52 C ATOM 197 CG PRO A 14 -16.010 4.134 -1.597 1.00 0.68 C ATOM 198 CD PRO A 14 -15.777 2.719 -1.144 1.00 0.56 C ATOM 0 HA PRO A 14 -13.020 4.119 -1.728 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -15.213 5.314 -0.002 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -14.699 5.823 -1.598 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.990 4.489 -1.277 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -15.985 4.204 -2.685 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.363 2.481 -0.256 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -16.059 2.000 -1.914 1.00 0.56 H new ATOM 206 N GLU A 15 -13.328 3.733 1.476 1.00 0.34 N ATOM 207 CA GLU A 15 -12.622 3.886 2.739 1.00 0.38 C ATOM 208 C GLU A 15 -11.255 3.203 2.694 1.00 0.32 C ATOM 209 O GLU A 15 -10.215 3.849 2.842 1.00 0.39 O ATOM 210 CB GLU A 15 -13.453 3.303 3.874 1.00 0.53 C ATOM 211 CG GLU A 15 -14.765 4.028 4.106 1.00 0.69 C ATOM 212 CD GLU A 15 -14.578 5.500 4.410 1.00 1.65 C ATOM 213 OE1 GLU A 15 -14.031 5.826 5.482 1.00 1.97 O ATOM 214 OE2 GLU A 15 -14.992 6.337 3.583 1.00 2.44 O ATOM 0 H GLU A 15 -14.167 3.156 1.533 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.466 4.951 2.912 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -13.661 2.255 3.659 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -12.866 3.330 4.792 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -15.395 3.922 3.223 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.294 3.555 4.933 1.00 0.69 H new ATOM 221 N LYS A 16 -11.269 1.897 2.461 1.00 0.27 N ATOM 222 CA LYS A 16 -10.056 1.090 2.519 1.00 0.26 C ATOM 223 C LYS A 16 -9.167 1.367 1.312 1.00 0.19 C ATOM 224 O LYS A 16 -7.944 1.276 1.392 1.00 0.25 O ATOM 225 CB LYS A 16 -10.426 -0.393 2.582 1.00 0.30 C ATOM 226 CG LYS A 16 -9.287 -1.304 3.018 1.00 0.44 C ATOM 227 CD LYS A 16 -8.826 -0.989 4.432 1.00 1.16 C ATOM 228 CE LYS A 16 -7.793 -1.992 4.924 1.00 1.17 C ATOM 229 NZ LYS A 16 -8.371 -3.349 5.129 1.00 1.80 N ATOM 0 H LYS A 16 -12.112 1.371 2.229 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.499 1.356 3.417 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.261 -0.518 3.272 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.774 -0.711 1.599 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -9.611 -2.343 2.964 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -8.449 -1.195 2.329 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -8.401 0.015 4.461 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -9.684 -0.992 5.104 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -6.978 -2.053 4.203 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -7.364 -1.637 5.861 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -7.876 -3.822 5.912 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -9.382 -3.265 5.358 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -8.259 -3.909 4.260 1.00 1.80 H new ATOM 243 N LEU A 17 -9.797 1.715 0.202 1.00 0.14 N ATOM 244 CA LEU A 17 -9.089 2.066 -1.017 1.00 0.13 C ATOM 245 C LEU A 17 -8.200 3.285 -0.793 1.00 0.15 C ATOM 246 O LEU A 17 -7.033 3.294 -1.181 1.00 0.19 O ATOM 247 CB LEU A 17 -10.106 2.349 -2.121 1.00 0.18 C ATOM 248 CG LEU A 17 -9.531 2.739 -3.481 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.730 1.598 -4.087 1.00 0.30 C ATOM 250 CD2 LEU A 17 -10.649 3.155 -4.416 1.00 0.36 C ATOM 0 H LEU A 17 -10.813 1.762 0.121 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.450 1.234 -1.312 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.726 1.462 -2.252 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.764 3.150 -1.784 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.855 3.582 -3.337 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -8.333 1.906 -5.055 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.906 1.339 -3.423 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -9.376 0.730 -4.219 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -10.230 3.432 -5.384 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -11.343 2.325 -4.545 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -11.179 4.008 -3.993 1.00 0.36 H new ATOM 262 N ALA A 18 -8.755 4.310 -0.154 1.00 0.16 N ATOM 263 CA ALA A 18 -7.997 5.517 0.155 1.00 0.21 C ATOM 264 C ALA A 18 -6.899 5.208 1.161 1.00 0.20 C ATOM 265 O ALA A 18 -5.787 5.726 1.060 1.00 0.23 O ATOM 266 CB ALA A 18 -8.915 6.602 0.689 1.00 0.27 C ATOM 0 H ALA A 18 -9.725 4.329 0.159 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.536 5.879 -0.764 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -8.331 7.495 0.914 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.670 6.841 -0.060 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.404 6.250 1.597 1.00 0.27 H new ATOM 272 N LYS A 19 -7.216 4.347 2.121 1.00 0.19 N ATOM 273 CA LYS A 19 -6.237 3.912 3.107 1.00 0.22 C ATOM 274 C LYS A 19 -5.083 3.207 2.401 1.00 0.22 C ATOM 275 O LYS A 19 -3.919 3.438 2.719 1.00 0.27 O ATOM 276 CB LYS A 19 -6.900 2.989 4.144 1.00 0.29 C ATOM 277 CG LYS A 19 -6.018 2.644 5.343 1.00 0.43 C ATOM 278 CD LYS A 19 -4.993 1.569 5.012 1.00 1.34 C ATOM 279 CE LYS A 19 -4.009 1.352 6.149 1.00 1.73 C ATOM 280 NZ LYS A 19 -4.679 0.851 7.378 1.00 2.54 N ATOM 0 H LYS A 19 -8.143 3.937 2.237 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.843 4.779 3.636 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.812 3.465 4.505 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.198 2.064 3.650 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -5.503 3.542 5.683 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -6.645 2.304 6.167 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -5.507 0.633 4.794 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -4.449 1.852 4.111 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -3.245 0.640 5.836 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -3.499 2.289 6.371 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -3.963 0.636 8.101 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -5.329 1.578 7.740 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -5.215 -0.012 7.154 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.423 2.365 1.431 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.433 1.642 0.641 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.133 0.692 -0.336 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.184 -0.077 -1.226 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.082 0.209 -2.581 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.208 -0.485 -3.392 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.414 -1.486 -2.852 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.521 -2.202 -3.641 1.00 0.48 O HETATM 302 CM 0A1 A 20 -1.547 -1.750 -5.002 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.503 -1.782 -1.510 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.381 -1.080 -0.707 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.541 2.614 -0.122 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.320 2.473 -0.131 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -2.550 -1.880 -5.409 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -1.274 -0.696 -5.040 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -0.837 -2.330 -5.592 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.738 -0.015 0.231 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.816 1.267 -0.961 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.418 2.194 1.282 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -1.882 -2.569 -1.082 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.142 -0.247 -4.454 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.443 -1.320 0.355 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -4.703 0.995 -3.011 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.808 1.059 1.318 1.00 0.22 H new ATOM 318 N GLN A 21 -4.161 3.615 -0.738 1.00 0.21 N ATOM 319 CA GLN A 21 -3.431 4.625 -1.498 1.00 0.26 C ATOM 320 C GLN A 21 -2.437 5.356 -0.610 1.00 0.29 C ATOM 321 O GLN A 21 -1.290 5.593 -0.996 1.00 0.34 O ATOM 322 CB GLN A 21 -4.411 5.634 -2.098 1.00 0.27 C ATOM 323 CG GLN A 21 -5.328 5.034 -3.143 1.00 0.30 C ATOM 324 CD GLN A 21 -6.377 6.008 -3.640 1.00 1.32 C ATOM 325 OE1 GLN A 21 -6.162 7.221 -3.660 1.00 1.99 O ATOM 326 NE2 GLN A 21 -7.517 5.483 -4.053 1.00 1.78 N ATOM 0 H GLN A 21 -5.172 3.749 -0.726 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.885 4.122 -2.296 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -5.015 6.062 -1.298 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.849 6.453 -2.546 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -4.731 4.689 -3.987 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.823 4.158 -2.724 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -7.655 4.473 -4.020 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -8.259 6.088 -4.405 1.00 1.78 H new ATOM 335 N ALA A 22 -2.888 5.700 0.583 1.00 0.27 N ATOM 336 CA ALA A 22 -2.062 6.423 1.536 1.00 0.33 C ATOM 337 C ALA A 22 -1.006 5.515 2.162 1.00 0.31 C ATOM 338 O ALA A 22 0.078 5.968 2.532 1.00 0.34 O ATOM 339 CB ALA A 22 -2.932 7.042 2.614 1.00 0.38 C ATOM 0 H ALA A 22 -3.828 5.489 0.917 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.541 7.215 0.998 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.304 7.581 3.323 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.640 7.733 2.157 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.478 6.256 3.137 1.00 0.38 H new ATOM 345 N ASP A 23 -1.315 4.232 2.276 1.00 0.28 N ATOM 346 CA ASP A 23 -0.387 3.281 2.879 1.00 0.28 C ATOM 347 C ASP A 23 0.708 2.916 1.888 1.00 0.24 C ATOM 348 O ASP A 23 1.813 2.533 2.275 1.00 0.24 O ATOM 349 CB ASP A 23 -1.119 2.026 3.353 1.00 0.30 C ATOM 350 CG ASP A 23 -0.284 1.212 4.320 1.00 0.36 C ATOM 351 OD1 ASP A 23 0.162 1.777 5.342 1.00 0.57 O ATOM 352 OD2 ASP A 23 -0.088 0.004 4.080 1.00 0.55 O ATOM 0 H ASP A 23 -2.196 3.825 1.961 1.00 0.28 H new ATOM 0 HA ASP A 23 0.069 3.753 3.749 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -2.054 2.312 3.834 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.379 1.411 2.491 1.00 0.30 H new ATOM 357 N LEU A 24 0.403 3.066 0.606 1.00 0.24 N ATOM 358 CA LEU A 24 1.400 2.886 -0.439 1.00 0.22 C ATOM 359 C LEU A 24 2.518 3.900 -0.278 1.00 0.23 C ATOM 360 O LEU A 24 3.667 3.619 -0.599 1.00 0.22 O ATOM 361 CB LEU A 24 0.775 3.027 -1.824 1.00 0.26 C ATOM 362 CG LEU A 24 -0.130 1.875 -2.251 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.700 2.140 -3.631 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.636 0.563 -2.237 1.00 0.27 C ATOM 0 H LEU A 24 -0.527 3.312 0.265 1.00 0.24 H new ATOM 0 HA LEU A 24 1.808 1.880 -0.344 1.00 0.22 H new ATOM 0 HB2 LEU A 24 0.197 3.951 -1.851 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.575 3.130 -2.557 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.954 1.799 -1.542 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.344 1.311 -3.924 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.281 3.062 -3.614 1.00 0.32 H new ATOM 0 HD13 LEU A 24 0.115 2.238 -4.349 1.00 0.32 H new ATOM 0 HD21 LEU A 24 -0.025 -0.248 -2.544 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.478 0.626 -2.927 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.005 0.368 -1.230 1.00 0.27 H new ATOM 376 N ALA A 25 2.177 5.073 0.244 1.00 0.26 N ATOM 377 CA ALA A 25 3.163 6.118 0.484 1.00 0.30 C ATOM 378 C ALA A 25 4.189 5.670 1.516 1.00 0.28 C ATOM 379 O ALA A 25 5.302 6.194 1.574 1.00 0.33 O ATOM 380 CB ALA A 25 2.482 7.402 0.931 1.00 0.37 C ATOM 0 H ALA A 25 1.224 5.323 0.509 1.00 0.26 H new ATOM 0 HA ALA A 25 3.686 6.312 -0.452 1.00 0.30 H new ATOM 0 HB1 ALA A 25 3.234 8.171 1.106 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.793 7.737 0.156 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.930 7.219 1.853 1.00 0.37 H new ATOM 386 N LYS A 26 3.804 4.698 2.326 1.00 0.26 N ATOM 387 CA LYS A 26 4.694 4.122 3.318 1.00 0.28 C ATOM 388 C LYS A 26 5.453 2.948 2.708 1.00 0.22 C ATOM 389 O LYS A 26 6.680 2.861 2.806 1.00 0.22 O ATOM 390 CB LYS A 26 3.895 3.636 4.528 1.00 0.38 C ATOM 391 CG LYS A 26 2.958 4.676 5.121 1.00 0.49 C ATOM 392 CD LYS A 26 2.198 4.106 6.308 1.00 1.26 C ATOM 393 CE LYS A 26 1.184 5.092 6.863 1.00 1.78 C ATOM 394 NZ LYS A 26 0.106 5.394 5.886 1.00 2.48 N ATOM 0 H LYS A 26 2.870 4.288 2.314 1.00 0.26 H new ATOM 0 HA LYS A 26 5.400 4.887 3.641 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.311 2.763 4.236 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.591 3.310 5.300 1.00 0.38 H new ATOM 0 HG2 LYS A 26 3.529 5.549 5.435 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.254 5.013 4.360 1.00 0.49 H new ATOM 0 HD2 LYS A 26 1.687 3.192 6.006 1.00 1.26 H new ATOM 0 HD3 LYS A 26 2.904 3.832 7.092 1.00 1.26 H new ATOM 0 HE2 LYS A 26 0.744 4.685 7.773 1.00 1.78 H new ATOM 0 HE3 LYS A 26 1.691 6.016 7.140 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 -0.573 6.057 6.312 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 0.520 5.822 5.033 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 -0.385 4.514 5.628 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.704 2.054 2.072 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.268 0.852 1.466 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.146 -0.028 0.902 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.641 -1.211 0.097 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.414 -1.287 -1.271 1.00 1.04 C HETATM 413 CE1 0A1 A 27 4.872 -2.358 -2.013 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.569 -3.373 -1.392 1.00 0.33 C HETATM 415 OH 0A1 A 27 6.025 -4.445 -2.150 1.00 0.42 O HETATM 416 CM 0A1 A 27 6.596 -5.462 -1.315 1.00 0.78 C HETATM 417 CE2 0A1 A 27 5.806 -3.316 -0.031 1.00 1.02 C HETATM 418 CD2 0A1 A 27 5.344 -2.243 0.700 1.00 1.06 C HETATM 419 C 0A1 A 27 6.261 1.195 0.362 1.00 0.15 C HETATM 420 O 0A1 A 27 7.417 0.775 0.400 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 7.436 -5.047 -0.758 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 5.842 -5.825 -0.617 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 6.944 -6.288 -1.935 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.534 -0.393 1.727 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.500 0.583 0.272 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.694 2.200 2.072 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 6.356 -4.117 0.462 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 4.683 -2.401 -3.086 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 5.535 -2.205 1.772 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 3.865 -0.487 -1.768 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.804 0.307 2.243 1.00 0.19 H new ATOM 432 N GLN A 28 5.807 1.973 -0.611 1.00 0.15 N ATOM 433 CA GLN A 28 6.608 2.290 -1.785 1.00 0.22 C ATOM 434 C GLN A 28 7.844 3.104 -1.426 1.00 0.27 C ATOM 435 O GLN A 28 8.840 3.072 -2.147 1.00 0.36 O ATOM 436 CB GLN A 28 5.766 3.041 -2.815 1.00 0.27 C ATOM 437 CG GLN A 28 4.611 2.217 -3.356 1.00 0.37 C ATOM 438 CD GLN A 28 3.787 2.966 -4.381 1.00 0.45 C ATOM 439 OE1 GLN A 28 3.652 4.188 -4.320 1.00 0.72 O ATOM 440 NE2 GLN A 28 3.242 2.240 -5.339 1.00 0.38 N ATOM 0 H GLN A 28 4.880 2.399 -0.609 1.00 0.15 H new ATOM 0 HA GLN A 28 6.946 1.347 -2.214 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.374 3.951 -2.361 1.00 0.27 H new ATOM 0 HB3 GLN A 28 6.405 3.348 -3.643 1.00 0.27 H new ATOM 0 HG2 GLN A 28 5.001 1.304 -3.807 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.968 1.915 -2.530 1.00 0.37 H new ATOM 0 HE21 GLN A 28 3.378 1.229 -5.353 1.00 0.38 H new ATOM 0 HE22 GLN A 28 2.685 2.690 -6.065 1.00 0.38 H new ATOM 449 N LYS A 29 7.780 3.829 -0.316 1.00 0.26 N ATOM 450 CA LYS A 29 8.901 4.626 0.133 1.00 0.36 C ATOM 451 C LYS A 29 10.077 3.733 0.508 1.00 0.43 C ATOM 452 O LYS A 29 11.172 3.863 -0.046 1.00 0.55 O ATOM 453 CB LYS A 29 8.488 5.484 1.324 1.00 0.38 C ATOM 454 CG LYS A 29 9.523 6.523 1.689 1.00 0.53 C ATOM 455 CD LYS A 29 9.088 7.351 2.885 1.00 0.84 C ATOM 456 CE LYS A 29 10.065 8.480 3.171 1.00 1.50 C ATOM 457 NZ LYS A 29 10.131 9.452 2.049 1.00 2.36 N ATOM 0 H LYS A 29 6.959 3.878 0.287 1.00 0.26 H new ATOM 0 HA LYS A 29 9.212 5.279 -0.682 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.545 5.982 1.097 1.00 0.38 H new ATOM 0 HB3 LYS A 29 8.309 4.839 2.185 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.470 6.031 1.912 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.697 7.179 0.836 1.00 0.53 H new ATOM 0 HD2 LYS A 29 8.097 7.765 2.700 1.00 0.84 H new ATOM 0 HD3 LYS A 29 9.007 6.709 3.762 1.00 0.84 H new ATOM 0 HE2 LYS A 29 9.766 8.997 4.083 1.00 1.50 H new ATOM 0 HE3 LYS A 29 11.057 8.065 3.351 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 10.568 10.336 2.381 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 10.701 9.052 1.277 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 9.170 9.649 1.703 1.00 2.36 H new ATOM 471 N ASP A 30 9.844 2.821 1.447 1.00 0.41 N ATOM 472 CA ASP A 30 10.876 1.879 1.869 1.00 0.52 C ATOM 473 C ASP A 30 11.240 0.952 0.716 1.00 0.49 C ATOM 474 O ASP A 30 12.397 0.570 0.554 1.00 0.61 O ATOM 475 CB ASP A 30 10.406 1.059 3.076 1.00 0.57 C ATOM 476 CG ASP A 30 11.503 0.171 3.643 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.679 -0.964 3.153 1.00 0.75 O ATOM 478 OD2 ASP A 30 12.192 0.603 4.596 1.00 0.94 O ATOM 0 H ASP A 30 8.952 2.714 1.929 1.00 0.41 H new ATOM 0 HA ASP A 30 11.759 2.446 2.164 1.00 0.52 H new ATOM 0 HB2 ASP A 30 10.052 1.735 3.854 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.558 0.440 2.782 1.00 0.57 H new ATOM 483 N LEU A 31 10.243 0.615 -0.098 1.00 0.37 N ATOM 484 CA LEU A 31 10.449 -0.261 -1.241 1.00 0.41 C ATOM 485 C LEU A 31 11.404 0.374 -2.247 1.00 0.58 C ATOM 486 O LEU A 31 12.256 -0.308 -2.814 1.00 0.65 O ATOM 487 CB LEU A 31 9.115 -0.570 -1.924 1.00 0.39 C ATOM 488 CG LEU A 31 9.165 -1.654 -3.003 1.00 0.55 C ATOM 489 CD1 LEU A 31 9.332 -3.030 -2.378 1.00 1.16 C ATOM 490 CD2 LEU A 31 7.915 -1.607 -3.862 1.00 1.33 C ATOM 0 H LEU A 31 9.282 0.938 0.016 1.00 0.37 H new ATOM 0 HA LEU A 31 10.889 -1.189 -0.877 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.398 -0.873 -1.161 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.735 0.348 -2.372 1.00 0.39 H new ATOM 0 HG LEU A 31 10.029 -1.462 -3.639 1.00 0.55 H new ATOM 0 HD11 LEU A 31 9.365 -3.785 -3.164 1.00 1.16 H new ATOM 0 HD12 LEU A 31 10.260 -3.060 -1.807 1.00 1.16 H new ATOM 0 HD13 LEU A 31 8.491 -3.233 -1.715 1.00 1.16 H new ATOM 0 HD21 LEU A 31 7.968 -2.385 -4.624 1.00 1.33 H new ATOM 0 HD22 LEU A 31 7.037 -1.771 -3.237 1.00 1.33 H new ATOM 0 HD23 LEU A 31 7.841 -0.632 -4.343 1.00 1.33 H new ATOM 502 N ALA A 32 11.257 1.676 -2.467 1.00 0.66 N ATOM 503 CA ALA A 32 12.131 2.402 -3.382 1.00 0.86 C ATOM 504 C ALA A 32 13.568 2.394 -2.878 1.00 0.94 C ATOM 505 O ALA A 32 14.512 2.310 -3.661 1.00 1.08 O ATOM 506 CB ALA A 32 11.643 3.830 -3.569 1.00 0.96 C ATOM 0 H ALA A 32 10.540 2.251 -2.024 1.00 0.66 H new ATOM 0 HA ALA A 32 12.104 1.898 -4.348 1.00 0.86 H new ATOM 0 HB1 ALA A 32 12.308 4.355 -4.255 1.00 0.96 H new ATOM 0 HB2 ALA A 32 10.633 3.819 -3.980 1.00 0.96 H new ATOM 0 HB3 ALA A 32 11.637 4.341 -2.606 1.00 0.96 H new ATOM 512 N ASP A 33 13.722 2.469 -1.562 1.00 0.91 N ATOM 513 CA ASP A 33 15.039 2.423 -0.942 1.00 1.06 C ATOM 514 C ASP A 33 15.599 1.010 -1.027 1.00 1.02 C ATOM 515 O ASP A 33 16.788 0.808 -1.276 1.00 1.18 O ATOM 516 CB ASP A 33 14.959 2.869 0.521 1.00 1.12 C ATOM 517 CG ASP A 33 16.319 2.918 1.188 1.00 1.31 C ATOM 518 OD1 ASP A 33 16.909 4.018 1.271 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.807 1.860 1.637 1.00 1.38 O ATOM 0 H ASP A 33 12.949 2.562 -0.903 1.00 0.91 H new ATOM 0 HA ASP A 33 15.702 3.105 -1.475 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.497 3.855 0.572 1.00 1.12 H new ATOM 0 HB3 ASP A 33 14.313 2.185 1.071 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.718 0.037 -0.827 1.00 0.84 N HETATM 525 CA 0A1 A 34 15.073 -1.371 -0.913 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.875 -2.231 -0.496 1.00 0.66 C HETATM 527 CG 0A1 A 34 14.132 -3.717 -0.564 1.00 0.70 C HETATM 528 CD1 0A1 A 34 13.422 -4.525 -1.441 1.00 1.27 C HETATM 529 CE1 0A1 A 34 13.665 -5.883 -1.513 1.00 1.35 C HETATM 530 CZ 0A1 A 34 14.628 -6.451 -0.705 1.00 0.94 C HETATM 531 OH 0A1 A 34 14.866 -7.820 -0.792 1.00 1.11 O HETATM 532 CM 0A1 A 34 15.603 -8.290 0.347 1.00 1.53 C HETATM 533 CE2 0A1 A 34 15.346 -5.661 0.177 1.00 1.52 C HETATM 534 CD2 0A1 A 34 15.096 -4.307 0.240 1.00 1.45 C HETATM 535 C 0A1 A 34 15.529 -1.740 -2.327 1.00 0.88 C HETATM 536 O 0A1 A 34 16.375 -2.614 -2.510 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 16.561 -7.773 0.399 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 15.034 -8.092 1.255 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 15.774 -9.362 0.252 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 13.589 -1.968 0.523 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 13.027 -1.990 -1.137 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.783 0.310 -0.523 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 16.105 -6.108 0.819 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 13.097 -6.504 -2.206 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 15.666 -3.689 0.934 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 12.661 -4.081 -2.083 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.905 -1.561 -0.235 1.00 0.82 H new HETATM 548 N NH2 A 35 14.976 -1.064 -3.326 1.00 1.14 N TER 551 NH2 A 35