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 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 Single : A 3 THR OG1 : rot 180:sc= 0.058 USER MOD Single : A 4 LYS NZ :NH3+ 161:sc= -0.102 (180deg=-0.521) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 155:sc= 0.882 (180deg=-0.482) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 165:sc= -0.0425 (180deg=-0.274) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0876 X(o=-0.088,f=-0.54) USER MOD Single : A 26 LYS NZ :NH3+ -165:sc= -0.0304 (180deg=-0.294) USER MOD Single : A 28 GLN : amide:sc= -0.394 K(o=-0.39,f=-1.3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.602 -6.978 2.763 1.00 0.95 C HETATM 2 O ACE A 0 12.827 -5.881 3.279 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.410 -8.186 3.142 1.00 1.17 C HETATM 0 H1 ACE A 0 12.751 -8.950 3.554 1.00 1.17 H new HETATM 0 H2 ACE A 0 13.913 -8.579 2.259 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.153 -7.907 3.889 1.00 1.17 H new ATOM 7 N PRO A 1 11.638 -7.150 1.846 1.00 0.84 N ATOM 8 CA PRO A 1 10.697 -6.092 1.489 1.00 0.69 C ATOM 9 C PRO A 1 9.801 -5.713 2.666 1.00 0.57 C ATOM 10 O PRO A 1 9.547 -6.537 3.550 1.00 0.60 O ATOM 11 CB PRO A 1 9.851 -6.708 0.372 1.00 0.75 C ATOM 12 CG PRO A 1 10.586 -7.918 -0.084 1.00 0.91 C ATOM 13 CD PRO A 1 11.379 -8.394 1.098 1.00 0.97 C ATOM 0 HA PRO A 1 11.212 -5.178 1.192 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.857 -6.970 0.735 1.00 0.75 H new ATOM 0 HB3 PRO A 1 9.715 -6.003 -0.448 1.00 0.75 H new ATOM 0 HG2 PRO A 1 9.894 -8.688 -0.425 1.00 0.91 H new ATOM 0 HG3 PRO A 1 11.241 -7.683 -0.923 1.00 0.91 H new ATOM 0 HD2 PRO A 1 10.820 -9.115 1.695 1.00 0.97 H new ATOM 0 HD3 PRO A 1 12.305 -8.882 0.793 1.00 0.97 H new ATOM 21 N PRO A 2 9.301 -4.472 2.693 1.00 0.51 N ATOM 22 CA PRO A 2 8.399 -4.013 3.748 1.00 0.47 C ATOM 23 C PRO A 2 7.034 -4.687 3.643 1.00 0.42 C ATOM 24 O PRO A 2 6.729 -5.331 2.634 1.00 0.43 O ATOM 25 CB PRO A 2 8.277 -2.503 3.502 1.00 0.50 C ATOM 26 CG PRO A 2 9.317 -2.164 2.487 1.00 0.55 C ATOM 27 CD PRO A 2 9.561 -3.420 1.706 1.00 0.56 C ATOM 0 HA PRO A 2 8.773 -4.252 4.744 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.281 -2.246 3.141 1.00 0.50 H new ATOM 0 HB3 PRO A 2 8.435 -1.944 4.424 1.00 0.50 H new ATOM 0 HG2 PRO A 2 8.977 -1.359 1.835 1.00 0.55 H new ATOM 0 HG3 PRO A 2 10.233 -1.820 2.967 1.00 0.55 H new ATOM 0 HD2 PRO A 2 8.895 -3.498 0.847 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.581 -3.467 1.324 1.00 0.56 H new ATOM 35 N THR A 3 6.222 -4.540 4.679 1.00 0.45 N ATOM 36 CA THR A 3 4.908 -5.157 4.718 1.00 0.45 C ATOM 37 C THR A 3 3.956 -4.519 3.707 1.00 0.38 C ATOM 38 O THR A 3 3.282 -3.531 4.003 1.00 0.44 O ATOM 39 CB THR A 3 4.307 -5.083 6.134 1.00 0.57 C ATOM 40 OG1 THR A 3 4.663 -3.838 6.756 1.00 0.63 O ATOM 41 CG2 THR A 3 4.795 -6.240 6.993 1.00 0.70 C ATOM 0 H THR A 3 6.454 -3.994 5.509 1.00 0.45 H new ATOM 0 HA THR A 3 5.035 -6.205 4.446 1.00 0.45 H new ATOM 0 HB THR A 3 3.223 -5.149 6.046 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.275 -3.799 7.655 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.356 -6.165 7.988 1.00 0.70 H new ATOM 0 HG22 THR A 3 4.497 -7.184 6.536 1.00 0.70 H new ATOM 0 HG23 THR A 3 5.881 -6.202 7.072 1.00 0.70 H new ATOM 49 N LYS A 4 3.951 -5.070 2.498 1.00 0.36 N ATOM 50 CA LYS A 4 3.056 -4.624 1.443 1.00 0.32 C ATOM 51 C LYS A 4 1.594 -4.750 1.872 1.00 0.30 C ATOM 52 O LYS A 4 1.172 -5.784 2.399 1.00 0.37 O ATOM 53 CB LYS A 4 3.312 -5.399 0.135 1.00 0.40 C ATOM 54 CG LYS A 4 3.014 -6.901 0.175 1.00 0.54 C ATOM 55 CD LYS A 4 4.043 -7.685 0.983 1.00 0.91 C ATOM 56 CE LYS A 4 3.882 -9.184 0.793 1.00 1.42 C ATOM 57 NZ LYS A 4 4.079 -9.597 -0.621 1.00 1.96 N ATOM 0 H LYS A 4 4.566 -5.836 2.225 1.00 0.36 H new ATOM 0 HA LYS A 4 3.262 -3.570 1.256 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.709 -4.950 -0.654 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.356 -5.263 -0.146 1.00 0.40 H new ATOM 0 HG2 LYS A 4 2.024 -7.059 0.604 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.986 -7.289 -0.843 1.00 0.54 H new ATOM 0 HD2 LYS A 4 5.047 -7.386 0.682 1.00 0.91 H new ATOM 0 HD3 LYS A 4 3.940 -7.439 2.040 1.00 0.91 H new ATOM 0 HE2 LYS A 4 4.599 -9.707 1.425 1.00 1.42 H new ATOM 0 HE3 LYS A 4 2.887 -9.485 1.122 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 4.280 -10.617 -0.660 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 3.217 -9.393 -1.166 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 4.878 -9.071 -1.028 1.00 1.96 H new ATOM 71 N PRO A 5 0.813 -3.682 1.661 1.00 0.29 N ATOM 72 CA PRO A 5 -0.594 -3.633 2.064 1.00 0.33 C ATOM 73 C PRO A 5 -1.466 -4.604 1.275 1.00 0.33 C ATOM 74 O PRO A 5 -1.162 -4.941 0.126 1.00 0.42 O ATOM 75 CB PRO A 5 -1.005 -2.188 1.770 1.00 0.38 C ATOM 76 CG PRO A 5 -0.031 -1.695 0.758 1.00 0.44 C ATOM 77 CD PRO A 5 1.251 -2.434 1.009 1.00 0.36 C ATOM 0 HA PRO A 5 -0.722 -3.923 3.107 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -2.025 -2.140 1.389 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -0.974 -1.580 2.674 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.394 -1.880 -0.253 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.116 -0.619 0.852 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.786 -2.634 0.081 1.00 0.36 H new ATOM 0 HD3 PRO A 5 1.924 -1.863 1.649 1.00 0.36 H new ATOM 85 N THR A 6 -2.537 -5.061 1.907 1.00 0.41 N ATOM 86 CA THR A 6 -3.478 -5.964 1.270 1.00 0.48 C ATOM 87 C THR A 6 -4.151 -5.298 0.072 1.00 0.36 C ATOM 88 O THR A 6 -4.567 -4.141 0.139 1.00 0.34 O ATOM 89 CB THR A 6 -4.549 -6.458 2.268 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.532 -7.262 1.599 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.229 -5.292 2.973 1.00 0.74 C ATOM 0 H THR A 6 -2.775 -4.817 2.868 1.00 0.41 H new ATOM 0 HA THR A 6 -2.911 -6.826 0.919 1.00 0.48 H new ATOM 0 HB THR A 6 -4.042 -7.065 3.018 1.00 0.68 H new ATOM 0 HG1 THR A 6 -6.201 -7.567 2.247 1.00 0.79 H new ATOM 0 HG21 THR A 6 -5.977 -5.673 3.668 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.485 -4.714 3.521 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.713 -4.652 2.235 1.00 0.74 H new ATOM 99 N LYS A 7 -4.233 -6.033 -1.025 1.00 0.36 N ATOM 100 CA LYS A 7 -4.836 -5.522 -2.241 1.00 0.30 C ATOM 101 C LYS A 7 -6.353 -5.468 -2.097 1.00 0.28 C ATOM 102 O LYS A 7 -6.982 -6.464 -1.730 1.00 0.37 O ATOM 103 CB LYS A 7 -4.444 -6.412 -3.423 1.00 0.38 C ATOM 104 CG LYS A 7 -2.940 -6.533 -3.608 1.00 0.52 C ATOM 105 CD LYS A 7 -2.310 -5.180 -3.874 1.00 0.64 C ATOM 106 CE LYS A 7 -0.798 -5.269 -3.991 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.207 -3.992 -4.473 1.00 1.68 N ATOM 0 H LYS A 7 -3.887 -6.990 -1.096 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.472 -4.511 -2.422 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -4.867 -7.406 -3.277 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -4.885 -6.009 -4.335 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.496 -6.975 -2.716 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -2.726 -7.206 -4.438 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.721 -4.763 -4.794 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.571 -4.494 -3.069 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.372 -5.523 -3.020 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.533 -6.074 -4.676 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.780 -3.924 -4.153 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.237 -3.966 -5.512 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -0.751 -3.192 -4.091 1.00 1.68 H new ATOM 121 N PRO A 8 -6.962 -4.306 -2.376 1.00 0.30 N ATOM 122 CA PRO A 8 -8.406 -4.135 -2.295 1.00 0.36 C ATOM 123 C PRO A 8 -9.124 -4.714 -3.508 1.00 0.28 C ATOM 124 O PRO A 8 -9.106 -4.130 -4.595 1.00 0.35 O ATOM 125 CB PRO A 8 -8.602 -2.612 -2.234 1.00 0.55 C ATOM 126 CG PRO A 8 -7.239 -2.002 -2.260 1.00 0.73 C ATOM 127 CD PRO A 8 -6.298 -3.057 -2.769 1.00 0.37 C ATOM 0 HA PRO A 8 -8.822 -4.658 -1.434 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.198 -2.264 -3.078 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -9.136 -2.327 -1.328 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.221 -1.124 -2.906 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -6.945 -1.671 -1.264 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -6.165 -2.993 -3.849 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.309 -2.967 -2.320 1.00 0.37 H new ATOM 135 N GLY A 9 -9.720 -5.880 -3.322 1.00 0.31 N ATOM 136 CA GLY A 9 -10.520 -6.482 -4.363 1.00 0.37 C ATOM 137 C GLY A 9 -11.994 -6.268 -4.124 1.00 0.47 C ATOM 138 O GLY A 9 -12.648 -5.498 -4.826 1.00 0.51 O ATOM 0 H GLY A 9 -9.662 -6.423 -2.461 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.242 -6.058 -5.328 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -10.310 -7.550 -4.412 1.00 0.37 H new ATOM 142 N ASP A 10 -12.511 -6.939 -3.112 1.00 0.62 N ATOM 143 CA ASP A 10 -13.918 -6.811 -2.747 1.00 0.82 C ATOM 144 C ASP A 10 -14.115 -5.655 -1.782 1.00 0.85 C ATOM 145 O ASP A 10 -15.151 -4.994 -1.777 1.00 1.09 O ATOM 146 CB ASP A 10 -14.435 -8.109 -2.123 1.00 1.05 C ATOM 147 CG ASP A 10 -15.907 -8.036 -1.769 1.00 1.81 C ATOM 148 OD1 ASP A 10 -16.231 -7.892 -0.573 1.00 2.41 O ATOM 149 OD2 ASP A 10 -16.746 -8.122 -2.686 1.00 2.32 O ATOM 0 H ASP A 10 -11.980 -7.581 -2.524 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.487 -6.611 -3.655 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -14.272 -8.933 -2.818 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.859 -8.331 -1.225 1.00 1.05 H new ATOM 154 N ASN A 11 -13.090 -5.397 -0.995 1.00 0.71 N ATOM 155 CA ASN A 11 -13.120 -4.327 -0.006 1.00 0.81 C ATOM 156 C ASN A 11 -12.562 -3.049 -0.613 1.00 0.62 C ATOM 157 O ASN A 11 -12.132 -2.145 0.097 1.00 0.71 O ATOM 158 CB ASN A 11 -12.317 -4.713 1.239 1.00 1.00 C ATOM 159 CG ASN A 11 -12.856 -5.955 1.924 1.00 1.72 C ATOM 160 OD1 ASN A 11 -12.422 -7.073 1.651 1.00 2.31 O ATOM 161 ND2 ASN A 11 -13.805 -5.769 2.825 1.00 2.49 N ATOM 0 H ASN A 11 -12.214 -5.918 -1.019 1.00 0.71 H new ATOM 0 HA ASN A 11 -14.155 -4.161 0.294 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -11.277 -4.881 0.958 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -12.326 -3.882 1.944 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -14.202 -6.568 3.320 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -14.140 -4.827 3.025 1.00 2.49 H new ATOM 168 N ALA A 12 -12.589 -2.989 -1.939 1.00 0.42 N ATOM 169 CA ALA A 12 -11.994 -1.892 -2.697 1.00 0.31 C ATOM 170 C ALA A 12 -12.823 -0.609 -2.631 1.00 0.32 C ATOM 171 O ALA A 12 -12.788 0.210 -3.549 1.00 0.40 O ATOM 172 CB ALA A 12 -11.821 -2.315 -4.140 1.00 0.32 C ATOM 0 H ALA A 12 -13.026 -3.703 -2.522 1.00 0.42 H new ATOM 0 HA ALA A 12 -11.027 -1.670 -2.245 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.377 -1.498 -4.708 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.168 -3.187 -4.188 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.793 -2.566 -4.565 1.00 0.32 H new ATOM 178 N THR A 13 -13.546 -0.431 -1.546 1.00 0.36 N ATOM 179 CA THR A 13 -14.312 0.783 -1.331 1.00 0.43 C ATOM 180 C THR A 13 -13.366 1.944 -1.062 1.00 0.33 C ATOM 181 O THR A 13 -12.260 1.731 -0.567 1.00 0.24 O ATOM 182 CB THR A 13 -15.274 0.626 -0.140 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.554 0.155 1.006 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.399 -0.339 -0.475 1.00 0.74 C ATOM 0 H THR A 13 -13.621 -1.115 -0.793 1.00 0.36 H new ATOM 0 HA THR A 13 -14.898 0.979 -2.229 1.00 0.43 H new ATOM 0 HB THR A 13 -15.712 1.600 0.080 1.00 0.56 H new ATOM 0 HG1 THR A 13 -15.170 0.058 1.762 1.00 0.59 H new ATOM 0 HG21 THR A 13 -17.065 -0.433 0.383 1.00 0.74 H new ATOM 0 HG22 THR A 13 -16.959 0.038 -1.330 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.980 -1.316 -0.718 1.00 0.74 H new ATOM 192 N PRO A 14 -13.774 3.182 -1.386 1.00 0.40 N ATOM 193 CA PRO A 14 -12.952 4.378 -1.149 1.00 0.38 C ATOM 194 C PRO A 14 -12.460 4.476 0.295 1.00 0.30 C ATOM 195 O PRO A 14 -11.434 5.098 0.572 1.00 0.32 O ATOM 196 CB PRO A 14 -13.902 5.529 -1.474 1.00 0.52 C ATOM 197 CG PRO A 14 -14.898 4.956 -2.417 1.00 0.68 C ATOM 198 CD PRO A 14 -15.061 3.513 -2.028 1.00 0.56 C ATOM 0 HA PRO A 14 -12.044 4.373 -1.752 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.385 5.908 -0.573 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -13.368 6.365 -1.925 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -15.848 5.487 -2.350 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -14.555 5.045 -3.448 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -15.898 3.374 -1.344 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.250 2.882 -2.896 1.00 0.56 H new ATOM 206 N GLU A 15 -13.193 3.845 1.207 1.00 0.34 N ATOM 207 CA GLU A 15 -12.823 3.807 2.611 1.00 0.38 C ATOM 208 C GLU A 15 -11.490 3.087 2.801 1.00 0.32 C ATOM 209 O GLU A 15 -10.572 3.608 3.438 1.00 0.39 O ATOM 210 CB GLU A 15 -13.912 3.096 3.410 1.00 0.53 C ATOM 211 CG GLU A 15 -15.273 3.765 3.318 1.00 0.69 C ATOM 212 CD GLU A 15 -16.366 2.938 3.960 1.00 1.65 C ATOM 213 OE1 GLU A 15 -16.615 3.115 5.170 1.00 1.97 O ATOM 214 OE2 GLU A 15 -16.986 2.111 3.260 1.00 2.44 O ATOM 0 H GLU A 15 -14.057 3.348 0.991 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.716 4.831 2.969 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -13.997 2.069 3.056 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.610 3.049 4.456 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -15.229 4.741 3.801 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.520 3.938 2.271 1.00 0.69 H new ATOM 221 N LYS A 16 -11.381 1.897 2.226 1.00 0.27 N ATOM 222 CA LYS A 16 -10.184 1.085 2.385 1.00 0.26 C ATOM 223 C LYS A 16 -9.173 1.397 1.290 1.00 0.19 C ATOM 224 O LYS A 16 -7.965 1.364 1.519 1.00 0.25 O ATOM 225 CB LYS A 16 -10.544 -0.399 2.348 1.00 0.30 C ATOM 226 CG LYS A 16 -9.434 -1.309 2.850 1.00 0.44 C ATOM 227 CD LYS A 16 -9.836 -2.772 2.773 1.00 1.16 C ATOM 228 CE LYS A 16 -8.780 -3.682 3.383 1.00 1.17 C ATOM 229 NZ LYS A 16 -8.587 -3.416 4.834 1.00 1.80 N ATOM 0 H LYS A 16 -12.106 1.474 1.646 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.737 1.321 3.351 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.437 -0.563 2.951 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -10.795 -0.678 1.325 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -8.533 -1.146 2.258 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -9.189 -1.052 3.880 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -10.784 -2.916 3.292 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -9.998 -3.050 1.732 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -9.072 -4.723 3.241 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -7.834 -3.542 2.860 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -8.062 -4.204 5.265 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -8.050 -2.534 4.957 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -9.514 -3.324 5.296 1.00 1.80 H new ATOM 243 N LEU A 17 -9.679 1.714 0.107 1.00 0.14 N ATOM 244 CA LEU A 17 -8.838 2.002 -1.044 1.00 0.13 C ATOM 245 C LEU A 17 -7.937 3.202 -0.776 1.00 0.15 C ATOM 246 O LEU A 17 -6.744 3.163 -1.067 1.00 0.19 O ATOM 247 CB LEU A 17 -9.713 2.258 -2.272 1.00 0.18 C ATOM 248 CG LEU A 17 -8.972 2.537 -3.581 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.185 1.317 -4.035 1.00 0.30 C ATOM 250 CD2 LEU A 17 -9.960 2.965 -4.651 1.00 0.36 C ATOM 0 H LEU A 17 -10.679 1.778 -0.081 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.200 1.139 -1.232 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.357 1.391 -2.421 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.364 3.106 -2.059 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.261 3.345 -3.411 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -7.668 1.544 -4.968 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.455 1.050 -3.271 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -8.867 0.482 -4.192 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.427 3.162 -5.581 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -10.689 2.170 -4.812 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.475 3.870 -4.329 1.00 0.36 H new ATOM 262 N ALA A 18 -8.503 4.257 -0.200 1.00 0.16 N ATOM 263 CA ALA A 18 -7.732 5.454 0.117 1.00 0.21 C ATOM 264 C ALA A 18 -6.699 5.163 1.197 1.00 0.20 C ATOM 265 O ALA A 18 -5.608 5.737 1.193 1.00 0.23 O ATOM 266 CB ALA A 18 -8.651 6.585 0.549 1.00 0.27 C ATOM 0 H ALA A 18 -9.489 4.308 0.056 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.204 5.765 -0.784 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -8.056 7.469 0.781 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.346 6.817 -0.258 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.210 6.282 1.434 1.00 0.27 H new ATOM 272 N LYS A 19 -7.035 4.259 2.111 1.00 0.19 N ATOM 273 CA LYS A 19 -6.113 3.870 3.170 1.00 0.22 C ATOM 274 C LYS A 19 -4.999 3.002 2.589 1.00 0.22 C ATOM 275 O LYS A 19 -3.851 3.060 3.027 1.00 0.27 O ATOM 276 CB LYS A 19 -6.863 3.128 4.280 1.00 0.29 C ATOM 277 CG LYS A 19 -6.009 2.824 5.503 1.00 0.43 C ATOM 278 CD LYS A 19 -6.851 2.326 6.668 1.00 1.34 C ATOM 279 CE LYS A 19 -7.558 1.018 6.346 1.00 1.73 C ATOM 280 NZ LYS A 19 -8.391 0.544 7.483 1.00 2.54 N ATOM 0 H LYS A 19 -7.937 3.783 2.139 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.666 4.764 3.605 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.721 3.725 4.587 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.253 2.192 3.879 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -5.261 2.073 5.247 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -5.469 3.722 5.802 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -6.214 2.188 7.542 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -7.591 3.083 6.929 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -8.187 1.152 5.466 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -6.818 0.257 6.096 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -8.856 -0.349 7.224 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -7.787 0.391 8.316 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -9.113 1.258 7.706 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.356 2.202 1.593 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.388 1.425 0.832 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.131 0.519 -0.159 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.256 -0.178 -1.180 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.204 0.272 -2.492 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.427 -0.367 -3.436 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.678 -1.476 -3.077 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.887 -2.131 -4.015 1.00 0.48 O HETATM 302 CM 0A1 A 20 -2.381 -1.895 -5.345 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.713 -1.938 -1.777 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.500 -1.292 -0.839 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.429 2.365 0.104 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.216 2.168 0.120 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -3.403 -2.265 -5.424 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -2.365 -0.825 -5.555 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.750 -2.415 -6.065 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.677 -0.238 0.405 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.872 1.118 -0.688 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.354 2.087 1.417 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -2.123 -2.808 -1.490 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.402 -0.000 -4.462 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.527 -1.664 0.185 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -4.788 1.146 -2.782 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.803 0.798 1.505 1.00 0.22 H new ATOM 318 N GLN A 21 -3.990 3.402 -0.509 1.00 0.21 N ATOM 319 CA GLN A 21 -3.203 4.415 -1.205 1.00 0.26 C ATOM 320 C GLN A 21 -2.289 5.154 -0.236 1.00 0.29 C ATOM 321 O GLN A 21 -1.138 5.454 -0.554 1.00 0.34 O ATOM 322 CB GLN A 21 -4.130 5.417 -1.894 1.00 0.27 C ATOM 323 CG GLN A 21 -5.039 4.785 -2.930 1.00 0.30 C ATOM 324 CD GLN A 21 -4.273 4.110 -4.047 1.00 1.32 C ATOM 325 OE1 GLN A 21 -3.185 4.547 -4.423 1.00 1.99 O ATOM 326 NE2 GLN A 21 -4.827 3.036 -4.578 1.00 1.78 N ATOM 0 H GLN A 21 -4.997 3.564 -0.538 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.588 3.912 -1.951 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.741 5.913 -1.140 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.527 6.188 -2.373 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -5.684 4.053 -2.443 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.689 5.551 -3.352 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -5.730 2.707 -4.237 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -4.352 2.535 -5.329 1.00 1.78 H new ATOM 335 N ALA A 22 -2.815 5.452 0.945 1.00 0.27 N ATOM 336 CA ALA A 22 -2.047 6.143 1.971 1.00 0.33 C ATOM 337 C ALA A 22 -0.915 5.263 2.489 1.00 0.31 C ATOM 338 O ALA A 22 0.184 5.742 2.766 1.00 0.34 O ATOM 339 CB ALA A 22 -2.952 6.574 3.114 1.00 0.38 C ATOM 0 H ALA A 22 -3.772 5.225 1.216 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.606 7.033 1.523 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.361 7.089 3.872 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.722 7.247 2.735 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.423 5.696 3.556 1.00 0.38 H new ATOM 345 N ASP A 23 -1.188 3.972 2.607 1.00 0.28 N ATOM 346 CA ASP A 23 -0.186 3.021 3.064 1.00 0.28 C ATOM 347 C ASP A 23 0.895 2.855 2.010 1.00 0.24 C ATOM 348 O ASP A 23 2.071 2.699 2.331 1.00 0.24 O ATOM 349 CB ASP A 23 -0.819 1.668 3.377 1.00 0.30 C ATOM 350 CG ASP A 23 0.122 0.762 4.144 1.00 0.36 C ATOM 351 OD1 ASP A 23 0.253 0.949 5.374 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.719 -0.146 3.539 1.00 0.55 O ATOM 0 H ASP A 23 -2.096 3.559 2.392 1.00 0.28 H new ATOM 0 HA ASP A 23 0.260 3.411 3.979 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.729 1.820 3.958 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.112 1.181 2.447 1.00 0.30 H new ATOM 357 N LEU A 24 0.490 2.912 0.745 1.00 0.24 N ATOM 358 CA LEU A 24 1.430 2.851 -0.366 1.00 0.22 C ATOM 359 C LEU A 24 2.394 4.024 -0.323 1.00 0.23 C ATOM 360 O LEU A 24 3.548 3.900 -0.720 1.00 0.22 O ATOM 361 CB LEU A 24 0.695 2.848 -1.704 1.00 0.26 C ATOM 362 CG LEU A 24 -0.044 1.558 -2.042 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.719 1.688 -3.391 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.911 0.374 -2.037 1.00 0.27 C ATOM 0 H LEU A 24 -0.487 3.001 0.465 1.00 0.24 H new ATOM 0 HA LEU A 24 1.993 1.923 -0.268 1.00 0.22 H new ATOM 0 HB2 LEU A 24 -0.022 3.669 -1.707 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.416 3.052 -2.496 1.00 0.26 H new ATOM 0 HG LEU A 24 -0.805 1.383 -1.282 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.245 0.762 -3.625 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.431 2.513 -3.364 1.00 0.32 H new ATOM 0 HD13 LEU A 24 0.032 1.882 -4.157 1.00 0.32 H new ATOM 0 HD21 LEU A 24 0.363 -0.536 -2.281 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.694 0.535 -2.778 1.00 0.27 H new ATOM 0 HD23 LEU A 24 1.361 0.273 -1.049 1.00 0.27 H new ATOM 376 N ALA A 25 1.922 5.156 0.180 1.00 0.26 N ATOM 377 CA ALA A 25 2.751 6.345 0.293 1.00 0.30 C ATOM 378 C ALA A 25 3.936 6.089 1.217 1.00 0.28 C ATOM 379 O ALA A 25 5.014 6.656 1.044 1.00 0.33 O ATOM 380 CB ALA A 25 1.920 7.520 0.791 1.00 0.37 C ATOM 0 H ALA A 25 0.967 5.275 0.517 1.00 0.26 H new ATOM 0 HA ALA A 25 3.142 6.592 -0.694 1.00 0.30 H new ATOM 0 HB1 ALA A 25 2.552 8.404 0.871 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.109 7.716 0.089 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.503 7.282 1.769 1.00 0.37 H new ATOM 386 N LYS A 26 3.719 5.221 2.188 1.00 0.26 N ATOM 387 CA LYS A 26 4.755 4.834 3.130 1.00 0.28 C ATOM 388 C LYS A 26 5.514 3.611 2.621 1.00 0.22 C ATOM 389 O LYS A 26 6.743 3.551 2.693 1.00 0.22 O ATOM 390 CB LYS A 26 4.124 4.533 4.487 1.00 0.38 C ATOM 391 CG LYS A 26 3.314 5.694 5.040 1.00 0.49 C ATOM 392 CD LYS A 26 2.634 5.333 6.349 1.00 1.26 C ATOM 393 CE LYS A 26 1.834 6.504 6.893 1.00 1.78 C ATOM 394 NZ LYS A 26 2.696 7.684 7.161 1.00 2.48 N ATOM 0 H LYS A 26 2.821 4.764 2.346 1.00 0.26 H new ATOM 0 HA LYS A 26 5.462 5.657 3.234 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.479 3.659 4.395 1.00 0.38 H new ATOM 0 HB3 LYS A 26 4.910 4.276 5.197 1.00 0.38 H new ATOM 0 HG2 LYS A 26 3.968 6.553 5.194 1.00 0.49 H new ATOM 0 HG3 LYS A 26 2.562 5.993 4.310 1.00 0.49 H new ATOM 0 HD2 LYS A 26 1.975 4.479 6.196 1.00 1.26 H new ATOM 0 HD3 LYS A 26 3.384 5.030 7.080 1.00 1.26 H new ATOM 0 HE2 LYS A 26 1.057 6.776 6.179 1.00 1.78 H new ATOM 0 HE3 LYS A 26 1.331 6.205 7.813 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 2.180 8.362 7.757 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 3.560 7.378 7.652 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 2.952 8.139 6.261 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.769 2.639 2.103 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.350 1.407 1.587 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.250 0.427 1.161 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.780 -0.780 0.420 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.537 -0.946 -0.937 1.00 1.04 C HETATM 413 CE1 0A1 A 27 5.039 -2.031 -1.623 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.797 -2.974 -0.955 1.00 0.33 C HETATM 415 OH 0A1 A 27 6.310 -4.072 -1.629 1.00 0.42 O HETATM 416 CM 0A1 A 27 5.483 -4.392 -2.758 1.00 0.78 C HETATM 417 CE2 0A1 A 27 6.053 -2.828 0.392 1.00 1.02 C HETATM 418 CD2 0A1 A 27 5.548 -1.736 1.070 1.00 1.06 C HETATM 419 C 0A1 A 27 6.279 1.679 0.411 1.00 0.15 C HETATM 420 O 0A1 A 27 7.459 1.348 0.465 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 4.474 -4.623 -2.416 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 5.450 -3.540 -3.438 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 5.896 -5.256 -3.279 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.708 0.093 2.046 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.534 0.949 0.527 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.756 2.749 2.139 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 6.651 -3.571 0.919 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 4.839 -2.145 -2.688 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 5.756 -1.623 2.134 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 3.939 -0.206 -1.469 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.935 0.961 2.391 1.00 0.19 H new ATOM 432 N GLN A 28 5.746 2.303 -0.636 1.00 0.15 N ATOM 433 CA GLN A 28 6.493 2.517 -1.874 1.00 0.22 C ATOM 434 C GLN A 28 7.722 3.380 -1.623 1.00 0.27 C ATOM 435 O GLN A 28 8.717 3.279 -2.333 1.00 0.36 O ATOM 436 CB GLN A 28 5.605 3.172 -2.931 1.00 0.27 C ATOM 437 CG GLN A 28 4.376 2.351 -3.290 1.00 0.37 C ATOM 438 CD GLN A 28 3.442 3.079 -4.235 1.00 0.45 C ATOM 439 OE1 GLN A 28 3.375 4.309 -4.241 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.702 2.326 -5.032 1.00 0.38 N ATOM 0 H GLN A 28 4.795 2.671 -0.652 1.00 0.15 H new ATOM 0 HA GLN A 28 6.820 1.544 -2.241 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.285 4.149 -2.570 1.00 0.27 H new ATOM 0 HB3 GLN A 28 6.193 3.342 -3.833 1.00 0.27 H new ATOM 0 HG2 GLN A 28 4.691 1.414 -3.748 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.836 2.095 -2.378 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.787 1.310 -4.997 1.00 0.38 H new ATOM 0 HE22 GLN A 28 2.047 2.761 -5.681 1.00 0.38 H new ATOM 449 N LYS A 29 7.643 4.216 -0.598 1.00 0.26 N ATOM 450 CA LYS A 29 8.744 5.074 -0.218 1.00 0.36 C ATOM 451 C LYS A 29 9.955 4.234 0.187 1.00 0.43 C ATOM 452 O LYS A 29 11.025 4.325 -0.422 1.00 0.55 O ATOM 453 CB LYS A 29 8.301 5.966 0.941 1.00 0.38 C ATOM 454 CG LYS A 29 9.311 7.027 1.315 1.00 0.53 C ATOM 455 CD LYS A 29 8.867 7.824 2.534 1.00 0.84 C ATOM 456 CE LYS A 29 7.535 8.522 2.299 1.00 1.50 C ATOM 457 NZ LYS A 29 7.111 9.327 3.475 1.00 2.36 N ATOM 0 H LYS A 29 6.815 4.315 -0.011 1.00 0.26 H new ATOM 0 HA LYS A 29 9.032 5.696 -1.065 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.361 6.450 0.676 1.00 0.38 H new ATOM 0 HB3 LYS A 29 8.104 5.342 1.813 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.273 6.557 1.518 1.00 0.53 H new ATOM 0 HG3 LYS A 29 9.458 7.703 0.472 1.00 0.53 H new ATOM 0 HD2 LYS A 29 8.782 7.158 3.392 1.00 0.84 H new ATOM 0 HD3 LYS A 29 9.627 8.565 2.780 1.00 0.84 H new ATOM 0 HE2 LYS A 29 7.615 9.170 1.426 1.00 1.50 H new ATOM 0 HE3 LYS A 29 6.771 7.778 2.075 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 6.200 9.785 3.272 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 7.009 8.706 4.303 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 7.827 10.054 3.674 1.00 2.36 H new ATOM 471 N ASP A 30 9.772 3.412 1.213 1.00 0.41 N ATOM 472 CA ASP A 30 10.835 2.534 1.693 1.00 0.52 C ATOM 473 C ASP A 30 11.138 1.438 0.674 1.00 0.49 C ATOM 474 O ASP A 30 12.283 1.015 0.523 1.00 0.61 O ATOM 475 CB ASP A 30 10.451 1.914 3.036 1.00 0.57 C ATOM 476 CG ASP A 30 11.586 1.123 3.655 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.409 -0.089 3.893 1.00 0.75 O ATOM 478 OD2 ASP A 30 12.671 1.697 3.883 1.00 0.94 O ATOM 0 H ASP A 30 8.896 3.334 1.730 1.00 0.41 H new ATOM 0 HA ASP A 30 11.734 3.135 1.828 1.00 0.52 H new ATOM 0 HB2 ASP A 30 10.145 2.703 3.723 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.590 1.260 2.898 1.00 0.57 H new ATOM 483 N LEU A 31 10.099 0.997 -0.030 1.00 0.37 N ATOM 484 CA LEU A 31 10.227 -0.044 -1.043 1.00 0.41 C ATOM 485 C LEU A 31 11.164 0.419 -2.157 1.00 0.58 C ATOM 486 O LEU A 31 12.013 -0.341 -2.619 1.00 0.65 O ATOM 487 CB LEU A 31 8.827 -0.389 -1.593 1.00 0.39 C ATOM 488 CG LEU A 31 8.685 -1.613 -2.518 1.00 0.55 C ATOM 489 CD1 LEU A 31 9.129 -1.285 -3.928 1.00 1.16 C ATOM 490 CD2 LEU A 31 9.448 -2.814 -1.979 1.00 1.33 C ATOM 0 H LEU A 31 9.149 1.350 0.086 1.00 0.37 H new ATOM 0 HA LEU A 31 10.659 -0.942 -0.601 1.00 0.41 H new ATOM 0 HB2 LEU A 31 8.163 -0.537 -0.741 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.460 0.482 -2.136 1.00 0.39 H new ATOM 0 HG LEU A 31 7.628 -1.877 -2.546 1.00 0.55 H new ATOM 0 HD11 LEU A 31 9.018 -2.167 -4.559 1.00 1.16 H new ATOM 0 HD12 LEU A 31 8.515 -0.476 -4.324 1.00 1.16 H new ATOM 0 HD13 LEU A 31 10.174 -0.976 -3.918 1.00 1.16 H new ATOM 0 HD21 LEU A 31 9.325 -3.658 -2.658 1.00 1.33 H new ATOM 0 HD22 LEU A 31 10.506 -2.566 -1.897 1.00 1.33 H new ATOM 0 HD23 LEU A 31 9.061 -3.080 -0.995 1.00 1.33 H new ATOM 502 N ALA A 32 11.013 1.675 -2.567 1.00 0.66 N ATOM 503 CA ALA A 32 11.883 2.259 -3.578 1.00 0.86 C ATOM 504 C ALA A 32 13.323 2.295 -3.087 1.00 0.94 C ATOM 505 O ALA A 32 14.253 1.976 -3.828 1.00 1.08 O ATOM 506 CB ALA A 32 11.411 3.659 -3.938 1.00 0.96 C ATOM 0 H ALA A 32 10.295 2.307 -2.213 1.00 0.66 H new ATOM 0 HA ALA A 32 11.839 1.637 -4.472 1.00 0.86 H new ATOM 0 HB1 ALA A 32 12.071 4.082 -4.695 1.00 0.96 H new ATOM 0 HB2 ALA A 32 10.395 3.611 -4.329 1.00 0.96 H new ATOM 0 HB3 ALA A 32 11.428 4.289 -3.048 1.00 0.96 H new ATOM 512 N ASP A 33 13.492 2.664 -1.822 1.00 0.91 N ATOM 513 CA ASP A 33 14.812 2.732 -1.203 1.00 1.06 C ATOM 514 C ASP A 33 15.453 1.349 -1.139 1.00 1.02 C ATOM 515 O ASP A 33 16.644 1.189 -1.418 1.00 1.18 O ATOM 516 CB ASP A 33 14.700 3.330 0.201 1.00 1.12 C ATOM 517 CG ASP A 33 16.011 3.294 0.956 1.00 1.31 C ATOM 518 OD1 ASP A 33 16.881 4.148 0.697 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.173 2.419 1.831 1.00 1.38 O ATOM 0 H ASP A 33 12.725 2.923 -1.201 1.00 0.91 H new ATOM 0 HA ASP A 33 15.448 3.373 -1.814 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.357 4.362 0.126 1.00 1.12 H new ATOM 0 HB3 ASP A 33 13.945 2.783 0.766 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.653 0.353 -0.776 1.00 0.84 N HETATM 525 CA 0A1 A 34 15.112 -1.030 -0.732 1.00 0.82 C HETATM 526 CB 0A1 A 34 14.012 -1.939 -0.186 1.00 0.66 C HETATM 527 CG 0A1 A 34 14.430 -3.390 -0.083 1.00 0.70 C HETATM 528 CD1 0A1 A 34 15.300 -3.815 0.912 1.00 1.27 C HETATM 529 CE1 0A1 A 34 15.693 -5.134 1.001 1.00 1.35 C HETATM 530 CZ 0A1 A 34 15.217 -6.057 0.094 1.00 0.94 C HETATM 531 OH 0A1 A 34 15.627 -7.385 0.199 1.00 1.11 O HETATM 532 CM 0A1 A 34 14.730 -8.262 -0.505 1.00 1.53 C HETATM 533 CE2 0A1 A 34 14.344 -5.654 -0.906 1.00 1.52 C HETATM 534 CD2 0A1 A 34 13.959 -4.330 -0.988 1.00 1.45 C HETATM 535 C 0A1 A 34 15.530 -1.500 -2.122 1.00 0.88 C HETATM 536 O 0A1 A 34 16.608 -2.065 -2.302 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 13.729 -8.173 -0.084 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 14.706 -7.988 -1.560 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 15.075 -9.291 -0.406 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 13.713 -1.584 0.800 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 13.136 -1.865 -0.831 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.711 0.588 -0.464 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 13.963 -6.380 -1.625 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 16.379 -5.447 1.788 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 13.274 -4.019 -1.777 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 15.679 -3.093 1.636 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.976 -1.082 -0.069 1.00 0.82 H new HETATM 548 N NH2 A 35 14.673 -1.267 -3.103 1.00 1.14 N TER 551 NH2 A 35