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 Single : A 3 THR OG1 : rot 50:sc= 0.0378 USER MOD Single : A 4 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00666) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= -0.0572 (180deg=-0.354) 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+ -179:sc= 0 (180deg=-0.000795) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc=-0.00204 (180deg=-0.193) USER MOD Single : A 21 GLN : amide:sc= -0.146 K(o=-0.15,f=-0.81) USER MOD Single : A 26 LYS NZ :NH3+ -171:sc=-0.00699 (180deg=-0.0845) USER MOD Single : A 28 GLN : amide:sc= -0.469 K(o=-0.47,f=-1) USER MOD Single : A 29 LYS NZ :NH3+ -157:sc= -0.162 (180deg=-0.646) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.794 -6.672 2.863 1.00 0.95 C HETATM 2 O ACE A 0 13.175 -5.505 2.999 1.00 0.95 O HETATM 3 CH3 ACE A 0 13.553 -7.808 3.492 1.00 1.17 C HETATM 0 H1 ACE A 0 12.902 -8.341 4.186 1.00 1.17 H new HETATM 0 H2 ACE A 0 13.893 -8.493 2.715 1.00 1.17 H new HETATM 0 H3 ACE A 0 14.415 -7.415 4.032 1.00 1.17 H new ATOM 7 N PRO A 1 11.705 -6.983 2.142 1.00 0.84 N ATOM 8 CA PRO A 1 10.766 -5.974 1.652 1.00 0.69 C ATOM 9 C PRO A 1 10.029 -5.283 2.798 1.00 0.57 C ATOM 10 O PRO A 1 9.995 -5.790 3.922 1.00 0.60 O ATOM 11 CB PRO A 1 9.781 -6.769 0.786 1.00 0.75 C ATOM 12 CG PRO A 1 10.404 -8.106 0.571 1.00 0.91 C ATOM 13 CD PRO A 1 11.302 -8.344 1.748 1.00 0.97 C ATOM 0 HA PRO A 1 11.273 -5.179 1.105 1.00 0.69 H new ATOM 0 HB2 PRO A 1 8.815 -6.865 1.282 1.00 0.75 H new ATOM 0 HB3 PRO A 1 9.603 -6.265 -0.164 1.00 0.75 H new ATOM 0 HG2 PRO A 1 9.643 -8.883 0.499 1.00 0.91 H new ATOM 0 HG3 PRO A 1 10.970 -8.126 -0.361 1.00 0.91 H new ATOM 0 HD2 PRO A 1 10.781 -8.859 2.555 1.00 0.97 H new ATOM 0 HD3 PRO A 1 12.162 -8.958 1.481 1.00 0.97 H new ATOM 21 N PRO A 2 9.428 -4.118 2.531 1.00 0.51 N ATOM 22 CA PRO A 2 8.691 -3.369 3.540 1.00 0.47 C ATOM 23 C PRO A 2 7.296 -3.935 3.769 1.00 0.42 C ATOM 24 O PRO A 2 6.904 -4.924 3.144 1.00 0.43 O ATOM 25 CB PRO A 2 8.613 -1.966 2.945 1.00 0.50 C ATOM 26 CG PRO A 2 8.684 -2.153 1.467 1.00 0.55 C ATOM 27 CD PRO A 2 9.416 -3.447 1.218 1.00 0.56 C ATOM 0 HA PRO A 2 9.174 -3.404 4.516 1.00 0.47 H new ATOM 0 HB2 PRO A 2 7.687 -1.469 3.233 1.00 0.50 H new ATOM 0 HB3 PRO A 2 9.433 -1.343 3.301 1.00 0.50 H new ATOM 0 HG2 PRO A 2 7.684 -2.187 1.035 1.00 0.55 H new ATOM 0 HG3 PRO A 2 9.206 -1.319 0.998 1.00 0.55 H new ATOM 0 HD2 PRO A 2 8.909 -4.052 0.467 1.00 0.56 H new ATOM 0 HD3 PRO A 2 10.428 -3.268 0.854 1.00 0.56 H new ATOM 35 N THR A 3 6.561 -3.312 4.676 1.00 0.45 N ATOM 36 CA THR A 3 5.196 -3.711 4.968 1.00 0.45 C ATOM 37 C THR A 3 4.303 -3.536 3.744 1.00 0.38 C ATOM 38 O THR A 3 3.920 -2.419 3.398 1.00 0.44 O ATOM 39 CB THR A 3 4.631 -2.890 6.140 1.00 0.57 C ATOM 40 OG1 THR A 3 5.086 -1.532 6.046 1.00 0.63 O ATOM 41 CG2 THR A 3 5.048 -3.480 7.478 1.00 0.70 C ATOM 0 H THR A 3 6.892 -2.520 5.227 1.00 0.45 H new ATOM 0 HA THR A 3 5.210 -4.765 5.244 1.00 0.45 H new ATOM 0 HB THR A 3 3.543 -2.918 6.080 1.00 0.57 H new ATOM 0 HG1 THR A 3 4.919 -1.193 5.142 1.00 0.63 H new ATOM 0 HG21 THR A 3 4.633 -2.878 8.286 1.00 0.70 H new ATOM 0 HG22 THR A 3 4.675 -4.501 7.558 1.00 0.70 H new ATOM 0 HG23 THR A 3 6.136 -3.485 7.550 1.00 0.70 H new ATOM 49 N LYS A 4 4.003 -4.638 3.071 1.00 0.36 N ATOM 50 CA LYS A 4 3.154 -4.594 1.898 1.00 0.32 C ATOM 51 C LYS A 4 1.690 -4.779 2.284 1.00 0.30 C ATOM 52 O LYS A 4 1.331 -5.744 2.966 1.00 0.37 O ATOM 53 CB LYS A 4 3.592 -5.640 0.877 1.00 0.40 C ATOM 54 CG LYS A 4 3.594 -7.068 1.383 1.00 0.54 C ATOM 55 CD LYS A 4 4.061 -7.998 0.287 1.00 0.91 C ATOM 56 CE LYS A 4 3.743 -9.452 0.596 1.00 1.42 C ATOM 57 NZ LYS A 4 4.452 -9.940 1.809 1.00 1.96 N ATOM 0 H LYS A 4 4.336 -5.570 3.320 1.00 0.36 H new ATOM 0 HA LYS A 4 3.256 -3.612 1.436 1.00 0.32 H new ATOM 0 HB2 LYS A 4 2.933 -5.578 0.011 1.00 0.40 H new ATOM 0 HB3 LYS A 4 4.596 -5.391 0.532 1.00 0.40 H new ATOM 0 HG2 LYS A 4 4.248 -7.155 2.250 1.00 0.54 H new ATOM 0 HG3 LYS A 4 2.593 -7.349 1.709 1.00 0.54 H new ATOM 0 HD2 LYS A 4 3.587 -7.716 -0.653 1.00 0.91 H new ATOM 0 HD3 LYS A 4 5.136 -7.884 0.149 1.00 0.91 H new ATOM 0 HE2 LYS A 4 2.668 -9.564 0.737 1.00 1.42 H new ATOM 0 HE3 LYS A 4 4.019 -10.071 -0.257 1.00 1.42 H new ATOM 0 HZ1 LYS A 4 4.231 -10.945 1.960 1.00 1.96 H new ATOM 0 HZ2 LYS A 4 5.478 -9.827 1.681 1.00 1.96 H new ATOM 0 HZ3 LYS A 4 4.144 -9.390 2.636 1.00 1.96 H new ATOM 71 N PRO A 5 0.832 -3.834 1.884 1.00 0.29 N ATOM 72 CA PRO A 5 -0.590 -3.876 2.205 1.00 0.33 C ATOM 73 C PRO A 5 -1.355 -4.855 1.318 1.00 0.33 C ATOM 74 O PRO A 5 -0.904 -5.201 0.222 1.00 0.42 O ATOM 75 CB PRO A 5 -1.049 -2.442 1.945 1.00 0.38 C ATOM 76 CG PRO A 5 -0.118 -1.914 0.909 1.00 0.44 C ATOM 77 CD PRO A 5 1.189 -2.640 1.090 1.00 0.36 C ATOM 0 HA PRO A 5 -0.772 -4.218 3.224 1.00 0.33 H new ATOM 0 HB2 PRO A 5 -2.081 -2.416 1.596 1.00 0.38 H new ATOM 0 HB3 PRO A 5 -1.005 -1.844 2.855 1.00 0.38 H new ATOM 0 HG2 PRO A 5 -0.518 -2.081 -0.091 1.00 0.44 H new ATOM 0 HG3 PRO A 5 0.018 -0.839 1.023 1.00 0.44 H new ATOM 0 HD2 PRO A 5 1.628 -2.916 0.131 1.00 0.36 H new ATOM 0 HD3 PRO A 5 1.920 -2.020 1.609 1.00 0.36 H new ATOM 85 N THR A 6 -2.501 -5.307 1.805 1.00 0.41 N ATOM 86 CA THR A 6 -3.346 -6.208 1.042 1.00 0.48 C ATOM 87 C THR A 6 -4.024 -5.457 -0.101 1.00 0.36 C ATOM 88 O THR A 6 -4.345 -4.272 0.020 1.00 0.34 O ATOM 89 CB THR A 6 -4.408 -6.885 1.940 1.00 0.68 C ATOM 90 OG1 THR A 6 -5.197 -7.805 1.176 1.00 0.79 O ATOM 91 CG2 THR A 6 -5.316 -5.854 2.593 1.00 0.74 C ATOM 0 H THR A 6 -2.866 -5.063 2.726 1.00 0.41 H new ATOM 0 HA THR A 6 -2.710 -6.990 0.628 1.00 0.48 H new ATOM 0 HB THR A 6 -3.880 -7.427 2.724 1.00 0.68 H new ATOM 0 HG1 THR A 6 -5.863 -8.227 1.758 1.00 0.79 H new ATOM 0 HG21 THR A 6 -6.052 -6.361 3.218 1.00 0.74 H new ATOM 0 HG22 THR A 6 -4.719 -5.181 3.209 1.00 0.74 H new ATOM 0 HG23 THR A 6 -5.829 -5.280 1.821 1.00 0.74 H new ATOM 99 N LYS A 7 -4.219 -6.145 -1.213 1.00 0.36 N ATOM 100 CA LYS A 7 -4.796 -5.534 -2.396 1.00 0.30 C ATOM 101 C LYS A 7 -6.311 -5.427 -2.260 1.00 0.28 C ATOM 102 O LYS A 7 -6.979 -6.407 -1.924 1.00 0.37 O ATOM 103 CB LYS A 7 -4.434 -6.357 -3.634 1.00 0.38 C ATOM 104 CG LYS A 7 -2.937 -6.580 -3.796 1.00 0.52 C ATOM 105 CD LYS A 7 -2.187 -5.263 -3.906 1.00 0.64 C ATOM 106 CE LYS A 7 -0.699 -5.476 -4.142 1.00 0.88 C ATOM 107 NZ LYS A 7 -0.434 -6.270 -5.371 1.00 1.68 N ATOM 0 H LYS A 7 -3.985 -7.132 -1.320 1.00 0.36 H new ATOM 0 HA LYS A 7 -4.389 -4.528 -2.504 1.00 0.30 H new ATOM 0 HB2 LYS A 7 -4.934 -7.324 -3.577 1.00 0.38 H new ATOM 0 HB3 LYS A 7 -4.817 -5.852 -4.521 1.00 0.38 H new ATOM 0 HG2 LYS A 7 -2.558 -7.146 -2.945 1.00 0.52 H new ATOM 0 HG3 LYS A 7 -2.752 -7.181 -4.686 1.00 0.52 H new ATOM 0 HD2 LYS A 7 -2.604 -4.675 -4.724 1.00 0.64 H new ATOM 0 HD3 LYS A 7 -2.331 -4.686 -2.993 1.00 0.64 H new ATOM 0 HE2 LYS A 7 -0.203 -4.509 -4.222 1.00 0.88 H new ATOM 0 HE3 LYS A 7 -0.266 -5.986 -3.282 1.00 0.88 H new ATOM 0 HZ1 LYS A 7 0.564 -6.165 -5.644 1.00 1.68 H new ATOM 0 HZ2 LYS A 7 -0.639 -7.273 -5.187 1.00 1.68 H new ATOM 0 HZ3 LYS A 7 -1.041 -5.928 -6.143 1.00 1.68 H new ATOM 121 N PRO A 8 -6.882 -4.237 -2.508 1.00 0.30 N ATOM 122 CA PRO A 8 -8.323 -4.032 -2.431 1.00 0.36 C ATOM 123 C PRO A 8 -9.044 -4.565 -3.661 1.00 0.28 C ATOM 124 O PRO A 8 -9.073 -3.919 -4.709 1.00 0.35 O ATOM 125 CB PRO A 8 -8.486 -2.508 -2.339 1.00 0.55 C ATOM 126 CG PRO A 8 -7.112 -1.922 -2.387 1.00 0.73 C ATOM 127 CD PRO A 8 -6.184 -3.000 -2.876 1.00 0.37 C ATOM 0 HA PRO A 8 -8.756 -4.563 -1.583 1.00 0.36 H new ATOM 0 HB2 PRO A 8 -9.094 -2.134 -3.162 1.00 0.55 H new ATOM 0 HB3 PRO A 8 -8.993 -2.229 -1.415 1.00 0.55 H new ATOM 0 HG2 PRO A 8 -7.085 -1.060 -3.053 1.00 0.73 H new ATOM 0 HG3 PRO A 8 -6.809 -1.572 -1.400 1.00 0.73 H new ATOM 0 HD2 PRO A 8 -6.022 -2.934 -3.952 1.00 0.37 H new ATOM 0 HD3 PRO A 8 -5.205 -2.934 -2.402 1.00 0.37 H new ATOM 135 N GLY A 9 -9.587 -5.763 -3.538 1.00 0.31 N ATOM 136 CA GLY A 9 -10.378 -6.334 -4.608 1.00 0.37 C ATOM 137 C GLY A 9 -11.856 -6.201 -4.333 1.00 0.47 C ATOM 138 O GLY A 9 -12.551 -5.402 -4.959 1.00 0.51 O ATOM 0 H GLY A 9 -9.494 -6.355 -2.712 1.00 0.31 H new ATOM 0 HA2 GLY A 9 -10.135 -5.837 -5.547 1.00 0.37 H new ATOM 0 HA3 GLY A 9 -10.122 -7.387 -4.729 1.00 0.37 H new ATOM 142 N ASP A 10 -12.321 -6.967 -3.365 1.00 0.62 N ATOM 143 CA ASP A 10 -13.717 -6.930 -2.947 1.00 0.82 C ATOM 144 C ASP A 10 -13.933 -5.814 -1.937 1.00 0.85 C ATOM 145 O ASP A 10 -15.015 -5.240 -1.834 1.00 1.09 O ATOM 146 CB ASP A 10 -14.123 -8.281 -2.345 1.00 1.05 C ATOM 147 CG ASP A 10 -15.526 -8.276 -1.772 1.00 1.81 C ATOM 148 OD1 ASP A 10 -15.669 -8.276 -0.532 1.00 2.41 O ATOM 149 OD2 ASP A 10 -16.494 -8.258 -2.560 1.00 2.32 O ATOM 0 H ASP A 10 -11.748 -7.631 -2.845 1.00 0.62 H new ATOM 0 HA ASP A 10 -14.341 -6.735 -3.819 1.00 0.82 H new ATOM 0 HB2 ASP A 10 -14.053 -9.051 -3.114 1.00 1.05 H new ATOM 0 HB3 ASP A 10 -13.417 -8.550 -1.560 1.00 1.05 H new ATOM 154 N ASN A 11 -12.871 -5.491 -1.225 1.00 0.71 N ATOM 155 CA ASN A 11 -12.904 -4.468 -0.189 1.00 0.81 C ATOM 156 C ASN A 11 -12.413 -3.140 -0.748 1.00 0.62 C ATOM 157 O ASN A 11 -11.995 -2.255 -0.007 1.00 0.71 O ATOM 158 CB ASN A 11 -12.038 -4.885 1.002 1.00 1.00 C ATOM 159 CG ASN A 11 -12.456 -6.217 1.597 1.00 1.72 C ATOM 160 OD1 ASN A 11 -11.948 -7.270 1.207 1.00 2.31 O ATOM 161 ND2 ASN A 11 -13.378 -6.183 2.545 1.00 2.49 N ATOM 0 H ASN A 11 -11.958 -5.929 -1.346 1.00 0.71 H new ATOM 0 HA ASN A 11 -13.933 -4.352 0.150 1.00 0.81 H new ATOM 0 HB2 ASN A 11 -10.997 -4.945 0.685 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -12.093 -4.115 1.772 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -13.693 -7.049 2.981 1.00 2.49 H new ATOM 0 HD22 ASN A 11 -13.774 -5.290 2.840 1.00 2.49 H new ATOM 168 N ALA A 12 -12.475 -3.013 -2.069 1.00 0.42 N ATOM 169 CA ALA A 12 -11.949 -1.850 -2.777 1.00 0.31 C ATOM 170 C ALA A 12 -12.858 -0.626 -2.657 1.00 0.32 C ATOM 171 O ALA A 12 -12.933 0.195 -3.576 1.00 0.40 O ATOM 172 CB ALA A 12 -11.750 -2.200 -4.234 1.00 0.32 C ATOM 0 H ALA A 12 -12.892 -3.715 -2.681 1.00 0.42 H new ATOM 0 HA ALA A 12 -10.998 -1.587 -2.314 1.00 0.31 H new ATOM 0 HB1 ALA A 12 -11.357 -1.334 -4.766 1.00 0.32 H new ATOM 0 HB2 ALA A 12 -11.045 -3.027 -4.317 1.00 0.32 H new ATOM 0 HB3 ALA A 12 -12.705 -2.492 -4.672 1.00 0.32 H new ATOM 178 N THR A 13 -13.537 -0.512 -1.532 1.00 0.36 N ATOM 179 CA THR A 13 -14.360 0.652 -1.246 1.00 0.43 C ATOM 180 C THR A 13 -13.489 1.900 -1.184 1.00 0.33 C ATOM 181 O THR A 13 -12.314 1.812 -0.832 1.00 0.24 O ATOM 182 CB THR A 13 -15.104 0.496 0.095 1.00 0.56 C ATOM 183 OG1 THR A 13 -14.169 0.197 1.142 1.00 0.59 O ATOM 184 CG2 THR A 13 -16.152 -0.599 0.014 1.00 0.74 C ATOM 0 H THR A 13 -13.536 -1.216 -0.794 1.00 0.36 H new ATOM 0 HA THR A 13 -15.094 0.744 -2.046 1.00 0.43 H new ATOM 0 HB THR A 13 -15.608 1.437 0.315 1.00 0.56 H new ATOM 0 HG1 THR A 13 -14.649 0.101 1.991 1.00 0.59 H new ATOM 0 HG21 THR A 13 -16.661 -0.687 0.974 1.00 0.74 H new ATOM 0 HG22 THR A 13 -16.878 -0.351 -0.760 1.00 0.74 H new ATOM 0 HG23 THR A 13 -15.671 -1.546 -0.230 1.00 0.74 H new ATOM 192 N PRO A 14 -14.044 3.077 -1.519 1.00 0.40 N ATOM 193 CA PRO A 14 -13.297 4.341 -1.481 1.00 0.38 C ATOM 194 C PRO A 14 -12.614 4.565 -0.131 1.00 0.30 C ATOM 195 O PRO A 14 -11.555 5.190 -0.048 1.00 0.32 O ATOM 196 CB PRO A 14 -14.378 5.397 -1.711 1.00 0.52 C ATOM 197 CG PRO A 14 -15.454 4.693 -2.458 1.00 0.68 C ATOM 198 CD PRO A 14 -15.436 3.270 -1.975 1.00 0.56 C ATOM 0 HA PRO A 14 -12.494 4.365 -2.218 1.00 0.38 H new ATOM 0 HB2 PRO A 14 -14.749 5.794 -0.766 1.00 0.52 H new ATOM 0 HB3 PRO A 14 -13.990 6.241 -2.281 1.00 0.52 H new ATOM 0 HG2 PRO A 14 -16.424 5.155 -2.272 1.00 0.68 H new ATOM 0 HG3 PRO A 14 -15.278 4.742 -3.533 1.00 0.68 H new ATOM 0 HD2 PRO A 14 -16.149 3.112 -1.166 1.00 0.56 H new ATOM 0 HD3 PRO A 14 -15.698 2.573 -2.771 1.00 0.56 H new ATOM 206 N GLU A 15 -13.232 4.032 0.915 1.00 0.34 N ATOM 207 CA GLU A 15 -12.714 4.144 2.267 1.00 0.38 C ATOM 208 C GLU A 15 -11.413 3.357 2.427 1.00 0.32 C ATOM 209 O GLU A 15 -10.372 3.923 2.758 1.00 0.39 O ATOM 210 CB GLU A 15 -13.764 3.638 3.251 1.00 0.53 C ATOM 211 CG GLU A 15 -15.100 4.351 3.120 1.00 0.69 C ATOM 212 CD GLU A 15 -16.172 3.752 4.002 1.00 1.65 C ATOM 213 OE1 GLU A 15 -16.316 4.203 5.158 1.00 1.97 O ATOM 214 OE2 GLU A 15 -16.873 2.827 3.546 1.00 2.44 O ATOM 0 H GLU A 15 -14.106 3.511 0.847 1.00 0.34 H new ATOM 0 HA GLU A 15 -12.494 5.192 2.473 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -13.913 2.569 3.096 1.00 0.53 H new ATOM 0 HB3 GLU A 15 -13.391 3.763 4.267 1.00 0.53 H new ATOM 0 HG2 GLU A 15 -14.972 5.403 3.375 1.00 0.69 H new ATOM 0 HG3 GLU A 15 -15.427 4.312 2.081 1.00 0.69 H new ATOM 221 N LYS A 16 -11.474 2.057 2.159 1.00 0.27 N ATOM 222 CA LYS A 16 -10.325 1.181 2.361 1.00 0.26 C ATOM 223 C LYS A 16 -9.287 1.404 1.270 1.00 0.19 C ATOM 224 O LYS A 16 -8.087 1.237 1.490 1.00 0.25 O ATOM 225 CB LYS A 16 -10.773 -0.280 2.378 1.00 0.30 C ATOM 226 CG LYS A 16 -9.733 -1.235 2.944 1.00 0.44 C ATOM 227 CD LYS A 16 -10.299 -2.638 3.087 1.00 1.16 C ATOM 228 CE LYS A 16 -9.329 -3.574 3.787 1.00 1.17 C ATOM 229 NZ LYS A 16 -8.118 -3.845 2.971 1.00 1.80 N ATOM 0 H LYS A 16 -12.306 1.587 1.802 1.00 0.27 H new ATOM 0 HA LYS A 16 -9.871 1.419 3.323 1.00 0.26 H new ATOM 0 HB2 LYS A 16 -11.687 -0.363 2.966 1.00 0.30 H new ATOM 0 HB3 LYS A 16 -11.019 -0.587 1.361 1.00 0.30 H new ATOM 0 HG2 LYS A 16 -8.861 -1.256 2.291 1.00 0.44 H new ATOM 0 HG3 LYS A 16 -9.395 -0.875 3.916 1.00 0.44 H new ATOM 0 HD2 LYS A 16 -11.232 -2.597 3.649 1.00 1.16 H new ATOM 0 HD3 LYS A 16 -10.538 -3.035 2.100 1.00 1.16 H new ATOM 0 HE2 LYS A 16 -9.032 -3.138 4.741 1.00 1.17 H new ATOM 0 HE3 LYS A 16 -9.832 -4.515 4.010 1.00 1.17 H new ATOM 0 HZ1 LYS A 16 -7.494 -4.501 3.483 1.00 1.80 H new ATOM 0 HZ2 LYS A 16 -8.398 -4.270 2.064 1.00 1.80 H new ATOM 0 HZ3 LYS A 16 -7.612 -2.954 2.794 1.00 1.80 H new ATOM 243 N LEU A 17 -9.758 1.789 0.095 1.00 0.14 N ATOM 244 CA LEU A 17 -8.884 2.118 -1.015 1.00 0.13 C ATOM 245 C LEU A 17 -7.990 3.299 -0.651 1.00 0.15 C ATOM 246 O LEU A 17 -6.811 3.325 -0.996 1.00 0.19 O ATOM 247 CB LEU A 17 -9.721 2.444 -2.251 1.00 0.18 C ATOM 248 CG LEU A 17 -8.943 2.794 -3.519 1.00 0.27 C ATOM 249 CD1 LEU A 17 -8.137 1.603 -4.012 1.00 0.30 C ATOM 250 CD2 LEU A 17 -9.901 3.268 -4.596 1.00 0.36 C ATOM 0 H LEU A 17 -10.752 1.881 -0.114 1.00 0.14 H new ATOM 0 HA LEU A 17 -8.248 1.260 -1.235 1.00 0.13 H new ATOM 0 HB2 LEU A 17 -10.361 1.589 -2.467 1.00 0.18 H new ATOM 0 HB3 LEU A 17 -10.377 3.280 -2.010 1.00 0.18 H new ATOM 0 HG LEU A 17 -8.243 3.596 -3.285 1.00 0.27 H new ATOM 0 HD11 LEU A 17 -7.593 1.880 -4.915 1.00 0.30 H new ATOM 0 HD12 LEU A 17 -7.429 1.299 -3.241 1.00 0.30 H new ATOM 0 HD13 LEU A 17 -8.810 0.775 -4.233 1.00 0.30 H new ATOM 0 HD21 LEU A 17 -9.341 3.516 -5.498 1.00 0.36 H new ATOM 0 HD22 LEU A 17 -10.617 2.477 -4.820 1.00 0.36 H new ATOM 0 HD23 LEU A 17 -10.434 4.152 -4.245 1.00 0.36 H new ATOM 262 N ALA A 18 -8.556 4.266 0.065 1.00 0.16 N ATOM 263 CA ALA A 18 -7.796 5.421 0.523 1.00 0.21 C ATOM 264 C ALA A 18 -6.766 5.000 1.564 1.00 0.20 C ATOM 265 O ALA A 18 -5.652 5.524 1.591 1.00 0.23 O ATOM 266 CB ALA A 18 -8.723 6.481 1.090 1.00 0.27 C ATOM 0 H ALA A 18 -9.538 4.271 0.340 1.00 0.16 H new ATOM 0 HA ALA A 18 -7.271 5.848 -0.331 1.00 0.21 H new ATOM 0 HB1 ALA A 18 -8.136 7.335 1.427 1.00 0.27 H new ATOM 0 HB2 ALA A 18 -9.423 6.803 0.319 1.00 0.27 H new ATOM 0 HB3 ALA A 18 -9.277 6.067 1.932 1.00 0.27 H new ATOM 272 N LYS A 19 -7.149 4.050 2.414 1.00 0.19 N ATOM 273 CA LYS A 19 -6.239 3.482 3.404 1.00 0.22 C ATOM 274 C LYS A 19 -5.061 2.819 2.698 1.00 0.22 C ATOM 275 O LYS A 19 -3.905 3.000 3.075 1.00 0.27 O ATOM 276 CB LYS A 19 -6.978 2.452 4.264 1.00 0.29 C ATOM 277 CG LYS A 19 -6.167 1.914 5.431 1.00 0.43 C ATOM 278 CD LYS A 19 -6.861 0.727 6.081 1.00 1.34 C ATOM 279 CE LYS A 19 -6.186 0.318 7.381 1.00 1.73 C ATOM 280 NZ LYS A 19 -6.360 1.344 8.443 1.00 2.54 N ATOM 0 H LYS A 19 -8.089 3.656 2.436 1.00 0.19 H new ATOM 0 HA LYS A 19 -5.869 4.280 4.048 1.00 0.22 H new ATOM 0 HB2 LYS A 19 -7.891 2.906 4.650 1.00 0.29 H new ATOM 0 HB3 LYS A 19 -7.280 1.617 3.631 1.00 0.29 H new ATOM 0 HG2 LYS A 19 -5.178 1.615 5.083 1.00 0.43 H new ATOM 0 HG3 LYS A 19 -6.020 2.702 6.170 1.00 0.43 H new ATOM 0 HD2 LYS A 19 -7.903 0.978 6.277 1.00 1.34 H new ATOM 0 HD3 LYS A 19 -6.861 -0.117 5.391 1.00 1.34 H new ATOM 0 HE2 LYS A 19 -6.600 -0.631 7.722 1.00 1.73 H new ATOM 0 HE3 LYS A 19 -5.123 0.157 7.203 1.00 1.73 H new ATOM 0 HZ1 LYS A 19 -6.117 0.932 9.367 1.00 2.54 H new ATOM 0 HZ2 LYS A 19 -5.736 2.153 8.250 1.00 2.54 H new ATOM 0 HZ3 LYS A 19 -7.349 1.665 8.457 1.00 2.54 H new HETATM 294 N 0A1 A 20 -5.382 2.064 1.654 1.00 0.20 N HETATM 295 CA 0A1 A 20 -4.382 1.403 0.826 1.00 0.22 C HETATM 296 CB 0A1 A 20 -5.095 0.575 -0.250 1.00 0.23 C HETATM 297 CG 0A1 A 20 -4.182 -0.114 -1.241 1.00 0.26 C HETATM 298 CD1 0A1 A 20 -4.098 0.332 -2.553 1.00 0.31 C HETATM 299 CE1 0A1 A 20 -3.288 -0.301 -3.472 1.00 0.37 C HETATM 300 CZ 0A1 A 20 -2.540 -1.400 -3.086 1.00 0.39 C HETATM 301 OH 0A1 A 20 -1.716 -2.049 -3.996 1.00 0.48 O HETATM 302 CM 0A1 A 20 -2.230 -1.913 -5.331 1.00 0.78 C HETATM 303 CE2 0A1 A 20 -2.606 -1.858 -1.786 1.00 0.38 C HETATM 304 CD2 0A1 A 20 -3.425 -1.218 -0.874 1.00 0.32 C HETATM 305 C 0A1 A 20 -3.448 2.429 0.191 1.00 0.23 C HETATM 306 O 0A1 A 20 -2.230 2.289 0.247 1.00 0.26 O HETATM 0 HMC3 0A1 A 20 -3.227 -2.351 -5.383 1.00 0.78 H new HETATM 0 HMC2 0A1 A 20 -2.283 -0.857 -5.595 1.00 0.78 H new HETATM 0 HMC1 0A1 A 20 -1.570 -2.428 -6.029 1.00 0.78 H new HETATM 0 HBC2 0A1 A 20 -5.708 -0.181 0.242 1.00 0.23 H new HETATM 0 HBC1 0A1 A 20 -5.774 1.228 -0.798 1.00 0.23 H new HETATM 0 HN1 0A1 A 20 -6.374 1.929 1.461 1.00 0.20 H new HETATM 0 HE2 0A1 A 20 -2.015 -2.721 -1.479 1.00 0.38 H new HETATM 0 HE1 0A1 A 20 -3.237 0.063 -4.498 1.00 0.37 H new HETATM 0 HD2 0A1 A 20 -3.477 -1.587 0.150 1.00 0.32 H new HETATM 0 HD1 0A1 A 20 -4.683 1.198 -2.862 1.00 0.31 H new HETATM 0 HA 0A1 A 20 -3.775 0.743 1.445 1.00 0.22 H new ATOM 318 N GLN A 21 -4.030 3.475 -0.383 1.00 0.21 N ATOM 319 CA GLN A 21 -3.257 4.538 -1.017 1.00 0.26 C ATOM 320 C GLN A 21 -2.370 5.255 -0.006 1.00 0.29 C ATOM 321 O GLN A 21 -1.212 5.567 -0.289 1.00 0.34 O ATOM 322 CB GLN A 21 -4.195 5.542 -1.682 1.00 0.27 C ATOM 323 CG GLN A 21 -4.961 4.959 -2.851 1.00 0.30 C ATOM 324 CD GLN A 21 -4.045 4.475 -3.958 1.00 1.32 C ATOM 325 OE1 GLN A 21 -2.964 5.026 -4.172 1.00 1.99 O ATOM 326 NE2 GLN A 21 -4.464 3.438 -4.664 1.00 1.78 N ATOM 0 H GLN A 21 -5.040 3.611 -0.423 1.00 0.21 H new ATOM 0 HA GLN A 21 -2.616 4.082 -1.772 1.00 0.26 H new ATOM 0 HB2 GLN A 21 -4.903 5.914 -0.941 1.00 0.27 H new ATOM 0 HB3 GLN A 21 -3.615 6.398 -2.027 1.00 0.27 H new ATOM 0 HG2 GLN A 21 -5.575 4.129 -2.502 1.00 0.30 H new ATOM 0 HG3 GLN A 21 -5.641 5.713 -3.249 1.00 0.30 H new ATOM 0 HE21 GLN A 21 -5.366 3.010 -4.455 1.00 1.78 H new ATOM 0 HE22 GLN A 21 -3.885 3.066 -5.417 1.00 1.78 H new ATOM 335 N ALA A 22 -2.921 5.508 1.170 1.00 0.27 N ATOM 336 CA ALA A 22 -2.187 6.182 2.235 1.00 0.33 C ATOM 337 C ALA A 22 -1.053 5.306 2.753 1.00 0.31 C ATOM 338 O ALA A 22 -0.015 5.804 3.186 1.00 0.34 O ATOM 339 CB ALA A 22 -3.122 6.560 3.374 1.00 0.38 C ATOM 0 H ALA A 22 -3.879 5.256 1.414 1.00 0.27 H new ATOM 0 HA ALA A 22 -1.755 7.093 1.821 1.00 0.33 H new ATOM 0 HB1 ALA A 22 -2.555 7.062 4.159 1.00 0.38 H new ATOM 0 HB2 ALA A 22 -3.897 7.230 3.001 1.00 0.38 H new ATOM 0 HB3 ALA A 22 -3.584 5.660 3.779 1.00 0.38 H new ATOM 345 N ASP A 23 -1.254 4.000 2.700 1.00 0.28 N ATOM 346 CA ASP A 23 -0.252 3.054 3.164 1.00 0.28 C ATOM 347 C ASP A 23 0.833 2.886 2.112 1.00 0.24 C ATOM 348 O ASP A 23 1.996 2.648 2.434 1.00 0.24 O ATOM 349 CB ASP A 23 -0.886 1.702 3.486 1.00 0.30 C ATOM 350 CG ASP A 23 0.049 0.812 4.277 1.00 0.36 C ATOM 351 OD1 ASP A 23 0.158 1.007 5.505 1.00 0.57 O ATOM 352 OD2 ASP A 23 0.678 -0.084 3.681 1.00 0.55 O ATOM 0 H ASP A 23 -2.105 3.569 2.339 1.00 0.28 H new ATOM 0 HA ASP A 23 0.194 3.448 4.077 1.00 0.28 H new ATOM 0 HB2 ASP A 23 -1.804 1.858 4.052 1.00 0.30 H new ATOM 0 HB3 ASP A 23 -1.165 1.202 2.558 1.00 0.30 H new ATOM 357 N LEU A 24 0.446 3.042 0.847 1.00 0.24 N ATOM 358 CA LEU A 24 1.398 2.997 -0.256 1.00 0.22 C ATOM 359 C LEU A 24 2.427 4.108 -0.119 1.00 0.23 C ATOM 360 O LEU A 24 3.557 3.974 -0.580 1.00 0.22 O ATOM 361 CB LEU A 24 0.685 3.125 -1.601 1.00 0.26 C ATOM 362 CG LEU A 24 -0.198 1.942 -1.990 1.00 0.29 C ATOM 363 CD1 LEU A 24 -0.805 2.174 -3.361 1.00 0.32 C ATOM 364 CD2 LEU A 24 0.597 0.644 -1.972 1.00 0.27 C ATOM 0 H LEU A 24 -0.521 3.201 0.563 1.00 0.24 H new ATOM 0 HA LEU A 24 1.904 2.032 -0.218 1.00 0.22 H new ATOM 0 HB2 LEU A 24 0.070 4.025 -1.583 1.00 0.26 H new ATOM 0 HB3 LEU A 24 1.435 3.267 -2.379 1.00 0.26 H new ATOM 0 HG LEU A 24 -1.002 1.856 -1.259 1.00 0.29 H new ATOM 0 HD11 LEU A 24 -1.433 1.325 -3.629 1.00 0.32 H new ATOM 0 HD12 LEU A 24 -1.410 3.081 -3.343 1.00 0.32 H new ATOM 0 HD13 LEU A 24 -0.009 2.284 -4.098 1.00 0.32 H new ATOM 0 HD21 LEU A 24 -0.053 -0.185 -2.252 1.00 0.27 H new ATOM 0 HD22 LEU A 24 1.423 0.713 -2.680 1.00 0.27 H new ATOM 0 HD23 LEU A 24 0.991 0.473 -0.970 1.00 0.27 H new ATOM 376 N ALA A 25 2.032 5.193 0.537 1.00 0.26 N ATOM 377 CA ALA A 25 2.932 6.307 0.784 1.00 0.30 C ATOM 378 C ALA A 25 4.121 5.860 1.623 1.00 0.28 C ATOM 379 O ALA A 25 5.227 6.387 1.496 1.00 0.33 O ATOM 380 CB ALA A 25 2.184 7.439 1.473 1.00 0.37 C ATOM 0 H ALA A 25 1.091 5.323 0.907 1.00 0.26 H new ATOM 0 HA ALA A 25 3.310 6.670 -0.172 1.00 0.30 H new ATOM 0 HB1 ALA A 25 2.867 8.269 1.654 1.00 0.37 H new ATOM 0 HB2 ALA A 25 1.365 7.775 0.836 1.00 0.37 H new ATOM 0 HB3 ALA A 25 1.783 7.085 2.423 1.00 0.37 H new ATOM 386 N LYS A 26 3.879 4.874 2.470 1.00 0.26 N ATOM 387 CA LYS A 26 4.919 4.307 3.311 1.00 0.28 C ATOM 388 C LYS A 26 5.595 3.130 2.612 1.00 0.22 C ATOM 389 O LYS A 26 6.824 3.025 2.596 1.00 0.22 O ATOM 390 CB LYS A 26 4.326 3.851 4.644 1.00 0.38 C ATOM 391 CG LYS A 26 3.707 4.975 5.463 1.00 0.49 C ATOM 392 CD LYS A 26 4.726 6.053 5.798 1.00 1.26 C ATOM 393 CE LYS A 26 4.161 7.086 6.763 1.00 1.78 C ATOM 394 NZ LYS A 26 2.937 7.742 6.232 1.00 2.48 N ATOM 0 H LYS A 26 2.961 4.446 2.594 1.00 0.26 H new ATOM 0 HA LYS A 26 5.668 5.076 3.498 1.00 0.28 H new ATOM 0 HB2 LYS A 26 3.566 3.094 4.452 1.00 0.38 H new ATOM 0 HB3 LYS A 26 5.109 3.374 5.234 1.00 0.38 H new ATOM 0 HG2 LYS A 26 2.879 5.416 4.908 1.00 0.49 H new ATOM 0 HG3 LYS A 26 3.292 4.568 6.385 1.00 0.49 H new ATOM 0 HD2 LYS A 26 5.611 5.592 6.236 1.00 1.26 H new ATOM 0 HD3 LYS A 26 5.045 6.549 4.881 1.00 1.26 H new ATOM 0 HE2 LYS A 26 3.930 6.604 7.713 1.00 1.78 H new ATOM 0 HE3 LYS A 26 4.918 7.844 6.966 1.00 1.78 H new ATOM 0 HZ1 LYS A 26 2.676 8.539 6.847 1.00 2.48 H new ATOM 0 HZ2 LYS A 26 3.121 8.093 5.270 1.00 2.48 H new ATOM 0 HZ3 LYS A 26 2.158 7.054 6.207 1.00 2.48 H new HETATM 408 N 0A1 A 27 4.780 2.249 2.034 1.00 0.21 N HETATM 409 CA 0A1 A 27 5.279 1.047 1.369 1.00 0.19 C HETATM 410 CB 0A1 A 27 4.115 0.157 0.920 1.00 0.23 C HETATM 411 CG 0A1 A 27 4.538 -1.009 0.048 1.00 0.22 C HETATM 412 CD1 0A1 A 27 4.186 -1.060 -1.295 1.00 1.04 C HETATM 413 CE1 0A1 A 27 4.576 -2.112 -2.094 1.00 1.12 C HETATM 414 CZ 0A1 A 27 5.329 -3.140 -1.560 1.00 0.33 C HETATM 415 OH 0A1 A 27 5.726 -4.203 -2.356 1.00 0.42 O HETATM 416 CM 0A1 A 27 4.723 -4.479 -3.345 1.00 0.78 C HETATM 417 CE2 0A1 A 27 5.693 -3.111 -0.231 1.00 1.02 C HETATM 418 CD2 0A1 A 27 5.298 -2.050 0.564 1.00 1.06 C HETATM 419 C 0A1 A 27 6.154 1.385 0.167 1.00 0.15 C HETATM 420 O 0A1 A 27 7.319 0.995 0.115 1.00 0.19 O HETATM 0 HMC3 0A1 A 27 3.785 -4.733 -2.851 1.00 0.78 H new HETATM 0 HMC2 0A1 A 27 4.577 -3.599 -3.971 1.00 0.78 H new HETATM 0 HMC1 0A1 A 27 5.044 -5.316 -3.965 1.00 0.78 H new HETATM 0 HBC2 0A1 A 27 3.603 -0.228 1.802 1.00 0.23 H new HETATM 0 HBC1 0A1 A 27 3.395 0.765 0.373 1.00 0.23 H new HETATM 0 HN1 0A1 A 27 3.776 2.393 2.141 1.00 0.21 H new HETATM 0 HE2 0A1 A 27 6.289 -3.920 0.191 1.00 1.02 H new HETATM 0 HE1 0A1 A 27 4.291 -2.133 -3.146 1.00 1.12 H new HETATM 0 HD2 0A1 A 27 5.589 -2.031 1.614 1.00 1.06 H new HETATM 0 HD1 0A1 A 27 3.591 -0.254 -1.724 1.00 1.04 H new HETATM 0 HA 0A1 A 27 5.890 0.510 2.095 1.00 0.19 H new ATOM 432 N GLN A 28 5.594 2.127 -0.783 1.00 0.15 N ATOM 433 CA GLN A 28 6.265 2.391 -2.053 1.00 0.22 C ATOM 434 C GLN A 28 7.546 3.186 -1.850 1.00 0.27 C ATOM 435 O GLN A 28 8.450 3.142 -2.683 1.00 0.36 O ATOM 436 CB GLN A 28 5.328 3.129 -3.006 1.00 0.27 C ATOM 437 CG GLN A 28 4.100 2.320 -3.387 1.00 0.37 C ATOM 438 CD GLN A 28 3.190 3.052 -4.351 1.00 0.45 C ATOM 439 OE1 GLN A 28 3.124 4.279 -4.352 1.00 0.72 O ATOM 440 NE2 GLN A 28 2.481 2.302 -5.175 1.00 0.38 N ATOM 0 H GLN A 28 4.674 2.558 -0.698 1.00 0.15 H new ATOM 0 HA GLN A 28 6.534 1.431 -2.494 1.00 0.22 H new ATOM 0 HB2 GLN A 28 5.010 4.062 -2.542 1.00 0.27 H new ATOM 0 HB3 GLN A 28 5.875 3.393 -3.911 1.00 0.27 H new ATOM 0 HG2 GLN A 28 4.416 1.379 -3.837 1.00 0.37 H new ATOM 0 HG3 GLN A 28 3.541 2.071 -2.485 1.00 0.37 H new ATOM 0 HE21 GLN A 28 2.566 1.286 -5.141 1.00 0.38 H new ATOM 0 HE22 GLN A 28 1.848 2.739 -5.846 1.00 0.38 H new ATOM 449 N LYS A 29 7.618 3.903 -0.740 1.00 0.26 N ATOM 450 CA LYS A 29 8.805 4.650 -0.385 1.00 0.36 C ATOM 451 C LYS A 29 9.982 3.705 -0.136 1.00 0.43 C ATOM 452 O LYS A 29 11.026 3.813 -0.782 1.00 0.55 O ATOM 453 CB LYS A 29 8.513 5.491 0.856 1.00 0.38 C ATOM 454 CG LYS A 29 9.734 6.172 1.424 1.00 0.53 C ATOM 455 CD LYS A 29 9.390 7.037 2.622 1.00 0.84 C ATOM 456 CE LYS A 29 10.642 7.472 3.363 1.00 1.50 C ATOM 457 NZ LYS A 29 11.384 6.304 3.909 1.00 2.36 N ATOM 0 H LYS A 29 6.857 3.981 -0.065 1.00 0.26 H new ATOM 0 HA LYS A 29 9.079 5.309 -1.209 1.00 0.36 H new ATOM 0 HB2 LYS A 29 7.769 6.247 0.606 1.00 0.38 H new ATOM 0 HB3 LYS A 29 8.074 4.853 1.622 1.00 0.38 H new ATOM 0 HG2 LYS A 29 10.467 5.420 1.717 1.00 0.53 H new ATOM 0 HG3 LYS A 29 10.199 6.787 0.653 1.00 0.53 H new ATOM 0 HD2 LYS A 29 8.836 7.916 2.292 1.00 0.84 H new ATOM 0 HD3 LYS A 29 8.738 6.484 3.298 1.00 0.84 H new ATOM 0 HE2 LYS A 29 11.289 8.033 2.689 1.00 1.50 H new ATOM 0 HE3 LYS A 29 10.370 8.144 4.176 1.00 1.50 H new ATOM 0 HZ1 LYS A 29 11.979 6.612 4.705 1.00 2.36 H new ATOM 0 HZ2 LYS A 29 10.707 5.587 4.240 1.00 2.36 H new ATOM 0 HZ3 LYS A 29 11.985 5.896 3.165 1.00 2.36 H new ATOM 471 N ASP A 30 9.812 2.781 0.804 1.00 0.41 N ATOM 472 CA ASP A 30 10.849 1.796 1.102 1.00 0.52 C ATOM 473 C ASP A 30 11.009 0.823 -0.060 1.00 0.49 C ATOM 474 O ASP A 30 12.112 0.373 -0.365 1.00 0.61 O ATOM 475 CB ASP A 30 10.513 1.029 2.382 1.00 0.57 C ATOM 476 CG ASP A 30 11.649 0.133 2.847 1.00 0.71 C ATOM 477 OD1 ASP A 30 11.712 -1.029 2.391 1.00 0.75 O ATOM 478 OD2 ASP A 30 12.491 0.584 3.652 1.00 0.94 O ATOM 0 H ASP A 30 8.969 2.693 1.372 1.00 0.41 H new ATOM 0 HA ASP A 30 11.789 2.327 1.250 1.00 0.52 H new ATOM 0 HB2 ASP A 30 10.270 1.739 3.172 1.00 0.57 H new ATOM 0 HB3 ASP A 30 9.623 0.422 2.214 1.00 0.57 H new ATOM 483 N LEU A 31 9.893 0.521 -0.713 1.00 0.37 N ATOM 484 CA LEU A 31 9.875 -0.415 -1.827 1.00 0.41 C ATOM 485 C LEU A 31 10.728 0.112 -2.980 1.00 0.58 C ATOM 486 O LEU A 31 11.440 -0.653 -3.626 1.00 0.65 O ATOM 487 CB LEU A 31 8.415 -0.651 -2.268 1.00 0.39 C ATOM 488 CG LEU A 31 8.128 -1.816 -3.232 1.00 0.55 C ATOM 489 CD1 LEU A 31 8.493 -1.451 -4.653 1.00 1.16 C ATOM 490 CD2 LEU A 31 8.848 -3.088 -2.808 1.00 1.33 C ATOM 0 H LEU A 31 8.981 0.916 -0.486 1.00 0.37 H new ATOM 0 HA LEU A 31 10.303 -1.367 -1.514 1.00 0.41 H new ATOM 0 HB2 LEU A 31 7.816 -0.806 -1.370 1.00 0.39 H new ATOM 0 HB3 LEU A 31 8.056 0.265 -2.736 1.00 0.39 H new ATOM 0 HG LEU A 31 7.056 -2.009 -3.190 1.00 0.55 H new ATOM 0 HD11 LEU A 31 8.279 -2.293 -5.311 1.00 1.16 H new ATOM 0 HD12 LEU A 31 7.909 -0.587 -4.968 1.00 1.16 H new ATOM 0 HD13 LEU A 31 9.555 -1.210 -4.705 1.00 1.16 H new ATOM 0 HD21 LEU A 31 8.620 -3.887 -3.513 1.00 1.33 H new ATOM 0 HD22 LEU A 31 9.923 -2.910 -2.796 1.00 1.33 H new ATOM 0 HD23 LEU A 31 8.517 -3.379 -1.811 1.00 1.33 H new ATOM 502 N ALA A 32 10.665 1.419 -3.222 1.00 0.66 N ATOM 503 CA ALA A 32 11.466 2.043 -4.272 1.00 0.86 C ATOM 504 C ALA A 32 12.956 1.928 -3.964 1.00 0.94 C ATOM 505 O ALA A 32 13.780 1.757 -4.868 1.00 1.08 O ATOM 506 CB ALA A 32 11.073 3.500 -4.445 1.00 0.96 C ATOM 0 H ALA A 32 10.068 2.066 -2.706 1.00 0.66 H new ATOM 0 HA ALA A 32 11.270 1.515 -5.205 1.00 0.86 H new ATOM 0 HB1 ALA A 32 11.680 3.950 -5.231 1.00 0.96 H new ATOM 0 HB2 ALA A 32 10.020 3.563 -4.719 1.00 0.96 H new ATOM 0 HB3 ALA A 32 11.237 4.035 -3.509 1.00 0.96 H new ATOM 512 N ASP A 33 13.298 2.027 -2.686 1.00 0.91 N ATOM 513 CA ASP A 33 14.682 1.873 -2.249 1.00 1.06 C ATOM 514 C ASP A 33 15.112 0.420 -2.394 1.00 1.02 C ATOM 515 O ASP A 33 16.204 0.125 -2.884 1.00 1.18 O ATOM 516 CB ASP A 33 14.836 2.326 -0.794 1.00 1.12 C ATOM 517 CG ASP A 33 16.271 2.258 -0.309 1.00 1.31 C ATOM 518 OD1 ASP A 33 17.014 3.245 -0.497 1.00 1.46 O ATOM 519 OD2 ASP A 33 16.662 1.227 0.277 1.00 1.38 O ATOM 0 H ASP A 33 12.636 2.213 -1.932 1.00 0.91 H new ATOM 0 HA ASP A 33 15.320 2.497 -2.875 1.00 1.06 H new ATOM 0 HB2 ASP A 33 14.472 3.349 -0.696 1.00 1.12 H new ATOM 0 HB3 ASP A 33 14.211 1.702 -0.155 1.00 1.12 H new HETATM 524 N 0A1 A 34 14.224 -0.480 -1.986 1.00 0.84 N HETATM 525 CA 0A1 A 34 14.464 -1.916 -2.062 1.00 0.82 C HETATM 526 CB 0A1 A 34 13.296 -2.664 -1.419 1.00 0.66 C HETATM 527 CG 0A1 A 34 13.483 -4.163 -1.356 1.00 0.70 C HETATM 528 CD1 0A1 A 34 12.668 -5.015 -2.088 1.00 1.27 C HETATM 529 CE1 0A1 A 34 12.837 -6.386 -2.034 1.00 1.35 C HETATM 530 CZ 0A1 A 34 13.830 -6.925 -1.243 1.00 0.94 C HETATM 531 OH 0A1 A 34 13.986 -8.307 -1.200 1.00 1.11 O HETATM 532 CM 0A1 A 34 14.956 -8.694 -0.215 1.00 1.53 C HETATM 533 CE2 0A1 A 34 14.655 -6.090 -0.506 1.00 1.52 C HETATM 534 CD2 0A1 A 34 14.477 -4.723 -0.565 1.00 1.45 C HETATM 535 C 0A1 A 34 14.648 -2.368 -3.511 1.00 0.88 C HETATM 536 O 0A1 A 34 15.444 -3.261 -3.798 1.00 1.46 O HETATM 0 HMC3 0A1 A 34 15.919 -8.245 -0.457 1.00 1.53 H new HETATM 0 HMC2 0A1 A 34 14.633 -8.352 0.768 1.00 1.53 H new HETATM 0 HMC1 0A1 A 34 15.054 -9.780 -0.207 1.00 1.53 H new HETATM 0 HBC2 0A1 A 34 13.148 -2.284 -0.408 1.00 0.66 H new HETATM 0 HBC1 0A1 A 34 12.386 -2.445 -1.978 1.00 0.66 H new HETATM 0 HN1 0A1 A 34 13.372 -0.128 -1.549 1.00 0.84 H new HETATM 0 HE2 0A1 A 34 15.442 -6.512 0.119 1.00 1.52 H new HETATM 0 HE1 0A1 A 34 12.187 -7.040 -2.615 1.00 1.35 H new HETATM 0 HD2 0A1 A 34 15.128 -4.072 0.019 1.00 1.45 H new HETATM 0 HD1 0A1 A 34 11.882 -4.596 -2.716 1.00 1.27 H new HETATM 0 HA 0A1 A 34 15.383 -2.143 -1.522 1.00 0.82 H new HETATM 548 N NH2 A 35 13.911 -1.750 -4.423 1.00 1.14 N TER 551 NH2 A 35