USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 276 hydrogens (5 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 Set 1.1: A 4 LYS NZ :NH3+ -115:sc= 0.555 (180deg=-0.086) USER MOD Set 1.2: A 20 TYR OH : rot 180:sc= 0.729 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 138:sc= -0.054 (180deg=-0.357) USER MOD Single : A 7 LYS NZ :NH3+ 171:sc=-0.00224 (180deg=-0.104) USER MOD Single : A 11 ASN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.061) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= -0.0357 (180deg=-0.331) USER MOD Single : A 34 TYR OH : rot 180:sc= -0.251 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 14.267 -3.416 5.170 1.00 0.00 C HETATM 2 O ACE A 0 13.866 -3.536 6.329 1.00 0.00 O HETATM 3 CH3 ACE A 0 14.728 -2.084 4.649 1.00 0.00 C HETATM 0 H1 ACE A 0 15.769 -2.157 4.334 1.00 0.00 H new HETATM 0 H2 ACE A 0 14.111 -1.793 3.799 1.00 0.00 H new HETATM 0 H3 ACE A 0 14.638 -1.335 5.436 1.00 0.00 H new ATOM 7 N PRO A 1 14.301 -4.455 4.323 1.00 0.00 N ATOM 8 CA PRO A 1 13.473 -4.520 3.114 1.00 0.00 C ATOM 9 C PRO A 1 12.006 -4.223 3.416 1.00 0.00 C ATOM 10 O PRO A 1 11.387 -4.895 4.242 1.00 0.00 O ATOM 11 CB PRO A 1 13.636 -5.975 2.656 1.00 0.00 C ATOM 12 CG PRO A 1 14.953 -6.409 3.195 1.00 0.00 C ATOM 13 CD PRO A 1 15.158 -5.644 4.480 1.00 0.00 C ATOM 0 HA PRO A 1 13.773 -3.786 2.366 1.00 0.00 H new ATOM 0 HB2 PRO A 1 12.829 -6.601 3.038 1.00 0.00 H new ATOM 0 HB3 PRO A 1 13.611 -6.051 1.569 1.00 0.00 H new ATOM 0 HG2 PRO A 1 14.964 -7.484 3.376 1.00 0.00 H new ATOM 0 HG3 PRO A 1 15.752 -6.198 2.485 1.00 0.00 H new ATOM 0 HD2 PRO A 1 14.867 -6.235 5.348 1.00 0.00 H new ATOM 0 HD3 PRO A 1 16.203 -5.368 4.619 1.00 0.00 H new ATOM 21 N PRO A 2 11.434 -3.209 2.758 1.00 0.00 N ATOM 22 CA PRO A 2 10.046 -2.806 2.996 1.00 0.00 C ATOM 23 C PRO A 2 9.047 -3.839 2.489 1.00 0.00 C ATOM 24 O PRO A 2 9.237 -4.441 1.429 1.00 0.00 O ATOM 25 CB PRO A 2 9.909 -1.499 2.218 1.00 0.00 C ATOM 26 CG PRO A 2 10.969 -1.542 1.175 1.00 0.00 C ATOM 27 CD PRO A 2 12.091 -2.381 1.730 1.00 0.00 C ATOM 0 HA PRO A 2 9.832 -2.703 4.060 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.920 -1.412 1.768 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.038 -0.637 2.873 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.585 -1.973 0.251 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.319 -0.537 0.937 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.552 -2.995 0.956 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.880 -1.762 2.158 1.00 0.00 H new ATOM 35 N LYS A 3 7.984 -4.042 3.249 1.00 0.00 N ATOM 36 CA LYS A 3 6.972 -5.021 2.895 1.00 0.00 C ATOM 37 C LYS A 3 5.760 -4.337 2.284 1.00 0.00 C ATOM 38 O LYS A 3 5.312 -3.297 2.770 1.00 0.00 O ATOM 39 CB LYS A 3 6.561 -5.836 4.123 1.00 0.00 C ATOM 40 CG LYS A 3 7.671 -6.726 4.654 1.00 0.00 C ATOM 41 CD LYS A 3 7.199 -7.557 5.834 1.00 0.00 C ATOM 42 CE LYS A 3 8.304 -8.460 6.352 1.00 0.00 C ATOM 43 NZ LYS A 3 7.867 -9.257 7.526 1.00 0.00 N ATOM 0 H LYS A 3 7.800 -3.540 4.118 1.00 0.00 H new ATOM 0 HA LYS A 3 7.396 -5.700 2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.242 -5.155 4.912 1.00 0.00 H new ATOM 0 HB3 LYS A 3 5.700 -6.454 3.868 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.022 -7.385 3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 3 8.519 -6.111 4.956 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.861 -6.898 6.633 1.00 0.00 H new ATOM 0 HD3 LYS A 3 6.342 -8.162 5.536 1.00 0.00 H new ATOM 0 HE2 LYS A 3 8.625 -9.133 5.557 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.168 -7.855 6.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.651 -9.860 7.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.585 -8.616 8.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.059 -9.854 7.259 1.00 0.00 H new ATOM 57 N LYS A 4 5.242 -4.918 1.214 1.00 0.00 N ATOM 58 CA LYS A 4 4.115 -4.342 0.499 1.00 0.00 C ATOM 59 C LYS A 4 2.813 -4.588 1.253 1.00 0.00 C ATOM 60 O LYS A 4 2.523 -5.722 1.645 1.00 0.00 O ATOM 61 CB LYS A 4 4.017 -4.940 -0.912 1.00 0.00 C ATOM 62 CG LYS A 4 2.844 -4.406 -1.721 1.00 0.00 C ATOM 63 CD LYS A 4 2.743 -5.085 -3.075 1.00 0.00 C ATOM 64 CE LYS A 4 1.505 -4.624 -3.829 1.00 0.00 C ATOM 65 NZ LYS A 4 0.253 -5.008 -3.122 1.00 0.00 N ATOM 0 H LYS A 4 5.587 -5.793 0.820 1.00 0.00 H new ATOM 0 HA LYS A 4 4.277 -3.267 0.422 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.942 -4.733 -1.450 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.929 -6.024 -0.833 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.919 -4.560 -1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.957 -3.331 -1.860 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.634 -4.864 -3.663 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.709 -6.166 -2.941 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.536 -3.541 -3.951 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.506 -5.058 -4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.278 -5.689 -3.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.490 -5.443 -2.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.329 -4.161 -2.962 1.00 0.00 H new ATOM 79 N PRO A 5 2.017 -3.530 1.485 1.00 0.00 N ATOM 80 CA PRO A 5 0.687 -3.672 2.078 1.00 0.00 C ATOM 81 C PRO A 5 -0.263 -4.424 1.149 1.00 0.00 C ATOM 82 O PRO A 5 -0.062 -4.460 -0.070 1.00 0.00 O ATOM 83 CB PRO A 5 0.220 -2.228 2.277 1.00 0.00 C ATOM 84 CG PRO A 5 1.028 -1.418 1.326 1.00 0.00 C ATOM 85 CD PRO A 5 2.353 -2.118 1.208 1.00 0.00 C ATOM 0 HA PRO A 5 0.706 -4.246 3.004 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.846 -2.128 2.072 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.379 -1.902 3.305 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.536 -1.349 0.356 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.156 -0.399 1.692 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.786 -1.995 0.215 1.00 0.00 H new ATOM 0 HD3 PRO A 5 3.078 -1.729 1.923 1.00 0.00 H new ATOM 93 N LYS A 6 -1.283 -5.032 1.729 1.00 0.00 N ATOM 94 CA LYS A 6 -2.250 -5.798 0.960 1.00 0.00 C ATOM 95 C LYS A 6 -3.257 -4.871 0.296 1.00 0.00 C ATOM 96 O LYS A 6 -3.789 -3.961 0.933 1.00 0.00 O ATOM 97 CB LYS A 6 -2.966 -6.798 1.867 1.00 0.00 C ATOM 98 CG LYS A 6 -2.026 -7.810 2.494 1.00 0.00 C ATOM 99 CD LYS A 6 -2.749 -8.708 3.481 1.00 0.00 C ATOM 100 CE LYS A 6 -1.797 -9.695 4.139 1.00 0.00 C ATOM 101 NZ LYS A 6 -0.681 -9.007 4.839 1.00 0.00 N ATOM 0 H LYS A 6 -1.464 -5.010 2.733 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.721 -6.346 0.180 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.486 -6.256 2.657 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.725 -7.325 1.289 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.572 -8.419 1.712 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.215 -7.288 3.002 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.228 -8.097 4.247 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.541 -9.253 2.966 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.347 -10.310 4.851 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.392 -10.367 3.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.507 -9.470 5.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.179 -9.058 4.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.933 -8.011 4.998 1.00 0.00 H new ATOM 115 N LYS A 7 -3.500 -5.097 -0.986 1.00 0.00 N ATOM 116 CA LYS A 7 -4.434 -4.282 -1.746 1.00 0.00 C ATOM 117 C LYS A 7 -5.856 -4.807 -1.578 1.00 0.00 C ATOM 118 O LYS A 7 -6.177 -5.904 -2.034 1.00 0.00 O ATOM 119 CB LYS A 7 -4.052 -4.278 -3.233 1.00 0.00 C ATOM 120 CG LYS A 7 -4.926 -3.378 -4.098 1.00 0.00 C ATOM 121 CD LYS A 7 -4.521 -3.469 -5.562 1.00 0.00 C ATOM 122 CE LYS A 7 -5.402 -2.602 -6.451 1.00 0.00 C ATOM 123 NZ LYS A 7 -5.296 -1.157 -6.115 1.00 0.00 N ATOM 0 H LYS A 7 -3.060 -5.843 -1.524 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.387 -3.261 -1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.014 -3.960 -3.329 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.109 -5.297 -3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.972 -3.665 -3.988 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.841 -2.346 -3.757 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.481 -3.161 -5.671 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.582 -4.506 -5.892 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.121 -2.752 -7.493 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.440 -2.921 -6.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.790 -0.595 -6.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.730 -0.984 -5.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.294 -0.880 -6.086 1.00 0.00 H new ATOM 137 N PRO A 8 -6.715 -4.040 -0.893 1.00 0.00 N ATOM 138 CA PRO A 8 -8.128 -4.385 -0.730 1.00 0.00 C ATOM 139 C PRO A 8 -8.881 -4.322 -2.054 1.00 0.00 C ATOM 140 O PRO A 8 -9.111 -3.242 -2.596 1.00 0.00 O ATOM 141 CB PRO A 8 -8.660 -3.319 0.238 1.00 0.00 C ATOM 142 CG PRO A 8 -7.462 -2.651 0.811 1.00 0.00 C ATOM 143 CD PRO A 8 -6.376 -2.784 -0.213 1.00 0.00 C ATOM 0 HA PRO A 8 -8.259 -5.403 -0.364 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.295 -2.602 -0.282 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.267 -3.772 1.022 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.667 -1.602 1.026 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.169 -3.118 1.751 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.367 -1.941 -0.904 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.389 -2.828 0.248 1.00 0.00 H new ATOM 151 N GLY A 9 -9.241 -5.480 -2.582 1.00 0.00 N ATOM 152 CA GLY A 9 -9.935 -5.524 -3.852 1.00 0.00 C ATOM 153 C GLY A 9 -11.392 -5.907 -3.708 1.00 0.00 C ATOM 154 O GLY A 9 -12.269 -5.274 -4.295 1.00 0.00 O ATOM 0 H GLY A 9 -9.066 -6.390 -2.155 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.866 -4.548 -4.333 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.439 -6.239 -4.508 1.00 0.00 H new ATOM 158 N ASP A 10 -11.652 -6.933 -2.917 1.00 0.00 N ATOM 159 CA ASP A 10 -13.011 -7.435 -2.732 1.00 0.00 C ATOM 160 C ASP A 10 -13.642 -6.842 -1.476 1.00 0.00 C ATOM 161 O ASP A 10 -13.022 -6.846 -0.411 1.00 0.00 O ATOM 162 CB ASP A 10 -13.001 -8.963 -2.649 1.00 0.00 C ATOM 163 CG ASP A 10 -14.362 -9.542 -2.319 1.00 0.00 C ATOM 164 OD1 ASP A 10 -15.255 -9.509 -3.191 1.00 0.00 O ATOM 165 OD2 ASP A 10 -14.531 -10.061 -1.197 1.00 0.00 O ATOM 0 H ASP A 10 -10.941 -7.439 -2.389 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.610 -7.131 -3.591 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -12.658 -9.372 -3.600 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.284 -9.276 -1.890 1.00 0.00 H new ATOM 170 N ASN A 11 -14.867 -6.325 -1.614 1.00 0.00 N ATOM 171 CA ASN A 11 -15.592 -5.715 -0.491 1.00 0.00 C ATOM 172 C ASN A 11 -14.780 -4.593 0.141 1.00 0.00 C ATOM 173 O ASN A 11 -14.625 -4.530 1.361 1.00 0.00 O ATOM 174 CB ASN A 11 -15.943 -6.766 0.571 1.00 0.00 C ATOM 175 CG ASN A 11 -17.167 -7.592 0.205 1.00 0.00 C ATOM 176 OD1 ASN A 11 -17.482 -7.775 -0.972 1.00 0.00 O ATOM 177 ND2 ASN A 11 -17.865 -8.106 1.209 1.00 0.00 N ATOM 0 H ASN A 11 -15.380 -6.316 -2.495 1.00 0.00 H new ATOM 0 HA ASN A 11 -16.516 -5.295 -0.888 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.091 -7.431 0.712 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -16.119 -6.267 1.524 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -18.691 -8.673 1.018 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -17.576 -7.934 2.172 1.00 0.00 H new ATOM 184 N ALA A 12 -14.274 -3.698 -0.692 1.00 0.00 N ATOM 185 CA ALA A 12 -13.427 -2.622 -0.218 1.00 0.00 C ATOM 186 C ALA A 12 -13.988 -1.265 -0.606 1.00 0.00 C ATOM 187 O ALA A 12 -14.520 -1.088 -1.705 1.00 0.00 O ATOM 188 CB ALA A 12 -12.023 -2.780 -0.767 1.00 0.00 C ATOM 0 H ALA A 12 -14.437 -3.698 -1.699 1.00 0.00 H new ATOM 0 HA ALA A 12 -13.395 -2.676 0.870 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.396 -1.965 -0.404 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.608 -3.732 -0.436 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.053 -2.756 -1.856 1.00 0.00 H new ATOM 194 N THR A 13 -13.871 -0.314 0.300 1.00 0.00 N ATOM 195 CA THR A 13 -14.316 1.037 0.044 1.00 0.00 C ATOM 196 C THR A 13 -13.159 1.876 -0.485 1.00 0.00 C ATOM 197 O THR A 13 -12.003 1.620 -0.143 1.00 0.00 O ATOM 198 CB THR A 13 -14.878 1.685 1.320 1.00 0.00 C ATOM 199 OG1 THR A 13 -13.896 1.647 2.366 1.00 0.00 O ATOM 200 CG2 THR A 13 -16.136 0.970 1.775 1.00 0.00 C ATOM 0 H THR A 13 -13.468 -0.456 1.226 1.00 0.00 H new ATOM 0 HA THR A 13 -15.109 0.995 -0.702 1.00 0.00 H new ATOM 0 HB THR A 13 -15.127 2.722 1.096 1.00 0.00 H new ATOM 0 HG1 THR A 13 -14.262 2.063 3.174 1.00 0.00 H new ATOM 0 HG21 THR A 13 -16.517 1.444 2.679 1.00 0.00 H new ATOM 0 HG22 THR A 13 -16.890 1.026 0.990 1.00 0.00 H new ATOM 0 HG23 THR A 13 -15.906 -0.075 1.983 1.00 0.00 H new ATOM 208 N PRO A 14 -13.437 2.875 -1.336 1.00 0.00 N ATOM 209 CA PRO A 14 -12.407 3.795 -1.833 1.00 0.00 C ATOM 210 C PRO A 14 -11.638 4.457 -0.692 1.00 0.00 C ATOM 211 O PRO A 14 -10.466 4.801 -0.834 1.00 0.00 O ATOM 212 CB PRO A 14 -13.208 4.830 -2.622 1.00 0.00 C ATOM 213 CG PRO A 14 -14.432 4.106 -3.046 1.00 0.00 C ATOM 214 CD PRO A 14 -14.762 3.177 -1.907 1.00 0.00 C ATOM 0 HA PRO A 14 -11.650 3.287 -2.430 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -13.452 5.696 -2.007 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.646 5.197 -3.481 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.251 4.799 -3.238 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -14.261 3.551 -3.968 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.419 3.650 -1.177 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.268 2.276 -2.254 1.00 0.00 H new ATOM 222 N GLU A 15 -12.310 4.609 0.446 1.00 0.00 N ATOM 223 CA GLU A 15 -11.690 5.150 1.648 1.00 0.00 C ATOM 224 C GLU A 15 -10.569 4.231 2.136 1.00 0.00 C ATOM 225 O GLU A 15 -9.533 4.695 2.621 1.00 0.00 O ATOM 226 CB GLU A 15 -12.741 5.327 2.748 1.00 0.00 C ATOM 227 CG GLU A 15 -12.183 5.873 4.049 1.00 0.00 C ATOM 228 CD GLU A 15 -13.228 5.941 5.139 1.00 0.00 C ATOM 229 OE1 GLU A 15 -13.308 4.996 5.953 1.00 0.00 O ATOM 230 OE2 GLU A 15 -13.983 6.935 5.182 1.00 0.00 O ATOM 0 H GLU A 15 -13.293 4.362 0.559 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.260 6.122 1.407 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -13.520 5.999 2.388 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.215 4.365 2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -11.357 5.243 4.380 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -11.776 6.869 3.877 1.00 0.00 H new ATOM 237 N LYS A 16 -10.774 2.927 1.990 1.00 0.00 N ATOM 238 CA LYS A 16 -9.790 1.948 2.415 1.00 0.00 C ATOM 239 C LYS A 16 -8.629 1.920 1.430 1.00 0.00 C ATOM 240 O LYS A 16 -7.467 1.784 1.819 1.00 0.00 O ATOM 241 CB LYS A 16 -10.434 0.562 2.523 1.00 0.00 C ATOM 242 CG LYS A 16 -9.508 -0.508 3.090 1.00 0.00 C ATOM 243 CD LYS A 16 -9.132 -0.229 4.540 1.00 0.00 C ATOM 244 CE LYS A 16 -10.346 -0.259 5.460 1.00 0.00 C ATOM 245 NZ LYS A 16 -9.992 0.089 6.860 1.00 0.00 N ATOM 0 H LYS A 16 -11.617 2.526 1.579 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.410 2.229 3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.320 0.632 3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.770 0.250 1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.995 -1.481 3.023 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.603 -0.562 2.485 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.405 -0.969 4.875 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.649 0.746 4.608 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.097 0.440 5.092 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.795 -1.252 5.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.846 0.057 7.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.294 -0.592 7.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.587 1.047 6.888 1.00 0.00 H new ATOM 259 N LEU A 17 -8.954 2.058 0.152 1.00 0.00 N ATOM 260 CA LEU A 17 -7.941 2.120 -0.891 1.00 0.00 C ATOM 261 C LEU A 17 -7.116 3.391 -0.772 1.00 0.00 C ATOM 262 O LEU A 17 -5.921 3.379 -1.034 1.00 0.00 O ATOM 263 CB LEU A 17 -8.564 2.035 -2.286 1.00 0.00 C ATOM 264 CG LEU A 17 -8.866 0.622 -2.803 1.00 0.00 C ATOM 265 CD1 LEU A 17 -7.631 -0.260 -2.718 1.00 0.00 C ATOM 266 CD2 LEU A 17 -10.027 -0.007 -2.048 1.00 0.00 C ATOM 0 H LEU A 17 -9.913 2.129 -0.187 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.287 1.259 -0.755 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.493 2.605 -2.283 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.893 2.523 -2.992 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.156 0.708 -3.850 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.869 -1.257 -3.090 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.833 0.172 -3.322 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.304 -0.329 -1.681 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.216 -1.007 -2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.780 -0.072 -0.988 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.919 0.606 -2.176 1.00 0.00 H new ATOM 278 N ALA A 18 -7.756 4.484 -0.376 1.00 0.00 N ATOM 279 CA ALA A 18 -7.058 5.744 -0.166 1.00 0.00 C ATOM 280 C ALA A 18 -5.989 5.582 0.904 1.00 0.00 C ATOM 281 O ALA A 18 -4.896 6.144 0.805 1.00 0.00 O ATOM 282 CB ALA A 18 -8.042 6.828 0.227 1.00 0.00 C ATOM 0 H ALA A 18 -8.759 4.522 -0.194 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.573 6.036 -1.097 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.508 7.766 0.381 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.778 6.956 -0.566 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.548 6.543 1.149 1.00 0.00 H new ATOM 288 N ALA A 19 -6.320 4.806 1.927 1.00 0.00 N ATOM 289 CA ALA A 19 -5.368 4.458 2.966 1.00 0.00 C ATOM 290 C ALA A 19 -4.251 3.595 2.395 1.00 0.00 C ATOM 291 O ALA A 19 -3.073 3.805 2.692 1.00 0.00 O ATOM 292 CB ALA A 19 -6.070 3.736 4.100 1.00 0.00 C ATOM 0 H ALA A 19 -7.248 4.404 2.057 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.928 5.375 3.358 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.345 3.480 4.873 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.838 4.383 4.523 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.532 2.825 3.720 1.00 0.00 H new ATOM 298 N TYR A 20 -4.631 2.636 1.554 1.00 0.00 N ATOM 299 CA TYR A 20 -3.668 1.762 0.902 1.00 0.00 C ATOM 300 C TYR A 20 -2.738 2.560 0.006 1.00 0.00 C ATOM 301 O TYR A 20 -1.532 2.370 0.047 1.00 0.00 O ATOM 302 CB TYR A 20 -4.376 0.681 0.082 1.00 0.00 C ATOM 303 CG TYR A 20 -3.441 -0.128 -0.792 1.00 0.00 C ATOM 304 CD1 TYR A 20 -2.617 -1.102 -0.245 1.00 0.00 C ATOM 305 CD2 TYR A 20 -3.386 0.081 -2.164 1.00 0.00 C ATOM 306 CE1 TYR A 20 -1.766 -1.844 -1.042 1.00 0.00 C ATOM 307 CE2 TYR A 20 -2.536 -0.656 -2.966 1.00 0.00 C ATOM 308 CZ TYR A 20 -1.728 -1.617 -2.399 1.00 0.00 C ATOM 309 OH TYR A 20 -0.885 -2.360 -3.194 1.00 0.00 O ATOM 0 H TYR A 20 -5.603 2.447 1.310 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.079 1.279 1.682 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.900 0.007 0.760 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.132 1.151 -0.547 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.641 -1.283 0.820 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.019 0.833 -2.612 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.133 -2.600 -0.601 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.505 -0.480 -4.031 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.980 -2.076 -4.127 1.00 0.00 H new ATOM 319 N GLU A 21 -3.301 3.459 -0.792 1.00 0.00 N ATOM 320 CA GLU A 21 -2.509 4.288 -1.695 1.00 0.00 C ATOM 321 C GLU A 21 -1.540 5.163 -0.910 1.00 0.00 C ATOM 322 O GLU A 21 -0.444 5.469 -1.381 1.00 0.00 O ATOM 323 CB GLU A 21 -3.408 5.172 -2.566 1.00 0.00 C ATOM 324 CG GLU A 21 -4.280 4.409 -3.556 1.00 0.00 C ATOM 325 CD GLU A 21 -5.010 5.332 -4.511 1.00 0.00 C ATOM 326 OE1 GLU A 21 -5.979 5.997 -4.085 1.00 0.00 O ATOM 327 OE2 GLU A 21 -4.619 5.400 -5.696 1.00 0.00 O ATOM 0 H GLU A 21 -4.305 3.634 -0.833 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.943 3.619 -2.344 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -4.052 5.765 -1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -2.781 5.872 -3.118 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.659 3.718 -4.126 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.006 3.808 -3.009 1.00 0.00 H new ATOM 334 N LYS A 22 -1.942 5.557 0.292 1.00 0.00 N ATOM 335 CA LYS A 22 -1.088 6.354 1.157 1.00 0.00 C ATOM 336 C LYS A 22 0.110 5.525 1.605 1.00 0.00 C ATOM 337 O LYS A 22 1.252 5.985 1.564 1.00 0.00 O ATOM 338 CB LYS A 22 -1.875 6.859 2.370 1.00 0.00 C ATOM 339 CG LYS A 22 -1.086 7.799 3.277 1.00 0.00 C ATOM 340 CD LYS A 22 -1.893 8.216 4.500 1.00 0.00 C ATOM 341 CE LYS A 22 -3.161 8.974 4.123 1.00 0.00 C ATOM 342 NZ LYS A 22 -2.867 10.267 3.450 1.00 0.00 N ATOM 0 H LYS A 22 -2.856 5.336 0.688 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.730 7.220 0.600 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.769 7.375 2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.209 6.002 2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -0.167 7.308 3.598 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.794 8.686 2.715 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.159 7.330 5.077 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.276 8.842 5.144 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.770 8.354 3.464 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.751 9.160 5.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.751 10.799 3.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.211 10.822 4.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.433 10.085 2.523 1.00 0.00 H new ATOM 356 N GLU A 23 -0.154 4.289 2.003 1.00 0.00 N ATOM 357 CA GLU A 23 0.906 3.385 2.421 1.00 0.00 C ATOM 358 C GLU A 23 1.689 2.894 1.213 1.00 0.00 C ATOM 359 O GLU A 23 2.883 2.618 1.300 1.00 0.00 O ATOM 360 CB GLU A 23 0.325 2.204 3.203 1.00 0.00 C ATOM 361 CG GLU A 23 -0.351 2.624 4.498 1.00 0.00 C ATOM 362 CD GLU A 23 0.545 3.487 5.360 1.00 0.00 C ATOM 363 OE1 GLU A 23 1.295 2.932 6.192 1.00 0.00 O ATOM 364 OE2 GLU A 23 0.511 4.725 5.211 1.00 0.00 O ATOM 0 H GLU A 23 -1.092 3.890 2.045 1.00 0.00 H new ATOM 0 HA GLU A 23 1.587 3.928 3.076 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.397 1.680 2.576 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.123 1.497 3.429 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.265 3.171 4.267 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.643 1.735 5.057 1.00 0.00 H new ATOM 371 N LEU A 24 1.001 2.799 0.086 1.00 0.00 N ATOM 372 CA LEU A 24 1.618 2.424 -1.175 1.00 0.00 C ATOM 373 C LEU A 24 2.634 3.475 -1.582 1.00 0.00 C ATOM 374 O LEU A 24 3.715 3.152 -2.061 1.00 0.00 O ATOM 375 CB LEU A 24 0.552 2.275 -2.266 1.00 0.00 C ATOM 376 CG LEU A 24 1.054 1.707 -3.593 1.00 0.00 C ATOM 377 CD1 LEU A 24 1.556 0.282 -3.411 1.00 0.00 C ATOM 378 CD2 LEU A 24 -0.048 1.759 -4.638 1.00 0.00 C ATOM 0 H LEU A 24 -0.001 2.980 0.021 1.00 0.00 H new ATOM 0 HA LEU A 24 2.123 1.467 -1.049 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.242 1.630 -1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.107 3.252 -2.453 1.00 0.00 H new ATOM 0 HG LEU A 24 1.888 2.318 -3.939 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.909 -0.104 -4.367 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.375 0.274 -2.692 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.744 -0.346 -3.044 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.323 1.351 -5.578 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.900 1.170 -4.298 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.359 2.793 -4.788 1.00 0.00 H new ATOM 390 N ALA A 25 2.280 4.735 -1.365 1.00 0.00 N ATOM 391 CA ALA A 25 3.169 5.845 -1.662 1.00 0.00 C ATOM 392 C ALA A 25 4.457 5.729 -0.865 1.00 0.00 C ATOM 393 O ALA A 25 5.550 5.932 -1.394 1.00 0.00 O ATOM 394 CB ALA A 25 2.479 7.159 -1.351 1.00 0.00 C ATOM 0 H ALA A 25 1.376 5.012 -0.982 1.00 0.00 H new ATOM 0 HA ALA A 25 3.418 5.815 -2.723 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.152 7.986 -1.576 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.578 7.249 -1.958 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.210 7.188 -0.295 1.00 0.00 H new ATOM 400 N ALA A 26 4.317 5.380 0.407 1.00 0.00 N ATOM 401 CA ALA A 26 5.463 5.208 1.281 1.00 0.00 C ATOM 402 C ALA A 26 6.261 3.977 0.876 1.00 0.00 C ATOM 403 O ALA A 26 7.492 4.001 0.848 1.00 0.00 O ATOM 404 CB ALA A 26 5.011 5.099 2.729 1.00 0.00 C ATOM 0 H ALA A 26 3.416 5.211 0.855 1.00 0.00 H new ATOM 0 HA ALA A 26 6.108 6.082 1.185 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.881 4.970 3.373 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.480 6.007 3.014 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.348 4.241 2.840 1.00 0.00 H new ATOM 410 N TYR A 27 5.547 2.910 0.543 1.00 0.00 N ATOM 411 CA TYR A 27 6.173 1.666 0.132 1.00 0.00 C ATOM 412 C TYR A 27 6.952 1.838 -1.165 1.00 0.00 C ATOM 413 O TYR A 27 8.119 1.465 -1.239 1.00 0.00 O ATOM 414 CB TYR A 27 5.127 0.559 -0.023 1.00 0.00 C ATOM 415 CG TYR A 27 5.657 -0.661 -0.734 1.00 0.00 C ATOM 416 CD1 TYR A 27 6.504 -1.550 -0.091 1.00 0.00 C ATOM 417 CD2 TYR A 27 5.323 -0.909 -2.054 1.00 0.00 C ATOM 418 CE1 TYR A 27 7.005 -2.657 -0.748 1.00 0.00 C ATOM 419 CE2 TYR A 27 5.814 -2.013 -2.718 1.00 0.00 C ATOM 420 CZ TYR A 27 6.656 -2.884 -2.063 1.00 0.00 C ATOM 421 OH TYR A 27 7.147 -3.986 -2.723 1.00 0.00 O ATOM 0 H TYR A 27 4.527 2.884 0.551 1.00 0.00 H new ATOM 0 HA TYR A 27 6.876 1.378 0.914 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.765 0.269 0.963 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.272 0.950 -0.574 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.776 -1.375 0.939 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.667 -0.226 -2.573 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.666 -3.340 -0.235 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.540 -2.194 -3.747 1.00 0.00 H new ATOM 0 HH TYR A 27 6.803 -3.998 -3.641 1.00 0.00 H new ATOM 431 N GLU A 28 6.309 2.403 -2.184 1.00 0.00 N ATOM 432 CA GLU A 28 6.956 2.582 -3.478 1.00 0.00 C ATOM 433 C GLU A 28 8.145 3.526 -3.350 1.00 0.00 C ATOM 434 O GLU A 28 9.155 3.362 -4.035 1.00 0.00 O ATOM 435 CB GLU A 28 5.972 3.114 -4.527 1.00 0.00 C ATOM 436 CG GLU A 28 4.822 2.164 -4.843 1.00 0.00 C ATOM 437 CD GLU A 28 3.940 2.675 -5.964 1.00 0.00 C ATOM 438 OE1 GLU A 28 3.514 3.850 -5.910 1.00 0.00 O ATOM 439 OE2 GLU A 28 3.666 1.901 -6.908 1.00 0.00 O ATOM 0 H GLU A 28 5.348 2.742 -2.138 1.00 0.00 H new ATOM 0 HA GLU A 28 7.309 1.606 -3.811 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.561 4.060 -4.176 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.518 3.325 -5.447 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.225 1.189 -5.117 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.218 2.019 -3.947 1.00 0.00 H new ATOM 446 N LYS A 29 8.021 4.500 -2.457 1.00 0.00 N ATOM 447 CA LYS A 29 9.100 5.439 -2.186 1.00 0.00 C ATOM 448 C LYS A 29 10.293 4.711 -1.579 1.00 0.00 C ATOM 449 O LYS A 29 11.427 4.864 -2.033 1.00 0.00 O ATOM 450 CB LYS A 29 8.612 6.540 -1.240 1.00 0.00 C ATOM 451 CG LYS A 29 9.693 7.533 -0.830 1.00 0.00 C ATOM 452 CD LYS A 29 10.278 8.273 -2.025 1.00 0.00 C ATOM 453 CE LYS A 29 11.365 9.242 -1.592 1.00 0.00 C ATOM 454 NZ LYS A 29 12.482 8.549 -0.894 1.00 0.00 N ATOM 0 H LYS A 29 7.178 4.660 -1.906 1.00 0.00 H new ATOM 0 HA LYS A 29 9.413 5.896 -3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.799 7.083 -1.721 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.200 6.077 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 29 9.274 8.254 -0.128 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.490 7.004 -0.307 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.689 7.555 -2.735 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.487 8.817 -2.542 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.753 9.766 -2.465 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.937 9.996 -0.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.305 9.183 -0.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.183 8.289 0.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.740 7.690 -1.420 1.00 0.00 H new ATOM 468 N GLU A 30 10.023 3.912 -0.555 1.00 0.00 N ATOM 469 CA GLU A 30 11.067 3.145 0.110 1.00 0.00 C ATOM 470 C GLU A 30 11.650 2.107 -0.849 1.00 0.00 C ATOM 471 O GLU A 30 12.851 1.850 -0.851 1.00 0.00 O ATOM 472 CB GLU A 30 10.509 2.457 1.360 1.00 0.00 C ATOM 473 CG GLU A 30 11.572 1.808 2.227 1.00 0.00 C ATOM 474 CD GLU A 30 12.411 2.818 2.979 1.00 0.00 C ATOM 475 OE1 GLU A 30 11.980 3.258 4.064 1.00 0.00 O ATOM 476 OE2 GLU A 30 13.507 3.169 2.500 1.00 0.00 O ATOM 0 H GLU A 30 9.089 3.778 -0.167 1.00 0.00 H new ATOM 0 HA GLU A 30 11.861 3.827 0.414 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.966 3.191 1.955 1.00 0.00 H new ATOM 0 HB3 GLU A 30 9.789 1.698 1.055 1.00 0.00 H new ATOM 0 HG2 GLU A 30 11.093 1.137 2.940 1.00 0.00 H new ATOM 0 HG3 GLU A 30 12.222 1.197 1.601 1.00 0.00 H new ATOM 483 N LEU A 31 10.783 1.528 -1.672 1.00 0.00 N ATOM 484 CA LEU A 31 11.185 0.513 -2.638 1.00 0.00 C ATOM 485 C LEU A 31 12.123 1.100 -3.686 1.00 0.00 C ATOM 486 O LEU A 31 13.145 0.501 -4.022 1.00 0.00 O ATOM 487 CB LEU A 31 9.952 -0.090 -3.317 1.00 0.00 C ATOM 488 CG LEU A 31 10.202 -1.374 -4.103 1.00 0.00 C ATOM 489 CD1 LEU A 31 10.724 -2.464 -3.181 1.00 0.00 C ATOM 490 CD2 LEU A 31 8.924 -1.820 -4.791 1.00 0.00 C ATOM 0 H LEU A 31 9.787 1.748 -1.689 1.00 0.00 H new ATOM 0 HA LEU A 31 11.717 -0.273 -2.103 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.200 -0.291 -2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.530 0.654 -3.993 1.00 0.00 H new ATOM 0 HG LEU A 31 10.957 -1.181 -4.865 1.00 0.00 H new ATOM 0 HD11 LEU A 31 10.898 -3.374 -3.755 1.00 0.00 H new ATOM 0 HD12 LEU A 31 11.659 -2.138 -2.725 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.990 -2.662 -2.400 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.112 -2.737 -5.349 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.153 -2.003 -4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 31 8.588 -1.041 -5.475 1.00 0.00 H new ATOM 502 N ALA A 32 11.771 2.276 -4.192 1.00 0.00 N ATOM 503 CA ALA A 32 12.590 2.966 -5.179 1.00 0.00 C ATOM 504 C ALA A 32 13.953 3.319 -4.600 1.00 0.00 C ATOM 505 O ALA A 32 14.959 3.346 -5.312 1.00 0.00 O ATOM 506 CB ALA A 32 11.881 4.217 -5.665 1.00 0.00 C ATOM 0 H ALA A 32 10.919 2.773 -3.933 1.00 0.00 H new ATOM 0 HA ALA A 32 12.744 2.298 -6.026 1.00 0.00 H new ATOM 0 HB1 ALA A 32 12.503 4.724 -6.402 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.929 3.942 -6.120 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.701 4.884 -4.822 1.00 0.00 H new ATOM 512 N ALA A 33 13.982 3.587 -3.303 1.00 0.00 N ATOM 513 CA ALA A 33 15.219 3.895 -2.614 1.00 0.00 C ATOM 514 C ALA A 33 16.006 2.626 -2.302 1.00 0.00 C ATOM 515 O ALA A 33 17.227 2.661 -2.146 1.00 0.00 O ATOM 516 CB ALA A 33 14.918 4.654 -1.338 1.00 0.00 C ATOM 0 H ALA A 33 13.155 3.596 -2.706 1.00 0.00 H new ATOM 0 HA ALA A 33 15.832 4.516 -3.267 1.00 0.00 H new ATOM 0 HB1 ALA A 33 15.851 4.884 -0.823 1.00 0.00 H new ATOM 0 HB2 ALA A 33 14.399 5.582 -1.580 1.00 0.00 H new ATOM 0 HB3 ALA A 33 14.287 4.044 -0.692 1.00 0.00 H new ATOM 522 N TYR A 34 15.301 1.509 -2.203 1.00 0.00 N ATOM 523 CA TYR A 34 15.927 0.232 -1.898 1.00 0.00 C ATOM 524 C TYR A 34 16.603 -0.340 -3.139 1.00 0.00 C ATOM 525 O TYR A 34 17.756 -0.766 -3.094 1.00 0.00 O ATOM 526 CB TYR A 34 14.882 -0.753 -1.364 1.00 0.00 C ATOM 527 CG TYR A 34 15.471 -2.044 -0.843 1.00 0.00 C ATOM 528 CD1 TYR A 34 15.381 -3.218 -1.577 1.00 0.00 C ATOM 529 CD2 TYR A 34 16.120 -2.082 0.382 1.00 0.00 C ATOM 530 CE1 TYR A 34 15.920 -4.398 -1.104 1.00 0.00 C ATOM 531 CE2 TYR A 34 16.663 -3.257 0.863 1.00 0.00 C ATOM 532 CZ TYR A 34 16.560 -4.412 0.118 1.00 0.00 C ATOM 533 OH TYR A 34 17.101 -5.583 0.594 1.00 0.00 O ATOM 0 H TYR A 34 14.290 1.462 -2.330 1.00 0.00 H new ATOM 0 HA TYR A 34 16.686 0.391 -1.132 1.00 0.00 H new ATOM 0 HB2 TYR A 34 14.319 -0.273 -0.564 1.00 0.00 H new ATOM 0 HB3 TYR A 34 14.173 -0.983 -2.159 1.00 0.00 H new ATOM 0 HD1 TYR A 34 14.881 -3.209 -2.534 1.00 0.00 H new ATOM 0 HD2 TYR A 34 16.202 -1.179 0.969 1.00 0.00 H new ATOM 0 HE1 TYR A 34 15.841 -5.304 -1.687 1.00 0.00 H new ATOM 0 HE2 TYR A 34 17.166 -3.271 1.819 1.00 0.00 H new ATOM 0 HH TYR A 34 17.516 -5.421 1.467 1.00 0.00 H new HETATM 543 N NH2 A 35 15.882 -0.340 -4.249 1.00 0.00 N TER 546 NH2 A 35