USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 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 26 HIS HE2 : A 26 HIS NE2 : A 34 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 34 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.17 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -132:sc= 1.26 (180deg=-0.555) USER MOD Single : A 9 GLN : amide:sc= 1.31 K(o=1.3,f=-3.4!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.416 USER MOD Single : A 20 SER OG : rot 180:sc= 0.026 USER MOD Single : A 22 HIS :FLIP no HE2:sc= 0.712 F(o=-2.2!,f=0.71) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.137 -6.805 -1.037 1.00 0.00 N ATOM 2 CA GLY A 1 10.980 -7.643 -0.653 1.00 0.00 C ATOM 3 C GLY A 1 10.048 -7.882 -1.822 1.00 0.00 C ATOM 4 O GLY A 1 9.124 -7.100 -2.055 1.00 0.00 O ATOM 0 H1 GLY A 1 12.752 -6.663 -0.211 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.674 -7.279 -1.791 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.799 -5.883 -1.379 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.335 -8.600 -0.269 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.433 -7.159 0.156 1.00 0.00 H new ATOM 10 N SER A 2 10.311 -8.942 -2.579 1.00 0.00 N ATOM 11 CA SER A 2 9.529 -9.258 -3.766 1.00 0.00 C ATOM 12 C SER A 2 8.065 -9.510 -3.418 1.00 0.00 C ATOM 13 O SER A 2 7.161 -9.145 -4.171 1.00 0.00 O ATOM 14 CB SER A 2 10.131 -10.477 -4.466 1.00 0.00 C ATOM 15 OG SER A 2 11.178 -11.038 -3.685 1.00 0.00 O ATOM 0 H SER A 2 11.066 -9.601 -2.388 1.00 0.00 H new ATOM 0 HA SER A 2 9.562 -8.401 -4.439 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.356 -11.225 -4.636 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.515 -10.188 -5.444 1.00 0.00 H new ATOM 0 HG SER A 2 11.550 -11.818 -4.148 1.00 0.00 H new ATOM 21 N THR A 3 7.841 -10.058 -2.240 1.00 0.00 N ATOM 22 CA THR A 3 6.491 -10.304 -1.756 1.00 0.00 C ATOM 23 C THR A 3 6.091 -9.260 -0.717 1.00 0.00 C ATOM 24 O THR A 3 5.001 -9.316 -0.146 1.00 0.00 O ATOM 25 CB THR A 3 6.368 -11.716 -1.156 1.00 0.00 C ATOM 26 OG1 THR A 3 7.432 -12.540 -1.650 1.00 0.00 O ATOM 27 CG2 THR A 3 5.031 -12.346 -1.511 1.00 0.00 C ATOM 0 H THR A 3 8.578 -10.344 -1.595 1.00 0.00 H new ATOM 0 HA THR A 3 5.815 -10.230 -2.608 1.00 0.00 H new ATOM 0 HB THR A 3 6.432 -11.635 -0.071 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.355 -13.439 -1.267 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.971 -13.343 -1.074 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.223 -11.729 -1.119 1.00 0.00 H new ATOM 0 HG23 THR A 3 4.939 -12.419 -2.595 1.00 0.00 H new ATOM 35 N GLY A 4 6.946 -8.258 -0.556 1.00 0.00 N ATOM 36 CA GLY A 4 6.643 -7.153 0.334 1.00 0.00 C ATOM 37 C GLY A 4 5.815 -6.100 -0.365 1.00 0.00 C ATOM 38 O GLY A 4 4.746 -5.715 0.114 1.00 0.00 O ATOM 0 H GLY A 4 7.848 -8.191 -1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.105 -7.523 1.207 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.570 -6.709 0.696 1.00 0.00 H new ATOM 42 N ILE A 5 6.242 -5.743 -1.567 1.00 0.00 N ATOM 43 CA ILE A 5 5.470 -4.854 -2.418 1.00 0.00 C ATOM 44 C ILE A 5 4.348 -5.644 -3.076 1.00 0.00 C ATOM 45 O ILE A 5 4.566 -6.762 -3.544 1.00 0.00 O ATOM 46 CB ILE A 5 6.351 -4.203 -3.507 1.00 0.00 C ATOM 47 CG1 ILE A 5 7.603 -3.578 -2.885 1.00 0.00 C ATOM 48 CG2 ILE A 5 5.563 -3.159 -4.283 1.00 0.00 C ATOM 49 CD1 ILE A 5 7.309 -2.436 -1.934 1.00 0.00 C ATOM 0 H ILE A 5 7.122 -6.057 -1.975 1.00 0.00 H new ATOM 0 HA ILE A 5 5.060 -4.057 -1.798 1.00 0.00 H new ATOM 0 HB ILE A 5 6.664 -4.982 -4.202 1.00 0.00 H new ATOM 0 HG12 ILE A 5 8.156 -4.350 -2.350 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.252 -3.216 -3.683 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.202 -2.713 -5.045 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.705 -3.632 -4.761 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.216 -2.383 -3.600 1.00 0.00 H new ATOM 0 HD11 ILE A 5 8.245 -2.045 -1.534 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.784 -1.644 -2.468 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.687 -2.796 -1.115 1.00 0.00 H new ATOM 61 N LYS A 6 3.136 -5.117 -3.024 1.00 0.00 N ATOM 62 CA LYS A 6 1.980 -5.833 -3.542 1.00 0.00 C ATOM 63 C LYS A 6 1.305 -5.037 -4.646 1.00 0.00 C ATOM 64 O LYS A 6 1.558 -3.840 -4.796 1.00 0.00 O ATOM 65 CB LYS A 6 1.006 -6.144 -2.406 1.00 0.00 C ATOM 66 CG LYS A 6 1.387 -7.389 -1.619 1.00 0.00 C ATOM 67 CD LYS A 6 1.003 -7.271 -0.152 1.00 0.00 C ATOM 68 CE LYS A 6 2.164 -7.634 0.762 1.00 0.00 C ATOM 69 NZ LYS A 6 2.450 -9.092 0.753 1.00 0.00 N ATOM 0 H LYS A 6 2.926 -4.200 -2.630 1.00 0.00 H new ATOM 0 HA LYS A 6 2.313 -6.776 -3.975 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.963 -5.292 -1.728 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.005 -6.274 -2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.895 -8.259 -2.054 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.461 -7.556 -1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.678 -6.252 0.059 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.156 -7.925 0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.055 -7.089 0.449 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.936 -7.316 1.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.541 -9.434 1.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.672 -9.595 0.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.338 -9.268 0.241 1.00 0.00 H new ATOM 83 N PRO A 7 0.518 -5.721 -5.495 1.00 0.00 N ATOM 84 CA PRO A 7 -0.124 -5.114 -6.669 1.00 0.00 C ATOM 85 C PRO A 7 -1.003 -3.923 -6.309 1.00 0.00 C ATOM 86 O PRO A 7 -1.217 -3.024 -7.122 1.00 0.00 O ATOM 87 CB PRO A 7 -0.972 -6.249 -7.257 1.00 0.00 C ATOM 88 CG PRO A 7 -0.998 -7.318 -6.216 1.00 0.00 C ATOM 89 CD PRO A 7 0.265 -7.166 -5.430 1.00 0.00 C ATOM 0 HA PRO A 7 0.616 -4.718 -7.365 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.980 -5.904 -7.489 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.540 -6.619 -8.187 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.872 -7.214 -5.573 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.055 -8.306 -6.674 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.146 -7.510 -4.403 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.083 -7.740 -5.865 1.00 0.00 H new ATOM 97 N PHE A 8 -1.474 -3.905 -5.076 1.00 0.00 N ATOM 98 CA PHE A 8 -2.287 -2.812 -4.585 1.00 0.00 C ATOM 99 C PHE A 8 -1.524 -2.036 -3.523 1.00 0.00 C ATOM 100 O PHE A 8 -1.430 -2.459 -2.372 1.00 0.00 O ATOM 101 CB PHE A 8 -3.603 -3.346 -4.027 1.00 0.00 C ATOM 102 CG PHE A 8 -4.316 -4.260 -4.980 1.00 0.00 C ATOM 103 CD1 PHE A 8 -5.205 -3.750 -5.913 1.00 0.00 C ATOM 104 CD2 PHE A 8 -4.088 -5.626 -4.954 1.00 0.00 C ATOM 105 CE1 PHE A 8 -5.853 -4.587 -6.799 1.00 0.00 C ATOM 106 CE2 PHE A 8 -4.736 -6.467 -5.836 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.620 -5.948 -6.759 1.00 0.00 C ATOM 0 H PHE A 8 -1.305 -4.643 -4.392 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.515 -2.136 -5.409 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.407 -3.881 -3.098 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.254 -2.507 -3.781 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.393 -2.687 -5.947 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.395 -6.038 -4.235 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.542 -4.178 -7.523 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.551 -7.531 -5.803 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.129 -6.605 -7.449 1.00 0.00 H new ATOM 117 N GLN A 9 -0.885 -0.958 -3.942 1.00 0.00 N ATOM 118 CA GLN A 9 -0.051 -0.177 -3.047 1.00 0.00 C ATOM 119 C GLN A 9 -0.674 1.184 -2.776 1.00 0.00 C ATOM 120 O GLN A 9 -1.143 1.852 -3.698 1.00 0.00 O ATOM 121 CB GLN A 9 1.348 -0.005 -3.644 1.00 0.00 C ATOM 122 CG GLN A 9 2.400 -0.883 -2.991 1.00 0.00 C ATOM 123 CD GLN A 9 3.516 -0.079 -2.354 1.00 0.00 C ATOM 124 OE1 GLN A 9 4.685 -0.227 -2.708 1.00 0.00 O ATOM 125 NE2 GLN A 9 3.166 0.768 -1.401 1.00 0.00 N ATOM 0 H GLN A 9 -0.928 -0.604 -4.897 1.00 0.00 H new ATOM 0 HA GLN A 9 0.029 -0.712 -2.101 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.309 -0.230 -4.710 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.648 1.039 -3.550 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.927 -1.507 -2.232 1.00 0.00 H new ATOM 0 HG3 GLN A 9 2.822 -1.555 -3.738 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.185 0.861 -1.137 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.877 1.328 -0.930 1.00 0.00 H new ATOM 134 N CYS A 10 -0.628 1.614 -1.521 1.00 0.00 N ATOM 135 CA CYS A 10 -1.111 2.936 -1.160 1.00 0.00 C ATOM 136 C CYS A 10 -0.059 3.984 -1.511 1.00 0.00 C ATOM 137 O CYS A 10 1.085 3.904 -1.054 1.00 0.00 O ATOM 138 CB CYS A 10 -1.453 3.041 0.339 1.00 0.00 C ATOM 139 SG CYS A 10 -1.518 4.772 0.923 1.00 0.00 S ATOM 0 H CYS A 10 -0.262 1.068 -0.741 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.026 3.113 -1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.415 2.563 0.523 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.709 2.494 0.917 1.00 0.00 H new ATOM 144 N PRO A 11 -0.434 4.987 -2.314 1.00 0.00 N ATOM 145 CA PRO A 11 0.472 6.063 -2.703 1.00 0.00 C ATOM 146 C PRO A 11 0.594 7.139 -1.624 1.00 0.00 C ATOM 147 O PRO A 11 1.237 8.170 -1.833 1.00 0.00 O ATOM 148 CB PRO A 11 -0.188 6.628 -3.956 1.00 0.00 C ATOM 149 CG PRO A 11 -1.645 6.400 -3.747 1.00 0.00 C ATOM 150 CD PRO A 11 -1.767 5.143 -2.923 1.00 0.00 C ATOM 0 HA PRO A 11 1.491 5.710 -2.861 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.034 7.688 -4.078 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.168 6.123 -4.854 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -2.100 7.247 -3.233 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.161 6.291 -4.701 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.544 5.236 -2.164 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.027 4.284 -3.541 1.00 0.00 H new ATOM 158 N ASP A 12 -0.050 6.916 -0.483 1.00 0.00 N ATOM 159 CA ASP A 12 -0.029 7.893 0.602 1.00 0.00 C ATOM 160 C ASP A 12 0.877 7.440 1.748 1.00 0.00 C ATOM 161 O ASP A 12 1.671 8.229 2.264 1.00 0.00 O ATOM 162 CB ASP A 12 -1.446 8.149 1.129 1.00 0.00 C ATOM 163 CG ASP A 12 -1.615 9.541 1.710 1.00 0.00 C ATOM 164 OD1 ASP A 12 -1.027 9.829 2.772 1.00 0.00 O ATOM 165 OD2 ASP A 12 -2.349 10.355 1.108 1.00 0.00 O ATOM 0 H ASP A 12 -0.590 6.073 -0.285 1.00 0.00 H new ATOM 0 HA ASP A 12 0.373 8.821 0.195 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.161 8.009 0.318 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.683 7.410 1.894 1.00 0.00 H new ATOM 170 N CYS A 13 0.729 6.186 2.174 1.00 0.00 N ATOM 171 CA CYS A 13 1.500 5.673 3.305 1.00 0.00 C ATOM 172 C CYS A 13 2.510 4.613 2.884 1.00 0.00 C ATOM 173 O CYS A 13 3.241 4.093 3.729 1.00 0.00 O ATOM 174 CB CYS A 13 0.575 5.076 4.367 1.00 0.00 C ATOM 175 SG CYS A 13 -1.022 5.918 4.536 1.00 0.00 S ATOM 0 H CYS A 13 0.088 5.512 1.757 1.00 0.00 H new ATOM 0 HA CYS A 13 2.043 6.524 3.717 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.395 4.028 4.126 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.086 5.098 5.329 1.00 0.00 H new ATOM 180 N ASP A 14 2.490 4.240 1.607 1.00 0.00 N ATOM 181 CA ASP A 14 3.372 3.188 1.092 1.00 0.00 C ATOM 182 C ASP A 14 2.959 1.832 1.655 1.00 0.00 C ATOM 183 O ASP A 14 3.785 0.951 1.883 1.00 0.00 O ATOM 184 CB ASP A 14 4.835 3.492 1.431 1.00 0.00 C ATOM 185 CG ASP A 14 5.816 2.733 0.562 1.00 0.00 C ATOM 186 OD1 ASP A 14 5.408 2.213 -0.500 1.00 0.00 O ATOM 187 OD2 ASP A 14 7.004 2.643 0.944 1.00 0.00 O ATOM 0 H ASP A 14 1.873 4.650 0.906 1.00 0.00 H new ATOM 0 HA ASP A 14 3.277 3.157 0.007 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.013 4.562 1.320 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.018 3.245 2.477 1.00 0.00 H new ATOM 192 N TRP A 15 1.656 1.654 1.813 1.00 0.00 N ATOM 193 CA TRP A 15 1.101 0.385 2.258 1.00 0.00 C ATOM 194 C TRP A 15 0.945 -0.551 1.067 1.00 0.00 C ATOM 195 O TRP A 15 0.778 -0.093 -0.060 1.00 0.00 O ATOM 196 CB TRP A 15 -0.260 0.608 2.913 1.00 0.00 C ATOM 197 CG TRP A 15 -0.220 0.628 4.408 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.198 1.732 5.207 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.208 -0.504 5.283 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.182 1.356 6.529 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.185 -0.013 6.601 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.222 -1.886 5.079 1.00 0.00 C ATOM 203 CZ2 TRP A 15 -0.168 -0.857 7.710 1.00 0.00 C ATOM 204 CZ3 TRP A 15 -0.206 -2.722 6.179 1.00 0.00 C ATOM 205 CH2 TRP A 15 -0.181 -2.206 7.479 1.00 0.00 C ATOM 0 H TRP A 15 0.959 2.378 1.638 1.00 0.00 H new ATOM 0 HA TRP A 15 1.778 -0.061 2.986 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.672 1.553 2.558 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.941 -0.179 2.589 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.194 2.752 4.853 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.170 1.992 7.326 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.245 -2.294 4.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.145 -0.461 8.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.213 -3.792 6.033 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.172 -2.886 8.318 1.00 0.00 H new ATOM 216 N SER A 16 1.015 -1.849 1.303 1.00 0.00 N ATOM 217 CA SER A 16 0.878 -2.820 0.224 1.00 0.00 C ATOM 218 C SER A 16 -0.111 -3.921 0.589 1.00 0.00 C ATOM 219 O SER A 16 -0.021 -4.523 1.660 1.00 0.00 O ATOM 220 CB SER A 16 2.240 -3.423 -0.118 1.00 0.00 C ATOM 221 OG SER A 16 3.287 -2.526 0.206 1.00 0.00 O ATOM 0 H SER A 16 1.165 -2.257 2.226 1.00 0.00 H new ATOM 0 HA SER A 16 0.489 -2.298 -0.650 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.375 -4.358 0.426 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.279 -3.664 -1.180 1.00 0.00 H new ATOM 0 HG SER A 16 4.149 -2.934 -0.020 1.00 0.00 H new ATOM 227 N PHE A 17 -1.073 -4.146 -0.294 1.00 0.00 N ATOM 228 CA PHE A 17 -2.106 -5.146 -0.079 1.00 0.00 C ATOM 229 C PHE A 17 -2.215 -6.059 -1.293 1.00 0.00 C ATOM 230 O PHE A 17 -2.068 -5.613 -2.431 1.00 0.00 O ATOM 231 CB PHE A 17 -3.456 -4.473 0.182 1.00 0.00 C ATOM 232 CG PHE A 17 -3.420 -3.442 1.272 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.052 -2.136 0.999 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.751 -3.785 2.570 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.020 -1.188 2.001 1.00 0.00 C ATOM 236 CE2 PHE A 17 -3.718 -2.842 3.577 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.352 -1.542 3.294 1.00 0.00 C ATOM 0 H PHE A 17 -1.159 -3.642 -1.177 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.833 -5.740 0.793 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.800 -4.002 -0.739 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.188 -5.238 0.442 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.787 -1.856 -0.010 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.038 -4.801 2.798 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.736 -0.171 1.775 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.979 -3.122 4.587 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.325 -0.803 4.081 1.00 0.00 H new ATOM 247 N SER A 18 -2.426 -7.340 -1.046 1.00 0.00 N ATOM 248 CA SER A 18 -2.541 -8.317 -2.116 1.00 0.00 C ATOM 249 C SER A 18 -3.958 -8.323 -2.682 1.00 0.00 C ATOM 250 O SER A 18 -4.205 -8.853 -3.764 1.00 0.00 O ATOM 251 CB SER A 18 -2.179 -9.709 -1.594 1.00 0.00 C ATOM 252 OG SER A 18 -1.395 -9.627 -0.410 1.00 0.00 O ATOM 0 H SER A 18 -2.522 -7.730 -0.108 1.00 0.00 H new ATOM 0 HA SER A 18 -1.849 -8.044 -2.913 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.090 -10.273 -1.392 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.629 -10.256 -2.360 1.00 0.00 H new ATOM 0 HG SER A 18 -1.179 -10.530 -0.097 1.00 0.00 H new ATOM 258 N ARG A 19 -4.886 -7.746 -1.931 1.00 0.00 N ATOM 259 CA ARG A 19 -6.278 -7.687 -2.343 1.00 0.00 C ATOM 260 C ARG A 19 -6.749 -6.266 -2.469 1.00 0.00 C ATOM 261 O ARG A 19 -6.519 -5.421 -1.603 1.00 0.00 O ATOM 262 CB ARG A 19 -7.165 -8.453 -1.362 1.00 0.00 C ATOM 263 CG ARG A 19 -7.124 -9.956 -1.566 1.00 0.00 C ATOM 264 CD ARG A 19 -8.286 -10.664 -0.881 1.00 0.00 C ATOM 265 NE ARG A 19 -9.551 -9.932 -0.999 1.00 0.00 N ATOM 266 CZ ARG A 19 -10.341 -9.953 -2.075 1.00 0.00 C ATOM 267 NH1 ARG A 19 -9.960 -10.576 -3.188 1.00 0.00 N ATOM 268 NH2 ARG A 19 -11.513 -9.339 -2.036 1.00 0.00 N ATOM 0 H ARG A 19 -4.696 -7.310 -1.028 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.353 -8.158 -3.323 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.852 -8.223 -0.344 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.193 -8.107 -1.466 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.145 -10.176 -2.633 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.183 -10.348 -1.178 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.405 -11.657 -1.314 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.049 -10.802 0.174 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.848 -9.367 -0.203 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.055 -11.045 -3.226 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.573 -10.585 -4.003 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.807 -8.854 -1.188 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.122 -9.351 -2.854 1.00 0.00 H new ATOM 282 N SER A 20 -7.416 -6.035 -3.570 1.00 0.00 N ATOM 283 CA SER A 20 -7.957 -4.755 -3.911 1.00 0.00 C ATOM 284 C SER A 20 -8.904 -4.254 -2.828 1.00 0.00 C ATOM 285 O SER A 20 -8.861 -3.087 -2.435 1.00 0.00 O ATOM 286 CB SER A 20 -8.679 -4.923 -5.231 1.00 0.00 C ATOM 287 OG SER A 20 -9.495 -6.081 -5.218 1.00 0.00 O ATOM 0 H SER A 20 -7.600 -6.754 -4.269 1.00 0.00 H new ATOM 0 HA SER A 20 -7.165 -4.011 -3.996 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.292 -4.044 -5.429 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.953 -4.994 -6.041 1.00 0.00 H new ATOM 0 HG SER A 20 -9.953 -6.168 -6.080 1.00 0.00 H new ATOM 293 N ASP A 21 -9.732 -5.158 -2.331 1.00 0.00 N ATOM 294 CA ASP A 21 -10.691 -4.851 -1.286 1.00 0.00 C ATOM 295 C ASP A 21 -9.995 -4.432 0.009 1.00 0.00 C ATOM 296 O ASP A 21 -10.487 -3.567 0.731 1.00 0.00 O ATOM 297 CB ASP A 21 -11.590 -6.074 -1.075 1.00 0.00 C ATOM 298 CG ASP A 21 -11.503 -6.692 0.306 1.00 0.00 C ATOM 299 OD1 ASP A 21 -12.242 -6.259 1.214 1.00 0.00 O ATOM 300 OD2 ASP A 21 -10.720 -7.649 0.471 1.00 0.00 O ATOM 0 H ASP A 21 -9.757 -6.129 -2.643 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.302 -4.002 -1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.624 -5.785 -1.265 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.330 -6.831 -1.814 1.00 0.00 H new ATOM 305 N HIS A 22 -8.801 -4.967 0.243 1.00 0.00 N ATOM 306 CA HIS A 22 -8.023 -4.594 1.422 1.00 0.00 C ATOM 307 C HIS A 22 -7.455 -3.191 1.262 1.00 0.00 C ATOM 308 O HIS A 22 -7.547 -2.365 2.169 1.00 0.00 O ATOM 309 CB HIS A 22 -6.885 -5.585 1.657 1.00 0.00 C ATOM 310 CG HIS A 22 -7.315 -6.842 2.346 1.00 0.00 C ATOM 311 ND1 HIS A 22 -8.477 -7.529 2.283 1.00 0.00 N flip ATOM 312 CD2 HIS A 22 -6.507 -7.543 3.214 1.00 0.00 C flip ATOM 313 CE1 HIS A 22 -8.349 -8.621 3.107 1.00 0.00 C flip ATOM 314 NE2 HIS A 22 -7.151 -8.604 3.655 1.00 0.00 N flip ATOM 0 H HIS A 22 -8.353 -5.655 -0.362 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.689 -4.614 2.284 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.435 -5.842 0.698 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.111 -5.101 2.253 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -9.296 -7.283 1.727 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.501 -7.265 3.490 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.107 -9.371 3.278 1.00 0.00 H new ATOM 323 N LEU A 23 -6.916 -2.914 0.079 1.00 0.00 N ATOM 324 CA LEU A 23 -6.380 -1.597 -0.227 1.00 0.00 C ATOM 325 C LEU A 23 -7.486 -0.555 -0.171 1.00 0.00 C ATOM 326 O LEU A 23 -7.307 0.521 0.394 1.00 0.00 O ATOM 327 CB LEU A 23 -5.725 -1.577 -1.610 1.00 0.00 C ATOM 328 CG LEU A 23 -5.234 -0.201 -2.070 1.00 0.00 C ATOM 329 CD1 LEU A 23 -3.944 0.168 -1.358 1.00 0.00 C ATOM 330 CD2 LEU A 23 -5.050 -0.177 -3.578 1.00 0.00 C ATOM 0 H LEU A 23 -6.840 -3.587 -0.683 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.621 -1.362 0.519 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.880 -2.266 -1.606 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.440 -1.954 -2.341 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.988 0.542 -1.811 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.609 1.148 -1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.117 0.195 -0.282 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.179 -0.575 -1.584 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.701 0.808 -3.886 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.316 -0.929 -3.867 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.001 -0.393 -4.064 1.00 0.00 H new ATOM 342 N ALA A 24 -8.637 -0.892 -0.740 1.00 0.00 N ATOM 343 CA ALA A 24 -9.776 0.012 -0.742 1.00 0.00 C ATOM 344 C ALA A 24 -10.253 0.284 0.681 1.00 0.00 C ATOM 345 O ALA A 24 -10.653 1.402 1.007 1.00 0.00 O ATOM 346 CB ALA A 24 -10.905 -0.560 -1.584 1.00 0.00 C ATOM 0 H ALA A 24 -8.804 -1.784 -1.205 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.462 0.959 -1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.750 0.128 -1.575 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.560 -0.699 -2.609 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.215 -1.520 -1.172 1.00 0.00 H new ATOM 352 N LEU A 25 -10.138 -0.725 1.540 1.00 0.00 N ATOM 353 CA LEU A 25 -10.514 -0.586 2.941 1.00 0.00 C ATOM 354 C LEU A 25 -9.528 0.314 3.678 1.00 0.00 C ATOM 355 O LEU A 25 -9.881 0.960 4.662 1.00 0.00 O ATOM 356 CB LEU A 25 -10.586 -1.956 3.621 1.00 0.00 C ATOM 357 CG LEU A 25 -11.993 -2.416 4.003 1.00 0.00 C ATOM 358 CD1 LEU A 25 -12.171 -3.894 3.694 1.00 0.00 C ATOM 359 CD2 LEU A 25 -12.261 -2.142 5.476 1.00 0.00 C ATOM 0 H LEU A 25 -9.787 -1.649 1.288 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.501 -0.126 2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -10.146 -2.699 2.955 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.972 -1.931 4.521 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.714 -1.851 3.412 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.178 -4.205 3.972 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.020 -4.064 2.628 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.443 -4.474 4.260 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.267 -2.476 5.731 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.535 -2.681 6.084 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.173 -1.073 5.669 1.00 0.00 H new ATOM 371 N HIS A 26 -8.303 0.387 3.172 1.00 0.00 N ATOM 372 CA HIS A 26 -7.289 1.247 3.761 1.00 0.00 C ATOM 373 C HIS A 26 -7.385 2.661 3.187 1.00 0.00 C ATOM 374 O HIS A 26 -7.202 3.644 3.898 1.00 0.00 O ATOM 375 CB HIS A 26 -5.885 0.671 3.519 1.00 0.00 C ATOM 376 CG HIS A 26 -4.781 1.649 3.804 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.446 2.069 5.064 1.00 0.00 N ATOM 378 CD2 HIS A 26 -3.998 2.356 2.952 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.500 3.006 4.945 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.190 3.230 3.676 1.00 0.00 N ATOM 0 H HIS A 26 -7.990 -0.139 2.356 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.465 1.295 4.836 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.749 -0.211 4.145 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.809 0.341 2.483 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.847 1.728 5.938 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.000 2.257 1.877 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.044 3.517 5.780 1.00 0.00 H new ATOM 388 N ARG A 27 -7.608 2.759 1.885 1.00 0.00 N ATOM 389 CA ARG A 27 -7.634 4.053 1.218 1.00 0.00 C ATOM 390 C ARG A 27 -9.006 4.707 1.322 1.00 0.00 C ATOM 391 O ARG A 27 -9.213 5.808 0.819 1.00 0.00 O ATOM 392 CB ARG A 27 -7.211 3.914 -0.245 1.00 0.00 C ATOM 393 CG ARG A 27 -5.859 3.239 -0.422 1.00 0.00 C ATOM 394 CD ARG A 27 -4.996 3.951 -1.446 1.00 0.00 C ATOM 395 NE ARG A 27 -5.176 5.403 -1.411 1.00 0.00 N ATOM 396 CZ ARG A 27 -5.182 6.185 -2.494 1.00 0.00 C ATOM 397 NH1 ARG A 27 -5.174 5.649 -3.708 1.00 0.00 N ATOM 398 NH2 ARG A 27 -5.222 7.506 -2.358 1.00 0.00 N ATOM 0 H ARG A 27 -7.773 1.962 1.271 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.920 4.702 1.725 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.968 3.341 -0.781 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.177 4.903 -0.701 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.339 3.214 0.535 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.008 2.204 -0.731 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.948 3.713 -1.263 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.238 3.581 -2.442 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.305 5.846 -0.501 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.163 4.635 -3.818 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.179 6.251 -4.531 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.248 7.922 -1.427 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.227 8.104 -3.184 1.00 0.00 H new ATOM 412 N LYS A 28 -9.909 4.075 2.064 1.00 0.00 N ATOM 413 CA LYS A 28 -11.223 4.650 2.317 1.00 0.00 C ATOM 414 C LYS A 28 -11.086 5.902 3.181 1.00 0.00 C ATOM 415 O LYS A 28 -11.871 6.843 3.072 1.00 0.00 O ATOM 416 CB LYS A 28 -12.138 3.623 2.995 1.00 0.00 C ATOM 417 CG LYS A 28 -11.837 3.406 4.469 1.00 0.00 C ATOM 418 CD LYS A 28 -13.096 3.091 5.255 1.00 0.00 C ATOM 419 CE LYS A 28 -13.625 4.320 5.974 1.00 0.00 C ATOM 420 NZ LYS A 28 -13.742 4.104 7.439 1.00 0.00 N ATOM 0 H LYS A 28 -9.754 3.166 2.500 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.674 4.929 1.365 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.173 3.948 2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.049 2.671 2.472 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.124 2.589 4.579 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.364 4.298 4.880 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.861 2.706 4.580 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.886 2.306 5.981 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.962 5.164 5.784 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -14.601 4.585 5.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.107 4.968 7.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.395 3.316 7.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.806 3.877 7.832 1.00 0.00 H new ATOM 434 N ARG A 29 -10.030 5.939 3.982 1.00 0.00 N ATOM 435 CA ARG A 29 -9.733 7.088 4.812 1.00 0.00 C ATOM 436 C ARG A 29 -8.795 8.042 4.078 1.00 0.00 C ATOM 437 O ARG A 29 -8.120 8.864 4.693 1.00 0.00 O ATOM 438 CB ARG A 29 -9.099 6.639 6.125 1.00 0.00 C ATOM 439 CG ARG A 29 -7.951 5.669 5.938 1.00 0.00 C ATOM 440 CD ARG A 29 -6.812 5.968 6.890 1.00 0.00 C ATOM 441 NE ARG A 29 -6.981 5.281 8.163 1.00 0.00 N ATOM 442 CZ ARG A 29 -6.117 5.364 9.172 1.00 0.00 C ATOM 443 NH1 ARG A 29 -5.083 6.189 9.094 1.00 0.00 N ATOM 444 NH2 ARG A 29 -6.310 4.656 10.274 1.00 0.00 N ATOM 0 H ARG A 29 -9.360 5.175 4.071 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.665 7.610 5.030 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.740 7.515 6.665 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.862 6.172 6.747 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.304 4.650 6.099 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.591 5.723 4.910 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.869 5.666 6.435 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.753 7.043 7.061 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.811 4.702 8.289 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.949 6.761 8.260 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.421 6.252 9.868 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.123 4.045 10.352 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.646 4.722 11.045 1.00 0.00 H new ATOM 458 N HIS A 30 -8.747 7.905 2.760 1.00 0.00 N ATOM 459 CA HIS A 30 -7.904 8.749 1.925 1.00 0.00 C ATOM 460 C HIS A 30 -8.762 9.493 0.911 1.00 0.00 C ATOM 461 O HIS A 30 -8.364 9.687 -0.239 1.00 0.00 O ATOM 462 CB HIS A 30 -6.857 7.910 1.185 1.00 0.00 C ATOM 463 CG HIS A 30 -5.790 7.323 2.061 1.00 0.00 C ATOM 464 ND1 HIS A 30 -5.401 7.845 3.274 1.00 0.00 N ATOM 465 CD2 HIS A 30 -5.012 6.228 1.861 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.424 7.066 3.761 1.00 0.00 C ATOM 467 NE2 HIS A 30 -4.148 6.068 2.938 1.00 0.00 N ATOM 0 H HIS A 30 -9.287 7.211 2.243 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.390 9.463 2.569 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.365 7.100 0.662 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.383 8.532 0.426 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -5.787 8.676 3.722 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.058 5.581 0.998 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.926 7.232 4.705 1.00 0.00 H new ATOM 475 N MET A 31 -9.972 9.836 1.322 1.00 0.00 N ATOM 476 CA MET A 31 -10.915 10.505 0.439 1.00 0.00 C ATOM 477 C MET A 31 -10.697 12.008 0.469 1.00 0.00 C ATOM 478 O MET A 31 -10.908 12.698 -0.530 1.00 0.00 O ATOM 479 CB MET A 31 -12.352 10.180 0.842 1.00 0.00 C ATOM 480 CG MET A 31 -12.725 8.723 0.652 1.00 0.00 C ATOM 481 SD MET A 31 -13.167 8.334 -1.051 1.00 0.00 S ATOM 482 CE MET A 31 -13.242 6.546 -0.966 1.00 0.00 C ATOM 0 H MET A 31 -10.325 9.662 2.263 1.00 0.00 H new ATOM 0 HA MET A 31 -10.745 10.144 -0.575 1.00 0.00 H new ATOM 0 HB2 MET A 31 -12.496 10.449 1.888 1.00 0.00 H new ATOM 0 HB3 MET A 31 -13.033 10.799 0.257 1.00 0.00 H new ATOM 0 HG2 MET A 31 -11.888 8.095 0.958 1.00 0.00 H new ATOM 0 HG3 MET A 31 -13.563 8.479 1.305 1.00 0.00 H new ATOM 0 HE1 MET A 31 -13.506 6.146 -1.945 1.00 0.00 H new ATOM 0 HE2 MET A 31 -12.270 6.155 -0.664 1.00 0.00 H new ATOM 0 HE3 MET A 31 -13.996 6.248 -0.237 1.00 0.00 H new ATOM 492 N LEU A 32 -10.265 12.508 1.618 1.00 0.00 N ATOM 493 CA LEU A 32 -10.000 13.929 1.785 1.00 0.00 C ATOM 494 C LEU A 32 -8.577 14.253 1.345 1.00 0.00 C ATOM 495 O LEU A 32 -7.642 14.215 2.147 1.00 0.00 O ATOM 496 CB LEU A 32 -10.215 14.345 3.245 1.00 0.00 C ATOM 497 CG LEU A 32 -11.629 14.829 3.589 1.00 0.00 C ATOM 498 CD1 LEU A 32 -12.172 15.737 2.494 1.00 0.00 C ATOM 499 CD2 LEU A 32 -12.558 13.644 3.813 1.00 0.00 C ATOM 0 H LEU A 32 -10.090 11.947 2.452 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.696 14.490 1.160 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.973 13.497 3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -9.508 15.139 3.487 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.577 15.406 4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.176 16.068 2.760 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.521 16.605 2.385 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.208 15.190 1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.557 14.006 4.056 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.601 13.039 2.907 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -12.182 13.037 4.636 1.00 0.00 H new ATOM 511 N VAL A 33 -8.409 14.503 0.055 1.00 0.00 N ATOM 512 CA VAL A 33 -7.096 14.794 -0.508 1.00 0.00 C ATOM 513 C VAL A 33 -7.207 15.893 -1.551 1.00 0.00 C ATOM 514 O VAL A 33 -6.161 16.418 -1.987 1.00 0.00 O ATOM 515 CB VAL A 33 -6.453 13.551 -1.162 1.00 0.00 C ATOM 516 CG1 VAL A 33 -5.675 12.741 -0.138 1.00 0.00 C ATOM 517 CG2 VAL A 33 -7.503 12.689 -1.849 1.00 0.00 C ATOM 518 OXT VAL A 33 -8.345 16.229 -1.934 1.00 0.00 O ATOM 0 H VAL A 33 -9.169 14.510 -0.626 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.460 15.114 0.317 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.753 13.898 -1.923 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.232 11.871 -0.623 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.886 13.359 0.291 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.349 12.412 0.653 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.022 11.821 -2.301 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.237 12.356 -1.115 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -8.002 13.271 -2.623 1.00 0.00 H new TER 528 VAL A 33 HETATM 529 ZN ZN A 34 -2.498 4.966 3.036 1.00 0.00 ZN