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+ -138:sc= 0.00397 (180deg=0) USER MOD Single : A 2 SER OG : rot 84:sc= 0.0195 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.068 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= -1.7 K(o=-1.7,f=-2.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0321 USER MOD Single : A 18 SER OG : rot 180:sc= -0.0479 USER MOD Single : A 20 SER OG : rot 180:sc= 0.058 USER MOD Single : A 22 HIS :FLIP no HE2:sc= 0.585 F(o=-1.9!,f=0.59) 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 15.572 -7.818 -4.723 1.00 0.00 N ATOM 2 CA GLY A 1 15.508 -8.403 -3.364 1.00 0.00 C ATOM 3 C GLY A 1 14.212 -9.145 -3.142 1.00 0.00 C ATOM 4 O GLY A 1 13.760 -9.891 -4.012 1.00 0.00 O ATOM 0 H1 GLY A 1 16.524 -7.960 -5.118 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.871 -8.283 -5.334 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.367 -6.800 -4.673 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.347 -9.083 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.607 -7.612 -2.621 1.00 0.00 H new ATOM 10 N SER A 2 13.596 -8.917 -1.996 1.00 0.00 N ATOM 11 CA SER A 2 12.325 -9.538 -1.677 1.00 0.00 C ATOM 12 C SER A 2 11.175 -8.617 -2.065 1.00 0.00 C ATOM 13 O SER A 2 11.345 -7.395 -2.137 1.00 0.00 O ATOM 14 CB SER A 2 12.275 -9.864 -0.189 1.00 0.00 C ATOM 15 OG SER A 2 13.520 -9.578 0.427 1.00 0.00 O ATOM 0 H SER A 2 13.959 -8.302 -1.267 1.00 0.00 H new ATOM 0 HA SER A 2 12.225 -10.463 -2.244 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.485 -9.285 0.289 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.028 -10.916 -0.050 1.00 0.00 H new ATOM 0 HG SER A 2 13.559 -8.627 0.660 1.00 0.00 H new ATOM 21 N THR A 3 10.033 -9.203 -2.388 1.00 0.00 N ATOM 22 CA THR A 3 8.896 -8.438 -2.862 1.00 0.00 C ATOM 23 C THR A 3 8.159 -7.774 -1.707 1.00 0.00 C ATOM 24 O THR A 3 7.670 -8.445 -0.796 1.00 0.00 O ATOM 25 CB THR A 3 7.916 -9.336 -3.638 1.00 0.00 C ATOM 26 OG1 THR A 3 8.524 -10.611 -3.892 1.00 0.00 O ATOM 27 CG2 THR A 3 7.509 -8.688 -4.954 1.00 0.00 C ATOM 0 H THR A 3 9.871 -10.208 -2.330 1.00 0.00 H new ATOM 0 HA THR A 3 9.281 -7.665 -3.527 1.00 0.00 H new ATOM 0 HB THR A 3 7.021 -9.472 -3.031 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.897 -11.180 -4.385 1.00 0.00 H new ATOM 0 HG21 THR A 3 6.816 -9.343 -5.483 1.00 0.00 H new ATOM 0 HG22 THR A 3 7.024 -7.732 -4.754 1.00 0.00 H new ATOM 0 HG23 THR A 3 8.394 -8.524 -5.568 1.00 0.00 H new ATOM 35 N GLY A 4 8.079 -6.457 -1.763 1.00 0.00 N ATOM 36 CA GLY A 4 7.369 -5.704 -0.754 1.00 0.00 C ATOM 37 C GLY A 4 6.180 -4.993 -1.347 1.00 0.00 C ATOM 38 O GLY A 4 5.096 -4.971 -0.765 1.00 0.00 O ATOM 0 H GLY A 4 8.499 -5.889 -2.499 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.038 -6.374 0.039 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.041 -4.977 -0.297 1.00 0.00 H new ATOM 42 N ILE A 5 6.373 -4.476 -2.550 1.00 0.00 N ATOM 43 CA ILE A 5 5.306 -3.817 -3.286 1.00 0.00 C ATOM 44 C ILE A 5 4.254 -4.833 -3.720 1.00 0.00 C ATOM 45 O ILE A 5 4.580 -5.871 -4.296 1.00 0.00 O ATOM 46 CB ILE A 5 5.846 -3.077 -4.532 1.00 0.00 C ATOM 47 CG1 ILE A 5 7.001 -2.144 -4.148 1.00 0.00 C ATOM 48 CG2 ILE A 5 4.734 -2.294 -5.225 1.00 0.00 C ATOM 49 CD1 ILE A 5 6.616 -1.073 -3.150 1.00 0.00 C ATOM 0 H ILE A 5 7.267 -4.501 -3.041 1.00 0.00 H new ATOM 0 HA ILE A 5 4.856 -3.083 -2.617 1.00 0.00 H new ATOM 0 HB ILE A 5 6.223 -3.823 -5.231 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.814 -2.740 -3.732 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.385 -1.666 -5.049 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.139 -1.782 -6.098 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.947 -2.980 -5.539 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.321 -1.560 -4.534 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.485 -0.453 -2.928 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.825 -0.452 -3.570 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.261 -1.542 -2.232 1.00 0.00 H new ATOM 61 N LYS A 6 3.000 -4.517 -3.452 1.00 0.00 N ATOM 62 CA LYS A 6 1.884 -5.372 -3.831 1.00 0.00 C ATOM 63 C LYS A 6 1.097 -4.725 -4.958 1.00 0.00 C ATOM 64 O LYS A 6 1.250 -3.533 -5.221 1.00 0.00 O ATOM 65 CB LYS A 6 0.983 -5.623 -2.628 1.00 0.00 C ATOM 66 CG LYS A 6 1.299 -6.921 -1.898 1.00 0.00 C ATOM 67 CD LYS A 6 2.314 -6.706 -0.788 1.00 0.00 C ATOM 68 CE LYS A 6 2.392 -7.912 0.136 1.00 0.00 C ATOM 69 NZ LYS A 6 3.213 -7.638 1.344 1.00 0.00 N ATOM 0 H LYS A 6 2.724 -3.663 -2.967 1.00 0.00 H new ATOM 0 HA LYS A 6 2.271 -6.330 -4.179 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.079 -4.790 -1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.055 -5.644 -2.959 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.382 -7.335 -1.478 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.684 -7.653 -2.607 1.00 0.00 H new ATOM 0 HD2 LYS A 6 3.295 -6.515 -1.223 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.043 -5.821 -0.212 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.386 -8.201 0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.816 -8.757 -0.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.239 -8.486 1.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.181 -7.387 1.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.794 -6.849 1.876 1.00 0.00 H new ATOM 83 N PRO A 7 0.291 -5.524 -5.676 1.00 0.00 N ATOM 84 CA PRO A 7 -0.488 -5.050 -6.822 1.00 0.00 C ATOM 85 C PRO A 7 -1.441 -3.923 -6.435 1.00 0.00 C ATOM 86 O PRO A 7 -1.742 -3.035 -7.234 1.00 0.00 O ATOM 87 CB PRO A 7 -1.269 -6.286 -7.284 1.00 0.00 C ATOM 88 CG PRO A 7 -1.141 -7.287 -6.181 1.00 0.00 C ATOM 89 CD PRO A 7 0.132 -6.967 -5.461 1.00 0.00 C ATOM 0 HA PRO A 7 0.151 -4.635 -7.602 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -2.315 -6.041 -7.469 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.863 -6.678 -8.217 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.994 -7.230 -5.505 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.117 -8.302 -6.579 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.066 -7.210 -4.401 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.974 -7.529 -5.865 1.00 0.00 H new ATOM 97 N PHE A 8 -1.836 -3.923 -5.174 1.00 0.00 N ATOM 98 CA PHE A 8 -2.666 -2.873 -4.627 1.00 0.00 C ATOM 99 C PHE A 8 -1.888 -2.140 -3.545 1.00 0.00 C ATOM 100 O PHE A 8 -1.552 -2.720 -2.513 1.00 0.00 O ATOM 101 CB PHE A 8 -3.951 -3.474 -4.065 1.00 0.00 C ATOM 102 CG PHE A 8 -4.567 -4.496 -4.974 1.00 0.00 C ATOM 103 CD1 PHE A 8 -5.452 -4.109 -5.966 1.00 0.00 C ATOM 104 CD2 PHE A 8 -4.257 -5.839 -4.841 1.00 0.00 C ATOM 105 CE1 PHE A 8 -6.022 -5.043 -6.806 1.00 0.00 C ATOM 106 CE2 PHE A 8 -4.826 -6.778 -5.679 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.711 -6.380 -6.661 1.00 0.00 C ATOM 0 H PHE A 8 -1.589 -4.651 -4.504 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.937 -2.163 -5.408 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.738 -3.935 -3.100 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.671 -2.675 -3.885 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.699 -3.064 -6.083 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.564 -6.155 -4.075 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.711 -4.729 -7.576 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.579 -7.823 -5.566 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.159 -7.114 -7.315 1.00 0.00 H new ATOM 117 N GLN A 9 -1.397 -0.964 -3.884 1.00 0.00 N ATOM 118 CA GLN A 9 -0.450 -0.279 -3.035 1.00 0.00 C ATOM 119 C GLN A 9 -0.878 1.155 -2.754 1.00 0.00 C ATOM 120 O GLN A 9 -1.108 1.943 -3.674 1.00 0.00 O ATOM 121 CB GLN A 9 0.915 -0.313 -3.705 1.00 0.00 C ATOM 122 CG GLN A 9 1.890 0.693 -3.159 1.00 0.00 C ATOM 123 CD GLN A 9 2.636 0.163 -1.964 1.00 0.00 C ATOM 124 OE1 GLN A 9 3.397 -0.799 -2.068 1.00 0.00 O ATOM 125 NE2 GLN A 9 2.414 0.776 -0.823 1.00 0.00 N ATOM 0 H GLN A 9 -1.639 -0.466 -4.740 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.405 -0.787 -2.072 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.338 -1.311 -3.593 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.788 -0.138 -4.773 1.00 0.00 H new ATOM 0 HG2 GLN A 9 2.601 0.968 -3.938 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.356 1.601 -2.880 1.00 0.00 H new ATOM 0 HE21 GLN A 9 1.774 1.570 -0.786 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.882 0.458 0.026 1.00 0.00 H new ATOM 134 N CYS A 10 -0.917 1.497 -1.474 1.00 0.00 N ATOM 135 CA CYS A 10 -1.214 2.842 -1.052 1.00 0.00 C ATOM 136 C CYS A 10 -0.018 3.741 -1.333 1.00 0.00 C ATOM 137 O CYS A 10 1.120 3.404 -0.991 1.00 0.00 O ATOM 138 CB CYS A 10 -1.563 2.871 0.440 1.00 0.00 C ATOM 139 SG CYS A 10 -0.930 4.341 1.319 1.00 0.00 S ATOM 0 H CYS A 10 -0.743 0.846 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.075 3.207 -1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.647 2.832 0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.162 1.975 0.914 1.00 0.00 H new ATOM 144 N PRO A 11 -0.252 4.876 -1.995 1.00 0.00 N ATOM 145 CA PRO A 11 0.804 5.815 -2.338 1.00 0.00 C ATOM 146 C PRO A 11 1.047 6.843 -1.238 1.00 0.00 C ATOM 147 O PRO A 11 1.837 7.771 -1.411 1.00 0.00 O ATOM 148 CB PRO A 11 0.248 6.488 -3.585 1.00 0.00 C ATOM 149 CG PRO A 11 -1.232 6.500 -3.382 1.00 0.00 C ATOM 150 CD PRO A 11 -1.561 5.313 -2.511 1.00 0.00 C ATOM 0 HA PRO A 11 1.769 5.328 -2.481 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.640 7.499 -3.698 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.520 5.938 -4.486 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.550 7.428 -2.907 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -1.754 6.436 -4.337 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.238 5.587 -1.702 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.049 4.523 -3.081 1.00 0.00 H new ATOM 158 N ASP A 12 0.307 6.726 -0.141 1.00 0.00 N ATOM 159 CA ASP A 12 0.391 7.717 0.927 1.00 0.00 C ATOM 160 C ASP A 12 1.244 7.229 2.099 1.00 0.00 C ATOM 161 O ASP A 12 2.248 7.851 2.445 1.00 0.00 O ATOM 162 CB ASP A 12 -1.008 8.098 1.412 1.00 0.00 C ATOM 163 CG ASP A 12 -0.991 9.327 2.298 1.00 0.00 C ATOM 164 OD1 ASP A 12 -0.672 10.425 1.796 1.00 0.00 O ATOM 165 OD2 ASP A 12 -1.300 9.205 3.499 1.00 0.00 O ATOM 0 H ASP A 12 -0.350 5.965 0.032 1.00 0.00 H new ATOM 0 HA ASP A 12 0.880 8.599 0.513 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.652 8.281 0.552 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.441 7.262 1.961 1.00 0.00 H new ATOM 170 N CYS A 13 0.875 6.091 2.669 1.00 0.00 N ATOM 171 CA CYS A 13 1.618 5.512 3.782 1.00 0.00 C ATOM 172 C CYS A 13 2.528 4.397 3.297 1.00 0.00 C ATOM 173 O CYS A 13 3.235 3.773 4.091 1.00 0.00 O ATOM 174 CB CYS A 13 0.661 4.954 4.832 1.00 0.00 C ATOM 175 SG CYS A 13 -0.984 5.727 4.852 1.00 0.00 S ATOM 0 H CYS A 13 0.062 5.547 2.378 1.00 0.00 H new ATOM 0 HA CYS A 13 2.223 6.303 4.226 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.542 3.884 4.663 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.115 5.072 5.816 1.00 0.00 H new ATOM 180 N ASP A 14 2.397 4.074 2.018 1.00 0.00 N ATOM 181 CA ASP A 14 3.111 2.954 1.417 1.00 0.00 C ATOM 182 C ASP A 14 2.621 1.634 2.000 1.00 0.00 C ATOM 183 O ASP A 14 3.386 0.683 2.161 1.00 0.00 O ATOM 184 CB ASP A 14 4.626 3.090 1.599 1.00 0.00 C ATOM 185 CG ASP A 14 5.399 2.438 0.474 1.00 0.00 C ATOM 186 OD1 ASP A 14 5.395 2.986 -0.648 1.00 0.00 O ATOM 187 OD2 ASP A 14 6.020 1.378 0.701 1.00 0.00 O ATOM 0 H ASP A 14 1.794 4.579 1.368 1.00 0.00 H new ATOM 0 HA ASP A 14 2.903 2.965 0.347 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.890 4.146 1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.918 2.639 2.547 1.00 0.00 H new ATOM 192 N TRP A 15 1.314 1.546 2.207 1.00 0.00 N ATOM 193 CA TRP A 15 0.697 0.313 2.664 1.00 0.00 C ATOM 194 C TRP A 15 0.375 -0.579 1.478 1.00 0.00 C ATOM 195 O TRP A 15 -0.370 -0.192 0.580 1.00 0.00 O ATOM 196 CB TRP A 15 -0.574 0.615 3.443 1.00 0.00 C ATOM 197 CG TRP A 15 -0.358 0.747 4.917 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.282 1.906 5.633 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.191 -0.318 5.857 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.071 1.628 6.961 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.011 0.269 7.126 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.175 -1.711 5.749 1.00 0.00 C ATOM 203 CZ2 TRP A 15 0.184 -0.493 8.274 1.00 0.00 C ATOM 204 CZ3 TRP A 15 0.019 -2.462 6.890 1.00 0.00 C ATOM 205 CH2 TRP A 15 0.195 -1.852 8.137 1.00 0.00 C ATOM 0 H TRP A 15 0.661 2.317 2.065 1.00 0.00 H new ATOM 0 HA TRP A 15 1.397 -0.204 3.320 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -1.011 1.539 3.064 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.299 -0.178 3.260 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.374 2.898 5.216 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.025 2.320 7.704 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.312 -2.190 4.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 0.322 -0.027 9.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 0.035 -3.540 6.819 1.00 0.00 H new ATOM 0 HH2 TRP A 15 0.343 -2.470 9.011 1.00 0.00 H new ATOM 216 N SER A 16 1.011 -1.724 1.435 1.00 0.00 N ATOM 217 CA SER A 16 0.858 -2.639 0.319 1.00 0.00 C ATOM 218 C SER A 16 -0.092 -3.779 0.672 1.00 0.00 C ATOM 219 O SER A 16 0.001 -4.366 1.753 1.00 0.00 O ATOM 220 CB SER A 16 2.229 -3.183 -0.079 1.00 0.00 C ATOM 221 OG SER A 16 3.206 -2.853 0.897 1.00 0.00 O ATOM 0 H SER A 16 1.645 -2.051 2.164 1.00 0.00 H new ATOM 0 HA SER A 16 0.425 -2.100 -0.524 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.176 -4.265 -0.195 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.521 -2.773 -1.046 1.00 0.00 H new ATOM 0 HG SER A 16 4.076 -3.212 0.624 1.00 0.00 H new ATOM 227 N PHE A 17 -1.036 -4.055 -0.219 1.00 0.00 N ATOM 228 CA PHE A 17 -2.029 -5.098 0.004 1.00 0.00 C ATOM 229 C PHE A 17 -2.112 -6.019 -1.207 1.00 0.00 C ATOM 230 O PHE A 17 -2.067 -5.564 -2.349 1.00 0.00 O ATOM 231 CB PHE A 17 -3.409 -4.482 0.272 1.00 0.00 C ATOM 232 CG PHE A 17 -3.439 -3.526 1.430 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.074 -2.201 1.257 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.827 -3.951 2.691 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.096 -1.317 2.313 1.00 0.00 C ATOM 236 CE2 PHE A 17 -3.852 -3.070 3.754 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.485 -1.753 3.565 1.00 0.00 C ATOM 0 H PHE A 17 -1.135 -3.567 -1.109 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.722 -5.676 0.876 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.742 -3.960 -0.625 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.123 -5.284 0.458 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.768 -1.856 0.280 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.113 -4.981 2.844 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.810 -0.286 2.163 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.158 -3.411 4.732 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.502 -1.063 4.396 1.00 0.00 H new ATOM 247 N SER A 18 -2.267 -7.311 -0.958 1.00 0.00 N ATOM 248 CA SER A 18 -2.398 -8.278 -2.039 1.00 0.00 C ATOM 249 C SER A 18 -3.860 -8.389 -2.474 1.00 0.00 C ATOM 250 O SER A 18 -4.182 -9.034 -3.474 1.00 0.00 O ATOM 251 CB SER A 18 -1.871 -9.644 -1.595 1.00 0.00 C ATOM 252 OG SER A 18 -0.668 -9.512 -0.852 1.00 0.00 O ATOM 0 H SER A 18 -2.305 -7.713 -0.021 1.00 0.00 H new ATOM 0 HA SER A 18 -1.806 -7.936 -2.888 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.623 -10.148 -0.988 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.695 -10.271 -2.469 1.00 0.00 H new ATOM 0 HG SER A 18 -0.353 -10.399 -0.579 1.00 0.00 H new ATOM 258 N ARG A 19 -4.741 -7.742 -1.725 1.00 0.00 N ATOM 259 CA ARG A 19 -6.163 -7.739 -2.038 1.00 0.00 C ATOM 260 C ARG A 19 -6.657 -6.338 -2.255 1.00 0.00 C ATOM 261 O ARG A 19 -6.397 -5.427 -1.467 1.00 0.00 O ATOM 262 CB ARG A 19 -6.972 -8.410 -0.926 1.00 0.00 C ATOM 263 CG ARG A 19 -7.331 -9.858 -1.221 1.00 0.00 C ATOM 264 CD ARG A 19 -7.827 -10.579 0.021 1.00 0.00 C ATOM 265 NE ARG A 19 -9.031 -9.959 0.580 1.00 0.00 N ATOM 266 CZ ARG A 19 -9.708 -10.456 1.615 1.00 0.00 C ATOM 267 NH1 ARG A 19 -9.305 -11.568 2.212 1.00 0.00 N ATOM 268 NH2 ARG A 19 -10.774 -9.817 2.070 1.00 0.00 N ATOM 0 H ARG A 19 -4.494 -7.209 -0.891 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.300 -8.307 -2.958 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.402 -8.368 0.002 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.889 -7.843 -0.763 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.100 -9.892 -1.993 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.458 -10.376 -1.618 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.038 -11.620 -0.226 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.040 -10.583 0.775 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.371 -9.097 0.153 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.470 -12.051 1.880 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.829 -11.941 3.003 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.074 -8.948 1.629 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -11.295 -10.194 2.862 1.00 0.00 H new ATOM 282 N SER A 20 -7.377 -6.201 -3.339 1.00 0.00 N ATOM 283 CA SER A 20 -7.956 -4.957 -3.754 1.00 0.00 C ATOM 284 C SER A 20 -8.906 -4.424 -2.693 1.00 0.00 C ATOM 285 O SER A 20 -8.852 -3.254 -2.316 1.00 0.00 O ATOM 286 CB SER A 20 -8.682 -5.234 -5.055 1.00 0.00 C ATOM 287 OG SER A 20 -9.403 -6.453 -4.977 1.00 0.00 O ATOM 0 H SER A 20 -7.580 -6.975 -3.972 1.00 0.00 H new ATOM 0 HA SER A 20 -7.192 -4.193 -3.895 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.366 -4.415 -5.277 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.965 -5.282 -5.874 1.00 0.00 H new ATOM 0 HG SER A 20 -9.866 -6.614 -5.825 1.00 0.00 H new ATOM 293 N ASP A 21 -9.721 -5.326 -2.167 1.00 0.00 N ATOM 294 CA ASP A 21 -10.677 -5.003 -1.117 1.00 0.00 C ATOM 295 C ASP A 21 -9.965 -4.533 0.147 1.00 0.00 C ATOM 296 O ASP A 21 -10.452 -3.645 0.844 1.00 0.00 O ATOM 297 CB ASP A 21 -11.559 -6.233 -0.835 1.00 0.00 C ATOM 298 CG ASP A 21 -11.735 -6.545 0.638 1.00 0.00 C ATOM 299 OD1 ASP A 21 -10.922 -7.322 1.178 1.00 0.00 O ATOM 300 OD2 ASP A 21 -12.697 -6.045 1.252 1.00 0.00 O ATOM 0 H ASP A 21 -9.739 -6.304 -2.456 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.311 -4.182 -1.452 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.541 -6.073 -1.281 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.122 -7.101 -1.329 1.00 0.00 H new ATOM 305 N HIS A 22 -8.778 -5.072 0.396 1.00 0.00 N ATOM 306 CA HIS A 22 -7.998 -4.677 1.562 1.00 0.00 C ATOM 307 C HIS A 22 -7.395 -3.291 1.376 1.00 0.00 C ATOM 308 O HIS A 22 -7.417 -2.470 2.293 1.00 0.00 O ATOM 309 CB HIS A 22 -6.898 -5.696 1.843 1.00 0.00 C ATOM 310 CG HIS A 22 -7.322 -6.772 2.792 1.00 0.00 C ATOM 311 ND1 HIS A 22 -8.508 -7.408 2.931 1.00 0.00 N flip ATOM 312 CD2 HIS A 22 -6.493 -7.302 3.756 1.00 0.00 C flip ATOM 313 CE1 HIS A 22 -8.373 -8.295 3.968 1.00 0.00 C flip ATOM 314 NE2 HIS A 22 -7.150 -8.213 4.448 1.00 0.00 N flip ATOM 0 H HIS A 22 -8.336 -5.780 -0.190 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.672 -4.644 2.418 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.585 -6.151 0.904 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.029 -5.180 2.253 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -9.346 -7.256 2.369 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.465 -7.016 3.920 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.146 -8.955 4.333 1.00 0.00 H new ATOM 323 N LEU A 23 -6.904 -3.009 0.174 1.00 0.00 N ATOM 324 CA LEU A 23 -6.354 -1.697 -0.115 1.00 0.00 C ATOM 325 C LEU A 23 -7.459 -0.655 -0.130 1.00 0.00 C ATOM 326 O LEU A 23 -7.294 0.435 0.404 1.00 0.00 O ATOM 327 CB LEU A 23 -5.611 -1.682 -1.449 1.00 0.00 C ATOM 328 CG LEU A 23 -5.162 -0.297 -1.903 1.00 0.00 C ATOM 329 CD1 LEU A 23 -3.904 0.105 -1.162 1.00 0.00 C ATOM 330 CD2 LEU A 23 -4.938 -0.264 -3.405 1.00 0.00 C ATOM 0 H LEU A 23 -6.877 -3.666 -0.606 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.640 -1.458 0.673 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.736 -2.327 -1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.256 -2.111 -2.216 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.950 0.419 -1.670 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.589 1.095 -1.491 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.104 0.125 -0.091 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.113 -0.615 -1.370 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.618 0.734 -3.703 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.168 -0.987 -3.674 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.867 -0.516 -3.917 1.00 0.00 H new ATOM 342 N ALA A 24 -8.604 -1.015 -0.695 1.00 0.00 N ATOM 343 CA ALA A 24 -9.745 -0.116 -0.725 1.00 0.00 C ATOM 344 C ALA A 24 -10.243 0.150 0.688 1.00 0.00 C ATOM 345 O ALA A 24 -10.672 1.257 1.013 1.00 0.00 O ATOM 346 CB ALA A 24 -10.858 -0.697 -1.580 1.00 0.00 C ATOM 0 H ALA A 24 -8.765 -1.920 -1.137 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.431 0.829 -1.167 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.704 -0.010 -1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.496 -0.844 -2.598 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.173 -1.655 -1.166 1.00 0.00 H new ATOM 352 N LEU A 25 -10.102 -0.856 1.546 1.00 0.00 N ATOM 353 CA LEU A 25 -10.459 -0.725 2.951 1.00 0.00 C ATOM 354 C LEU A 25 -9.534 0.264 3.641 1.00 0.00 C ATOM 355 O LEU A 25 -9.906 0.900 4.623 1.00 0.00 O ATOM 356 CB LEU A 25 -10.359 -2.081 3.653 1.00 0.00 C ATOM 357 CG LEU A 25 -11.686 -2.793 3.909 1.00 0.00 C ATOM 358 CD1 LEU A 25 -11.445 -4.262 4.213 1.00 0.00 C ATOM 359 CD2 LEU A 25 -12.436 -2.125 5.050 1.00 0.00 C ATOM 0 H LEU A 25 -9.741 -1.775 1.289 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.485 -0.362 3.010 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.727 -2.735 3.052 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.854 -1.939 4.608 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.299 -2.723 3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.399 -4.757 4.393 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.947 -4.732 3.365 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.816 -4.352 5.099 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.379 -2.645 5.219 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.831 -2.166 5.956 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.636 -1.085 4.794 1.00 0.00 H new ATOM 371 N HIS A 26 -8.319 0.375 3.129 1.00 0.00 N ATOM 372 CA HIS A 26 -7.327 1.261 3.704 1.00 0.00 C ATOM 373 C HIS A 26 -7.418 2.656 3.083 1.00 0.00 C ATOM 374 O HIS A 26 -7.374 3.664 3.786 1.00 0.00 O ATOM 375 CB HIS A 26 -5.925 0.669 3.505 1.00 0.00 C ATOM 376 CG HIS A 26 -4.819 1.621 3.829 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.460 1.971 5.106 1.00 0.00 N ATOM 378 CD2 HIS A 26 -4.037 2.350 3.001 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.501 2.902 5.018 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.205 3.173 3.758 1.00 0.00 N ATOM 0 H HIS A 26 -7.997 -0.142 2.311 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.521 1.359 4.772 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.823 -0.219 4.129 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.821 0.344 2.470 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.853 1.591 5.967 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.054 2.302 1.922 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.029 3.372 5.868 1.00 0.00 H new ATOM 388 N ARG A 27 -7.511 2.714 1.761 1.00 0.00 N ATOM 389 CA ARG A 27 -7.538 3.990 1.056 1.00 0.00 C ATOM 390 C ARG A 27 -8.926 4.622 1.087 1.00 0.00 C ATOM 391 O ARG A 27 -9.170 5.623 0.416 1.00 0.00 O ATOM 392 CB ARG A 27 -7.065 3.835 -0.392 1.00 0.00 C ATOM 393 CG ARG A 27 -5.727 3.128 -0.536 1.00 0.00 C ATOM 394 CD ARG A 27 -4.830 3.812 -1.557 1.00 0.00 C ATOM 395 NE ARG A 27 -5.182 5.221 -1.755 1.00 0.00 N ATOM 396 CZ ARG A 27 -5.640 5.742 -2.898 1.00 0.00 C ATOM 397 NH1 ARG A 27 -5.868 4.973 -3.951 1.00 0.00 N ATOM 398 NH2 ARG A 27 -5.866 7.047 -2.976 1.00 0.00 N ATOM 0 H ARG A 27 -7.569 1.895 1.156 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.850 4.654 1.578 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.819 3.281 -0.952 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.993 4.823 -0.847 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.224 3.103 0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.894 2.093 -0.835 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.793 3.742 -1.230 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.900 3.286 -2.509 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.069 5.851 -0.961 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.694 3.969 -3.897 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.217 5.384 -4.817 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.690 7.644 -2.168 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.215 7.453 -3.844 1.00 0.00 H new ATOM 412 N LYS A 28 -9.791 4.112 1.956 1.00 0.00 N ATOM 413 CA LYS A 28 -11.101 4.710 2.162 1.00 0.00 C ATOM 414 C LYS A 28 -10.944 6.086 2.798 1.00 0.00 C ATOM 415 O LYS A 28 -11.714 7.005 2.523 1.00 0.00 O ATOM 416 CB LYS A 28 -11.977 3.812 3.042 1.00 0.00 C ATOM 417 CG LYS A 28 -11.471 3.638 4.467 1.00 0.00 C ATOM 418 CD LYS A 28 -12.496 4.108 5.488 1.00 0.00 C ATOM 419 CE LYS A 28 -13.178 2.938 6.177 1.00 0.00 C ATOM 420 NZ LYS A 28 -14.635 2.892 5.888 1.00 0.00 N ATOM 0 H LYS A 28 -9.608 3.287 2.527 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.592 4.817 1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.984 4.229 3.076 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.054 2.830 2.575 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.235 2.589 4.644 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.545 4.199 4.596 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.007 4.735 6.234 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -13.245 4.727 4.994 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.715 2.006 5.852 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.024 3.012 7.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -15.061 2.079 6.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -15.083 3.770 6.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.783 2.795 4.863 1.00 0.00 H new ATOM 434 N ARG A 29 -9.884 6.231 3.584 1.00 0.00 N ATOM 435 CA ARG A 29 -9.551 7.496 4.207 1.00 0.00 C ATOM 436 C ARG A 29 -8.555 8.267 3.347 1.00 0.00 C ATOM 437 O ARG A 29 -7.961 9.249 3.788 1.00 0.00 O ATOM 438 CB ARG A 29 -8.976 7.264 5.606 1.00 0.00 C ATOM 439 CG ARG A 29 -7.670 6.488 5.619 1.00 0.00 C ATOM 440 CD ARG A 29 -6.476 7.405 5.830 1.00 0.00 C ATOM 441 NE ARG A 29 -6.338 7.821 7.222 1.00 0.00 N ATOM 442 CZ ARG A 29 -5.548 8.818 7.629 1.00 0.00 C ATOM 443 NH1 ARG A 29 -4.941 9.598 6.739 1.00 0.00 N ATOM 444 NH2 ARG A 29 -5.398 9.056 8.926 1.00 0.00 N ATOM 0 H ARG A 29 -9.236 5.475 3.804 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.462 8.088 4.298 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.817 8.229 6.087 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -9.711 6.727 6.205 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.699 5.739 6.411 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.555 5.952 4.677 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.567 6.893 5.514 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.581 8.287 5.198 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.878 7.320 7.927 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.078 9.436 5.741 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.339 10.358 7.054 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.886 8.478 9.610 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.795 9.817 9.238 1.00 0.00 H new ATOM 458 N HIS A 30 -8.390 7.825 2.109 1.00 0.00 N ATOM 459 CA HIS A 30 -7.487 8.481 1.174 1.00 0.00 C ATOM 460 C HIS A 30 -8.283 9.102 0.035 1.00 0.00 C ATOM 461 O HIS A 30 -7.778 9.273 -1.075 1.00 0.00 O ATOM 462 CB HIS A 30 -6.472 7.483 0.610 1.00 0.00 C ATOM 463 CG HIS A 30 -5.387 7.091 1.568 1.00 0.00 C ATOM 464 ND1 HIS A 30 -4.990 7.849 2.646 1.00 0.00 N ATOM 465 CD2 HIS A 30 -4.607 5.977 1.588 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.008 7.187 3.273 1.00 0.00 C ATOM 467 NE2 HIS A 30 -3.741 6.043 2.671 1.00 0.00 N ATOM 0 H HIS A 30 -8.872 7.011 1.727 1.00 0.00 H new ATOM 0 HA HIS A 30 -6.946 9.262 1.708 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -7.002 6.585 0.294 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.015 7.913 -0.281 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -5.375 8.753 2.919 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.654 5.168 0.874 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.500 7.544 4.157 1.00 0.00 H new ATOM 475 N MET A 31 -9.543 9.405 0.313 1.00 0.00 N ATOM 476 CA MET A 31 -10.430 9.990 -0.684 1.00 0.00 C ATOM 477 C MET A 31 -10.507 11.498 -0.494 1.00 0.00 C ATOM 478 O MET A 31 -10.994 12.225 -1.363 1.00 0.00 O ATOM 479 CB MET A 31 -11.828 9.371 -0.590 1.00 0.00 C ATOM 480 CG MET A 31 -11.916 7.979 -1.192 1.00 0.00 C ATOM 481 SD MET A 31 -13.153 7.864 -2.497 1.00 0.00 S ATOM 482 CE MET A 31 -13.019 6.132 -2.934 1.00 0.00 C ATOM 0 H MET A 31 -9.976 9.255 1.224 1.00 0.00 H new ATOM 0 HA MET A 31 -10.027 9.779 -1.674 1.00 0.00 H new ATOM 0 HB2 MET A 31 -12.127 9.325 0.457 1.00 0.00 H new ATOM 0 HB3 MET A 31 -12.540 10.023 -1.096 1.00 0.00 H new ATOM 0 HG2 MET A 31 -10.942 7.699 -1.594 1.00 0.00 H new ATOM 0 HG3 MET A 31 -12.155 7.262 -0.406 1.00 0.00 H new ATOM 0 HE1 MET A 31 -13.725 5.903 -3.733 1.00 0.00 H new ATOM 0 HE2 MET A 31 -12.005 5.920 -3.273 1.00 0.00 H new ATOM 0 HE3 MET A 31 -13.246 5.518 -2.062 1.00 0.00 H new ATOM 492 N LEU A 32 -9.983 11.963 0.635 1.00 0.00 N ATOM 493 CA LEU A 32 -9.935 13.384 0.947 1.00 0.00 C ATOM 494 C LEU A 32 -8.744 14.039 0.255 1.00 0.00 C ATOM 495 O LEU A 32 -7.815 14.523 0.907 1.00 0.00 O ATOM 496 CB LEU A 32 -9.838 13.592 2.461 1.00 0.00 C ATOM 497 CG LEU A 32 -10.977 14.396 3.086 1.00 0.00 C ATOM 498 CD1 LEU A 32 -12.106 13.474 3.518 1.00 0.00 C ATOM 499 CD2 LEU A 32 -10.467 15.202 4.269 1.00 0.00 C ATOM 0 H LEU A 32 -9.581 11.366 1.357 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.852 13.849 0.585 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -9.798 12.615 2.943 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -8.897 14.095 2.682 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.365 15.086 2.337 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -12.908 14.064 3.961 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.488 12.935 2.651 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -11.732 12.761 4.253 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -11.289 15.770 4.704 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -10.055 14.527 5.019 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -9.690 15.889 3.933 1.00 0.00 H new ATOM 511 N VAL A 33 -8.766 14.020 -1.065 1.00 0.00 N ATOM 512 CA VAL A 33 -7.693 14.595 -1.858 1.00 0.00 C ATOM 513 C VAL A 33 -8.223 15.750 -2.693 1.00 0.00 C ATOM 514 O VAL A 33 -9.414 16.092 -2.539 1.00 0.00 O ATOM 515 CB VAL A 33 -7.043 13.547 -2.788 1.00 0.00 C ATOM 516 CG1 VAL A 33 -5.890 12.848 -2.083 1.00 0.00 C ATOM 517 CG2 VAL A 33 -8.072 12.534 -3.273 1.00 0.00 C ATOM 518 OXT VAL A 33 -7.457 16.315 -3.495 1.00 0.00 O ATOM 0 H VAL A 33 -9.521 13.610 -1.615 1.00 0.00 H new ATOM 0 HA VAL A 33 -6.931 14.955 -1.166 1.00 0.00 H new ATOM 0 HB VAL A 33 -6.648 14.068 -3.660 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -5.445 12.113 -2.754 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.137 13.584 -1.799 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.261 12.346 -1.190 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -7.588 11.808 -3.926 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.507 12.019 -2.417 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -8.858 13.050 -3.824 1.00 0.00 H new TER 528 VAL A 33 HETATM 529 ZN ZN A 34 -2.260 4.808 3.162 1.00 0.00 ZN