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 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -173:sc= 0.674 (180deg=0.638) USER MOD Single : A 9 GLN : amide:sc= 1.18 K(o=1.2,f=-0.16) USER MOD Single : A 16 SER OG : rot 160:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0389 USER MOD Single : A 20 SER OG : rot 180:sc= 0.0502 USER MOD Single : A 22 HIS :FLIP no HE2:sc= 0.172 F(o=-0.71,f=0.17) 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 9.638 1.644 4.392 1.00 0.00 N ATOM 2 CA GLY A 1 8.900 0.846 5.398 1.00 0.00 C ATOM 3 C GLY A 1 8.839 -0.613 5.014 1.00 0.00 C ATOM 4 O GLY A 1 9.786 -1.362 5.242 1.00 0.00 O ATOM 0 H1 GLY A 1 9.660 2.641 4.688 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.611 1.285 4.310 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.162 1.567 3.471 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.384 0.947 6.370 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.888 1.238 5.503 1.00 0.00 H new ATOM 10 N SER A 2 7.768 -0.997 4.341 1.00 0.00 N ATOM 11 CA SER A 2 7.636 -2.350 3.838 1.00 0.00 C ATOM 12 C SER A 2 7.939 -2.388 2.345 1.00 0.00 C ATOM 13 O SER A 2 7.294 -1.700 1.555 1.00 0.00 O ATOM 14 CB SER A 2 6.227 -2.878 4.115 1.00 0.00 C ATOM 15 OG SER A 2 5.857 -2.656 5.466 1.00 0.00 O ATOM 0 H SER A 2 6.977 -0.388 4.131 1.00 0.00 H new ATOM 0 HA SER A 2 8.353 -2.990 4.351 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.514 -2.386 3.453 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.184 -3.944 3.893 1.00 0.00 H new ATOM 0 HG SER A 2 4.952 -3.000 5.618 1.00 0.00 H new ATOM 21 N THR A 3 8.964 -3.140 1.971 1.00 0.00 N ATOM 22 CA THR A 3 9.370 -3.230 0.576 1.00 0.00 C ATOM 23 C THR A 3 8.778 -4.475 -0.079 1.00 0.00 C ATOM 24 O THR A 3 9.003 -4.743 -1.260 1.00 0.00 O ATOM 25 CB THR A 3 10.902 -3.246 0.449 1.00 0.00 C ATOM 26 OG1 THR A 3 11.483 -2.696 1.639 1.00 0.00 O ATOM 27 CG2 THR A 3 11.355 -2.439 -0.762 1.00 0.00 C ATOM 0 H THR A 3 9.529 -3.696 2.613 1.00 0.00 H new ATOM 0 HA THR A 3 8.990 -2.348 0.061 1.00 0.00 H new ATOM 0 HB THR A 3 11.230 -4.277 0.317 1.00 0.00 H new ATOM 0 HG1 THR A 3 12.460 -2.707 1.561 1.00 0.00 H new ATOM 0 HG21 THR A 3 12.443 -2.465 -0.831 1.00 0.00 H new ATOM 0 HG22 THR A 3 10.924 -2.868 -1.667 1.00 0.00 H new ATOM 0 HG23 THR A 3 11.023 -1.406 -0.656 1.00 0.00 H new ATOM 35 N GLY A 4 7.885 -5.131 0.651 1.00 0.00 N ATOM 36 CA GLY A 4 7.136 -6.242 0.104 1.00 0.00 C ATOM 37 C GLY A 4 5.935 -5.749 -0.671 1.00 0.00 C ATOM 38 O GLY A 4 4.790 -5.953 -0.262 1.00 0.00 O ATOM 0 H GLY A 4 7.666 -4.909 1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.778 -6.833 -0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.810 -6.899 0.910 1.00 0.00 H new ATOM 42 N ILE A 5 6.216 -4.945 -1.683 1.00 0.00 N ATOM 43 CA ILE A 5 5.183 -4.270 -2.458 1.00 0.00 C ATOM 44 C ILE A 5 4.259 -5.276 -3.135 1.00 0.00 C ATOM 45 O ILE A 5 4.709 -6.269 -3.708 1.00 0.00 O ATOM 46 CB ILE A 5 5.795 -3.331 -3.523 1.00 0.00 C ATOM 47 CG1 ILE A 5 6.819 -2.381 -2.891 1.00 0.00 C ATOM 48 CG2 ILE A 5 4.704 -2.534 -4.225 1.00 0.00 C ATOM 49 CD1 ILE A 5 6.272 -1.569 -1.735 1.00 0.00 C ATOM 0 H ILE A 5 7.166 -4.740 -1.992 1.00 0.00 H new ATOM 0 HA ILE A 5 4.602 -3.669 -1.758 1.00 0.00 H new ATOM 0 HB ILE A 5 6.307 -3.949 -4.261 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.672 -2.963 -2.542 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.189 -1.700 -3.657 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.155 -1.879 -4.971 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.011 -3.218 -4.714 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.164 -1.933 -3.493 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.056 -0.922 -1.342 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.438 -0.959 -2.081 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.928 -2.241 -0.949 1.00 0.00 H new ATOM 61 N LYS A 6 2.970 -5.003 -3.055 1.00 0.00 N ATOM 62 CA LYS A 6 1.946 -5.851 -3.642 1.00 0.00 C ATOM 63 C LYS A 6 1.288 -5.124 -4.801 1.00 0.00 C ATOM 64 O LYS A 6 1.497 -3.923 -4.979 1.00 0.00 O ATOM 65 CB LYS A 6 0.918 -6.218 -2.574 1.00 0.00 C ATOM 66 CG LYS A 6 1.333 -7.406 -1.722 1.00 0.00 C ATOM 67 CD LYS A 6 1.283 -7.073 -0.241 1.00 0.00 C ATOM 68 CE LYS A 6 1.957 -8.145 0.598 1.00 0.00 C ATOM 69 NZ LYS A 6 2.998 -7.574 1.489 1.00 0.00 N ATOM 0 H LYS A 6 2.600 -4.181 -2.578 1.00 0.00 H new ATOM 0 HA LYS A 6 2.395 -6.769 -4.021 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.753 -5.356 -1.927 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.033 -6.441 -3.057 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.676 -8.251 -1.929 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.343 -7.714 -1.993 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.771 -6.114 -0.067 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.245 -6.964 0.073 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.208 -8.661 1.198 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.408 -8.890 -0.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.516 -8.345 1.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.661 -7.003 0.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.548 -6.973 2.208 1.00 0.00 H new ATOM 83 N PRO A 7 0.554 -5.858 -5.653 1.00 0.00 N ATOM 84 CA PRO A 7 -0.098 -5.300 -6.843 1.00 0.00 C ATOM 85 C PRO A 7 -0.982 -4.101 -6.508 1.00 0.00 C ATOM 86 O PRO A 7 -1.108 -3.160 -7.295 1.00 0.00 O ATOM 87 CB PRO A 7 -0.946 -6.463 -7.379 1.00 0.00 C ATOM 88 CG PRO A 7 -0.893 -7.525 -6.327 1.00 0.00 C ATOM 89 CD PRO A 7 0.381 -7.308 -5.577 1.00 0.00 C ATOM 0 HA PRO A 7 0.629 -4.927 -7.564 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.972 -6.146 -7.563 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.551 -6.831 -8.326 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.753 -7.456 -5.661 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.916 -8.518 -6.775 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.308 -7.654 -4.546 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.216 -7.840 -6.033 1.00 0.00 H new ATOM 97 N PHE A 8 -1.498 -4.099 -5.291 1.00 0.00 N ATOM 98 CA PHE A 8 -2.269 -2.984 -4.781 1.00 0.00 C ATOM 99 C PHE A 8 -1.460 -2.273 -3.711 1.00 0.00 C ATOM 100 O PHE A 8 -0.850 -2.918 -2.856 1.00 0.00 O ATOM 101 CB PHE A 8 -3.597 -3.474 -4.209 1.00 0.00 C ATOM 102 CG PHE A 8 -4.299 -4.465 -5.092 1.00 0.00 C ATOM 103 CD1 PHE A 8 -4.042 -5.821 -4.977 1.00 0.00 C ATOM 104 CD2 PHE A 8 -5.217 -4.040 -6.036 1.00 0.00 C ATOM 105 CE1 PHE A 8 -4.686 -6.731 -5.790 1.00 0.00 C ATOM 106 CE2 PHE A 8 -5.863 -4.947 -6.851 1.00 0.00 C ATOM 107 CZ PHE A 8 -5.598 -6.294 -6.727 1.00 0.00 C ATOM 0 H PHE A 8 -1.393 -4.870 -4.631 1.00 0.00 H new ATOM 0 HA PHE A 8 -2.487 -2.290 -5.592 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.418 -3.930 -3.235 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.251 -2.618 -4.045 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.330 -6.170 -4.243 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.430 -2.986 -6.136 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.476 -7.786 -5.692 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.576 -4.602 -7.585 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.104 -7.006 -7.363 1.00 0.00 H new ATOM 117 N GLN A 9 -1.330 -0.967 -3.850 1.00 0.00 N ATOM 118 CA GLN A 9 -0.450 -0.207 -2.988 1.00 0.00 C ATOM 119 C GLN A 9 -1.005 1.190 -2.704 1.00 0.00 C ATOM 120 O GLN A 9 -1.516 1.867 -3.598 1.00 0.00 O ATOM 121 CB GLN A 9 0.931 -0.128 -3.638 1.00 0.00 C ATOM 122 CG GLN A 9 1.661 1.166 -3.370 1.00 0.00 C ATOM 123 CD GLN A 9 2.990 0.950 -2.691 1.00 0.00 C ATOM 124 OE1 GLN A 9 4.041 1.030 -3.325 1.00 0.00 O ATOM 125 NE2 GLN A 9 2.951 0.669 -1.401 1.00 0.00 N ATOM 0 H GLN A 9 -1.822 -0.413 -4.551 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.373 -0.714 -2.026 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.539 -0.958 -3.278 1.00 0.00 H new ATOM 0 HB3 GLN A 9 0.823 -0.256 -4.715 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.819 1.692 -4.312 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.039 1.808 -2.747 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.054 0.613 -0.918 1.00 0.00 H new ATOM 0 HE22 GLN A 9 3.818 0.508 -0.888 1.00 0.00 H new ATOM 134 N CYS A 10 -0.820 1.638 -1.466 1.00 0.00 N ATOM 135 CA CYS A 10 -1.204 2.975 -1.061 1.00 0.00 C ATOM 136 C CYS A 10 -0.099 3.965 -1.420 1.00 0.00 C ATOM 137 O CYS A 10 1.062 3.761 -1.058 1.00 0.00 O ATOM 138 CB CYS A 10 -1.458 3.019 0.453 1.00 0.00 C ATOM 139 SG CYS A 10 -1.255 4.683 1.171 1.00 0.00 S ATOM 0 H CYS A 10 -0.400 1.082 -0.721 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.120 3.248 -1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.469 2.665 0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.774 2.331 0.949 1.00 0.00 H new ATOM 144 N PRO A 11 -0.437 5.060 -2.112 1.00 0.00 N ATOM 145 CA PRO A 11 0.530 6.086 -2.480 1.00 0.00 C ATOM 146 C PRO A 11 0.744 7.115 -1.370 1.00 0.00 C ATOM 147 O PRO A 11 1.455 8.105 -1.556 1.00 0.00 O ATOM 148 CB PRO A 11 -0.123 6.737 -3.690 1.00 0.00 C ATOM 149 CG PRO A 11 -1.590 6.629 -3.431 1.00 0.00 C ATOM 150 CD PRO A 11 -1.793 5.389 -2.593 1.00 0.00 C ATOM 0 HA PRO A 11 1.521 5.673 -2.671 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.185 7.777 -3.795 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.155 6.227 -4.613 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.957 7.513 -2.909 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.144 6.558 -4.367 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.477 5.574 -1.765 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.217 4.575 -3.181 1.00 0.00 H new ATOM 158 N ASP A 12 0.080 6.907 -0.236 1.00 0.00 N ATOM 159 CA ASP A 12 0.144 7.860 0.873 1.00 0.00 C ATOM 160 C ASP A 12 1.057 7.367 1.998 1.00 0.00 C ATOM 161 O ASP A 12 1.944 8.095 2.448 1.00 0.00 O ATOM 162 CB ASP A 12 -1.261 8.126 1.421 1.00 0.00 C ATOM 163 CG ASP A 12 -1.355 9.440 2.171 1.00 0.00 C ATOM 164 OD1 ASP A 12 -0.958 9.490 3.352 1.00 0.00 O ATOM 165 OD2 ASP A 12 -1.841 10.428 1.583 1.00 0.00 O ATOM 0 H ASP A 12 -0.507 6.091 -0.059 1.00 0.00 H new ATOM 0 HA ASP A 12 0.567 8.787 0.485 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.974 8.131 0.596 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -1.548 7.311 2.086 1.00 0.00 H new ATOM 170 N CYS A 13 0.846 6.129 2.442 1.00 0.00 N ATOM 171 CA CYS A 13 1.645 5.551 3.524 1.00 0.00 C ATOM 172 C CYS A 13 2.677 4.573 2.989 1.00 0.00 C ATOM 173 O CYS A 13 3.483 4.037 3.760 1.00 0.00 O ATOM 174 CB CYS A 13 0.754 4.816 4.526 1.00 0.00 C ATOM 175 SG CYS A 13 -0.852 5.605 4.828 1.00 0.00 S ATOM 0 H CYS A 13 0.129 5.506 2.070 1.00 0.00 H new ATOM 0 HA CYS A 13 2.154 6.378 4.018 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.584 3.802 4.165 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.287 4.732 5.473 1.00 0.00 H new ATOM 180 N ASP A 14 2.547 4.244 1.706 1.00 0.00 N ATOM 181 CA ASP A 14 3.386 3.228 1.065 1.00 0.00 C ATOM 182 C ASP A 14 2.964 1.836 1.533 1.00 0.00 C ATOM 183 O ASP A 14 3.784 0.922 1.640 1.00 0.00 O ATOM 184 CB ASP A 14 4.876 3.471 1.354 1.00 0.00 C ATOM 185 CG ASP A 14 5.786 3.095 0.201 1.00 0.00 C ATOM 186 OD1 ASP A 14 5.342 3.147 -0.967 1.00 0.00 O ATOM 187 OD2 ASP A 14 6.967 2.774 0.457 1.00 0.00 O ATOM 0 H ASP A 14 1.862 4.670 1.082 1.00 0.00 H new ATOM 0 HA ASP A 14 3.246 3.297 -0.014 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.024 4.524 1.595 1.00 0.00 H new ATOM 0 HB3 ASP A 14 5.165 2.899 2.236 1.00 0.00 H new ATOM 192 N TRP A 15 1.666 1.687 1.797 1.00 0.00 N ATOM 193 CA TRP A 15 1.102 0.414 2.223 1.00 0.00 C ATOM 194 C TRP A 15 0.935 -0.511 1.027 1.00 0.00 C ATOM 195 O TRP A 15 0.674 -0.052 -0.080 1.00 0.00 O ATOM 196 CB TRP A 15 -0.259 0.639 2.876 1.00 0.00 C ATOM 197 CG TRP A 15 -0.239 0.518 4.363 1.00 0.00 C ATOM 198 CD1 TRP A 15 -0.224 1.541 5.259 1.00 0.00 C ATOM 199 CD2 TRP A 15 -0.242 -0.693 5.125 1.00 0.00 C ATOM 200 NE1 TRP A 15 -0.221 1.043 6.540 1.00 0.00 N ATOM 201 CE2 TRP A 15 -0.228 -0.327 6.482 1.00 0.00 C ATOM 202 CE3 TRP A 15 -0.255 -2.049 4.792 1.00 0.00 C ATOM 203 CZ2 TRP A 15 -0.225 -1.269 7.507 1.00 0.00 C ATOM 204 CZ3 TRP A 15 -0.253 -2.985 5.808 1.00 0.00 C ATOM 205 CH2 TRP A 15 -0.239 -2.590 7.152 1.00 0.00 C ATOM 0 H TRP A 15 0.983 2.441 1.721 1.00 0.00 H new ATOM 0 HA TRP A 15 1.781 -0.043 2.943 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.622 1.631 2.606 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.970 -0.082 2.471 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.216 2.590 5.002 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.215 1.601 7.394 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -0.266 -2.361 3.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.212 -0.968 8.544 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -0.262 -4.037 5.563 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -0.239 -3.345 7.925 1.00 0.00 H new ATOM 216 N SER A 16 1.057 -1.805 1.250 1.00 0.00 N ATOM 217 CA SER A 16 0.880 -2.769 0.178 1.00 0.00 C ATOM 218 C SER A 16 -0.153 -3.822 0.562 1.00 0.00 C ATOM 219 O SER A 16 -0.152 -4.326 1.687 1.00 0.00 O ATOM 220 CB SER A 16 2.215 -3.433 -0.163 1.00 0.00 C ATOM 221 OG SER A 16 3.304 -2.691 0.357 1.00 0.00 O ATOM 0 H SER A 16 1.277 -2.213 2.159 1.00 0.00 H new ATOM 0 HA SER A 16 0.516 -2.239 -0.703 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.235 -4.445 0.242 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.315 -3.520 -1.245 1.00 0.00 H new ATOM 0 HG SER A 16 4.094 -3.267 0.415 1.00 0.00 H new ATOM 227 N PHE A 17 -1.046 -4.129 -0.372 1.00 0.00 N ATOM 228 CA PHE A 17 -2.104 -5.105 -0.145 1.00 0.00 C ATOM 229 C PHE A 17 -2.205 -6.053 -1.332 1.00 0.00 C ATOM 230 O PHE A 17 -2.115 -5.626 -2.482 1.00 0.00 O ATOM 231 CB PHE A 17 -3.454 -4.409 0.069 1.00 0.00 C ATOM 232 CG PHE A 17 -3.455 -3.400 1.182 1.00 0.00 C ATOM 233 CD1 PHE A 17 -3.050 -2.096 0.951 1.00 0.00 C ATOM 234 CD2 PHE A 17 -3.858 -3.756 2.457 1.00 0.00 C ATOM 235 CE1 PHE A 17 -3.047 -1.166 1.969 1.00 0.00 C ATOM 236 CE2 PHE A 17 -3.857 -2.830 3.482 1.00 0.00 C ATOM 237 CZ PHE A 17 -3.448 -1.534 3.238 1.00 0.00 C ATOM 0 H PHE A 17 -1.057 -3.711 -1.302 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.855 -5.670 0.753 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.746 -3.913 -0.857 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -4.211 -5.165 0.278 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.732 -1.804 -0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.177 -4.769 2.653 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.732 -0.152 1.774 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.176 -3.119 4.473 1.00 0.00 H new ATOM 0 HZ PHE A 17 -3.442 -0.809 4.039 1.00 0.00 H new ATOM 247 N SER A 18 -2.379 -7.334 -1.057 1.00 0.00 N ATOM 248 CA SER A 18 -2.493 -8.328 -2.116 1.00 0.00 C ATOM 249 C SER A 18 -3.932 -8.394 -2.623 1.00 0.00 C ATOM 250 O SER A 18 -4.211 -8.957 -3.682 1.00 0.00 O ATOM 251 CB SER A 18 -2.047 -9.691 -1.594 1.00 0.00 C ATOM 252 OG SER A 18 -1.279 -9.548 -0.410 1.00 0.00 O ATOM 0 H SER A 18 -2.445 -7.712 -0.112 1.00 0.00 H new ATOM 0 HA SER A 18 -1.848 -8.042 -2.947 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.920 -10.313 -1.394 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.458 -10.203 -2.355 1.00 0.00 H new ATOM 0 HG SER A 18 -1.004 -10.432 -0.090 1.00 0.00 H new ATOM 258 N ARG A 19 -4.840 -7.790 -1.865 1.00 0.00 N ATOM 259 CA ARG A 19 -6.245 -7.744 -2.237 1.00 0.00 C ATOM 260 C ARG A 19 -6.716 -6.324 -2.357 1.00 0.00 C ATOM 261 O ARG A 19 -6.475 -5.481 -1.493 1.00 0.00 O ATOM 262 CB ARG A 19 -7.108 -8.495 -1.222 1.00 0.00 C ATOM 263 CG ARG A 19 -7.231 -9.980 -1.510 1.00 0.00 C ATOM 264 CD ARG A 19 -8.683 -10.438 -1.549 1.00 0.00 C ATOM 265 NE ARG A 19 -9.485 -9.857 -0.471 1.00 0.00 N ATOM 266 CZ ARG A 19 -9.759 -10.476 0.677 1.00 0.00 C ATOM 267 NH1 ARG A 19 -9.298 -11.702 0.910 1.00 0.00 N ATOM 268 NH2 ARG A 19 -10.503 -9.864 1.589 1.00 0.00 N ATOM 0 H ARG A 19 -4.624 -7.323 -0.984 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.347 -8.233 -3.206 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.684 -8.360 -0.227 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.104 -8.053 -1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.755 -10.204 -2.465 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.694 -10.543 -0.746 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.120 -10.166 -2.510 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.719 -11.525 -1.479 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.858 -8.918 -0.607 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.730 -12.175 0.207 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.512 -12.169 1.791 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.861 -8.926 1.409 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.717 -10.331 2.470 1.00 0.00 H new ATOM 282 N SER A 20 -7.392 -6.090 -3.451 1.00 0.00 N ATOM 283 CA SER A 20 -7.932 -4.807 -3.780 1.00 0.00 C ATOM 284 C SER A 20 -8.950 -4.360 -2.734 1.00 0.00 C ATOM 285 O SER A 20 -8.997 -3.192 -2.358 1.00 0.00 O ATOM 286 CB SER A 20 -8.563 -4.938 -5.150 1.00 0.00 C ATOM 287 OG SER A 20 -9.289 -6.150 -5.261 1.00 0.00 O ATOM 0 H SER A 20 -7.584 -6.806 -4.151 1.00 0.00 H new ATOM 0 HA SER A 20 -7.153 -4.045 -3.791 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.228 -4.094 -5.330 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.788 -4.902 -5.916 1.00 0.00 H new ATOM 0 HG SER A 20 -9.689 -6.211 -6.154 1.00 0.00 H new ATOM 293 N ASP A 21 -9.706 -5.324 -2.218 1.00 0.00 N ATOM 294 CA ASP A 21 -10.698 -5.066 -1.180 1.00 0.00 C ATOM 295 C ASP A 21 -10.032 -4.591 0.105 1.00 0.00 C ATOM 296 O ASP A 21 -10.556 -3.723 0.803 1.00 0.00 O ATOM 297 CB ASP A 21 -11.523 -6.339 -0.931 1.00 0.00 C ATOM 298 CG ASP A 21 -11.884 -6.567 0.526 1.00 0.00 C ATOM 299 OD1 ASP A 21 -12.949 -6.080 0.958 1.00 0.00 O ATOM 300 OD2 ASP A 21 -11.121 -7.264 1.231 1.00 0.00 O ATOM 0 H ASP A 21 -9.649 -6.301 -2.506 1.00 0.00 H new ATOM 0 HA ASP A 21 -11.364 -4.271 -1.517 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -12.440 -6.286 -1.518 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -10.962 -7.200 -1.294 1.00 0.00 H new ATOM 305 N HIS A 22 -8.835 -5.105 0.369 1.00 0.00 N ATOM 306 CA HIS A 22 -8.080 -4.691 1.543 1.00 0.00 C ATOM 307 C HIS A 22 -7.497 -3.302 1.342 1.00 0.00 C ATOM 308 O HIS A 22 -7.521 -2.473 2.251 1.00 0.00 O ATOM 309 CB HIS A 22 -6.961 -5.683 1.853 1.00 0.00 C ATOM 310 CG HIS A 22 -7.354 -6.708 2.869 1.00 0.00 C ATOM 311 ND1 HIS A 22 -8.469 -7.465 2.965 1.00 0.00 N flip ATOM 312 CD2 HIS A 22 -6.568 -7.052 3.948 1.00 0.00 C flip ATOM 313 CE1 HIS A 22 -8.341 -8.242 4.085 1.00 0.00 C flip ATOM 314 NE2 HIS A 22 -7.186 -7.976 4.660 1.00 0.00 N flip ATOM 0 H HIS A 22 -8.371 -5.804 -0.211 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.767 -4.668 2.389 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.664 -6.187 0.933 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -6.089 -5.138 2.214 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -9.260 -7.459 2.322 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.599 -6.632 4.175 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.069 -8.957 4.440 1.00 0.00 H new ATOM 323 N LEU A 23 -7.012 -3.037 0.134 1.00 0.00 N ATOM 324 CA LEU A 23 -6.470 -1.731 -0.192 1.00 0.00 C ATOM 325 C LEU A 23 -7.569 -0.679 -0.144 1.00 0.00 C ATOM 326 O LEU A 23 -7.377 0.411 0.393 1.00 0.00 O ATOM 327 CB LEU A 23 -5.822 -1.745 -1.577 1.00 0.00 C ATOM 328 CG LEU A 23 -5.374 -0.376 -2.080 1.00 0.00 C ATOM 329 CD1 LEU A 23 -4.065 0.018 -1.425 1.00 0.00 C ATOM 330 CD2 LEU A 23 -5.238 -0.371 -3.591 1.00 0.00 C ATOM 0 H LEU A 23 -6.985 -3.710 -0.632 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.707 -1.483 0.546 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.958 -2.410 -1.553 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -6.530 -2.167 -2.291 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.135 0.356 -1.810 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.755 0.997 -1.791 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.197 0.061 -0.344 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.300 -0.720 -1.668 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.918 0.616 -3.924 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.499 -1.113 -3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.200 -0.612 -4.044 1.00 0.00 H new ATOM 342 N ALA A 24 -8.734 -1.029 -0.679 1.00 0.00 N ATOM 343 CA ALA A 24 -9.875 -0.127 -0.680 1.00 0.00 C ATOM 344 C ALA A 24 -10.364 0.124 0.740 1.00 0.00 C ATOM 345 O ALA A 24 -10.879 1.198 1.054 1.00 0.00 O ATOM 346 CB ALA A 24 -10.994 -0.698 -1.535 1.00 0.00 C ATOM 0 H ALA A 24 -8.911 -1.933 -1.118 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.562 0.826 -1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.843 -0.014 -1.528 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.641 -0.827 -2.558 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.303 -1.663 -1.133 1.00 0.00 H new ATOM 352 N LEU A 25 -10.124 -0.849 1.610 1.00 0.00 N ATOM 353 CA LEU A 25 -10.460 -0.727 3.024 1.00 0.00 C ATOM 354 C LEU A 25 -9.508 0.245 3.710 1.00 0.00 C ATOM 355 O LEU A 25 -9.790 0.751 4.797 1.00 0.00 O ATOM 356 CB LEU A 25 -10.383 -2.091 3.712 1.00 0.00 C ATOM 357 CG LEU A 25 -11.718 -2.654 4.195 1.00 0.00 C ATOM 358 CD1 LEU A 25 -11.651 -4.169 4.288 1.00 0.00 C ATOM 359 CD2 LEU A 25 -12.096 -2.053 5.540 1.00 0.00 C ATOM 0 H LEU A 25 -9.694 -1.739 1.358 1.00 0.00 H new ATOM 0 HA LEU A 25 -11.479 -0.347 3.102 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.936 -2.804 3.020 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -9.711 -2.011 4.566 1.00 0.00 H new ATOM 0 HG LEU A 25 -12.488 -2.386 3.472 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.610 -4.555 4.634 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.425 -4.584 3.306 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.870 -4.456 4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.050 -2.466 5.868 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.326 -2.291 6.274 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -12.183 -0.971 5.443 1.00 0.00 H new ATOM 371 N HIS A 26 -8.358 0.464 3.087 1.00 0.00 N ATOM 372 CA HIS A 26 -7.340 1.332 3.646 1.00 0.00 C ATOM 373 C HIS A 26 -7.423 2.735 3.043 1.00 0.00 C ATOM 374 O HIS A 26 -7.293 3.731 3.750 1.00 0.00 O ATOM 375 CB HIS A 26 -5.947 0.732 3.401 1.00 0.00 C ATOM 376 CG HIS A 26 -4.825 1.657 3.755 1.00 0.00 C ATOM 377 ND1 HIS A 26 -4.470 1.966 5.043 1.00 0.00 N ATOM 378 CD2 HIS A 26 -4.012 2.390 2.955 1.00 0.00 C ATOM 379 CE1 HIS A 26 -3.481 2.865 4.989 1.00 0.00 C ATOM 380 NE2 HIS A 26 -3.166 3.164 3.740 1.00 0.00 N ATOM 0 H HIS A 26 -8.109 0.048 2.189 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.512 1.414 4.719 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -5.848 -0.185 3.982 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.860 0.454 2.351 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -4.886 1.580 5.890 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.021 2.375 1.875 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.000 3.293 5.856 1.00 0.00 H new ATOM 388 N ARG A 27 -7.538 2.815 1.725 1.00 0.00 N ATOM 389 CA ARG A 27 -7.493 4.103 1.041 1.00 0.00 C ATOM 390 C ARG A 27 -8.825 4.838 1.118 1.00 0.00 C ATOM 391 O ARG A 27 -8.925 5.992 0.700 1.00 0.00 O ATOM 392 CB ARG A 27 -7.080 3.921 -0.417 1.00 0.00 C ATOM 393 CG ARG A 27 -5.798 3.135 -0.590 1.00 0.00 C ATOM 394 CD ARG A 27 -4.907 3.743 -1.665 1.00 0.00 C ATOM 395 NE ARG A 27 -5.396 5.037 -2.145 1.00 0.00 N ATOM 396 CZ ARG A 27 -6.111 5.203 -3.264 1.00 0.00 C ATOM 397 NH1 ARG A 27 -6.549 4.148 -3.942 1.00 0.00 N ATOM 398 NH2 ARG A 27 -6.424 6.420 -3.687 1.00 0.00 N ATOM 0 H ARG A 27 -7.662 2.011 1.110 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.748 4.713 1.553 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.882 3.414 -0.953 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.960 4.902 -0.877 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.258 3.106 0.357 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.035 2.104 -0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -3.899 3.866 -1.268 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.837 3.052 -2.505 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.178 5.865 -1.591 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.341 3.206 -3.610 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -7.094 4.280 -4.794 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.120 7.238 -3.159 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.969 6.539 -4.541 1.00 0.00 H new ATOM 412 N LYS A 28 -9.824 4.201 1.716 1.00 0.00 N ATOM 413 CA LYS A 28 -11.129 4.831 1.892 1.00 0.00 C ATOM 414 C LYS A 28 -11.011 6.093 2.748 1.00 0.00 C ATOM 415 O LYS A 28 -11.688 7.088 2.499 1.00 0.00 O ATOM 416 CB LYS A 28 -12.126 3.853 2.524 1.00 0.00 C ATOM 417 CG LYS A 28 -11.665 3.270 3.850 1.00 0.00 C ATOM 418 CD LYS A 28 -12.809 2.600 4.592 1.00 0.00 C ATOM 419 CE LYS A 28 -13.053 3.248 5.943 1.00 0.00 C ATOM 420 NZ LYS A 28 -13.541 2.268 6.949 1.00 0.00 N ATOM 0 H LYS A 28 -9.758 3.253 2.086 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.500 5.114 0.907 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -13.076 4.366 2.675 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -12.312 3.037 1.825 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.871 2.545 3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.242 4.061 4.469 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -13.717 2.657 3.991 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.584 1.542 4.730 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.129 3.704 6.299 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.783 4.050 5.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.695 2.751 7.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.436 1.851 6.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.834 1.516 7.072 1.00 0.00 H new ATOM 434 N ARG A 29 -10.111 6.063 3.728 1.00 0.00 N ATOM 435 CA ARG A 29 -9.901 7.208 4.603 1.00 0.00 C ATOM 436 C ARG A 29 -9.033 8.263 3.930 1.00 0.00 C ATOM 437 O ARG A 29 -8.928 9.388 4.410 1.00 0.00 O ATOM 438 CB ARG A 29 -9.256 6.776 5.922 1.00 0.00 C ATOM 439 CG ARG A 29 -8.178 5.711 5.777 1.00 0.00 C ATOM 440 CD ARG A 29 -6.967 5.980 6.669 1.00 0.00 C ATOM 441 NE ARG A 29 -7.163 7.127 7.560 1.00 0.00 N ATOM 442 CZ ARG A 29 -6.302 8.137 7.678 1.00 0.00 C ATOM 443 NH1 ARG A 29 -5.099 8.063 7.124 1.00 0.00 N ATOM 444 NH2 ARG A 29 -6.632 9.200 8.399 1.00 0.00 N ATOM 0 H ARG A 29 -9.518 5.259 3.934 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.879 7.642 4.812 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.821 7.652 6.404 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.034 6.400 6.586 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.599 4.737 6.025 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.856 5.664 4.737 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.757 5.093 7.267 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.092 6.157 6.043 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.012 7.154 8.125 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.828 7.229 6.603 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.445 8.840 7.219 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.541 9.241 8.860 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.977 9.976 8.493 1.00 0.00 H new ATOM 458 N HIS A 30 -8.408 7.891 2.822 1.00 0.00 N ATOM 459 CA HIS A 30 -7.534 8.805 2.097 1.00 0.00 C ATOM 460 C HIS A 30 -8.338 9.682 1.159 1.00 0.00 C ATOM 461 O HIS A 30 -8.022 10.852 0.947 1.00 0.00 O ATOM 462 CB HIS A 30 -6.481 8.024 1.311 1.00 0.00 C ATOM 463 CG HIS A 30 -5.426 7.405 2.175 1.00 0.00 C ATOM 464 ND1 HIS A 30 -4.942 7.983 3.324 1.00 0.00 N ATOM 465 CD2 HIS A 30 -4.765 6.227 2.039 1.00 0.00 C ATOM 466 CE1 HIS A 30 -4.021 7.158 3.841 1.00 0.00 C ATOM 467 NE2 HIS A 30 -3.873 6.075 3.098 1.00 0.00 N ATOM 0 H HIS A 30 -8.489 6.964 2.405 1.00 0.00 H new ATOM 0 HA HIS A 30 -7.030 9.443 2.823 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.975 7.240 0.737 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -6.005 8.692 0.593 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -5.232 8.880 3.714 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.908 5.519 1.236 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.470 7.353 4.749 1.00 0.00 H new ATOM 475 N MET A 31 -9.377 9.100 0.596 1.00 0.00 N ATOM 476 CA MET A 31 -10.246 9.812 -0.331 1.00 0.00 C ATOM 477 C MET A 31 -11.449 10.390 0.399 1.00 0.00 C ATOM 478 O MET A 31 -12.297 11.050 -0.209 1.00 0.00 O ATOM 479 CB MET A 31 -10.711 8.878 -1.451 1.00 0.00 C ATOM 480 CG MET A 31 -9.892 9.006 -2.724 1.00 0.00 C ATOM 481 SD MET A 31 -10.805 9.799 -4.065 1.00 0.00 S ATOM 482 CE MET A 31 -10.600 11.528 -3.637 1.00 0.00 C ATOM 0 H MET A 31 -9.645 8.130 0.763 1.00 0.00 H new ATOM 0 HA MET A 31 -9.678 10.632 -0.770 1.00 0.00 H new ATOM 0 HB2 MET A 31 -10.662 7.848 -1.098 1.00 0.00 H new ATOM 0 HB3 MET A 31 -11.756 9.088 -1.678 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.990 9.581 -2.514 1.00 0.00 H new ATOM 0 HG3 MET A 31 -9.571 8.015 -3.045 1.00 0.00 H new ATOM 0 HE1 MET A 31 -11.110 12.148 -4.374 1.00 0.00 H new ATOM 0 HE2 MET A 31 -11.026 11.712 -2.651 1.00 0.00 H new ATOM 0 HE3 MET A 31 -9.539 11.777 -3.625 1.00 0.00 H new ATOM 492 N LEU A 32 -11.518 10.119 1.703 1.00 0.00 N ATOM 493 CA LEU A 32 -12.625 10.567 2.546 1.00 0.00 C ATOM 494 C LEU A 32 -13.935 9.936 2.077 1.00 0.00 C ATOM 495 O LEU A 32 -14.909 10.626 1.766 1.00 0.00 O ATOM 496 CB LEU A 32 -12.731 12.099 2.550 1.00 0.00 C ATOM 497 CG LEU A 32 -11.503 12.833 3.095 1.00 0.00 C ATOM 498 CD1 LEU A 32 -11.672 14.337 2.947 1.00 0.00 C ATOM 499 CD2 LEU A 32 -11.260 12.464 4.550 1.00 0.00 C ATOM 0 H LEU A 32 -10.809 9.583 2.203 1.00 0.00 H new ATOM 0 HA LEU A 32 -12.429 10.244 3.568 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.915 12.438 1.530 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -13.600 12.386 3.143 1.00 0.00 H new ATOM 0 HG LEU A 32 -10.634 12.525 2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -10.790 14.843 3.340 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.795 14.587 1.893 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -12.553 14.661 3.502 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -10.383 12.996 4.919 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -12.130 12.741 5.146 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.093 11.390 4.630 1.00 0.00 H new ATOM 511 N VAL A 33 -13.929 8.617 1.989 1.00 0.00 N ATOM 512 CA VAL A 33 -15.086 7.865 1.535 1.00 0.00 C ATOM 513 C VAL A 33 -15.948 7.451 2.724 1.00 0.00 C ATOM 514 O VAL A 33 -17.190 7.523 2.621 1.00 0.00 O ATOM 515 CB VAL A 33 -14.651 6.612 0.741 1.00 0.00 C ATOM 516 CG1 VAL A 33 -15.852 5.847 0.214 1.00 0.00 C ATOM 517 CG2 VAL A 33 -13.726 7.002 -0.403 1.00 0.00 C ATOM 518 OXT VAL A 33 -15.378 7.059 3.764 1.00 0.00 O ATOM 0 H VAL A 33 -13.124 8.038 2.230 1.00 0.00 H new ATOM 0 HA VAL A 33 -15.670 8.508 0.876 1.00 0.00 H new ATOM 0 HB VAL A 33 -14.110 5.956 1.423 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -15.512 4.972 -0.340 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -16.475 5.528 1.049 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -16.432 6.491 -0.447 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -13.429 6.108 -0.952 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -14.246 7.684 -1.075 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -12.839 7.493 -0.003 1.00 0.00 H new TER 528 VAL A 33 HETATM 529 ZN ZN A 34 -2.327 4.857 3.224 1.00 0.00 ZN