USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 305 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 Single : A 1 CYS N :NH3+ -118:sc= 1.2 (180deg=0.117) USER MOD Single : A 9 LYS NZ :NH3+ 155:sc= -0.0293 (180deg=-0.263) USER MOD Single : A 12 GLN :FLIP amide:sc= -2! C(o=-4.5!,f=-2!) USER MOD Single : A 14 MET CE :methyl 143:sc= -1.31 (180deg=-3.32!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 171:sc= 0 (180deg=-0.0773) USER MOD Single : A 24 GLN : amide:sc= -3.3! C(o=-3.3!,f=-6.4!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -15.377 -0.926 -4.079 1.00 0.00 N ATOM 2 CA CYS A 1 -13.964 -0.454 -4.076 1.00 0.00 C ATOM 3 C CYS A 1 -13.388 -0.435 -2.664 1.00 0.00 C ATOM 4 O CYS A 1 -13.928 0.218 -1.771 1.00 0.00 O ATOM 5 CB CYS A 1 -13.887 0.952 -4.695 1.00 0.00 C ATOM 6 SG CYS A 1 -15.486 1.822 -4.866 1.00 0.00 S ATOM 0 H1 CYS A 1 -15.450 -1.801 -4.637 1.00 0.00 H new ATOM 0 H2 CYS A 1 -15.683 -1.112 -3.103 1.00 0.00 H new ATOM 0 H3 CYS A 1 -15.986 -0.195 -4.500 1.00 0.00 H new ATOM 0 HA CYS A 1 -13.371 -1.149 -4.670 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -13.223 1.564 -4.084 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -13.429 0.872 -5.681 1.00 0.00 H new ATOM 13 N TRP A 2 -12.285 -1.153 -2.471 1.00 0.00 N ATOM 14 CA TRP A 2 -11.631 -1.215 -1.167 1.00 0.00 C ATOM 15 C TRP A 2 -10.368 -2.073 -1.222 1.00 0.00 C ATOM 16 O TRP A 2 -10.064 -2.810 -0.283 1.00 0.00 O ATOM 17 CB TRP A 2 -12.591 -1.760 -0.104 1.00 0.00 C ATOM 18 CG TRP A 2 -13.561 -2.777 -0.628 1.00 0.00 C ATOM 19 CD1 TRP A 2 -13.282 -4.063 -0.994 1.00 0.00 C ATOM 20 CD2 TRP A 2 -14.965 -2.591 -0.845 1.00 0.00 C ATOM 21 NE1 TRP A 2 -14.429 -4.688 -1.423 1.00 0.00 N ATOM 22 CE2 TRP A 2 -15.474 -3.807 -1.342 1.00 0.00 C ATOM 23 CE3 TRP A 2 -15.842 -1.516 -0.666 1.00 0.00 C ATOM 24 CZ2 TRP A 2 -16.819 -3.975 -1.662 1.00 0.00 C ATOM 25 CZ3 TRP A 2 -17.176 -1.685 -0.985 1.00 0.00 C ATOM 26 CH2 TRP A 2 -17.654 -2.907 -1.476 1.00 0.00 C ATOM 0 H TRP A 2 -11.826 -1.699 -3.200 1.00 0.00 H new ATOM 0 HA TRP A 2 -11.344 -0.200 -0.894 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.009 -2.208 0.702 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.148 -0.929 0.329 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -12.305 -4.521 -0.953 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -14.491 -5.652 -1.749 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -15.483 -0.571 -0.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -17.190 -4.915 -2.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -17.862 -0.861 -0.854 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -18.703 -3.008 -1.713 1.00 0.00 H new ATOM 37 N LEU A 3 -9.631 -1.963 -2.324 1.00 0.00 N ATOM 38 CA LEU A 3 -8.390 -2.716 -2.502 1.00 0.00 C ATOM 39 C LEU A 3 -7.194 -1.921 -1.977 1.00 0.00 C ATOM 40 O LEU A 3 -6.050 -2.367 -2.065 1.00 0.00 O ATOM 41 CB LEU A 3 -8.172 -3.055 -3.980 1.00 0.00 C ATOM 42 CG LEU A 3 -9.445 -3.236 -4.810 1.00 0.00 C ATOM 43 CD1 LEU A 3 -9.108 -3.295 -6.291 1.00 0.00 C ATOM 44 CD2 LEU A 3 -10.190 -4.490 -4.376 1.00 0.00 C ATOM 0 H LEU A 3 -9.871 -1.359 -3.110 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.476 -3.642 -1.933 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.574 -2.263 -4.432 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.586 -3.972 -4.042 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.095 -2.378 -4.641 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.024 -3.424 -6.868 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.618 -2.368 -6.590 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.440 -4.135 -6.479 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.093 -4.603 -4.977 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.549 -5.361 -4.516 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.462 -4.406 -3.324 1.00 0.00 H new ATOM 56 N CYS A 4 -7.468 -0.729 -1.455 1.00 0.00 N ATOM 57 CA CYS A 4 -6.432 0.154 -0.935 1.00 0.00 C ATOM 58 C CYS A 4 -5.524 -0.563 0.072 1.00 0.00 C ATOM 59 O CYS A 4 -4.429 -0.993 -0.288 1.00 0.00 O ATOM 60 CB CYS A 4 -7.116 1.409 -0.368 1.00 0.00 C ATOM 61 SG CYS A 4 -6.600 1.987 1.289 1.00 0.00 S ATOM 0 H CYS A 4 -8.412 -0.350 -1.381 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.758 0.462 -1.734 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.955 2.225 -1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.189 1.221 -0.338 1.00 0.00 H new ATOM 66 N ARG A 5 -5.960 -0.701 1.321 1.00 0.00 N ATOM 67 CA ARG A 5 -5.150 -1.379 2.330 1.00 0.00 C ATOM 68 C ARG A 5 -4.645 -2.723 1.808 1.00 0.00 C ATOM 69 O ARG A 5 -3.529 -3.139 2.107 1.00 0.00 O ATOM 70 CB ARG A 5 -5.957 -1.586 3.613 1.00 0.00 C ATOM 71 CG ARG A 5 -7.328 -2.201 3.381 1.00 0.00 C ATOM 72 CD ARG A 5 -7.282 -3.718 3.460 1.00 0.00 C ATOM 73 NE ARG A 5 -8.320 -4.338 2.641 1.00 0.00 N ATOM 74 CZ ARG A 5 -8.370 -5.638 2.359 1.00 0.00 C ATOM 75 NH1 ARG A 5 -7.448 -6.465 2.836 1.00 0.00 N ATOM 76 NH2 ARG A 5 -9.347 -6.111 1.600 1.00 0.00 N ATOM 0 H ARG A 5 -6.860 -0.357 1.657 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.289 -0.748 2.552 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -5.391 -2.227 4.288 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.080 -0.625 4.113 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.029 -1.819 4.123 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -7.702 -1.898 2.403 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -6.303 -4.069 3.133 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -7.402 -4.031 4.497 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.052 -3.738 2.261 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -6.695 -6.106 3.423 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.492 -7.460 2.616 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.059 -5.480 1.233 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.387 -7.107 1.383 1.00 0.00 H new ATOM 90 N ALA A 6 -5.480 -3.396 1.026 1.00 0.00 N ATOM 91 CA ALA A 6 -5.129 -4.697 0.463 1.00 0.00 C ATOM 92 C ALA A 6 -3.911 -4.621 -0.458 1.00 0.00 C ATOM 93 O ALA A 6 -3.001 -5.446 -0.365 1.00 0.00 O ATOM 94 CB ALA A 6 -6.320 -5.273 -0.288 1.00 0.00 C ATOM 0 H ALA A 6 -6.408 -3.062 0.766 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.865 -5.353 1.292 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.052 -6.243 -0.706 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.159 -5.392 0.397 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -6.603 -4.597 -1.094 1.00 0.00 H new ATOM 100 N LEU A 7 -3.902 -3.643 -1.356 1.00 0.00 N ATOM 101 CA LEU A 7 -2.799 -3.489 -2.297 1.00 0.00 C ATOM 102 C LEU A 7 -1.560 -2.928 -1.614 1.00 0.00 C ATOM 103 O LEU A 7 -0.435 -3.110 -2.093 1.00 0.00 O ATOM 104 CB LEU A 7 -3.218 -2.592 -3.470 1.00 0.00 C ATOM 105 CG LEU A 7 -3.182 -1.083 -3.203 1.00 0.00 C ATOM 106 CD1 LEU A 7 -1.880 -0.478 -3.706 1.00 0.00 C ATOM 107 CD2 LEU A 7 -4.374 -0.398 -3.859 1.00 0.00 C ATOM 0 H LEU A 7 -4.642 -2.948 -1.452 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.548 -4.477 -2.682 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.567 -2.807 -4.318 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.230 -2.865 -3.768 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.239 -0.925 -2.126 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.876 0.594 -3.506 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.039 -0.946 -3.194 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.791 -0.647 -4.779 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.333 0.673 -3.660 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.344 -0.568 -4.935 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.298 -0.808 -3.452 1.00 0.00 H new ATOM 119 N ILE A 8 -1.751 -2.250 -0.491 1.00 0.00 N ATOM 120 CA ILE A 8 -0.622 -1.688 0.213 1.00 0.00 C ATOM 121 C ILE A 8 0.179 -2.792 0.876 1.00 0.00 C ATOM 122 O ILE A 8 1.401 -2.697 0.998 1.00 0.00 O ATOM 123 CB ILE A 8 -1.025 -0.594 1.234 1.00 0.00 C ATOM 124 CG1 ILE A 8 -1.461 -1.209 2.567 1.00 0.00 C ATOM 125 CG2 ILE A 8 -2.130 0.289 0.665 1.00 0.00 C ATOM 126 CD1 ILE A 8 -0.428 -1.062 3.663 1.00 0.00 C ATOM 0 H ILE A 8 -2.660 -2.081 -0.060 1.00 0.00 H new ATOM 0 HA ILE A 8 0.003 -1.188 -0.527 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.148 0.025 1.423 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.391 -0.739 2.889 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.674 -2.268 2.418 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.400 1.051 1.396 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.778 0.770 -0.247 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.004 -0.322 0.439 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -0.802 -1.519 4.579 1.00 0.00 H new ATOM 0 HD12 ILE A 8 0.495 -1.556 3.361 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -0.233 -0.004 3.839 1.00 0.00 H new ATOM 138 N LYS A 9 -0.503 -3.867 1.249 1.00 0.00 N ATOM 139 CA LYS A 9 0.188 -5.005 1.834 1.00 0.00 C ATOM 140 C LYS A 9 0.860 -5.768 0.726 1.00 0.00 C ATOM 141 O LYS A 9 1.929 -6.348 0.899 1.00 0.00 O ATOM 142 CB LYS A 9 -0.706 -5.950 2.632 1.00 0.00 C ATOM 143 CG LYS A 9 -2.186 -5.665 2.532 1.00 0.00 C ATOM 144 CD LYS A 9 -2.713 -5.017 3.804 1.00 0.00 C ATOM 145 CE LYS A 9 -1.900 -3.796 4.213 1.00 0.00 C ATOM 146 NZ LYS A 9 -1.443 -3.880 5.628 1.00 0.00 N ATOM 0 H LYS A 9 -1.513 -3.974 1.159 1.00 0.00 H new ATOM 0 HA LYS A 9 0.904 -4.604 2.552 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.524 -6.970 2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.413 -5.905 3.681 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.375 -5.009 1.682 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.725 -6.594 2.344 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.753 -4.725 3.656 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.699 -5.747 4.613 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.035 -3.700 3.557 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.502 -2.898 4.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.588 -3.301 5.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.193 -3.528 6.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.228 -4.870 5.865 1.00 0.00 H new ATOM 160 N ARG A 10 0.259 -5.710 -0.446 1.00 0.00 N ATOM 161 CA ARG A 10 0.855 -6.336 -1.589 1.00 0.00 C ATOM 162 C ARG A 10 2.208 -5.679 -1.789 1.00 0.00 C ATOM 163 O ARG A 10 3.160 -6.276 -2.303 1.00 0.00 O ATOM 164 CB ARG A 10 -0.018 -6.140 -2.822 1.00 0.00 C ATOM 165 CG ARG A 10 -1.121 -7.170 -2.975 1.00 0.00 C ATOM 166 CD ARG A 10 -1.597 -7.732 -1.641 1.00 0.00 C ATOM 167 NE ARG A 10 -0.798 -8.878 -1.217 1.00 0.00 N ATOM 168 CZ ARG A 10 -0.763 -10.039 -1.868 1.00 0.00 C ATOM 169 NH1 ARG A 10 -1.480 -10.209 -2.973 1.00 0.00 N ATOM 170 NH2 ARG A 10 -0.009 -11.032 -1.416 1.00 0.00 N ATOM 0 H ARG A 10 -0.629 -5.241 -0.622 1.00 0.00 H new ATOM 0 HA ARG A 10 0.960 -7.410 -1.435 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.467 -5.147 -2.781 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.615 -6.168 -3.709 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.965 -6.716 -3.494 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.763 -7.987 -3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.547 -6.953 -0.880 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.642 -8.029 -1.724 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.234 -8.784 -0.373 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.061 -9.448 -3.326 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.450 -11.100 -3.468 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.545 -10.907 -0.569 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.017 -11.921 -1.916 1.00 0.00 H new ATOM 184 N ILE A 11 2.290 -4.445 -1.292 1.00 0.00 N ATOM 185 CA ILE A 11 3.525 -3.698 -1.342 1.00 0.00 C ATOM 186 C ILE A 11 4.394 -4.186 -0.209 1.00 0.00 C ATOM 187 O ILE A 11 5.606 -4.320 -0.339 1.00 0.00 O ATOM 188 CB ILE A 11 3.292 -2.173 -1.212 1.00 0.00 C ATOM 189 CG1 ILE A 11 3.622 -1.471 -2.531 1.00 0.00 C ATOM 190 CG2 ILE A 11 4.125 -1.588 -0.075 1.00 0.00 C ATOM 191 CD1 ILE A 11 2.826 -1.990 -3.708 1.00 0.00 C ATOM 0 H ILE A 11 1.513 -3.951 -0.853 1.00 0.00 H new ATOM 0 HA ILE A 11 4.003 -3.859 -2.308 1.00 0.00 H new ATOM 0 HB ILE A 11 2.240 -2.008 -0.980 1.00 0.00 H new ATOM 0 HG12 ILE A 11 3.437 -0.402 -2.421 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.685 -1.590 -2.741 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.943 -0.516 -0.005 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.845 -2.066 0.864 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.183 -1.764 -0.271 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.112 -1.447 -4.609 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.029 -3.052 -3.845 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.762 -1.846 -3.520 1.00 0.00 H new ATOM 203 N GLN A 12 3.730 -4.474 0.902 1.00 0.00 N ATOM 204 CA GLN A 12 4.380 -4.981 2.090 1.00 0.00 C ATOM 205 C GLN A 12 5.322 -6.092 1.749 1.00 0.00 C ATOM 206 O GLN A 12 6.521 -6.021 2.010 1.00 0.00 O ATOM 207 CB GLN A 12 3.334 -5.551 3.027 1.00 0.00 C ATOM 208 CG GLN A 12 3.051 -4.762 4.270 1.00 0.00 C ATOM 209 CD GLN A 12 3.782 -3.427 4.378 1.00 0.00 C ATOM 210 OE1 GLN A 12 3.724 -2.620 3.322 1.00 0.00 O flip ATOM 211 NE2 GLN A 12 4.392 -3.128 5.403 1.00 0.00 N flip ATOM 0 H GLN A 12 2.721 -4.360 0.999 1.00 0.00 H new ATOM 0 HA GLN A 12 4.926 -4.158 2.552 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.402 -5.661 2.472 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.649 -6.552 3.322 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.979 -4.575 4.325 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.313 -5.372 5.135 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.413 -3.775 6.191 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.877 -2.233 5.465 1.00 0.00 H new ATOM 220 N ALA A 13 4.759 -7.145 1.192 1.00 0.00 N ATOM 221 CA ALA A 13 5.560 -8.277 0.861 1.00 0.00 C ATOM 222 C ALA A 13 6.590 -7.898 -0.192 1.00 0.00 C ATOM 223 O ALA A 13 7.699 -8.431 -0.220 1.00 0.00 O ATOM 224 CB ALA A 13 4.701 -9.446 0.403 1.00 0.00 C ATOM 0 H ALA A 13 3.768 -7.229 0.967 1.00 0.00 H new ATOM 0 HA ALA A 13 6.089 -8.601 1.757 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.341 -10.294 0.158 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.015 -9.728 1.202 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.131 -9.155 -0.479 1.00 0.00 H new ATOM 230 N MET A 14 6.210 -6.957 -1.054 1.00 0.00 N ATOM 231 CA MET A 14 7.095 -6.482 -2.108 1.00 0.00 C ATOM 232 C MET A 14 8.279 -5.709 -1.528 1.00 0.00 C ATOM 233 O MET A 14 9.417 -5.887 -1.963 1.00 0.00 O ATOM 234 CB MET A 14 6.326 -5.593 -3.085 1.00 0.00 C ATOM 235 CG MET A 14 5.687 -6.359 -4.231 1.00 0.00 C ATOM 236 SD MET A 14 6.840 -6.681 -5.580 1.00 0.00 S ATOM 237 CE MET A 14 7.632 -8.178 -4.997 1.00 0.00 C ATOM 0 H MET A 14 5.293 -6.510 -1.041 1.00 0.00 H new ATOM 0 HA MET A 14 7.480 -7.353 -2.639 1.00 0.00 H new ATOM 0 HB2 MET A 14 5.549 -5.056 -2.540 1.00 0.00 H new ATOM 0 HB3 MET A 14 7.005 -4.844 -3.493 1.00 0.00 H new ATOM 0 HG2 MET A 14 5.298 -7.306 -3.857 1.00 0.00 H new ATOM 0 HG3 MET A 14 4.837 -5.793 -4.612 1.00 0.00 H new ATOM 0 HE1 MET A 14 7.827 -8.839 -5.841 1.00 0.00 H new ATOM 0 HE2 MET A 14 8.573 -7.925 -4.509 1.00 0.00 H new ATOM 0 HE3 MET A 14 6.978 -8.682 -4.285 1.00 0.00 H new ATOM 247 N ILE A 15 8.011 -4.846 -0.547 1.00 0.00 N ATOM 248 CA ILE A 15 9.068 -4.053 0.073 1.00 0.00 C ATOM 249 C ILE A 15 10.026 -4.945 0.867 1.00 0.00 C ATOM 250 O ILE A 15 9.628 -5.583 1.841 1.00 0.00 O ATOM 251 CB ILE A 15 8.494 -2.947 0.994 1.00 0.00 C ATOM 252 CG1 ILE A 15 9.626 -2.193 1.711 1.00 0.00 C ATOM 253 CG2 ILE A 15 7.506 -3.527 1.998 1.00 0.00 C ATOM 254 CD1 ILE A 15 10.140 -2.883 2.962 1.00 0.00 C ATOM 0 H ILE A 15 7.078 -4.681 -0.169 1.00 0.00 H new ATOM 0 HA ILE A 15 9.618 -3.570 -0.734 1.00 0.00 H new ATOM 0 HB ILE A 15 7.955 -2.236 0.369 1.00 0.00 H new ATOM 0 HG12 ILE A 15 10.455 -2.060 1.016 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.272 -1.198 1.979 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.119 -2.728 2.631 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.681 -3.999 1.465 1.00 0.00 H new ATOM 0 HG23 ILE A 15 8.010 -4.269 2.617 1.00 0.00 H new ATOM 0 HD11 ILE A 15 10.936 -2.285 3.406 1.00 0.00 H new ATOM 0 HD12 ILE A 15 9.326 -2.992 3.678 1.00 0.00 H new ATOM 0 HD13 ILE A 15 10.528 -3.868 2.701 1.00 0.00 H new ATOM 266 N PRO A 16 11.305 -5.008 0.453 1.00 0.00 N ATOM 267 CA PRO A 16 12.309 -5.830 1.126 1.00 0.00 C ATOM 268 C PRO A 16 12.889 -5.154 2.366 1.00 0.00 C ATOM 269 O PRO A 16 12.935 -5.751 3.442 1.00 0.00 O ATOM 270 CB PRO A 16 13.384 -6.005 0.056 1.00 0.00 C ATOM 271 CG PRO A 16 13.298 -4.775 -0.784 1.00 0.00 C ATOM 272 CD PRO A 16 11.869 -4.293 -0.710 1.00 0.00 C ATOM 0 HA PRO A 16 11.891 -6.767 1.493 1.00 0.00 H new ATOM 0 HB2 PRO A 16 14.373 -6.109 0.503 1.00 0.00 H new ATOM 0 HB3 PRO A 16 13.207 -6.902 -0.538 1.00 0.00 H new ATOM 0 HG2 PRO A 16 13.983 -4.010 -0.419 1.00 0.00 H new ATOM 0 HG3 PRO A 16 13.580 -4.991 -1.815 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.820 -3.212 -0.575 1.00 0.00 H new ATOM 0 HD3 PRO A 16 11.322 -4.526 -1.624 1.00 0.00 H new ATOM 280 N LYS A 17 13.336 -3.911 2.212 1.00 0.00 N ATOM 281 CA LYS A 17 13.918 -3.169 3.327 1.00 0.00 C ATOM 282 C LYS A 17 13.738 -1.660 3.158 1.00 0.00 C ATOM 283 O LYS A 17 14.448 -0.872 3.783 1.00 0.00 O ATOM 284 CB LYS A 17 15.405 -3.503 3.459 1.00 0.00 C ATOM 285 CG LYS A 17 15.879 -3.613 4.898 1.00 0.00 C ATOM 286 CD LYS A 17 17.328 -4.068 4.974 1.00 0.00 C ATOM 287 CE LYS A 17 17.901 -3.882 6.371 1.00 0.00 C ATOM 288 NZ LYS A 17 17.956 -5.166 7.124 1.00 0.00 N ATOM 0 H LYS A 17 13.307 -3.398 1.331 1.00 0.00 H new ATOM 0 HA LYS A 17 13.393 -3.469 4.234 1.00 0.00 H new ATOM 0 HB2 LYS A 17 15.604 -4.444 2.947 1.00 0.00 H new ATOM 0 HB3 LYS A 17 15.988 -2.734 2.951 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.773 -2.647 5.392 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.246 -4.318 5.438 1.00 0.00 H new ATOM 0 HD2 LYS A 17 17.396 -5.118 4.689 1.00 0.00 H new ATOM 0 HD3 LYS A 17 17.925 -3.504 4.257 1.00 0.00 H new ATOM 0 HE2 LYS A 17 18.903 -3.460 6.299 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.292 -3.164 6.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.352 -4.997 8.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.996 -5.556 7.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 18.558 -5.843 6.613 1.00 0.00 H new ATOM 302 N GLY A 18 12.789 -1.260 2.317 1.00 0.00 N ATOM 303 CA GLY A 18 12.544 0.154 2.097 1.00 0.00 C ATOM 304 C GLY A 18 11.988 0.843 3.329 1.00 0.00 C ATOM 305 O GLY A 18 12.742 1.360 4.152 1.00 0.00 O ATOM 0 H GLY A 18 12.187 -1.888 1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.474 0.639 1.801 1.00 0.00 H new ATOM 0 HA3 GLY A 18 11.844 0.274 1.270 1.00 0.00 H new ATOM 309 N GLY A 19 10.664 0.845 3.458 1.00 0.00 N ATOM 310 CA GLY A 19 10.028 1.473 4.603 1.00 0.00 C ATOM 311 C GLY A 19 9.865 2.970 4.435 1.00 0.00 C ATOM 312 O GLY A 19 10.831 3.724 4.554 1.00 0.00 O ATOM 0 H GLY A 19 10.020 0.423 2.789 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.049 1.021 4.763 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.620 1.274 5.496 1.00 0.00 H new ATOM 316 N ARG A 20 8.637 3.404 4.166 1.00 0.00 N ATOM 317 CA ARG A 20 8.349 4.825 3.990 1.00 0.00 C ATOM 318 C ARG A 20 6.856 5.059 3.752 1.00 0.00 C ATOM 319 O ARG A 20 6.110 5.347 4.688 1.00 0.00 O ATOM 320 CB ARG A 20 9.170 5.400 2.829 1.00 0.00 C ATOM 321 CG ARG A 20 10.248 6.377 3.269 1.00 0.00 C ATOM 322 CD ARG A 20 10.979 6.973 2.077 1.00 0.00 C ATOM 323 NE ARG A 20 12.088 6.129 1.640 1.00 0.00 N ATOM 324 CZ ARG A 20 13.022 6.521 0.777 1.00 0.00 C ATOM 325 NH1 ARG A 20 12.988 7.742 0.260 1.00 0.00 N ATOM 326 NH2 ARG A 20 13.996 5.689 0.433 1.00 0.00 N ATOM 0 H ARG A 20 7.826 2.794 4.065 1.00 0.00 H new ATOM 0 HA ARG A 20 8.631 5.341 4.908 1.00 0.00 H new ATOM 0 HB2 ARG A 20 9.636 4.579 2.284 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.498 5.903 2.134 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.798 7.176 3.858 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.961 5.867 3.916 1.00 0.00 H new ATOM 0 HD2 ARG A 20 10.279 7.108 1.252 1.00 0.00 H new ATOM 0 HD3 ARG A 20 11.357 7.961 2.340 1.00 0.00 H new ATOM 0 HE ARG A 20 12.150 5.184 2.018 1.00 0.00 H new ATOM 0 HH11 ARG A 20 12.243 8.387 0.523 1.00 0.00 H new ATOM 0 HH12 ARG A 20 13.707 8.036 -0.401 1.00 0.00 H new ATOM 0 HH21 ARG A 20 14.028 4.750 0.830 1.00 0.00 H new ATOM 0 HH22 ARG A 20 14.713 5.988 -0.228 1.00 0.00 H new ATOM 340 N MET A 21 6.429 4.936 2.492 1.00 0.00 N ATOM 341 CA MET A 21 5.029 5.139 2.110 1.00 0.00 C ATOM 342 C MET A 21 4.935 5.408 0.610 1.00 0.00 C ATOM 343 O MET A 21 5.924 5.791 -0.018 1.00 0.00 O ATOM 344 CB MET A 21 4.413 6.311 2.893 1.00 0.00 C ATOM 345 CG MET A 21 3.302 7.044 2.154 1.00 0.00 C ATOM 346 SD MET A 21 2.574 8.372 3.133 1.00 0.00 S ATOM 347 CE MET A 21 3.868 9.608 3.041 1.00 0.00 C ATOM 0 H MET A 21 7.040 4.694 1.712 1.00 0.00 H new ATOM 0 HA MET A 21 4.471 4.234 2.351 1.00 0.00 H new ATOM 0 HB2 MET A 21 4.019 5.934 3.837 1.00 0.00 H new ATOM 0 HB3 MET A 21 5.201 7.023 3.138 1.00 0.00 H new ATOM 0 HG2 MET A 21 3.699 7.457 1.227 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.524 6.333 1.878 1.00 0.00 H new ATOM 0 HE1 MET A 21 3.505 10.546 3.461 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.736 9.269 3.607 1.00 0.00 H new ATOM 0 HE3 MET A 21 4.151 9.762 2.000 1.00 0.00 H new ATOM 357 N LEU A 22 3.749 5.216 0.036 1.00 0.00 N ATOM 358 CA LEU A 22 3.562 5.456 -1.392 1.00 0.00 C ATOM 359 C LEU A 22 2.130 5.168 -1.853 1.00 0.00 C ATOM 360 O LEU A 22 1.517 5.997 -2.526 1.00 0.00 O ATOM 361 CB LEU A 22 4.553 4.614 -2.204 1.00 0.00 C ATOM 362 CG LEU A 22 4.281 4.549 -3.709 1.00 0.00 C ATOM 363 CD1 LEU A 22 5.588 4.509 -4.487 1.00 0.00 C ATOM 364 CD2 LEU A 22 3.424 3.336 -4.042 1.00 0.00 C ATOM 0 H LEU A 22 2.914 4.900 0.530 1.00 0.00 H new ATOM 0 HA LEU A 22 3.751 6.516 -1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.555 5.014 -2.050 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.551 3.599 -1.808 1.00 0.00 H new ATOM 0 HG LEU A 22 3.736 5.447 -4.000 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.374 4.463 -5.555 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.168 5.407 -4.271 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.160 3.629 -4.193 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.240 3.304 -5.116 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.944 2.428 -3.736 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.474 3.406 -3.513 1.00 0.00 H new ATOM 376 N PRO A 23 1.577 3.985 -1.528 1.00 0.00 N ATOM 377 CA PRO A 23 0.236 3.597 -1.936 1.00 0.00 C ATOM 378 C PRO A 23 -0.826 3.995 -0.929 1.00 0.00 C ATOM 379 O PRO A 23 -1.753 4.719 -1.254 1.00 0.00 O ATOM 380 CB PRO A 23 0.331 2.064 -2.039 1.00 0.00 C ATOM 381 CG PRO A 23 1.687 1.697 -1.499 1.00 0.00 C ATOM 382 CD PRO A 23 2.190 2.908 -0.764 1.00 0.00 C ATOM 0 HA PRO A 23 -0.063 4.089 -2.861 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.461 1.584 -1.464 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.220 1.734 -3.072 1.00 0.00 H new ATOM 0 HG2 PRO A 23 1.620 0.837 -0.832 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.366 1.422 -2.306 1.00 0.00 H new ATOM 0 HD2 PRO A 23 1.876 2.915 0.280 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.278 2.969 -0.769 1.00 0.00 H new ATOM 390 N GLN A 24 -0.677 3.489 0.286 1.00 0.00 N ATOM 391 CA GLN A 24 -1.615 3.746 1.388 1.00 0.00 C ATOM 392 C GLN A 24 -2.274 5.120 1.308 1.00 0.00 C ATOM 393 O GLN A 24 -3.422 5.289 1.717 1.00 0.00 O ATOM 394 CB GLN A 24 -0.917 3.599 2.748 1.00 0.00 C ATOM 395 CG GLN A 24 0.291 2.675 2.747 1.00 0.00 C ATOM 396 CD GLN A 24 0.808 2.401 4.145 1.00 0.00 C ATOM 397 OE1 GLN A 24 1.111 1.261 4.496 1.00 0.00 O ATOM 398 NE2 GLN A 24 0.909 3.451 4.953 1.00 0.00 N ATOM 0 H GLN A 24 0.101 2.883 0.545 1.00 0.00 H new ATOM 0 HA GLN A 24 -2.401 2.997 1.289 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.602 4.586 3.088 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.640 3.228 3.474 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.024 1.732 2.270 1.00 0.00 H new ATOM 0 HG3 GLN A 24 1.086 3.121 2.149 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.646 4.378 4.619 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.249 3.330 5.907 1.00 0.00 H new ATOM 407 N LEU A 25 -1.546 6.098 0.801 1.00 0.00 N ATOM 408 CA LEU A 25 -2.075 7.458 0.694 1.00 0.00 C ATOM 409 C LEU A 25 -3.054 7.602 -0.468 1.00 0.00 C ATOM 410 O LEU A 25 -4.073 8.288 -0.354 1.00 0.00 O ATOM 411 CB LEU A 25 -0.938 8.477 0.574 1.00 0.00 C ATOM 412 CG LEU A 25 0.229 8.056 -0.327 1.00 0.00 C ATOM 413 CD1 LEU A 25 -0.150 8.195 -1.790 1.00 0.00 C ATOM 414 CD2 LEU A 25 1.471 8.875 -0.017 1.00 0.00 C ATOM 0 H LEU A 25 -0.592 5.984 0.457 1.00 0.00 H new ATOM 0 HA LEU A 25 -2.628 7.661 1.611 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.349 9.412 0.194 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.549 8.682 1.572 1.00 0.00 H new ATOM 0 HG LEU A 25 0.453 7.008 -0.127 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.691 7.892 -2.414 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.009 7.560 -2.005 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.404 9.233 -2.003 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.287 8.560 -0.668 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.261 9.931 -0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.757 8.722 1.024 1.00 0.00 H new ATOM 426 N VAL A 26 -2.780 6.909 -1.560 1.00 0.00 N ATOM 427 CA VAL A 26 -3.678 6.920 -2.706 1.00 0.00 C ATOM 428 C VAL A 26 -4.708 5.848 -2.469 1.00 0.00 C ATOM 429 O VAL A 26 -5.854 5.931 -2.910 1.00 0.00 O ATOM 430 CB VAL A 26 -2.963 6.618 -4.032 1.00 0.00 C ATOM 431 CG1 VAL A 26 -3.924 6.761 -5.203 1.00 0.00 C ATOM 432 CG2 VAL A 26 -1.749 7.512 -4.221 1.00 0.00 C ATOM 0 H VAL A 26 -1.947 6.333 -1.679 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.111 7.916 -2.795 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.613 5.586 -3.996 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.399 6.543 -6.133 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.752 6.063 -5.081 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -4.310 7.780 -5.234 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.265 7.273 -5.168 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.063 8.556 -4.227 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.046 7.349 -3.404 1.00 0.00 H new ATOM 442 N CYS A 27 -4.270 4.845 -1.724 1.00 0.00 N ATOM 443 CA CYS A 27 -5.106 3.748 -1.354 1.00 0.00 C ATOM 444 C CYS A 27 -6.218 4.272 -0.489 1.00 0.00 C ATOM 445 O CYS A 27 -7.400 4.060 -0.763 1.00 0.00 O ATOM 446 CB CYS A 27 -4.263 2.680 -0.633 1.00 0.00 C ATOM 447 SG CYS A 27 -4.616 2.399 1.144 1.00 0.00 S ATOM 0 H CYS A 27 -3.317 4.783 -1.365 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.546 3.275 -2.232 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.394 1.734 -1.158 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -3.213 2.955 -0.730 1.00 0.00 H new ATOM 452 N ARG A 28 -5.836 4.976 0.552 1.00 0.00 N ATOM 453 CA ARG A 28 -6.815 5.532 1.443 1.00 0.00 C ATOM 454 C ARG A 28 -7.688 6.520 0.683 1.00 0.00 C ATOM 455 O ARG A 28 -8.892 6.651 0.949 1.00 0.00 O ATOM 456 CB ARG A 28 -6.143 6.165 2.653 1.00 0.00 C ATOM 457 CG ARG A 28 -5.443 5.143 3.541 1.00 0.00 C ATOM 458 CD ARG A 28 -4.272 5.771 4.282 1.00 0.00 C ATOM 459 NE ARG A 28 -3.267 4.789 4.675 1.00 0.00 N ATOM 460 CZ ARG A 28 -3.457 3.863 5.611 1.00 0.00 C ATOM 461 NH1 ARG A 28 -4.622 3.777 6.241 1.00 0.00 N ATOM 462 NH2 ARG A 28 -2.480 3.020 5.918 1.00 0.00 N ATOM 0 H ARG A 28 -4.866 5.173 0.797 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.458 4.739 1.823 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.416 6.904 2.314 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.890 6.699 3.240 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.154 4.733 4.259 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.088 4.311 2.933 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.808 6.527 3.648 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.641 6.283 5.170 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.363 4.814 4.203 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.377 4.423 6.008 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.763 3.065 6.958 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.583 3.082 5.436 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.626 2.310 6.636 1.00 0.00 H new ATOM 476 N LEU A 29 -7.092 7.168 -0.319 1.00 0.00 N ATOM 477 CA LEU A 29 -7.848 8.085 -1.157 1.00 0.00 C ATOM 478 C LEU A 29 -8.988 7.307 -1.808 1.00 0.00 C ATOM 479 O LEU A 29 -10.061 7.845 -2.080 1.00 0.00 O ATOM 480 CB LEU A 29 -6.949 8.718 -2.222 1.00 0.00 C ATOM 481 CG LEU A 29 -6.204 9.976 -1.776 1.00 0.00 C ATOM 482 CD1 LEU A 29 -5.136 10.354 -2.793 1.00 0.00 C ATOM 483 CD2 LEU A 29 -7.180 11.125 -1.565 1.00 0.00 C ATOM 0 H LEU A 29 -6.106 7.075 -0.563 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.249 8.895 -0.548 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.218 7.977 -2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.559 8.965 -3.091 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.710 9.768 -0.827 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.616 11.252 -2.458 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.422 9.537 -2.891 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.604 10.545 -3.759 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.633 12.013 -1.248 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.702 11.335 -2.498 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.904 10.851 -0.798 1.00 0.00 H new ATOM 495 N VAL A 30 -8.734 6.016 -2.013 1.00 0.00 N ATOM 496 CA VAL A 30 -9.713 5.106 -2.586 1.00 0.00 C ATOM 497 C VAL A 30 -10.539 4.462 -1.478 1.00 0.00 C ATOM 498 O VAL A 30 -11.692 4.086 -1.690 1.00 0.00 O ATOM 499 CB VAL A 30 -9.034 4.005 -3.433 1.00 0.00 C ATOM 500 CG1 VAL A 30 -10.024 2.911 -3.808 1.00 0.00 C ATOM 501 CG2 VAL A 30 -8.406 4.610 -4.679 1.00 0.00 C ATOM 0 H VAL A 30 -7.843 5.575 -1.785 1.00 0.00 H new ATOM 0 HA VAL A 30 -10.364 5.686 -3.240 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.247 3.550 -2.831 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -9.518 2.151 -4.403 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -10.424 2.456 -2.902 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -10.840 3.342 -4.388 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.932 3.823 -5.266 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -9.178 5.094 -5.277 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.658 5.347 -4.388 1.00 0.00 H new ATOM 511 N LEU A 31 -9.943 4.349 -0.289 1.00 0.00 N ATOM 512 CA LEU A 31 -10.629 3.764 0.861 1.00 0.00 C ATOM 513 C LEU A 31 -12.018 4.360 0.980 1.00 0.00 C ATOM 514 O LEU A 31 -12.980 3.676 1.328 1.00 0.00 O ATOM 515 CB LEU A 31 -9.835 3.995 2.155 1.00 0.00 C ATOM 516 CG LEU A 31 -10.678 4.212 3.418 1.00 0.00 C ATOM 517 CD1 LEU A 31 -9.937 3.721 4.654 1.00 0.00 C ATOM 518 CD2 LEU A 31 -11.043 5.683 3.562 1.00 0.00 C ATOM 0 H LEU A 31 -8.989 4.655 -0.099 1.00 0.00 H new ATOM 0 HA LEU A 31 -10.709 2.688 0.708 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.182 3.137 2.318 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.191 4.863 2.015 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.596 3.633 3.322 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.554 3.885 5.537 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.725 2.657 4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.001 4.269 4.759 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -11.641 5.823 4.462 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.133 6.278 3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -11.617 6.002 2.692 1.00 0.00 H new ATOM 530 N ARG A 32 -12.111 5.640 0.655 1.00 0.00 N ATOM 531 CA ARG A 32 -13.389 6.334 0.691 1.00 0.00 C ATOM 532 C ARG A 32 -14.360 5.617 -0.226 1.00 0.00 C ATOM 533 O ARG A 32 -15.361 5.054 0.217 1.00 0.00 O ATOM 534 CB ARG A 32 -13.223 7.791 0.254 1.00 0.00 C ATOM 535 CG ARG A 32 -14.484 8.624 0.421 1.00 0.00 C ATOM 536 CD ARG A 32 -15.402 8.498 -0.785 1.00 0.00 C ATOM 537 NE ARG A 32 -16.768 8.160 -0.398 1.00 0.00 N ATOM 538 CZ ARG A 32 -17.652 9.048 0.053 1.00 0.00 C ATOM 539 NH1 ARG A 32 -17.313 10.324 0.186 1.00 0.00 N ATOM 540 NH2 ARG A 32 -18.877 8.658 0.376 1.00 0.00 N ATOM 0 H ARG A 32 -11.321 6.217 0.365 1.00 0.00 H new ATOM 0 HA ARG A 32 -13.775 6.332 1.710 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.418 8.245 0.832 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.917 7.815 -0.792 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -15.015 8.305 1.318 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -14.213 9.670 0.565 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -15.404 9.437 -1.339 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -15.015 7.732 -1.457 1.00 0.00 H new ATOM 0 HE ARG A 32 -17.063 7.187 -0.478 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -16.371 10.629 -0.058 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.995 10.999 0.532 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -19.142 7.678 0.279 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -19.554 9.338 0.721 1.00 0.00 H new ATOM 554 N CYS A 33 -14.016 5.617 -1.505 1.00 0.00 N ATOM 555 CA CYS A 33 -14.805 4.948 -2.537 1.00 0.00 C ATOM 556 C CYS A 33 -16.295 5.296 -2.431 1.00 0.00 C ATOM 557 O CYS A 33 -16.769 5.767 -1.400 1.00 0.00 O ATOM 558 CB CYS A 33 -14.570 3.428 -2.444 1.00 0.00 C ATOM 559 SG CYS A 33 -15.965 2.370 -2.969 1.00 0.00 S ATOM 0 H CYS A 33 -13.180 6.081 -1.861 1.00 0.00 H new ATOM 0 HA CYS A 33 -14.478 5.301 -3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -13.700 3.177 -3.051 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -14.320 3.181 -1.412 1.00 0.00 H new ATOM 564 N SER A 34 -17.031 5.063 -3.513 1.00 0.00 N ATOM 565 CA SER A 34 -18.459 5.350 -3.537 1.00 0.00 C ATOM 566 C SER A 34 -18.722 6.829 -3.273 1.00 0.00 C ATOM 567 O SER A 34 -17.828 7.651 -3.569 1.00 0.00 O ATOM 568 CB SER A 34 -19.186 4.496 -2.496 1.00 0.00 C ATOM 569 OG SER A 34 -20.475 4.121 -2.951 1.00 0.00 O ATOM 570 OXT SER A 34 -19.818 7.154 -2.769 1.00 0.00 O ATOM 0 H SER A 34 -16.662 4.677 -4.382 1.00 0.00 H new ATOM 0 HA SER A 34 -18.838 5.105 -4.529 1.00 0.00 H new ATOM 0 HB2 SER A 34 -18.599 3.603 -2.280 1.00 0.00 H new ATOM 0 HB3 SER A 34 -19.274 5.052 -1.563 1.00 0.00 H new ATOM 0 HG SER A 34 -20.917 3.575 -2.268 1.00 0.00 H new TER 576 SER A 34