USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 267 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 Set 1.1: A 11 CYS SG : rot -129:sc= 0.65 USER MOD Set 1.2: A 14 CYS SG : rot 165:sc= 0.568 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.46 K(o=0.14,f=-1.7!) USER MOD Set 1.4: A 32 CYS SG : rot 119:sc= 0.382 USER MOD Single : A 2 SER OG : rot 34:sc= 0.00205 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 41:sc= 1.19 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0594 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N SER A 2 -7.366 13.507 0.040 1.00 1.00 N ATOM 11 CA SER A 2 -6.229 14.418 0.118 1.00 1.00 C ATOM 12 C SER A 2 -5.138 13.859 1.029 1.00 1.00 C ATOM 13 O SER A 2 -4.144 13.309 0.555 1.00 1.00 O ATOM 14 CB SER A 2 -6.679 15.793 0.619 1.00 1.00 C ATOM 15 OG SER A 2 -7.492 16.445 -0.341 1.00 1.00 O ATOM 0 HA SER A 2 -5.815 14.524 -0.885 1.00 1.00 H new ATOM 0 HB2 SER A 2 -7.232 15.681 1.552 1.00 1.00 H new ATOM 0 HB3 SER A 2 -5.806 16.407 0.838 1.00 1.00 H new ATOM 0 HG SER A 2 -8.031 15.780 -0.818 1.00 1.00 H new ATOM 21 N LEU A 3 -5.330 14.004 2.337 1.00 1.00 N ATOM 22 CA LEU A 3 -4.362 13.512 3.309 1.00 1.00 C ATOM 23 C LEU A 3 -5.065 12.862 4.497 1.00 1.00 C ATOM 24 O LEU A 3 -6.291 12.906 4.606 1.00 1.00 O ATOM 25 CB LEU A 3 -3.469 14.656 3.795 1.00 1.00 C ATOM 26 CG LEU A 3 -4.218 15.897 4.289 1.00 1.00 C ATOM 27 CD1 LEU A 3 -3.592 16.427 5.569 1.00 1.00 C ATOM 28 CD2 LEU A 3 -4.230 16.974 3.215 1.00 1.00 C ATOM 0 H LEU A 3 -6.146 14.458 2.747 1.00 1.00 H new ATOM 0 HA LEU A 3 -3.744 12.760 2.819 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -2.837 14.286 4.603 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -2.806 14.950 2.981 1.00 1.00 H new ATOM 0 HG LEU A 3 -5.248 15.613 4.504 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -4.139 17.309 5.903 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -3.636 15.658 6.341 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -2.552 16.694 5.382 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -4.766 17.849 3.583 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -3.206 17.254 2.969 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -4.727 16.593 2.323 1.00 1.00 H new ATOM 40 N LEU A 4 -4.280 12.262 5.386 1.00 1.00 N ATOM 41 CA LEU A 4 -4.826 11.604 6.567 1.00 1.00 C ATOM 42 C LEU A 4 -5.759 10.462 6.173 1.00 1.00 C ATOM 43 O LEU A 4 -6.730 10.172 6.871 1.00 1.00 O ATOM 44 CB LEU A 4 -5.572 12.616 7.441 1.00 1.00 C ATOM 45 CG LEU A 4 -5.072 12.718 8.883 1.00 1.00 C ATOM 46 CD1 LEU A 4 -5.154 11.366 9.574 1.00 1.00 C ATOM 47 CD2 LEU A 4 -3.646 13.250 8.915 1.00 1.00 C ATOM 0 H LEU A 4 -3.264 12.218 5.311 1.00 1.00 H new ATOM 0 HA LEU A 4 -3.996 11.187 7.137 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -5.498 13.599 6.976 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.629 12.350 7.457 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.712 13.417 9.421 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -4.794 11.459 10.599 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -6.189 11.024 9.582 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.538 10.645 9.037 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -3.306 13.316 9.948 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -2.993 12.575 8.361 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -3.617 14.240 8.459 1.00 1.00 H new ATOM 59 N LYS A 5 -5.456 9.817 5.051 1.00 1.00 N ATOM 60 CA LYS A 5 -6.267 8.706 4.565 1.00 1.00 C ATOM 61 C LYS A 5 -5.560 7.975 3.424 1.00 1.00 C ATOM 62 O LYS A 5 -5.163 8.592 2.436 1.00 1.00 O ATOM 63 CB LYS A 5 -7.631 9.213 4.093 1.00 1.00 C ATOM 64 CG LYS A 5 -8.685 9.234 5.190 1.00 1.00 C ATOM 65 CD LYS A 5 -9.978 8.565 4.743 1.00 1.00 C ATOM 66 CE LYS A 5 -10.362 7.420 5.668 1.00 1.00 C ATOM 67 NZ LYS A 5 -11.832 7.356 5.892 1.00 1.00 N ATOM 0 H LYS A 5 -4.655 10.044 4.461 1.00 1.00 H new ATOM 0 HA LYS A 5 -6.412 8.006 5.388 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -7.516 10.220 3.692 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -7.981 8.582 3.276 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -8.300 8.726 6.074 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -8.890 10.265 5.478 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -10.781 9.301 4.721 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -9.862 8.190 3.726 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -10.019 6.478 5.241 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -9.854 7.540 6.625 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -12.052 6.563 6.527 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -12.157 8.245 6.323 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -12.316 7.215 4.982 1.00 1.00 H new ATOM 81 N PRO A 6 -5.392 6.644 3.544 1.00 1.00 N ATOM 82 CA PRO A 6 -4.729 5.840 2.513 1.00 1.00 C ATOM 83 C PRO A 6 -5.609 5.635 1.285 1.00 1.00 C ATOM 84 O PRO A 6 -6.122 4.540 1.050 1.00 1.00 O ATOM 85 CB PRO A 6 -4.473 4.509 3.218 1.00 1.00 C ATOM 86 CG PRO A 6 -5.553 4.410 4.237 1.00 1.00 C ATOM 87 CD PRO A 6 -5.831 5.821 4.687 1.00 1.00 C ATOM 0 HA PRO A 6 -3.825 6.319 2.136 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -4.512 3.675 2.517 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -3.487 4.490 3.682 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -6.447 3.952 3.814 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -5.242 3.787 5.076 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -6.888 5.971 4.906 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -5.279 6.068 5.594 1.00 1.00 H new ATOM 95 N ALA A 7 -5.782 6.696 0.503 1.00 1.00 N ATOM 96 CA ALA A 7 -6.601 6.634 -0.700 1.00 1.00 C ATOM 97 C ALA A 7 -5.766 6.231 -1.912 1.00 1.00 C ATOM 98 O ALA A 7 -5.764 6.916 -2.935 1.00 1.00 O ATOM 99 CB ALA A 7 -7.280 7.973 -0.944 1.00 1.00 C ATOM 0 H ALA A 7 -5.365 7.609 0.682 1.00 1.00 H new ATOM 0 HA ALA A 7 -7.367 5.873 -0.551 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -7.889 7.913 -1.846 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -7.915 8.219 -0.093 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.523 8.748 -1.068 1.00 1.00 H new ATOM 105 N ARG A 8 -5.058 5.113 -1.792 1.00 1.00 N ATOM 106 CA ARG A 8 -4.220 4.619 -2.878 1.00 1.00 C ATOM 107 C ARG A 8 -4.066 3.104 -2.804 1.00 1.00 C ATOM 108 O ARG A 8 -3.636 2.562 -1.786 1.00 1.00 O ATOM 109 CB ARG A 8 -2.842 5.284 -2.831 1.00 1.00 C ATOM 110 CG ARG A 8 -1.998 5.025 -4.068 1.00 1.00 C ATOM 111 CD ARG A 8 -1.153 6.235 -4.429 1.00 1.00 C ATOM 112 NE ARG A 8 -1.866 7.160 -5.306 1.00 1.00 N ATOM 113 CZ ARG A 8 -2.013 6.976 -6.616 1.00 1.00 C ATOM 114 NH1 ARG A 8 -1.501 5.902 -7.204 1.00 1.00 N ATOM 115 NH2 ARG A 8 -2.674 7.869 -7.340 1.00 1.00 N ATOM 0 H ARG A 8 -5.048 4.532 -0.954 1.00 1.00 H new ATOM 0 HA ARG A 8 -4.707 4.871 -3.820 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -2.971 6.359 -2.708 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -2.305 4.925 -1.953 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -1.350 4.166 -3.894 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -2.647 4.770 -4.906 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -0.857 6.755 -3.518 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.237 5.904 -4.919 1.00 1.00 H new ATOM 0 HE ARG A 8 -2.275 7.996 -4.890 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -0.992 5.212 -6.652 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -1.617 5.766 -8.208 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -3.069 8.696 -6.893 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -2.787 7.729 -8.344 1.00 1.00 H new ATOM 129 N PHE A 9 -4.422 2.424 -3.890 1.00 1.00 N ATOM 130 CA PHE A 9 -4.323 0.969 -3.951 1.00 1.00 C ATOM 131 C PHE A 9 -3.465 0.529 -5.134 1.00 1.00 C ATOM 132 O PHE A 9 -3.901 -0.258 -5.973 1.00 1.00 O ATOM 133 CB PHE A 9 -5.718 0.341 -4.051 1.00 1.00 C ATOM 134 CG PHE A 9 -6.686 1.137 -4.881 1.00 1.00 C ATOM 135 CD1 PHE A 9 -6.353 1.542 -6.164 1.00 1.00 C ATOM 136 CD2 PHE A 9 -7.930 1.480 -4.376 1.00 1.00 C ATOM 137 CE1 PHE A 9 -7.242 2.275 -6.927 1.00 1.00 C ATOM 138 CE2 PHE A 9 -8.822 2.213 -5.134 1.00 1.00 C ATOM 139 CZ PHE A 9 -8.479 2.610 -6.411 1.00 1.00 C ATOM 0 H PHE A 9 -4.782 2.857 -4.740 1.00 1.00 H new ATOM 0 HA PHE A 9 -3.845 0.626 -3.033 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -5.626 -0.658 -4.476 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -6.126 0.224 -3.047 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -5.388 1.282 -6.572 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -8.205 1.171 -3.378 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -6.970 2.585 -7.925 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -9.788 2.476 -4.728 1.00 1.00 H new ATOM 0 HZ PHE A 9 -9.176 3.181 -7.006 1.00 1.00 H new ATOM 149 N MET A 10 -2.241 1.043 -5.193 1.00 1.00 N ATOM 150 CA MET A 10 -1.321 0.703 -6.272 1.00 1.00 C ATOM 151 C MET A 10 0.113 1.074 -5.905 1.00 1.00 C ATOM 152 O MET A 10 0.441 2.251 -5.760 1.00 1.00 O ATOM 153 CB MET A 10 -1.730 1.421 -7.561 1.00 1.00 C ATOM 154 CG MET A 10 -1.607 0.556 -8.804 1.00 1.00 C ATOM 155 SD MET A 10 -0.963 1.464 -10.223 1.00 1.00 S ATOM 156 CE MET A 10 -2.411 1.516 -11.275 1.00 1.00 C ATOM 0 H MET A 10 -1.863 1.696 -4.507 1.00 1.00 H new ATOM 0 HA MET A 10 -1.368 -0.374 -6.430 1.00 1.00 H new ATOM 0 HB2 MET A 10 -2.761 1.761 -7.466 1.00 1.00 H new ATOM 0 HB3 MET A 10 -1.111 2.310 -7.684 1.00 1.00 H new ATOM 0 HG2 MET A 10 -0.952 -0.289 -8.591 1.00 1.00 H new ATOM 0 HG3 MET A 10 -2.585 0.145 -9.054 1.00 1.00 H new ATOM 0 HE1 MET A 10 -2.173 2.048 -12.196 1.00 1.00 H new ATOM 0 HE2 MET A 10 -2.724 0.500 -11.513 1.00 1.00 H new ATOM 0 HE3 MET A 10 -3.219 2.033 -10.757 1.00 1.00 H new ATOM 166 N CYS A 11 0.964 0.063 -5.759 1.00 1.00 N ATOM 167 CA CYS A 11 2.362 0.290 -5.413 1.00 1.00 C ATOM 168 C CYS A 11 3.191 0.567 -6.662 1.00 1.00 C ATOM 169 O CYS A 11 3.783 -0.344 -7.241 1.00 1.00 O ATOM 170 CB CYS A 11 2.935 -0.914 -4.662 1.00 1.00 C ATOM 171 SG CYS A 11 4.267 -0.487 -3.492 1.00 1.00 S ATOM 0 H CYS A 11 0.711 -0.918 -5.875 1.00 1.00 H new ATOM 0 HA CYS A 11 2.409 1.164 -4.763 1.00 1.00 H new ATOM 0 HB2 CYS A 11 2.130 -1.407 -4.117 1.00 1.00 H new ATOM 0 HB3 CYS A 11 3.317 -1.634 -5.386 1.00 1.00 H new ATOM 0 HG CYS A 11 5.296 -1.252 -3.707 1.00 1.00 H new ATOM 176 N LEU A 12 3.227 1.831 -7.073 1.00 1.00 N ATOM 177 CA LEU A 12 3.985 2.232 -8.259 1.00 1.00 C ATOM 178 C LEU A 12 5.442 1.776 -8.168 1.00 1.00 C ATOM 179 O LEU A 12 5.987 1.234 -9.129 1.00 1.00 O ATOM 180 CB LEU A 12 3.927 3.752 -8.451 1.00 1.00 C ATOM 181 CG LEU A 12 2.606 4.416 -8.051 1.00 1.00 C ATOM 182 CD1 LEU A 12 2.708 5.010 -6.655 1.00 1.00 C ATOM 183 CD2 LEU A 12 2.220 5.486 -9.062 1.00 1.00 C ATOM 0 H LEU A 12 2.742 2.596 -6.605 1.00 1.00 H new ATOM 0 HA LEU A 12 3.526 1.747 -9.120 1.00 1.00 H new ATOM 0 HB2 LEU A 12 4.732 4.205 -7.872 1.00 1.00 H new ATOM 0 HB3 LEU A 12 4.124 3.976 -9.499 1.00 1.00 H new ATOM 0 HG LEU A 12 1.826 3.654 -8.042 1.00 1.00 H new ATOM 0 HD11 LEU A 12 1.760 5.477 -6.388 1.00 1.00 H new ATOM 0 HD12 LEU A 12 2.937 4.220 -5.939 1.00 1.00 H new ATOM 0 HD13 LEU A 12 3.500 5.759 -6.635 1.00 1.00 H new ATOM 0 HD21 LEU A 12 1.279 5.947 -8.762 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.000 6.246 -9.103 1.00 1.00 H new ATOM 0 HD23 LEU A 12 2.104 5.032 -10.046 1.00 1.00 H new ATOM 195 N PRO A 13 6.096 1.987 -7.009 1.00 1.00 N ATOM 196 CA PRO A 13 7.497 1.591 -6.810 1.00 1.00 C ATOM 197 C PRO A 13 7.723 0.095 -7.028 1.00 1.00 C ATOM 198 O PRO A 13 8.862 -0.353 -7.165 1.00 1.00 O ATOM 199 CB PRO A 13 7.776 1.963 -5.349 1.00 1.00 C ATOM 200 CG PRO A 13 6.751 2.989 -5.010 1.00 1.00 C ATOM 201 CD PRO A 13 5.532 2.627 -5.807 1.00 1.00 C ATOM 0 HA PRO A 13 8.157 2.084 -7.524 1.00 1.00 H new ATOM 0 HB2 PRO A 13 7.694 1.093 -4.698 1.00 1.00 H new ATOM 0 HB3 PRO A 13 8.785 2.358 -5.228 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.535 2.988 -3.942 1.00 1.00 H new ATOM 0 HG3 PRO A 13 7.101 3.990 -5.263 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.878 1.949 -5.258 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.939 3.506 -6.059 1.00 1.00 H new ATOM 209 N CYS A 14 6.638 -0.673 -7.058 1.00 1.00 N ATOM 210 CA CYS A 14 6.721 -2.108 -7.258 1.00 1.00 C ATOM 211 C CYS A 14 6.076 -2.495 -8.581 1.00 1.00 C ATOM 212 O CYS A 14 6.458 -3.484 -9.207 1.00 1.00 O ATOM 213 CB CYS A 14 6.022 -2.833 -6.111 1.00 1.00 C ATOM 214 SG CYS A 14 6.991 -2.905 -4.571 1.00 1.00 S ATOM 0 H CYS A 14 5.688 -0.319 -6.945 1.00 1.00 H new ATOM 0 HA CYS A 14 7.771 -2.398 -7.280 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.073 -2.337 -5.907 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.788 -3.849 -6.428 1.00 1.00 H new ATOM 0 HG CYS A 14 6.215 -3.247 -3.586 1.00 1.00 H new ATOM 219 N GLY A 15 5.093 -1.705 -9.000 1.00 1.00 N ATOM 220 CA GLY A 15 4.409 -1.970 -10.239 1.00 1.00 C ATOM 221 C GLY A 15 3.350 -3.045 -10.100 1.00 1.00 C ATOM 222 O GLY A 15 3.047 -3.756 -11.058 1.00 1.00 O ATOM 0 H GLY A 15 4.761 -0.883 -8.496 1.00 1.00 H new ATOM 0 HA2 GLY A 15 3.944 -1.051 -10.597 1.00 1.00 H new ATOM 0 HA3 GLY A 15 5.135 -2.275 -10.993 1.00 1.00 H new ATOM 226 N ILE A 16 2.786 -3.160 -8.902 1.00 1.00 N ATOM 227 CA ILE A 16 1.751 -4.150 -8.634 1.00 1.00 C ATOM 228 C ILE A 16 0.498 -3.487 -8.070 1.00 1.00 C ATOM 229 O ILE A 16 0.480 -3.054 -6.917 1.00 1.00 O ATOM 230 CB ILE A 16 2.238 -5.223 -7.642 1.00 1.00 C ATOM 231 CG1 ILE A 16 3.614 -5.747 -8.056 1.00 1.00 C ATOM 232 CG2 ILE A 16 1.233 -6.361 -7.558 1.00 1.00 C ATOM 233 CD1 ILE A 16 4.319 -6.522 -6.964 1.00 1.00 C ATOM 0 H ILE A 16 3.029 -2.578 -8.100 1.00 1.00 H new ATOM 0 HA ILE A 16 1.516 -4.628 -9.585 1.00 1.00 H new ATOM 0 HB ILE A 16 2.327 -4.770 -6.655 1.00 1.00 H new ATOM 0 HG12 ILE A 16 3.502 -6.388 -8.931 1.00 1.00 H new ATOM 0 HG13 ILE A 16 4.239 -4.906 -8.355 1.00 1.00 H new ATOM 0 HG21 ILE A 16 1.591 -7.111 -6.853 1.00 1.00 H new ATOM 0 HG22 ILE A 16 0.272 -5.974 -7.219 1.00 1.00 H new ATOM 0 HG23 ILE A 16 1.114 -6.815 -8.542 1.00 1.00 H new ATOM 0 HD11 ILE A 16 5.288 -6.863 -7.328 1.00 1.00 H new ATOM 0 HD12 ILE A 16 4.463 -5.879 -6.096 1.00 1.00 H new ATOM 0 HD13 ILE A 16 3.714 -7.383 -6.681 1.00 1.00 H new ATOM 245 N ALA A 17 -0.544 -3.407 -8.889 1.00 1.00 N ATOM 246 CA ALA A 17 -1.798 -2.792 -8.471 1.00 1.00 C ATOM 247 C ALA A 17 -2.684 -3.791 -7.735 1.00 1.00 C ATOM 248 O ALA A 17 -3.102 -4.802 -8.301 1.00 1.00 O ATOM 249 CB ALA A 17 -2.532 -2.221 -9.674 1.00 1.00 C ATOM 0 H ALA A 17 -0.545 -3.760 -9.846 1.00 1.00 H new ATOM 0 HA ALA A 17 -1.562 -1.980 -7.783 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -3.467 -1.765 -9.347 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -1.909 -1.467 -10.156 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -2.747 -3.021 -10.382 1.00 1.00 H new ATOM 255 N PHE A 18 -2.967 -3.502 -6.469 1.00 1.00 N ATOM 256 CA PHE A 18 -3.799 -4.364 -5.654 1.00 1.00 C ATOM 257 C PHE A 18 -5.276 -4.040 -5.855 1.00 1.00 C ATOM 258 O PHE A 18 -6.096 -4.933 -6.068 1.00 1.00 O ATOM 259 CB PHE A 18 -3.415 -4.191 -4.188 1.00 1.00 C ATOM 260 CG PHE A 18 -2.309 -5.106 -3.744 1.00 1.00 C ATOM 261 CD1 PHE A 18 -2.578 -6.410 -3.363 1.00 1.00 C ATOM 262 CD2 PHE A 18 -0.998 -4.659 -3.711 1.00 1.00 C ATOM 263 CE1 PHE A 18 -1.560 -7.252 -2.956 1.00 1.00 C ATOM 264 CE2 PHE A 18 0.025 -5.495 -3.306 1.00 1.00 C ATOM 265 CZ PHE A 18 -0.256 -6.793 -2.928 1.00 1.00 C ATOM 0 H PHE A 18 -2.627 -2.670 -5.987 1.00 1.00 H new ATOM 0 HA PHE A 18 -3.639 -5.400 -5.954 1.00 1.00 H new ATOM 0 HB2 PHE A 18 -3.110 -3.158 -4.020 1.00 1.00 H new ATOM 0 HB3 PHE A 18 -4.293 -4.369 -3.568 1.00 1.00 H new ATOM 0 HD1 PHE A 18 -3.595 -6.773 -3.384 1.00 1.00 H new ATOM 0 HD2 PHE A 18 -0.773 -3.645 -4.005 1.00 1.00 H new ATOM 0 HE1 PHE A 18 -1.783 -8.267 -2.660 1.00 1.00 H new ATOM 0 HE2 PHE A 18 1.043 -5.134 -3.285 1.00 1.00 H new ATOM 0 HZ PHE A 18 0.541 -7.449 -2.611 1.00 1.00 H new ATOM 275 N SER A 19 -5.604 -2.753 -5.791 1.00 1.00 N ATOM 276 CA SER A 19 -6.979 -2.300 -5.971 1.00 1.00 C ATOM 277 C SER A 19 -7.914 -2.948 -4.954 1.00 1.00 C ATOM 278 O SER A 19 -9.037 -3.329 -5.285 1.00 1.00 O ATOM 279 CB SER A 19 -7.455 -2.612 -7.391 1.00 1.00 C ATOM 280 OG SER A 19 -6.561 -2.087 -8.356 1.00 1.00 O ATOM 0 H SER A 19 -4.934 -2.004 -5.615 1.00 1.00 H new ATOM 0 HA SER A 19 -7.000 -1.222 -5.812 1.00 1.00 H new ATOM 0 HB2 SER A 19 -7.541 -3.691 -7.520 1.00 1.00 H new ATOM 0 HB3 SER A 19 -8.449 -2.192 -7.545 1.00 1.00 H new ATOM 0 HG SER A 19 -6.887 -2.302 -9.255 1.00 1.00 H new ATOM 286 N SER A 20 -7.449 -3.066 -3.714 1.00 1.00 N ATOM 287 CA SER A 20 -8.250 -3.664 -2.655 1.00 1.00 C ATOM 288 C SER A 20 -7.656 -3.358 -1.280 1.00 1.00 C ATOM 289 O SER A 20 -6.594 -3.873 -0.931 1.00 1.00 O ATOM 290 CB SER A 20 -8.350 -5.177 -2.855 1.00 1.00 C ATOM 291 OG SER A 20 -9.420 -5.508 -3.723 1.00 1.00 O ATOM 0 H SER A 20 -6.523 -2.756 -3.420 1.00 1.00 H new ATOM 0 HA SER A 20 -9.249 -3.231 -2.702 1.00 1.00 H new ATOM 0 HB2 SER A 20 -7.414 -5.555 -3.266 1.00 1.00 H new ATOM 0 HB3 SER A 20 -8.495 -5.665 -1.891 1.00 1.00 H new ATOM 0 HG SER A 20 -9.446 -4.871 -4.467 1.00 1.00 H new ATOM 297 N PRO A 21 -8.335 -2.518 -0.474 1.00 1.00 N ATOM 298 CA PRO A 21 -7.859 -2.161 0.868 1.00 1.00 C ATOM 299 C PRO A 21 -7.456 -3.386 1.679 1.00 1.00 C ATOM 300 O PRO A 21 -7.705 -4.520 1.268 1.00 1.00 O ATOM 301 CB PRO A 21 -9.070 -1.473 1.499 1.00 1.00 C ATOM 302 CG PRO A 21 -9.820 -0.904 0.346 1.00 1.00 C ATOM 303 CD PRO A 21 -9.614 -1.858 -0.800 1.00 1.00 C ATOM 0 HA PRO A 21 -6.967 -1.535 0.836 1.00 1.00 H new ATOM 0 HB2 PRO A 21 -9.681 -2.181 2.059 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -8.764 -0.694 2.197 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -10.879 -0.802 0.582 1.00 1.00 H new ATOM 0 HG3 PRO A 21 -9.452 0.091 0.095 1.00 1.00 H new ATOM 0 HD2 PRO A 21 -10.429 -2.578 -0.875 1.00 1.00 H new ATOM 0 HD3 PRO A 21 -9.563 -1.334 -1.754 1.00 1.00 H new ATOM 311 N SER A 22 -6.824 -3.157 2.827 1.00 1.00 N ATOM 312 CA SER A 22 -6.377 -4.249 3.690 1.00 1.00 C ATOM 313 C SER A 22 -5.228 -5.004 3.034 1.00 1.00 C ATOM 314 O SER A 22 -4.106 -5.001 3.539 1.00 1.00 O ATOM 315 CB SER A 22 -7.532 -5.206 3.992 1.00 1.00 C ATOM 316 OG SER A 22 -7.249 -6.005 5.128 1.00 1.00 O ATOM 0 H SER A 22 -6.609 -2.225 3.182 1.00 1.00 H new ATOM 0 HA SER A 22 -6.027 -3.822 4.630 1.00 1.00 H new ATOM 0 HB2 SER A 22 -8.445 -4.636 4.163 1.00 1.00 H new ATOM 0 HB3 SER A 22 -7.713 -5.847 3.129 1.00 1.00 H new ATOM 0 HG SER A 22 -8.003 -6.607 5.301 1.00 1.00 H new ATOM 322 N THR A 23 -5.508 -5.638 1.897 1.00 1.00 N ATOM 323 CA THR A 23 -4.484 -6.377 1.170 1.00 1.00 C ATOM 324 C THR A 23 -3.295 -5.472 0.881 1.00 1.00 C ATOM 325 O THR A 23 -2.152 -5.925 0.820 1.00 1.00 O ATOM 326 CB THR A 23 -5.052 -6.937 -0.135 1.00 1.00 C ATOM 327 OG1 THR A 23 -6.434 -7.216 -0.002 1.00 1.00 O ATOM 328 CG2 THR A 23 -4.369 -8.210 -0.587 1.00 1.00 C ATOM 0 H THR A 23 -6.431 -5.654 1.463 1.00 1.00 H new ATOM 0 HA THR A 23 -4.152 -7.212 1.787 1.00 1.00 H new ATOM 0 HB THR A 23 -4.875 -6.163 -0.882 1.00 1.00 H new ATOM 0 HG1 THR A 23 -6.779 -7.572 -0.848 1.00 1.00 H new ATOM 0 HG21 THR A 23 -4.820 -8.554 -1.518 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.308 -8.017 -0.747 1.00 1.00 H new ATOM 0 HG23 THR A 23 -4.487 -8.977 0.178 1.00 1.00 H new ATOM 336 N LEU A 24 -3.575 -4.181 0.730 1.00 1.00 N ATOM 337 CA LEU A 24 -2.539 -3.199 0.480 1.00 1.00 C ATOM 338 C LEU A 24 -1.596 -3.149 1.667 1.00 1.00 C ATOM 339 O LEU A 24 -0.374 -3.141 1.514 1.00 1.00 O ATOM 340 CB LEU A 24 -3.158 -1.820 0.247 1.00 1.00 C ATOM 341 CG LEU A 24 -4.484 -1.817 -0.512 1.00 1.00 C ATOM 342 CD1 LEU A 24 -5.019 -0.399 -0.645 1.00 1.00 C ATOM 343 CD2 LEU A 24 -4.314 -2.458 -1.881 1.00 1.00 C ATOM 0 H LEU A 24 -4.518 -3.795 0.778 1.00 1.00 H new ATOM 0 HA LEU A 24 -1.985 -3.485 -0.414 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -3.311 -1.341 1.214 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -2.443 -1.208 -0.302 1.00 1.00 H new ATOM 0 HG LEU A 24 -5.208 -2.403 0.054 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.964 -0.416 -1.188 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -5.178 0.024 0.347 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -4.299 0.212 -1.189 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.268 -2.448 -2.408 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -3.576 -1.899 -2.455 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.977 -3.488 -1.761 1.00 1.00 H new ATOM 355 N GLU A 25 -2.185 -3.137 2.854 1.00 1.00 N ATOM 356 CA GLU A 25 -1.414 -3.111 4.088 1.00 1.00 C ATOM 357 C GLU A 25 -0.620 -4.402 4.235 1.00 1.00 C ATOM 358 O GLU A 25 0.440 -4.425 4.860 1.00 1.00 O ATOM 359 CB GLU A 25 -2.340 -2.912 5.290 1.00 1.00 C ATOM 360 CG GLU A 25 -1.722 -2.082 6.403 1.00 1.00 C ATOM 361 CD GLU A 25 -2.761 -1.372 7.248 1.00 1.00 C ATOM 362 OE1 GLU A 25 -3.376 -0.408 6.745 1.00 1.00 O ATOM 363 OE2 GLU A 25 -2.962 -1.780 8.411 1.00 1.00 O ATOM 0 H GLU A 25 -3.196 -3.145 2.989 1.00 1.00 H new ATOM 0 HA GLU A 25 -0.716 -2.274 4.049 1.00 1.00 H new ATOM 0 HB2 GLU A 25 -3.258 -2.429 4.955 1.00 1.00 H new ATOM 0 HB3 GLU A 25 -2.620 -3.887 5.688 1.00 1.00 H new ATOM 0 HG2 GLU A 25 -1.120 -2.728 7.042 1.00 1.00 H new ATOM 0 HG3 GLU A 25 -1.047 -1.345 5.969 1.00 1.00 H new ATOM 370 N ALA A 26 -1.136 -5.472 3.639 1.00 1.00 N ATOM 371 CA ALA A 26 -0.479 -6.758 3.684 1.00 1.00 C ATOM 372 C ALA A 26 0.835 -6.697 2.920 1.00 1.00 C ATOM 373 O ALA A 26 1.850 -7.241 3.353 1.00 1.00 O ATOM 374 CB ALA A 26 -1.384 -7.841 3.116 1.00 1.00 C ATOM 0 H ALA A 26 -2.013 -5.466 3.118 1.00 1.00 H new ATOM 0 HA ALA A 26 -0.266 -7.008 4.723 1.00 1.00 H new ATOM 0 HB1 ALA A 26 -0.872 -8.802 3.158 1.00 1.00 H new ATOM 0 HB2 ALA A 26 -2.302 -7.893 3.702 1.00 1.00 H new ATOM 0 HB3 ALA A 26 -1.628 -7.605 2.080 1.00 1.00 H new ATOM 380 N HIS A 27 0.802 -6.007 1.786 1.00 1.00 N ATOM 381 CA HIS A 27 1.984 -5.838 0.955 1.00 1.00 C ATOM 382 C HIS A 27 2.981 -4.940 1.667 1.00 1.00 C ATOM 383 O HIS A 27 4.153 -5.282 1.819 1.00 1.00 O ATOM 384 CB HIS A 27 1.588 -5.231 -0.394 1.00 1.00 C ATOM 385 CG HIS A 27 2.750 -4.880 -1.271 1.00 1.00 C ATOM 386 ND1 HIS A 27 3.393 -5.780 -2.092 1.00 1.00 N ATOM 387 CD2 HIS A 27 3.381 -3.693 -1.450 1.00 1.00 C ATOM 388 CE1 HIS A 27 4.373 -5.125 -2.730 1.00 1.00 C ATOM 389 NE2 HIS A 27 4.407 -3.854 -2.375 1.00 1.00 N ATOM 0 H HIS A 27 -0.036 -5.554 1.421 1.00 1.00 H new ATOM 0 HA HIS A 27 2.446 -6.809 0.778 1.00 1.00 H new ATOM 0 HB2 HIS A 27 0.947 -5.936 -0.923 1.00 1.00 H new ATOM 0 HB3 HIS A 27 0.996 -4.333 -0.217 1.00 1.00 H new ATOM 0 HD1 HIS A 27 3.164 -6.769 -2.196 1.00 1.00 H new ATOM 0 HD2 HIS A 27 3.127 -2.769 -0.953 1.00 1.00 H new ATOM 0 HE1 HIS A 27 5.047 -5.578 -3.442 1.00 1.00 H new ATOM 397 N GLN A 28 2.491 -3.795 2.118 1.00 1.00 N ATOM 398 CA GLN A 28 3.315 -2.838 2.840 1.00 1.00 C ATOM 399 C GLN A 28 3.734 -3.405 4.197 1.00 1.00 C ATOM 400 O GLN A 28 4.612 -2.859 4.863 1.00 1.00 O ATOM 401 CB GLN A 28 2.545 -1.529 3.035 1.00 1.00 C ATOM 402 CG GLN A 28 3.030 -0.399 2.145 1.00 1.00 C ATOM 403 CD GLN A 28 2.673 0.969 2.690 1.00 1.00 C ATOM 404 OE1 GLN A 28 3.096 1.345 3.783 1.00 1.00 O ATOM 405 NE2 GLN A 28 1.888 1.723 1.929 1.00 1.00 N ATOM 0 H GLN A 28 1.521 -3.505 1.995 1.00 1.00 H new ATOM 0 HA GLN A 28 4.213 -2.642 2.255 1.00 1.00 H new ATOM 0 HB2 GLN A 28 1.488 -1.707 2.838 1.00 1.00 H new ATOM 0 HB3 GLN A 28 2.628 -1.220 4.077 1.00 1.00 H new ATOM 0 HG2 GLN A 28 4.112 -0.470 2.032 1.00 1.00 H new ATOM 0 HG3 GLN A 28 2.598 -0.514 1.151 1.00 1.00 H new ATOM 0 HE21 GLN A 28 1.560 1.372 1.029 1.00 1.00 H new ATOM 0 HE22 GLN A 28 1.613 2.653 2.244 1.00 1.00 H new ATOM 414 N ALA A 29 3.090 -4.499 4.604 1.00 1.00 N ATOM 415 CA ALA A 29 3.385 -5.132 5.882 1.00 1.00 C ATOM 416 C ALA A 29 4.684 -5.931 5.840 1.00 1.00 C ATOM 417 O ALA A 29 5.587 -5.696 6.642 1.00 1.00 O ATOM 418 CB ALA A 29 2.230 -6.028 6.301 1.00 1.00 C ATOM 0 H ALA A 29 2.360 -4.963 4.064 1.00 1.00 H new ATOM 0 HA ALA A 29 3.514 -4.339 6.618 1.00 1.00 H new ATOM 0 HB1 ALA A 29 2.461 -6.496 7.258 1.00 1.00 H new ATOM 0 HB2 ALA A 29 1.323 -5.431 6.399 1.00 1.00 H new ATOM 0 HB3 ALA A 29 2.076 -6.800 5.547 1.00 1.00 H new ATOM 424 N TYR A 30 4.772 -6.892 4.922 1.00 1.00 N ATOM 425 CA TYR A 30 5.966 -7.725 4.822 1.00 1.00 C ATOM 426 C TYR A 30 6.334 -8.053 3.375 1.00 1.00 C ATOM 427 O TYR A 30 7.207 -8.887 3.131 1.00 1.00 O ATOM 428 CB TYR A 30 5.754 -9.023 5.598 1.00 1.00 C ATOM 429 CG TYR A 30 6.110 -8.921 7.064 1.00 1.00 C ATOM 430 CD1 TYR A 30 5.167 -8.518 8.001 1.00 1.00 C ATOM 431 CD2 TYR A 30 7.389 -9.230 7.513 1.00 1.00 C ATOM 432 CE1 TYR A 30 5.488 -8.424 9.343 1.00 1.00 C ATOM 433 CE2 TYR A 30 7.718 -9.139 8.852 1.00 1.00 C ATOM 434 CZ TYR A 30 6.764 -8.736 9.763 1.00 1.00 C ATOM 435 OH TYR A 30 7.086 -8.645 11.097 1.00 1.00 O ATOM 0 H TYR A 30 4.040 -7.110 4.246 1.00 1.00 H new ATOM 0 HA TYR A 30 6.792 -7.156 5.248 1.00 1.00 H new ATOM 0 HB2 TYR A 30 4.710 -9.324 5.507 1.00 1.00 H new ATOM 0 HB3 TYR A 30 6.354 -9.811 5.142 1.00 1.00 H new ATOM 0 HD1 TYR A 30 4.166 -8.274 7.676 1.00 1.00 H new ATOM 0 HD2 TYR A 30 8.139 -9.547 6.803 1.00 1.00 H new ATOM 0 HE1 TYR A 30 4.743 -8.108 10.058 1.00 1.00 H new ATOM 0 HE2 TYR A 30 8.717 -9.382 9.183 1.00 1.00 H new ATOM 0 HH TYR A 30 8.023 -8.900 11.225 1.00 1.00 H new ATOM 445 N TYR A 31 5.678 -7.409 2.416 1.00 1.00 N ATOM 446 CA TYR A 31 5.966 -7.666 1.008 1.00 1.00 C ATOM 447 C TYR A 31 6.842 -6.565 0.417 1.00 1.00 C ATOM 448 O TYR A 31 7.822 -6.843 -0.274 1.00 1.00 O ATOM 449 CB TYR A 31 4.668 -7.796 0.215 1.00 1.00 C ATOM 450 CG TYR A 31 4.640 -8.994 -0.707 1.00 1.00 C ATOM 451 CD1 TYR A 31 5.355 -8.995 -1.898 1.00 1.00 C ATOM 452 CD2 TYR A 31 3.901 -10.124 -0.383 1.00 1.00 C ATOM 453 CE1 TYR A 31 5.333 -10.091 -2.740 1.00 1.00 C ATOM 454 CE2 TYR A 31 3.874 -11.223 -1.219 1.00 1.00 C ATOM 455 CZ TYR A 31 4.591 -11.202 -2.397 1.00 1.00 C ATOM 456 OH TYR A 31 4.568 -12.295 -3.233 1.00 1.00 O ATOM 0 H TYR A 31 4.951 -6.713 2.583 1.00 1.00 H new ATOM 0 HA TYR A 31 6.514 -8.606 0.941 1.00 1.00 H new ATOM 0 HB2 TYR A 31 3.832 -7.864 0.911 1.00 1.00 H new ATOM 0 HB3 TYR A 31 4.520 -6.891 -0.374 1.00 1.00 H new ATOM 0 HD1 TYR A 31 5.937 -8.127 -2.170 1.00 1.00 H new ATOM 0 HD2 TYR A 31 3.338 -10.144 0.538 1.00 1.00 H new ATOM 0 HE1 TYR A 31 5.894 -10.077 -3.663 1.00 1.00 H new ATOM 0 HE2 TYR A 31 3.294 -12.094 -0.952 1.00 1.00 H new ATOM 0 HH TYR A 31 3.999 -12.992 -2.844 1.00 1.00 H new ATOM 466 N CYS A 32 6.487 -5.316 0.695 1.00 1.00 N ATOM 467 CA CYS A 32 7.248 -4.179 0.191 1.00 1.00 C ATOM 468 C CYS A 32 8.552 -4.014 0.966 1.00 1.00 C ATOM 469 O CYS A 32 8.610 -3.279 1.951 1.00 1.00 O ATOM 470 CB CYS A 32 6.420 -2.897 0.285 1.00 1.00 C ATOM 471 SG CYS A 32 6.776 -1.688 -1.030 1.00 1.00 S ATOM 0 H CYS A 32 5.679 -5.065 1.265 1.00 1.00 H new ATOM 0 HA CYS A 32 7.487 -4.370 -0.855 1.00 1.00 H new ATOM 0 HB2 CYS A 32 5.362 -3.156 0.249 1.00 1.00 H new ATOM 0 HB3 CYS A 32 6.601 -2.430 1.253 1.00 1.00 H new ATOM 0 HG CYS A 32 5.699 -1.474 -1.726 1.00 1.00 H new ATOM 476 N SER A 33 9.595 -4.704 0.513 1.00 1.00 N ATOM 477 CA SER A 33 10.902 -4.639 1.162 1.00 1.00 C ATOM 478 C SER A 33 10.904 -5.433 2.464 1.00 1.00 C ATOM 479 O SER A 33 9.960 -6.167 2.756 1.00 1.00 O ATOM 480 CB SER A 33 11.299 -3.185 1.435 1.00 1.00 C ATOM 481 OG SER A 33 12.692 -2.994 1.262 1.00 1.00 O ATOM 0 H SER A 33 9.561 -5.316 -0.302 1.00 1.00 H new ATOM 0 HA SER A 33 11.633 -5.081 0.485 1.00 1.00 H new ATOM 0 HB2 SER A 33 10.752 -2.524 0.763 1.00 1.00 H new ATOM 0 HB3 SER A 33 11.015 -2.912 2.451 1.00 1.00 H new ATOM 0 HG SER A 33 12.918 -2.057 1.441 1.00 1.00 H new ATOM 487 N HIS A 34 11.970 -5.282 3.243 1.00 1.00 N ATOM 488 CA HIS A 34 12.093 -5.986 4.515 1.00 1.00 C ATOM 489 C HIS A 34 11.995 -5.012 5.686 1.00 1.00 C ATOM 490 O HIS A 34 13.008 -4.605 6.253 1.00 1.00 O ATOM 491 CB HIS A 34 13.422 -6.742 4.577 1.00 1.00 C ATOM 492 CG HIS A 34 13.514 -7.871 3.599 1.00 1.00 C ATOM 493 ND1 HIS A 34 14.031 -7.728 2.329 1.00 1.00 N ATOM 494 CD2 HIS A 34 13.151 -9.172 3.710 1.00 1.00 C ATOM 495 CE1 HIS A 34 13.982 -8.890 1.701 1.00 1.00 C ATOM 496 NE2 HIS A 34 13.454 -9.782 2.518 1.00 1.00 N ATOM 0 H HIS A 34 12.761 -4.679 3.016 1.00 1.00 H new ATOM 0 HA HIS A 34 11.273 -6.700 4.588 1.00 1.00 H new ATOM 0 HB2 HIS A 34 14.237 -6.043 4.390 1.00 1.00 H new ATOM 0 HB3 HIS A 34 13.562 -7.133 5.585 1.00 1.00 H new ATOM 0 HD2 HIS A 34 12.706 -9.641 4.575 1.00 1.00 H new ATOM 0 HE1 HIS A 34 14.317 -9.078 0.692 1.00 1.00 H new ATOM 0 HE2 HIS A 34 13.297 -10.766 2.299 1.00 1.00 H new ATOM 505 N ARG A 35 10.769 -4.644 6.042 1.00 1.00 N ATOM 506 CA ARG A 35 10.539 -3.718 7.144 1.00 1.00 C ATOM 507 C ARG A 35 10.657 -4.434 8.487 1.00 1.00 C ATOM 508 O ARG A 35 10.017 -5.461 8.713 1.00 1.00 O ATOM 509 CB ARG A 35 9.159 -3.070 7.013 1.00 1.00 C ATOM 510 CG ARG A 35 8.786 -2.175 8.184 1.00 1.00 C ATOM 511 CD ARG A 35 7.528 -1.372 7.899 1.00 1.00 C ATOM 512 NE ARG A 35 7.805 -0.187 7.087 1.00 1.00 N ATOM 513 CZ ARG A 35 7.757 -0.166 5.756 1.00 1.00 C ATOM 514 NH1 ARG A 35 7.448 -1.262 5.074 1.00 1.00 N ATOM 515 NH2 ARG A 35 8.024 0.958 5.104 1.00 1.00 N ATOM 0 H ARG A 35 9.919 -4.973 5.583 1.00 1.00 H new ATOM 0 HA ARG A 35 11.301 -2.940 7.100 1.00 1.00 H new ATOM 0 HB2 ARG A 35 9.130 -2.482 6.095 1.00 1.00 H new ATOM 0 HB3 ARG A 35 8.408 -3.854 6.914 1.00 1.00 H new ATOM 0 HG2 ARG A 35 8.634 -2.785 9.074 1.00 1.00 H new ATOM 0 HG3 ARG A 35 9.610 -1.495 8.400 1.00 1.00 H new ATOM 0 HD2 ARG A 35 6.804 -2.003 7.384 1.00 1.00 H new ATOM 0 HD3 ARG A 35 7.072 -1.067 8.841 1.00 1.00 H new ATOM 0 HE ARG A 35 8.050 0.677 7.570 1.00 1.00 H new ATOM 0 HH11 ARG A 35 7.245 -2.130 5.569 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.414 -1.236 4.055 1.00 1.00 H new ATOM 0 HH21 ARG A 35 8.265 1.803 5.622 1.00 1.00 H new ATOM 0 HH22 ARG A 35 7.988 0.977 4.085 1.00 1.00 H new ATOM 529 N ILE A 36 11.479 -3.884 9.375 1.00 1.00 N ATOM 530 CA ILE A 36 11.682 -4.468 10.695 1.00 1.00 C ATOM 531 C ILE A 36 11.730 -3.387 11.771 1.00 1.00 C ATOM 532 O ILE A 36 11.051 -3.552 12.806 1.00 1.00 O ATOM 533 CB ILE A 36 12.980 -5.299 10.750 1.00 1.00 C ATOM 534 CG1 ILE A 36 13.119 -5.986 12.110 1.00 1.00 C ATOM 535 CG2 ILE A 36 14.189 -4.417 10.469 1.00 1.00 C ATOM 536 CD1 ILE A 36 14.195 -7.050 12.142 1.00 1.00 C ATOM 537 OXT ILE A 36 12.450 -2.386 11.570 1.00 1.00 O ATOM 0 H ILE A 36 12.016 -3.034 9.204 1.00 1.00 H new ATOM 0 HA ILE A 36 10.835 -5.127 10.885 1.00 1.00 H new ATOM 0 HB ILE A 36 12.930 -6.069 9.980 1.00 1.00 H new ATOM 0 HG12 ILE A 36 13.340 -5.234 12.867 1.00 1.00 H new ATOM 0 HG13 ILE A 36 12.164 -6.438 12.379 1.00 1.00 H new ATOM 0 HG21 ILE A 36 15.097 -5.019 10.512 1.00 1.00 H new ATOM 0 HG22 ILE A 36 14.094 -3.974 9.478 1.00 1.00 H new ATOM 0 HG23 ILE A 36 14.243 -3.625 11.216 1.00 1.00 H new ATOM 0 HD11 ILE A 36 14.238 -7.495 13.136 1.00 1.00 H new ATOM 0 HD12 ILE A 36 13.965 -7.823 11.409 1.00 1.00 H new ATOM 0 HD13 ILE A 36 15.159 -6.600 11.904 1.00 1.00 H new