USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 257 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 75 HIS HE2 : A 75 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 79 HIS HE2 : A 79 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 49 GLN : amide:sc= -1.02 K(o=-1,f=-9.3!) USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -0.0939 K(o=-0.094,f=-1) USER MOD Single : A 54 CYS SG : rot 41:sc= -0.784 USER MOD Single : A 56 ASN : amide:sc= -3.82! C(o=-3.8!,f=-7.1!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0815 USER MOD Single : A 69 LYS NZ :NH3+ -164:sc= -0.0135 (180deg=-0.163) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 78 CYS SG : rot 180:sc= 0 USER MOD Single : A 80 SER OG : rot 41:sc= -0.832 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 49 45.311 3.767 6.876 1.00 0.00 N ATOM 2 CA GLN A 49 44.941 2.833 5.782 1.00 0.00 C ATOM 3 C GLN A 49 43.446 2.531 5.796 1.00 0.00 C ATOM 4 O GLN A 49 42.753 2.831 6.768 1.00 0.00 O ATOM 5 CB GLN A 49 45.745 1.543 5.953 1.00 0.00 C ATOM 6 CG GLN A 49 46.207 0.935 4.638 1.00 0.00 C ATOM 7 CD GLN A 49 45.419 -0.304 4.259 1.00 0.00 C ATOM 8 OE1 GLN A 49 44.188 -0.300 4.275 1.00 0.00 O ATOM 9 NE2 GLN A 49 46.126 -1.373 3.917 1.00 0.00 N ATOM 0 HA GLN A 49 45.171 3.295 4.822 1.00 0.00 H new ATOM 0 HB2 GLN A 49 46.616 1.748 6.575 1.00 0.00 H new ATOM 0 HB3 GLN A 49 45.136 0.813 6.487 1.00 0.00 H new ATOM 0 HG2 GLN A 49 46.112 1.678 3.846 1.00 0.00 H new ATOM 0 HG3 GLN A 49 47.264 0.680 4.711 1.00 0.00 H new ATOM 0 HE21 GLN A 49 47.145 -1.332 3.918 1.00 0.00 H new ATOM 0 HE22 GLN A 49 45.650 -2.236 3.653 1.00 0.00 H new ATOM 20 N MET A 50 42.957 1.936 4.714 1.00 0.00 N ATOM 21 CA MET A 50 41.542 1.596 4.605 1.00 0.00 C ATOM 22 C MET A 50 41.316 0.529 3.542 1.00 0.00 C ATOM 23 O MET A 50 40.919 -0.596 3.848 1.00 0.00 O ATOM 24 CB MET A 50 40.720 2.843 4.276 1.00 0.00 C ATOM 25 CG MET A 50 39.284 2.771 4.769 1.00 0.00 C ATOM 26 SD MET A 50 38.679 4.357 5.378 1.00 0.00 S ATOM 27 CE MET A 50 36.928 4.015 5.532 1.00 0.00 C ATOM 0 H MET A 50 43.517 1.679 3.901 1.00 0.00 H new ATOM 0 HA MET A 50 41.217 1.197 5.566 1.00 0.00 H new ATOM 0 HB2 MET A 50 41.204 3.714 4.717 1.00 0.00 H new ATOM 0 HB3 MET A 50 40.718 2.993 3.196 1.00 0.00 H new ATOM 0 HG2 MET A 50 38.642 2.429 3.957 1.00 0.00 H new ATOM 0 HG3 MET A 50 39.214 2.030 5.565 1.00 0.00 H new ATOM 0 HE1 MET A 50 36.415 4.904 5.900 1.00 0.00 H new ATOM 0 HE2 MET A 50 36.524 3.740 4.558 1.00 0.00 H new ATOM 0 HE3 MET A 50 36.778 3.193 6.232 1.00 0.00 H new ATOM 37 N GLN A 51 41.569 0.893 2.291 1.00 0.00 N ATOM 38 CA GLN A 51 41.394 -0.024 1.167 1.00 0.00 C ATOM 39 C GLN A 51 42.063 -1.371 1.441 1.00 0.00 C ATOM 40 O GLN A 51 43.283 -1.498 1.337 1.00 0.00 O ATOM 41 CB GLN A 51 41.971 0.591 -0.110 1.00 0.00 C ATOM 42 CG GLN A 51 40.967 1.425 -0.890 1.00 0.00 C ATOM 43 CD GLN A 51 41.571 2.703 -1.439 1.00 0.00 C ATOM 44 OE1 GLN A 51 42.787 2.808 -1.600 1.00 0.00 O ATOM 45 NE2 GLN A 51 40.722 3.683 -1.727 1.00 0.00 N ATOM 0 H GLN A 51 41.898 1.822 2.026 1.00 0.00 H new ATOM 0 HA GLN A 51 40.325 -0.194 1.037 1.00 0.00 H new ATOM 0 HB2 GLN A 51 42.825 1.216 0.151 1.00 0.00 H new ATOM 0 HB3 GLN A 51 42.344 -0.207 -0.752 1.00 0.00 H new ATOM 0 HG2 GLN A 51 40.570 0.832 -1.714 1.00 0.00 H new ATOM 0 HG3 GLN A 51 40.126 1.674 -0.243 1.00 0.00 H new ATOM 0 HE21 GLN A 51 39.722 3.552 -1.577 1.00 0.00 H new ATOM 0 HE22 GLN A 51 41.070 4.567 -2.098 1.00 0.00 H new ATOM 54 N PRO A 52 41.271 -2.402 1.796 1.00 0.00 N ATOM 55 CA PRO A 52 41.796 -3.740 2.084 1.00 0.00 C ATOM 56 C PRO A 52 42.322 -4.434 0.833 1.00 0.00 C ATOM 57 O PRO A 52 42.145 -3.944 -0.282 1.00 0.00 O ATOM 58 CB PRO A 52 40.582 -4.503 2.644 1.00 0.00 C ATOM 59 CG PRO A 52 39.544 -3.463 2.916 1.00 0.00 C ATOM 60 CD PRO A 52 39.811 -2.349 1.949 1.00 0.00 C ATOM 0 HA PRO A 52 42.640 -3.700 2.772 1.00 0.00 H new ATOM 0 HB2 PRO A 52 40.219 -5.241 1.929 1.00 0.00 H new ATOM 0 HB3 PRO A 52 40.844 -5.043 3.554 1.00 0.00 H new ATOM 0 HG2 PRO A 52 38.541 -3.867 2.778 1.00 0.00 H new ATOM 0 HG3 PRO A 52 39.606 -3.109 3.945 1.00 0.00 H new ATOM 0 HD2 PRO A 52 39.298 -2.504 1.000 1.00 0.00 H new ATOM 0 HD3 PRO A 52 39.479 -1.386 2.337 1.00 0.00 H new ATOM 68 N LEU A 53 42.971 -5.579 1.026 1.00 0.00 N ATOM 69 CA LEU A 53 43.523 -6.344 -0.086 1.00 0.00 C ATOM 70 C LEU A 53 44.494 -5.497 -0.904 1.00 0.00 C ATOM 71 O LEU A 53 44.593 -5.651 -2.121 1.00 0.00 O ATOM 72 CB LEU A 53 42.396 -6.865 -0.983 1.00 0.00 C ATOM 73 CG LEU A 53 42.396 -8.377 -1.209 1.00 0.00 C ATOM 74 CD1 LEU A 53 42.116 -9.112 0.093 1.00 0.00 C ATOM 75 CD2 LEU A 53 41.372 -8.757 -2.268 1.00 0.00 C ATOM 0 H LEU A 53 43.127 -5.997 1.943 1.00 0.00 H new ATOM 0 HA LEU A 53 44.071 -7.192 0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.441 -6.579 -0.544 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.463 -6.368 -1.951 1.00 0.00 H new ATOM 0 HG LEU A 53 43.384 -8.672 -1.563 1.00 0.00 H new ATOM 0 HD11 LEU A 53 42.120 -10.187 -0.088 1.00 0.00 H new ATOM 0 HD12 LEU A 53 42.886 -8.864 0.824 1.00 0.00 H new ATOM 0 HD13 LEU A 53 41.141 -8.812 0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 53 41.385 -9.837 -2.416 1.00 0.00 H new ATOM 0 HD22 LEU A 53 40.379 -8.448 -1.941 1.00 0.00 H new ATOM 0 HD23 LEU A 53 41.617 -8.259 -3.206 1.00 0.00 H new ATOM 87 N CYS A 54 45.204 -4.601 -0.228 1.00 0.00 N ATOM 88 CA CYS A 54 46.165 -3.729 -0.893 1.00 0.00 C ATOM 89 C CYS A 54 47.087 -3.059 0.122 1.00 0.00 C ATOM 90 O CYS A 54 47.033 -3.356 1.316 1.00 0.00 O ATOM 91 CB CYS A 54 45.431 -2.664 -1.713 1.00 0.00 C ATOM 92 SG CYS A 54 45.171 -3.114 -3.445 1.00 0.00 S ATOM 0 H CYS A 54 45.132 -4.459 0.780 1.00 0.00 H new ATOM 0 HA CYS A 54 46.773 -4.340 -1.560 1.00 0.00 H new ATOM 0 HB2 CYS A 54 44.464 -2.468 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 54 45.998 -1.734 -1.672 1.00 0.00 H new ATOM 0 HG CYS A 54 44.829 -4.366 -3.521 1.00 0.00 H new ATOM 98 N PHE A 55 47.930 -2.153 -0.361 1.00 0.00 N ATOM 99 CA PHE A 55 48.865 -1.435 0.497 1.00 0.00 C ATOM 100 C PHE A 55 48.994 0.016 0.049 1.00 0.00 C ATOM 101 O PHE A 55 48.826 0.325 -1.129 1.00 0.00 O ATOM 102 CB PHE A 55 50.235 -2.114 0.475 1.00 0.00 C ATOM 103 CG PHE A 55 50.297 -3.367 1.301 1.00 0.00 C ATOM 104 CD1 PHE A 55 50.244 -3.304 2.685 1.00 0.00 C ATOM 105 CD2 PHE A 55 50.406 -4.607 0.694 1.00 0.00 C ATOM 106 CE1 PHE A 55 50.300 -4.456 3.447 1.00 0.00 C ATOM 107 CE2 PHE A 55 50.462 -5.762 1.450 1.00 0.00 C ATOM 108 CZ PHE A 55 50.409 -5.687 2.829 1.00 0.00 C ATOM 0 H PHE A 55 47.985 -1.898 -1.347 1.00 0.00 H new ATOM 0 HA PHE A 55 48.479 -1.453 1.516 1.00 0.00 H new ATOM 0 HB2 PHE A 55 50.496 -2.355 -0.556 1.00 0.00 H new ATOM 0 HB3 PHE A 55 50.985 -1.412 0.838 1.00 0.00 H new ATOM 0 HD1 PHE A 55 50.158 -2.344 3.173 1.00 0.00 H new ATOM 0 HD2 PHE A 55 50.448 -4.672 -0.383 1.00 0.00 H new ATOM 0 HE1 PHE A 55 50.259 -4.394 4.524 1.00 0.00 H new ATOM 0 HE2 PHE A 55 50.547 -6.723 0.964 1.00 0.00 H new ATOM 0 HZ PHE A 55 50.453 -6.588 3.422 1.00 0.00 H new ATOM 118 N ASN A 56 49.289 0.904 0.993 1.00 0.00 N ATOM 119 CA ASN A 56 49.433 2.322 0.682 1.00 0.00 C ATOM 120 C ASN A 56 50.625 2.932 1.411 1.00 0.00 C ATOM 121 O ASN A 56 50.704 2.885 2.639 1.00 0.00 O ATOM 122 CB ASN A 56 48.157 3.078 1.057 1.00 0.00 C ATOM 123 CG ASN A 56 46.977 2.697 0.186 1.00 0.00 C ATOM 124 OD1 ASN A 56 47.144 2.132 -0.896 1.00 0.00 O ATOM 125 ND2 ASN A 56 45.772 3.006 0.653 1.00 0.00 N ATOM 0 H ASN A 56 49.432 0.669 1.975 1.00 0.00 H new ATOM 0 HA ASN A 56 49.606 2.411 -0.391 1.00 0.00 H new ATOM 0 HB2 ASN A 56 47.914 2.877 2.100 1.00 0.00 H new ATOM 0 HB3 ASN A 56 48.336 4.150 0.972 1.00 0.00 H new ATOM 0 HD21 ASN A 56 44.940 2.775 0.110 1.00 0.00 H new ATOM 0 HD22 ASN A 56 45.679 3.474 1.554 1.00 0.00 H new ATOM 132 N CYS A 57 51.545 3.515 0.648 1.00 0.00 N ATOM 133 CA CYS A 57 52.726 4.147 1.225 1.00 0.00 C ATOM 134 C CYS A 57 52.356 5.502 1.831 1.00 0.00 C ATOM 135 O CYS A 57 51.951 6.416 1.114 1.00 0.00 O ATOM 136 CB CYS A 57 53.811 4.320 0.158 1.00 0.00 C ATOM 137 SG CYS A 57 55.246 5.306 0.700 1.00 0.00 S ATOM 0 H CYS A 57 51.495 3.563 -0.370 1.00 0.00 H new ATOM 0 HA CYS A 57 53.116 3.505 2.015 1.00 0.00 H new ATOM 0 HB2 CYS A 57 54.159 3.335 -0.153 1.00 0.00 H new ATOM 0 HB3 CYS A 57 53.370 4.794 -0.719 1.00 0.00 H new ATOM 142 N PRO A 58 52.479 5.649 3.163 1.00 0.00 N ATOM 143 CA PRO A 58 52.144 6.899 3.855 1.00 0.00 C ATOM 144 C PRO A 58 53.124 8.029 3.553 1.00 0.00 C ATOM 145 O PRO A 58 52.848 9.192 3.850 1.00 0.00 O ATOM 146 CB PRO A 58 52.213 6.534 5.346 1.00 0.00 C ATOM 147 CG PRO A 58 52.327 5.047 5.400 1.00 0.00 C ATOM 148 CD PRO A 58 52.942 4.618 4.102 1.00 0.00 C ATOM 0 HA PRO A 58 51.170 7.270 3.535 1.00 0.00 H new ATOM 0 HB2 PRO A 58 53.069 7.009 5.825 1.00 0.00 H new ATOM 0 HB3 PRO A 58 51.323 6.877 5.873 1.00 0.00 H new ATOM 0 HG2 PRO A 58 52.944 4.736 6.243 1.00 0.00 H new ATOM 0 HG3 PRO A 58 51.348 4.588 5.535 1.00 0.00 H new ATOM 0 HD2 PRO A 58 54.030 4.585 4.162 1.00 0.00 H new ATOM 0 HD3 PRO A 58 52.609 3.623 3.806 1.00 0.00 H new ATOM 156 N ILE A 59 54.276 7.690 2.982 1.00 0.00 N ATOM 157 CA ILE A 59 55.287 8.694 2.673 1.00 0.00 C ATOM 158 C ILE A 59 54.948 9.475 1.404 1.00 0.00 C ATOM 159 O ILE A 59 54.909 10.705 1.423 1.00 0.00 O ATOM 160 CB ILE A 59 56.680 8.058 2.521 1.00 0.00 C ATOM 161 CG1 ILE A 59 57.003 7.185 3.735 1.00 0.00 C ATOM 162 CG2 ILE A 59 57.736 9.139 2.340 1.00 0.00 C ATOM 163 CD1 ILE A 59 56.879 5.702 3.462 1.00 0.00 C ATOM 0 H ILE A 59 54.531 6.736 2.726 1.00 0.00 H new ATOM 0 HA ILE A 59 55.299 9.387 3.514 1.00 0.00 H new ATOM 0 HB ILE A 59 56.680 7.424 1.634 1.00 0.00 H new ATOM 0 HG12 ILE A 59 58.018 7.401 4.068 1.00 0.00 H new ATOM 0 HG13 ILE A 59 56.335 7.453 4.553 1.00 0.00 H new ATOM 0 HG21 ILE A 59 58.717 8.675 2.234 1.00 0.00 H new ATOM 0 HG22 ILE A 59 57.511 9.721 1.446 1.00 0.00 H new ATOM 0 HG23 ILE A 59 57.737 9.796 3.210 1.00 0.00 H new ATOM 0 HD11 ILE A 59 57.122 5.144 4.366 1.00 0.00 H new ATOM 0 HD12 ILE A 59 55.858 5.472 3.158 1.00 0.00 H new ATOM 0 HD13 ILE A 59 57.567 5.420 2.665 1.00 0.00 H new ATOM 175 N CYS A 60 54.703 8.770 0.300 1.00 0.00 N ATOM 176 CA CYS A 60 54.372 9.439 -0.958 1.00 0.00 C ATOM 177 C CYS A 60 52.941 9.128 -1.408 1.00 0.00 C ATOM 178 O CYS A 60 52.489 9.629 -2.437 1.00 0.00 O ATOM 179 CB CYS A 60 55.371 9.053 -2.052 1.00 0.00 C ATOM 180 SG CYS A 60 55.167 7.365 -2.699 1.00 0.00 S ATOM 0 H CYS A 60 54.727 7.752 0.250 1.00 0.00 H new ATOM 0 HA CYS A 60 54.437 10.513 -0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 60 55.277 9.759 -2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 60 56.381 9.157 -1.657 1.00 0.00 H new ATOM 185 N ASP A 61 52.235 8.308 -0.631 1.00 0.00 N ATOM 186 CA ASP A 61 50.854 7.937 -0.942 1.00 0.00 C ATOM 187 C ASP A 61 50.797 6.864 -2.024 1.00 0.00 C ATOM 188 O ASP A 61 49.780 6.708 -2.700 1.00 0.00 O ATOM 189 CB ASP A 61 50.044 9.163 -1.381 1.00 0.00 C ATOM 190 CG ASP A 61 50.338 10.386 -0.534 1.00 0.00 C ATOM 191 OD1 ASP A 61 49.960 10.388 0.657 1.00 0.00 O ATOM 192 OD2 ASP A 61 50.945 11.342 -1.061 1.00 0.00 O ATOM 0 H ASP A 61 52.599 7.886 0.223 1.00 0.00 H new ATOM 0 HA ASP A 61 50.414 7.531 -0.031 1.00 0.00 H new ATOM 0 HB2 ASP A 61 50.265 9.386 -2.425 1.00 0.00 H new ATOM 0 HB3 ASP A 61 48.980 8.932 -1.323 1.00 0.00 H new ATOM 197 N LYS A 62 51.888 6.121 -2.182 1.00 0.00 N ATOM 198 CA LYS A 62 51.942 5.063 -3.182 1.00 0.00 C ATOM 199 C LYS A 62 50.917 3.977 -2.867 1.00 0.00 C ATOM 200 O LYS A 62 50.301 3.986 -1.802 1.00 0.00 O ATOM 201 CB LYS A 62 53.345 4.457 -3.251 1.00 0.00 C ATOM 202 CG LYS A 62 53.950 4.489 -4.645 1.00 0.00 C ATOM 203 CD LYS A 62 54.339 3.098 -5.120 1.00 0.00 C ATOM 204 CE LYS A 62 55.154 3.154 -6.403 1.00 0.00 C ATOM 205 NZ LYS A 62 55.520 1.794 -6.887 1.00 0.00 N ATOM 0 H LYS A 62 52.741 6.232 -1.634 1.00 0.00 H new ATOM 0 HA LYS A 62 51.704 5.499 -4.152 1.00 0.00 H new ATOM 0 HB2 LYS A 62 54.000 4.997 -2.567 1.00 0.00 H new ATOM 0 HB3 LYS A 62 53.304 3.424 -2.905 1.00 0.00 H new ATOM 0 HG2 LYS A 62 53.235 4.925 -5.342 1.00 0.00 H new ATOM 0 HG3 LYS A 62 54.829 5.133 -4.646 1.00 0.00 H new ATOM 0 HD2 LYS A 62 54.915 2.595 -4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 62 53.440 2.504 -5.285 1.00 0.00 H new ATOM 0 HE2 LYS A 62 54.583 3.672 -7.174 1.00 0.00 H new ATOM 0 HE3 LYS A 62 56.060 3.735 -6.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 56.075 1.875 -7.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 56.086 1.308 -6.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 54.655 1.248 -7.074 1.00 0.00 H new ATOM 219 N ILE A 63 50.730 3.049 -3.800 1.00 0.00 N ATOM 220 CA ILE A 63 49.770 1.969 -3.608 1.00 0.00 C ATOM 221 C ILE A 63 50.199 0.693 -4.331 1.00 0.00 C ATOM 222 O ILE A 63 50.697 0.740 -5.457 1.00 0.00 O ATOM 223 CB ILE A 63 48.372 2.378 -4.107 1.00 0.00 C ATOM 224 CG1 ILE A 63 47.944 3.701 -3.466 1.00 0.00 C ATOM 225 CG2 ILE A 63 47.356 1.284 -3.809 1.00 0.00 C ATOM 226 CD1 ILE A 63 46.565 4.160 -3.887 1.00 0.00 C ATOM 0 H ILE A 63 51.227 3.023 -4.690 1.00 0.00 H new ATOM 0 HA ILE A 63 49.734 1.771 -2.537 1.00 0.00 H new ATOM 0 HB ILE A 63 48.417 2.516 -5.187 1.00 0.00 H new ATOM 0 HG12 ILE A 63 47.967 3.594 -2.382 1.00 0.00 H new ATOM 0 HG13 ILE A 63 48.669 4.472 -3.725 1.00 0.00 H new ATOM 0 HG21 ILE A 63 46.374 1.591 -4.169 1.00 0.00 H new ATOM 0 HG22 ILE A 63 47.655 0.364 -4.311 1.00 0.00 H new ATOM 0 HG23 ILE A 63 47.311 1.113 -2.734 1.00 0.00 H new ATOM 0 HD11 ILE A 63 46.329 5.103 -3.394 1.00 0.00 H new ATOM 0 HD12 ILE A 63 46.542 4.300 -4.968 1.00 0.00 H new ATOM 0 HD13 ILE A 63 45.829 3.408 -3.603 1.00 0.00 H new ATOM 238 N PHE A 64 49.983 -0.445 -3.677 1.00 0.00 N ATOM 239 CA PHE A 64 50.323 -1.742 -4.251 1.00 0.00 C ATOM 240 C PHE A 64 49.293 -2.789 -3.837 1.00 0.00 C ATOM 241 O PHE A 64 48.580 -2.611 -2.850 1.00 0.00 O ATOM 242 CB PHE A 64 51.721 -2.205 -3.816 1.00 0.00 C ATOM 243 CG PHE A 64 52.624 -1.108 -3.322 1.00 0.00 C ATOM 244 CD1 PHE A 64 52.354 -0.449 -2.134 1.00 0.00 C ATOM 245 CD2 PHE A 64 53.752 -0.749 -4.042 1.00 0.00 C ATOM 246 CE1 PHE A 64 53.194 0.547 -1.672 1.00 0.00 C ATOM 247 CE2 PHE A 64 54.593 0.247 -3.588 1.00 0.00 C ATOM 248 CZ PHE A 64 54.314 0.896 -2.400 1.00 0.00 C ATOM 0 H PHE A 64 49.572 -0.494 -2.745 1.00 0.00 H new ATOM 0 HA PHE A 64 50.320 -1.629 -5.335 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.613 -2.950 -3.028 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.203 -2.701 -4.659 1.00 0.00 H new ATOM 0 HD1 PHE A 64 51.478 -0.716 -1.562 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.976 -1.255 -4.970 1.00 0.00 H new ATOM 0 HE1 PHE A 64 52.974 1.052 -0.743 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.468 0.519 -4.160 1.00 0.00 H new ATOM 0 HZ PHE A 64 54.971 1.675 -2.042 1.00 0.00 H new ATOM 258 N PRO A 65 49.202 -3.904 -4.582 1.00 0.00 N ATOM 259 CA PRO A 65 48.254 -4.980 -4.275 1.00 0.00 C ATOM 260 C PRO A 65 48.595 -5.691 -2.970 1.00 0.00 C ATOM 261 O PRO A 65 49.698 -5.548 -2.442 1.00 0.00 O ATOM 262 CB PRO A 65 48.398 -5.937 -5.461 1.00 0.00 C ATOM 263 CG PRO A 65 49.760 -5.670 -6.001 1.00 0.00 C ATOM 264 CD PRO A 65 50.016 -4.206 -5.772 1.00 0.00 C ATOM 0 HA PRO A 65 47.240 -4.604 -4.140 1.00 0.00 H new ATOM 0 HB2 PRO A 65 48.294 -6.975 -5.147 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.631 -5.753 -6.213 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.507 -6.281 -5.495 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.814 -5.914 -7.062 1.00 0.00 H new ATOM 0 HD2 PRO A 65 51.073 -4.004 -5.599 1.00 0.00 H new ATOM 0 HD3 PRO A 65 49.714 -3.605 -6.630 1.00 0.00 H new ATOM 272 N ALA A 66 47.639 -6.454 -2.452 1.00 0.00 N ATOM 273 CA ALA A 66 47.834 -7.184 -1.206 1.00 0.00 C ATOM 274 C ALA A 66 49.024 -8.136 -1.299 1.00 0.00 C ATOM 275 O ALA A 66 49.719 -8.375 -0.311 1.00 0.00 O ATOM 276 CB ALA A 66 46.571 -7.951 -0.841 1.00 0.00 C ATOM 0 H ALA A 66 46.721 -6.583 -2.877 1.00 0.00 H new ATOM 0 HA ALA A 66 48.048 -6.458 -0.422 1.00 0.00 H new ATOM 0 HB1 ALA A 66 46.731 -8.492 0.092 1.00 0.00 H new ATOM 0 HB2 ALA A 66 45.744 -7.252 -0.718 1.00 0.00 H new ATOM 0 HB3 ALA A 66 46.333 -8.659 -1.635 1.00 0.00 H new ATOM 282 N THR A 67 49.253 -8.677 -2.492 1.00 0.00 N ATOM 283 CA THR A 67 50.358 -9.601 -2.715 1.00 0.00 C ATOM 284 C THR A 67 51.685 -8.857 -2.853 1.00 0.00 C ATOM 285 O THR A 67 52.740 -9.476 -2.992 1.00 0.00 O ATOM 286 CB THR A 67 50.101 -10.442 -3.966 1.00 0.00 C ATOM 287 OG1 THR A 67 49.327 -9.719 -4.906 1.00 0.00 O ATOM 288 CG2 THR A 67 49.380 -11.741 -3.676 1.00 0.00 C ATOM 0 H THR A 67 48.687 -8.490 -3.320 1.00 0.00 H new ATOM 0 HA THR A 67 50.424 -10.257 -1.847 1.00 0.00 H new ATOM 0 HB THR A 67 51.088 -10.676 -4.365 1.00 0.00 H new ATOM 0 HG1 THR A 67 49.175 -10.273 -5.700 1.00 0.00 H new ATOM 0 HG21 THR A 67 49.229 -12.289 -4.606 1.00 0.00 H new ATOM 0 HG22 THR A 67 49.978 -12.344 -2.992 1.00 0.00 H new ATOM 0 HG23 THR A 67 48.413 -11.527 -3.220 1.00 0.00 H new ATOM 296 N GLU A 68 51.630 -7.529 -2.819 1.00 0.00 N ATOM 297 CA GLU A 68 52.828 -6.715 -2.947 1.00 0.00 C ATOM 298 C GLU A 68 53.349 -6.290 -1.577 1.00 0.00 C ATOM 299 O GLU A 68 54.035 -5.275 -1.453 1.00 0.00 O ATOM 300 CB GLU A 68 52.543 -5.484 -3.810 1.00 0.00 C ATOM 301 CG GLU A 68 53.224 -5.524 -5.170 1.00 0.00 C ATOM 302 CD GLU A 68 52.895 -6.781 -5.952 1.00 0.00 C ATOM 303 OE1 GLU A 68 53.410 -7.860 -5.587 1.00 0.00 O ATOM 304 OE2 GLU A 68 52.125 -6.687 -6.931 1.00 0.00 O ATOM 0 H GLU A 68 50.768 -6.996 -2.704 1.00 0.00 H new ATOM 0 HA GLU A 68 53.597 -7.316 -3.432 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.466 -5.393 -3.954 1.00 0.00 H new ATOM 0 HB3 GLU A 68 52.870 -4.592 -3.275 1.00 0.00 H new ATOM 0 HG2 GLU A 68 52.922 -4.651 -5.749 1.00 0.00 H new ATOM 0 HG3 GLU A 68 54.303 -5.458 -5.033 1.00 0.00 H new ATOM 311 N LYS A 69 53.027 -7.073 -0.550 1.00 0.00 N ATOM 312 CA LYS A 69 53.471 -6.773 0.805 1.00 0.00 C ATOM 313 C LYS A 69 54.990 -6.655 0.855 1.00 0.00 C ATOM 314 O LYS A 69 55.538 -5.827 1.586 1.00 0.00 O ATOM 315 CB LYS A 69 53.000 -7.861 1.774 1.00 0.00 C ATOM 316 CG LYS A 69 53.297 -9.273 1.296 1.00 0.00 C ATOM 317 CD LYS A 69 54.299 -9.971 2.202 1.00 0.00 C ATOM 318 CE LYS A 69 54.208 -11.484 2.075 1.00 0.00 C ATOM 319 NZ LYS A 69 52.975 -12.023 2.712 1.00 0.00 N ATOM 0 H LYS A 69 52.461 -7.918 -0.632 1.00 0.00 H new ATOM 0 HA LYS A 69 53.035 -5.820 1.105 1.00 0.00 H new ATOM 0 HB2 LYS A 69 53.478 -7.706 2.741 1.00 0.00 H new ATOM 0 HB3 LYS A 69 51.926 -7.757 1.929 1.00 0.00 H new ATOM 0 HG2 LYS A 69 52.372 -9.849 1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 69 53.687 -9.239 0.279 1.00 0.00 H new ATOM 0 HD2 LYS A 69 55.308 -9.644 1.950 1.00 0.00 H new ATOM 0 HD3 LYS A 69 54.119 -9.680 3.237 1.00 0.00 H new ATOM 0 HE2 LYS A 69 54.223 -11.761 1.021 1.00 0.00 H new ATOM 0 HE3 LYS A 69 55.084 -11.940 2.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 53.074 -13.049 2.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 52.832 -11.565 3.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 52.156 -11.832 2.100 1.00 0.00 H new ATOM 333 N GLN A 70 55.662 -7.484 0.065 1.00 0.00 N ATOM 334 CA GLN A 70 57.118 -7.472 0.007 1.00 0.00 C ATOM 335 C GLN A 70 57.613 -6.168 -0.602 1.00 0.00 C ATOM 336 O GLN A 70 58.570 -5.562 -0.116 1.00 0.00 O ATOM 337 CB GLN A 70 57.628 -8.660 -0.811 1.00 0.00 C ATOM 338 CG GLN A 70 59.140 -8.820 -0.773 1.00 0.00 C ATOM 339 CD GLN A 70 59.588 -9.883 0.210 1.00 0.00 C ATOM 340 OE1 GLN A 70 59.266 -11.062 0.060 1.00 0.00 O ATOM 341 NE2 GLN A 70 60.335 -9.470 1.228 1.00 0.00 N ATOM 0 H GLN A 70 55.221 -8.173 -0.544 1.00 0.00 H new ATOM 0 HA GLN A 70 57.505 -7.554 1.023 1.00 0.00 H new ATOM 0 HB2 GLN A 70 57.165 -9.573 -0.438 1.00 0.00 H new ATOM 0 HB3 GLN A 70 57.309 -8.541 -1.847 1.00 0.00 H new ATOM 0 HG2 GLN A 70 59.500 -9.077 -1.769 1.00 0.00 H new ATOM 0 HG3 GLN A 70 59.596 -7.867 -0.505 1.00 0.00 H new ATOM 0 HE21 GLN A 70 60.579 -8.483 1.314 1.00 0.00 H new ATOM 0 HE22 GLN A 70 60.665 -10.140 1.923 1.00 0.00 H new ATOM 350 N ILE A 71 56.946 -5.738 -1.664 1.00 0.00 N ATOM 351 CA ILE A 71 57.301 -4.499 -2.344 1.00 0.00 C ATOM 352 C ILE A 71 56.910 -3.293 -1.500 1.00 0.00 C ATOM 353 O ILE A 71 57.564 -2.251 -1.548 1.00 0.00 O ATOM 354 CB ILE A 71 56.622 -4.394 -3.725 1.00 0.00 C ATOM 355 CG1 ILE A 71 56.667 -5.740 -4.455 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.289 -3.311 -4.560 1.00 0.00 C ATOM 357 CD1 ILE A 71 58.038 -6.382 -4.475 1.00 0.00 C ATOM 0 H ILE A 71 56.153 -6.231 -2.075 1.00 0.00 H new ATOM 0 HA ILE A 71 58.381 -4.510 -2.488 1.00 0.00 H new ATOM 0 HB ILE A 71 55.577 -4.124 -3.575 1.00 0.00 H new ATOM 0 HG12 ILE A 71 55.964 -6.424 -3.980 1.00 0.00 H new ATOM 0 HG13 ILE A 71 56.329 -5.597 -5.481 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.800 -3.248 -5.532 1.00 0.00 H new ATOM 0 HG22 ILE A 71 57.204 -2.353 -4.048 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.342 -3.556 -4.699 1.00 0.00 H new ATOM 0 HD11 ILE A 71 57.988 -7.331 -5.009 1.00 0.00 H new ATOM 0 HD12 ILE A 71 58.743 -5.719 -4.977 1.00 0.00 H new ATOM 0 HD13 ILE A 71 58.372 -6.559 -3.453 1.00 0.00 H new ATOM 369 N PHE A 72 55.840 -3.442 -0.726 1.00 0.00 N ATOM 370 CA PHE A 72 55.361 -2.367 0.134 1.00 0.00 C ATOM 371 C PHE A 72 56.368 -2.081 1.245 1.00 0.00 C ATOM 372 O PHE A 72 56.570 -0.929 1.634 1.00 0.00 O ATOM 373 CB PHE A 72 54.001 -2.737 0.736 1.00 0.00 C ATOM 374 CG PHE A 72 53.519 -1.775 1.787 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.560 -0.408 1.565 1.00 0.00 C ATOM 376 CD2 PHE A 72 53.024 -2.240 2.995 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.118 0.478 2.530 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.580 -1.360 3.963 1.00 0.00 C ATOM 379 CZ PHE A 72 52.627 0.001 3.729 1.00 0.00 C ATOM 0 H PHE A 72 55.288 -4.298 -0.677 1.00 0.00 H new ATOM 0 HA PHE A 72 55.246 -1.467 -0.470 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.262 -2.787 -0.064 1.00 0.00 H new ATOM 0 HB3 PHE A 72 54.067 -3.734 1.172 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.941 -0.030 0.628 1.00 0.00 H new ATOM 0 HD2 PHE A 72 52.985 -3.303 3.182 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.157 1.542 2.346 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.197 -1.735 4.901 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.280 0.691 4.484 1.00 0.00 H new ATOM 389 N GLU A 73 57.005 -3.136 1.744 1.00 0.00 N ATOM 390 CA GLU A 73 57.995 -2.997 2.800 1.00 0.00 C ATOM 391 C GLU A 73 59.284 -2.431 2.231 1.00 0.00 C ATOM 392 O GLU A 73 59.953 -1.616 2.864 1.00 0.00 O ATOM 393 CB GLU A 73 58.262 -4.349 3.465 1.00 0.00 C ATOM 394 CG GLU A 73 57.038 -4.950 4.135 1.00 0.00 C ATOM 395 CD GLU A 73 57.156 -4.982 5.646 1.00 0.00 C ATOM 396 OE1 GLU A 73 58.294 -5.092 6.150 1.00 0.00 O ATOM 397 OE2 GLU A 73 56.112 -4.899 6.326 1.00 0.00 O ATOM 0 H GLU A 73 56.851 -4.095 1.432 1.00 0.00 H new ATOM 0 HA GLU A 73 57.608 -2.311 3.554 1.00 0.00 H new ATOM 0 HB2 GLU A 73 58.634 -5.046 2.714 1.00 0.00 H new ATOM 0 HB3 GLU A 73 59.051 -4.230 4.208 1.00 0.00 H new ATOM 0 HG2 GLU A 73 56.156 -4.374 3.855 1.00 0.00 H new ATOM 0 HG3 GLU A 73 56.887 -5.964 3.765 1.00 0.00 H new ATOM 404 N ASP A 74 59.617 -2.866 1.022 1.00 0.00 N ATOM 405 CA ASP A 74 60.819 -2.398 0.354 1.00 0.00 C ATOM 406 C ASP A 74 60.659 -0.943 -0.069 1.00 0.00 C ATOM 407 O ASP A 74 61.576 -0.132 0.075 1.00 0.00 O ATOM 408 CB ASP A 74 61.130 -3.270 -0.864 1.00 0.00 C ATOM 409 CG ASP A 74 61.769 -4.590 -0.481 1.00 0.00 C ATOM 410 OD1 ASP A 74 61.249 -5.258 0.437 1.00 0.00 O ATOM 411 OD2 ASP A 74 62.791 -4.957 -1.099 1.00 0.00 O ATOM 0 H ASP A 74 59.071 -3.541 0.487 1.00 0.00 H new ATOM 0 HA ASP A 74 61.651 -2.470 1.054 1.00 0.00 H new ATOM 0 HB2 ASP A 74 60.209 -3.461 -1.415 1.00 0.00 H new ATOM 0 HB3 ASP A 74 61.796 -2.728 -1.535 1.00 0.00 H new ATOM 416 N HIS A 75 59.478 -0.620 -0.586 1.00 0.00 N ATOM 417 CA HIS A 75 59.182 0.734 -1.027 1.00 0.00 C ATOM 418 C HIS A 75 59.351 1.715 0.124 1.00 0.00 C ATOM 419 O HIS A 75 60.107 2.682 0.026 1.00 0.00 O ATOM 420 CB HIS A 75 57.761 0.808 -1.583 1.00 0.00 C ATOM 421 CG HIS A 75 57.365 2.186 -2.002 1.00 0.00 C ATOM 422 ND1 HIS A 75 57.136 2.560 -3.308 1.00 0.00 N ATOM 423 CD2 HIS A 75 57.165 3.297 -1.252 1.00 0.00 C ATOM 424 CE1 HIS A 75 56.815 3.861 -3.309 1.00 0.00 C ATOM 425 NE2 HIS A 75 56.821 4.347 -2.085 1.00 0.00 N ATOM 0 H HIS A 75 58.710 -1.280 -0.709 1.00 0.00 H new ATOM 0 HA HIS A 75 59.882 1.004 -1.818 1.00 0.00 H new ATOM 0 HB2 HIS A 75 57.677 0.137 -2.438 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.063 0.450 -0.827 1.00 0.00 H new ATOM 0 HD1 HIS A 75 57.199 1.955 -4.127 1.00 0.00 H new ATOM 0 HD2 HIS A 75 57.259 3.354 -0.178 1.00 0.00 H new ATOM 0 HE1 HIS A 75 56.583 4.434 -4.195 1.00 0.00 H new ATOM 433 N VAL A 76 58.655 1.447 1.221 1.00 0.00 N ATOM 434 CA VAL A 76 58.743 2.293 2.402 1.00 0.00 C ATOM 435 C VAL A 76 60.180 2.333 2.901 1.00 0.00 C ATOM 436 O VAL A 76 60.682 3.372 3.339 1.00 0.00 O ATOM 437 CB VAL A 76 57.825 1.781 3.530 1.00 0.00 C ATOM 438 CG1 VAL A 76 57.888 2.701 4.740 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.394 1.641 3.029 1.00 0.00 C ATOM 0 H VAL A 76 58.024 0.651 1.317 1.00 0.00 H new ATOM 0 HA VAL A 76 58.417 3.295 2.122 1.00 0.00 H new ATOM 0 HB VAL A 76 58.178 0.797 3.839 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.232 2.319 5.522 1.00 0.00 H new ATOM 0 HG12 VAL A 76 58.911 2.742 5.113 1.00 0.00 H new ATOM 0 HG13 VAL A 76 57.566 3.702 4.453 1.00 0.00 H new ATOM 0 HG21 VAL A 76 55.759 1.279 3.838 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.031 2.611 2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.366 0.933 2.201 1.00 0.00 H new ATOM 449 N PHE A 77 60.847 1.188 2.806 1.00 0.00 N ATOM 450 CA PHE A 77 62.236 1.075 3.223 1.00 0.00 C ATOM 451 C PHE A 77 63.080 2.113 2.501 1.00 0.00 C ATOM 452 O PHE A 77 64.034 2.653 3.061 1.00 0.00 O ATOM 453 CB PHE A 77 62.771 -0.328 2.937 1.00 0.00 C ATOM 454 CG PHE A 77 64.112 -0.596 3.559 1.00 0.00 C ATOM 455 CD1 PHE A 77 64.222 -0.843 4.918 1.00 0.00 C ATOM 456 CD2 PHE A 77 65.262 -0.601 2.786 1.00 0.00 C ATOM 457 CE1 PHE A 77 65.453 -1.090 5.494 1.00 0.00 C ATOM 458 CE2 PHE A 77 66.496 -0.846 3.356 1.00 0.00 C ATOM 459 CZ PHE A 77 66.592 -1.092 4.712 1.00 0.00 C ATOM 0 H PHE A 77 60.445 0.324 2.443 1.00 0.00 H new ATOM 0 HA PHE A 77 62.292 1.253 4.297 1.00 0.00 H new ATOM 0 HB2 PHE A 77 62.055 -1.063 3.305 1.00 0.00 H new ATOM 0 HB3 PHE A 77 62.845 -0.467 1.858 1.00 0.00 H new ATOM 0 HD1 PHE A 77 63.335 -0.842 5.534 1.00 0.00 H new ATOM 0 HD2 PHE A 77 65.193 -0.411 1.725 1.00 0.00 H new ATOM 0 HE1 PHE A 77 65.525 -1.281 6.554 1.00 0.00 H new ATOM 0 HE2 PHE A 77 67.385 -0.845 2.742 1.00 0.00 H new ATOM 0 HZ PHE A 77 67.555 -1.285 5.160 1.00 0.00 H new ATOM 469 N CYS A 78 62.713 2.398 1.255 1.00 0.00 N ATOM 470 CA CYS A 78 63.433 3.385 0.470 1.00 0.00 C ATOM 471 C CYS A 78 63.280 4.758 1.093 1.00 0.00 C ATOM 472 O CYS A 78 64.263 5.469 1.302 1.00 0.00 O ATOM 473 CB CYS A 78 62.946 3.390 -0.982 1.00 0.00 C ATOM 474 SG CYS A 78 64.160 2.772 -2.170 1.00 0.00 S ATOM 0 H CYS A 78 61.927 1.961 0.774 1.00 0.00 H new ATOM 0 HA CYS A 78 64.490 3.120 0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 78 62.043 2.784 -1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 78 62.669 4.408 -1.258 1.00 0.00 H new ATOM 0 HG CYS A 78 63.655 2.813 -3.367 1.00 0.00 H new ATOM 480 N HIS A 79 62.049 5.113 1.429 1.00 0.00 N ATOM 481 CA HIS A 79 61.791 6.387 2.078 1.00 0.00 C ATOM 482 C HIS A 79 62.524 6.425 3.414 1.00 0.00 C ATOM 483 O HIS A 79 62.744 7.492 3.988 1.00 0.00 O ATOM 484 CB HIS A 79 60.294 6.589 2.309 1.00 0.00 C ATOM 485 CG HIS A 79 59.511 6.817 1.056 1.00 0.00 C ATOM 486 ND1 HIS A 79 59.441 8.025 0.398 1.00 0.00 N ATOM 487 CD2 HIS A 79 58.732 5.962 0.351 1.00 0.00 C ATOM 488 CE1 HIS A 79 58.634 7.870 -0.661 1.00 0.00 C ATOM 489 NE2 HIS A 79 58.176 6.635 -0.734 1.00 0.00 N ATOM 0 H HIS A 79 61.220 4.542 1.264 1.00 0.00 H new ATOM 0 HA HIS A 79 62.149 7.188 1.431 1.00 0.00 H new ATOM 0 HB2 HIS A 79 59.894 5.714 2.821 1.00 0.00 H new ATOM 0 HB3 HIS A 79 60.151 7.440 2.975 1.00 0.00 H new ATOM 0 HD1 HIS A 79 59.918 8.885 0.669 1.00 0.00 H new ATOM 0 HD2 HIS A 79 58.568 4.922 0.592 1.00 0.00 H new ATOM 0 HE1 HIS A 79 58.391 8.654 -1.363 1.00 0.00 H new ATOM 497 N SER A 80 62.901 5.240 3.901 1.00 0.00 N ATOM 498 CA SER A 80 63.611 5.125 5.168 1.00 0.00 C ATOM 499 C SER A 80 65.077 5.517 5.021 1.00 0.00 C ATOM 500 O SER A 80 65.758 5.784 6.010 1.00 0.00 O ATOM 501 CB SER A 80 63.504 3.698 5.711 1.00 0.00 C ATOM 502 OG SER A 80 62.220 3.153 5.462 1.00 0.00 O ATOM 0 H SER A 80 62.725 4.350 3.434 1.00 0.00 H new ATOM 0 HA SER A 80 63.145 5.813 5.873 1.00 0.00 H new ATOM 0 HB2 SER A 80 64.265 3.071 5.247 1.00 0.00 H new ATOM 0 HB3 SER A 80 63.701 3.698 6.783 1.00 0.00 H new ATOM 0 HG SER A 80 61.924 3.411 4.564 1.00 0.00 H new ATOM 508 N LEU A 81 65.561 5.542 3.785 1.00 0.00 N ATOM 509 CA LEU A 81 66.947 5.894 3.519 1.00 0.00 C ATOM 510 C LEU A 81 67.171 7.398 3.642 1.00 0.00 C ATOM 511 O LEU A 81 66.736 8.172 2.790 1.00 0.00 O ATOM 512 CB LEU A 81 67.350 5.412 2.133 1.00 0.00 C ATOM 513 CG LEU A 81 67.110 3.926 1.910 1.00 0.00 C ATOM 514 CD1 LEU A 81 66.806 3.647 0.446 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.311 3.115 2.374 1.00 0.00 C ATOM 0 H LEU A 81 65.013 5.323 2.953 1.00 0.00 H new ATOM 0 HA LEU A 81 67.571 5.402 4.265 1.00 0.00 H new ATOM 0 HB2 LEU A 81 66.794 5.977 1.385 1.00 0.00 H new ATOM 0 HB3 LEU A 81 68.407 5.628 1.975 1.00 0.00 H new ATOM 0 HG LEU A 81 66.245 3.625 2.501 1.00 0.00 H new ATOM 0 HD11 LEU A 81 66.637 2.579 0.306 1.00 0.00 H new ATOM 0 HD12 LEU A 81 65.913 4.197 0.148 1.00 0.00 H new ATOM 0 HD13 LEU A 81 67.649 3.964 -0.168 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.121 2.055 2.207 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.194 3.418 1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.480 3.290 3.437 1.00 0.00 H new TER 527 LEU A 81 HETATM 528 ZN ZN A 101 56.302 6.039 -1.211 1.00 0.00 ZN