USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=4 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= -0.843 K(o=-0.84,f=-4.3!) USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : A 54 CYS SG : rot 180:sc= -0.0506 USER MOD Single : A 56 ASN : amide:sc= -1.99 K(o=-2,f=-11!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0669 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 GLN : amide:sc= 0.074 X(o=0.074,f=-0.033) USER MOD Single : A 78 CYS SG : rot 180:sc= -0.015 USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 49 37.348 -0.461 11.912 1.00 0.00 N ATOM 2 CA GLN A 49 37.145 -1.687 11.096 1.00 0.00 C ATOM 3 C GLN A 49 37.413 -1.417 9.618 1.00 0.00 C ATOM 4 O GLN A 49 37.715 -0.288 9.228 1.00 0.00 O ATOM 5 CB GLN A 49 35.708 -2.172 11.295 1.00 0.00 C ATOM 6 CG GLN A 49 35.606 -3.456 12.103 1.00 0.00 C ATOM 7 CD GLN A 49 36.242 -3.334 13.474 1.00 0.00 C ATOM 8 OE1 GLN A 49 37.437 -3.065 13.595 1.00 0.00 O ATOM 9 NE2 GLN A 49 35.443 -3.533 14.516 1.00 0.00 N ATOM 0 HA GLN A 49 37.848 -2.454 11.420 1.00 0.00 H new ATOM 0 HB2 GLN A 49 35.136 -1.391 11.796 1.00 0.00 H new ATOM 0 HB3 GLN A 49 35.248 -2.329 10.319 1.00 0.00 H new ATOM 0 HG2 GLN A 49 34.556 -3.727 12.216 1.00 0.00 H new ATOM 0 HG3 GLN A 49 36.087 -4.266 11.554 1.00 0.00 H new ATOM 0 HE21 GLN A 49 34.458 -3.754 14.369 1.00 0.00 H new ATOM 0 HE22 GLN A 49 35.814 -3.465 15.464 1.00 0.00 H new ATOM 20 N MET A 50 37.300 -2.459 8.801 1.00 0.00 N ATOM 21 CA MET A 50 37.529 -2.334 7.366 1.00 0.00 C ATOM 22 C MET A 50 38.965 -1.908 7.078 1.00 0.00 C ATOM 23 O MET A 50 39.590 -1.215 7.881 1.00 0.00 O ATOM 24 CB MET A 50 36.553 -1.325 6.756 1.00 0.00 C ATOM 25 CG MET A 50 35.280 -1.957 6.221 1.00 0.00 C ATOM 26 SD MET A 50 35.332 -2.220 4.438 1.00 0.00 S ATOM 27 CE MET A 50 34.329 -0.851 3.864 1.00 0.00 C ATOM 0 H MET A 50 37.051 -3.399 9.108 1.00 0.00 H new ATOM 0 HA MET A 50 37.361 -3.311 6.912 1.00 0.00 H new ATOM 0 HB2 MET A 50 36.291 -0.584 7.511 1.00 0.00 H new ATOM 0 HB3 MET A 50 37.052 -0.793 5.946 1.00 0.00 H new ATOM 0 HG2 MET A 50 35.115 -2.912 6.721 1.00 0.00 H new ATOM 0 HG3 MET A 50 34.431 -1.318 6.466 1.00 0.00 H new ATOM 0 HE1 MET A 50 34.266 -0.877 2.776 1.00 0.00 H new ATOM 0 HE2 MET A 50 33.328 -0.931 4.287 1.00 0.00 H new ATOM 0 HE3 MET A 50 34.782 0.089 4.179 1.00 0.00 H new ATOM 37 N GLN A 51 39.483 -2.328 5.929 1.00 0.00 N ATOM 38 CA GLN A 51 40.846 -1.990 5.536 1.00 0.00 C ATOM 39 C GLN A 51 40.999 -2.026 4.017 1.00 0.00 C ATOM 40 O GLN A 51 40.428 -2.888 3.349 1.00 0.00 O ATOM 41 CB GLN A 51 41.839 -2.956 6.184 1.00 0.00 C ATOM 42 CG GLN A 51 41.503 -4.420 5.951 1.00 0.00 C ATOM 43 CD GLN A 51 42.613 -5.351 6.394 1.00 0.00 C ATOM 44 OE1 GLN A 51 43.536 -4.945 7.100 1.00 0.00 O ATOM 45 NE2 GLN A 51 42.530 -6.611 5.979 1.00 0.00 N ATOM 0 H GLN A 51 38.980 -2.903 5.253 1.00 0.00 H new ATOM 0 HA GLN A 51 41.057 -0.978 5.880 1.00 0.00 H new ATOM 0 HB2 GLN A 51 42.837 -2.754 5.794 1.00 0.00 H new ATOM 0 HB3 GLN A 51 41.871 -2.765 7.257 1.00 0.00 H new ATOM 0 HG2 GLN A 51 40.589 -4.669 6.489 1.00 0.00 H new ATOM 0 HG3 GLN A 51 41.302 -4.579 4.891 1.00 0.00 H new ATOM 0 HE21 GLN A 51 41.747 -6.905 5.395 1.00 0.00 H new ATOM 0 HE22 GLN A 51 43.249 -7.284 6.245 1.00 0.00 H new ATOM 54 N PRO A 52 41.778 -1.089 3.446 1.00 0.00 N ATOM 55 CA PRO A 52 42.000 -1.024 1.997 1.00 0.00 C ATOM 56 C PRO A 52 42.510 -2.345 1.433 1.00 0.00 C ATOM 57 O PRO A 52 42.788 -3.285 2.178 1.00 0.00 O ATOM 58 CB PRO A 52 43.063 0.067 1.843 1.00 0.00 C ATOM 59 CG PRO A 52 42.924 0.910 3.064 1.00 0.00 C ATOM 60 CD PRO A 52 42.500 -0.021 4.163 1.00 0.00 C ATOM 0 HA PRO A 52 41.078 -0.816 1.454 1.00 0.00 H new ATOM 0 HB2 PRO A 52 44.062 -0.362 1.770 1.00 0.00 H new ATOM 0 HB3 PRO A 52 42.901 0.652 0.938 1.00 0.00 H new ATOM 0 HG2 PRO A 52 43.866 1.400 3.309 1.00 0.00 H new ATOM 0 HG3 PRO A 52 42.185 1.697 2.913 1.00 0.00 H new ATOM 0 HD2 PRO A 52 43.357 -0.413 4.711 1.00 0.00 H new ATOM 0 HD3 PRO A 52 41.860 0.480 4.889 1.00 0.00 H new ATOM 68 N LEU A 53 42.633 -2.409 0.111 1.00 0.00 N ATOM 69 CA LEU A 53 43.110 -3.612 -0.557 1.00 0.00 C ATOM 70 C LEU A 53 44.424 -3.346 -1.287 1.00 0.00 C ATOM 71 O LEU A 53 44.742 -4.009 -2.273 1.00 0.00 O ATOM 72 CB LEU A 53 42.059 -4.126 -1.542 1.00 0.00 C ATOM 73 CG LEU A 53 42.201 -5.601 -1.933 1.00 0.00 C ATOM 74 CD1 LEU A 53 40.877 -6.331 -1.764 1.00 0.00 C ATOM 75 CD2 LEU A 53 42.703 -5.729 -3.364 1.00 0.00 C ATOM 0 H LEU A 53 42.408 -1.639 -0.519 1.00 0.00 H new ATOM 0 HA LEU A 53 43.286 -4.373 0.203 1.00 0.00 H new ATOM 0 HB2 LEU A 53 41.071 -3.975 -1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 53 42.105 -3.520 -2.447 1.00 0.00 H new ATOM 0 HG LEU A 53 42.933 -6.062 -1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 53 40.999 -7.377 -2.047 1.00 0.00 H new ATOM 0 HD12 LEU A 53 40.559 -6.271 -0.723 1.00 0.00 H new ATOM 0 HD13 LEU A 53 40.123 -5.869 -2.401 1.00 0.00 H new ATOM 0 HD21 LEU A 53 42.798 -6.783 -3.623 1.00 0.00 H new ATOM 0 HD22 LEU A 53 41.996 -5.250 -4.042 1.00 0.00 H new ATOM 0 HD23 LEU A 53 43.676 -5.245 -3.453 1.00 0.00 H new ATOM 87 N CYS A 54 45.182 -2.370 -0.796 1.00 0.00 N ATOM 88 CA CYS A 54 46.462 -2.013 -1.401 1.00 0.00 C ATOM 89 C CYS A 54 47.092 -0.828 -0.675 1.00 0.00 C ATOM 90 O CYS A 54 46.389 0.051 -0.176 1.00 0.00 O ATOM 91 CB CYS A 54 46.276 -1.675 -2.883 1.00 0.00 C ATOM 92 SG CYS A 54 44.874 -0.585 -3.221 1.00 0.00 S ATOM 0 H CYS A 54 44.932 -1.811 0.020 1.00 0.00 H new ATOM 0 HA CYS A 54 47.129 -2.871 -1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 54 47.186 -1.204 -3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 54 46.145 -2.601 -3.442 1.00 0.00 H new ATOM 0 HG CYS A 54 44.801 -0.356 -4.499 1.00 0.00 H new ATOM 98 N PHE A 55 48.419 -0.808 -0.622 1.00 0.00 N ATOM 99 CA PHE A 55 49.143 0.271 0.039 1.00 0.00 C ATOM 100 C PHE A 55 49.860 1.144 -0.984 1.00 0.00 C ATOM 101 O PHE A 55 50.337 0.653 -2.007 1.00 0.00 O ATOM 102 CB PHE A 55 50.151 -0.300 1.037 1.00 0.00 C ATOM 103 CG PHE A 55 49.512 -0.971 2.219 1.00 0.00 C ATOM 104 CD1 PHE A 55 49.016 -0.221 3.275 1.00 0.00 C ATOM 105 CD2 PHE A 55 49.407 -2.352 2.276 1.00 0.00 C ATOM 106 CE1 PHE A 55 48.429 -0.837 4.364 1.00 0.00 C ATOM 107 CE2 PHE A 55 48.819 -2.972 3.361 1.00 0.00 C ATOM 108 CZ PHE A 55 48.329 -2.214 4.407 1.00 0.00 C ATOM 0 H PHE A 55 49.016 -1.528 -1.029 1.00 0.00 H new ATOM 0 HA PHE A 55 48.422 0.887 0.577 1.00 0.00 H new ATOM 0 HB2 PHE A 55 50.791 -1.018 0.524 1.00 0.00 H new ATOM 0 HB3 PHE A 55 50.795 0.505 1.391 1.00 0.00 H new ATOM 0 HD1 PHE A 55 49.089 0.856 3.246 1.00 0.00 H new ATOM 0 HD2 PHE A 55 49.790 -2.950 1.462 1.00 0.00 H new ATOM 0 HE1 PHE A 55 48.049 -0.242 5.181 1.00 0.00 H new ATOM 0 HE2 PHE A 55 48.742 -4.049 3.392 1.00 0.00 H new ATOM 0 HZ PHE A 55 47.869 -2.697 5.256 1.00 0.00 H new ATOM 118 N ASN A 56 49.931 2.441 -0.705 1.00 0.00 N ATOM 119 CA ASN A 56 50.589 3.378 -1.606 1.00 0.00 C ATOM 120 C ASN A 56 51.744 4.092 -0.910 1.00 0.00 C ATOM 121 O ASN A 56 51.602 4.572 0.215 1.00 0.00 O ATOM 122 CB ASN A 56 49.583 4.405 -2.129 1.00 0.00 C ATOM 123 CG ASN A 56 48.359 3.754 -2.742 1.00 0.00 C ATOM 124 OD1 ASN A 56 48.139 2.552 -2.591 1.00 0.00 O ATOM 125 ND2 ASN A 56 47.554 4.548 -3.439 1.00 0.00 N ATOM 0 H ASN A 56 49.542 2.866 0.136 1.00 0.00 H new ATOM 0 HA ASN A 56 50.992 2.810 -2.445 1.00 0.00 H new ATOM 0 HB2 ASN A 56 49.274 5.056 -1.311 1.00 0.00 H new ATOM 0 HB3 ASN A 56 50.067 5.037 -2.874 1.00 0.00 H new ATOM 0 HD21 ASN A 56 46.714 4.167 -3.875 1.00 0.00 H new ATOM 0 HD22 ASN A 56 47.776 5.539 -3.538 1.00 0.00 H new ATOM 132 N CYS A 57 52.885 4.161 -1.589 1.00 0.00 N ATOM 133 CA CYS A 57 54.063 4.820 -1.038 1.00 0.00 C ATOM 134 C CYS A 57 53.892 6.340 -1.077 1.00 0.00 C ATOM 135 O CYS A 57 53.812 6.931 -2.153 1.00 0.00 O ATOM 136 CB CYS A 57 55.312 4.408 -1.821 1.00 0.00 C ATOM 137 SG CYS A 57 56.809 5.365 -1.411 1.00 0.00 S ATOM 0 H CYS A 57 53.018 3.769 -2.521 1.00 0.00 H new ATOM 0 HA CYS A 57 54.181 4.511 0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 57 55.509 3.352 -1.637 1.00 0.00 H new ATOM 0 HB3 CYS A 57 55.109 4.513 -2.887 1.00 0.00 H new ATOM 142 N PRO A 58 53.828 6.996 0.095 1.00 0.00 N ATOM 143 CA PRO A 58 53.659 8.450 0.179 1.00 0.00 C ATOM 144 C PRO A 58 54.899 9.216 -0.273 1.00 0.00 C ATOM 145 O PRO A 58 54.832 10.418 -0.529 1.00 0.00 O ATOM 146 CB PRO A 58 53.396 8.712 1.671 1.00 0.00 C ATOM 147 CG PRO A 58 53.179 7.370 2.291 1.00 0.00 C ATOM 148 CD PRO A 58 53.905 6.383 1.428 1.00 0.00 C ATOM 0 HA PRO A 58 52.856 8.789 -0.476 1.00 0.00 H new ATOM 0 HB2 PRO A 58 54.241 9.223 2.132 1.00 0.00 H new ATOM 0 HB3 PRO A 58 52.523 9.351 1.807 1.00 0.00 H new ATOM 0 HG2 PRO A 58 53.560 7.348 3.312 1.00 0.00 H new ATOM 0 HG3 PRO A 58 52.116 7.133 2.342 1.00 0.00 H new ATOM 0 HD2 PRO A 58 54.937 6.246 1.751 1.00 0.00 H new ATOM 0 HD3 PRO A 58 53.431 5.402 1.450 1.00 0.00 H new ATOM 156 N ILE A 59 56.033 8.525 -0.357 1.00 0.00 N ATOM 157 CA ILE A 59 57.278 9.165 -0.762 1.00 0.00 C ATOM 158 C ILE A 59 57.305 9.457 -2.262 1.00 0.00 C ATOM 159 O ILE A 59 57.545 10.594 -2.669 1.00 0.00 O ATOM 160 CB ILE A 59 58.499 8.305 -0.384 1.00 0.00 C ATOM 161 CG1 ILE A 59 58.452 7.940 1.102 1.00 0.00 C ATOM 162 CG2 ILE A 59 59.788 9.043 -0.714 1.00 0.00 C ATOM 163 CD1 ILE A 59 58.425 6.448 1.357 1.00 0.00 C ATOM 0 H ILE A 59 56.114 7.529 -0.151 1.00 0.00 H new ATOM 0 HA ILE A 59 57.330 10.112 -0.224 1.00 0.00 H new ATOM 0 HB ILE A 59 58.472 7.384 -0.966 1.00 0.00 H new ATOM 0 HG12 ILE A 59 59.320 8.370 1.601 1.00 0.00 H new ATOM 0 HG13 ILE A 59 57.569 8.393 1.552 1.00 0.00 H new ATOM 0 HG21 ILE A 59 60.642 8.423 -0.441 1.00 0.00 H new ATOM 0 HG22 ILE A 59 59.821 9.257 -1.782 1.00 0.00 H new ATOM 0 HG23 ILE A 59 59.825 9.978 -0.155 1.00 0.00 H new ATOM 0 HD11 ILE A 59 58.392 6.263 2.431 1.00 0.00 H new ATOM 0 HD12 ILE A 59 57.542 6.014 0.887 1.00 0.00 H new ATOM 0 HD13 ILE A 59 59.321 5.991 0.937 1.00 0.00 H new ATOM 175 N CYS A 60 57.059 8.440 -3.086 1.00 0.00 N ATOM 176 CA CYS A 60 57.065 8.631 -4.536 1.00 0.00 C ATOM 177 C CYS A 60 55.687 8.368 -5.153 1.00 0.00 C ATOM 178 O CYS A 60 55.504 8.528 -6.359 1.00 0.00 O ATOM 179 CB CYS A 60 58.120 7.740 -5.193 1.00 0.00 C ATOM 180 SG CYS A 60 57.672 5.979 -5.277 1.00 0.00 S ATOM 0 H CYS A 60 56.856 7.488 -2.781 1.00 0.00 H new ATOM 0 HA CYS A 60 57.317 9.675 -4.724 1.00 0.00 H new ATOM 0 HB2 CYS A 60 58.306 8.103 -6.204 1.00 0.00 H new ATOM 0 HB3 CYS A 60 59.055 7.838 -4.642 1.00 0.00 H new ATOM 185 N ASP A 61 54.721 7.976 -4.319 1.00 0.00 N ATOM 186 CA ASP A 61 53.354 7.705 -4.775 1.00 0.00 C ATOM 187 C ASP A 61 53.219 6.303 -5.366 1.00 0.00 C ATOM 188 O ASP A 61 52.328 6.050 -6.177 1.00 0.00 O ATOM 189 CB ASP A 61 52.905 8.749 -5.803 1.00 0.00 C ATOM 190 CG ASP A 61 51.395 8.854 -5.898 1.00 0.00 C ATOM 191 OD1 ASP A 61 50.719 8.630 -4.873 1.00 0.00 O ATOM 192 OD2 ASP A 61 50.891 9.162 -6.999 1.00 0.00 O ATOM 0 H ASP A 61 54.861 7.838 -3.318 1.00 0.00 H new ATOM 0 HA ASP A 61 52.708 7.766 -3.899 1.00 0.00 H new ATOM 0 HB2 ASP A 61 53.318 9.721 -5.534 1.00 0.00 H new ATOM 0 HB3 ASP A 61 53.311 8.490 -6.781 1.00 0.00 H new ATOM 197 N LYS A 62 54.096 5.393 -4.954 1.00 0.00 N ATOM 198 CA LYS A 62 54.048 4.020 -5.447 1.00 0.00 C ATOM 199 C LYS A 62 52.777 3.325 -4.969 1.00 0.00 C ATOM 200 O LYS A 62 52.092 3.817 -4.072 1.00 0.00 O ATOM 201 CB LYS A 62 55.277 3.234 -4.979 1.00 0.00 C ATOM 202 CG LYS A 62 55.555 1.982 -5.799 1.00 0.00 C ATOM 203 CD LYS A 62 55.618 2.287 -7.287 1.00 0.00 C ATOM 204 CE LYS A 62 56.162 1.106 -8.075 1.00 0.00 C ATOM 205 NZ LYS A 62 56.974 1.545 -9.243 1.00 0.00 N ATOM 0 H LYS A 62 54.843 5.579 -4.285 1.00 0.00 H new ATOM 0 HA LYS A 62 54.046 4.052 -6.537 1.00 0.00 H new ATOM 0 HB2 LYS A 62 56.150 3.885 -5.020 1.00 0.00 H new ATOM 0 HB3 LYS A 62 55.140 2.950 -3.936 1.00 0.00 H new ATOM 0 HG2 LYS A 62 56.498 1.539 -5.478 1.00 0.00 H new ATOM 0 HG3 LYS A 62 54.775 1.244 -5.612 1.00 0.00 H new ATOM 0 HD2 LYS A 62 54.622 2.540 -7.650 1.00 0.00 H new ATOM 0 HD3 LYS A 62 56.250 3.159 -7.454 1.00 0.00 H new ATOM 0 HE2 LYS A 62 56.773 0.484 -7.421 1.00 0.00 H new ATOM 0 HE3 LYS A 62 55.334 0.488 -8.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 57.327 0.711 -9.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 56.384 2.118 -9.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 57.779 2.114 -8.912 1.00 0.00 H new ATOM 219 N ILE A 63 52.464 2.181 -5.570 1.00 0.00 N ATOM 220 CA ILE A 63 51.272 1.428 -5.198 1.00 0.00 C ATOM 221 C ILE A 63 51.560 -0.068 -5.120 1.00 0.00 C ATOM 222 O ILE A 63 52.334 -0.606 -5.912 1.00 0.00 O ATOM 223 CB ILE A 63 50.122 1.664 -6.195 1.00 0.00 C ATOM 224 CG1 ILE A 63 49.934 3.161 -6.445 1.00 0.00 C ATOM 225 CG2 ILE A 63 48.834 1.042 -5.675 1.00 0.00 C ATOM 226 CD1 ILE A 63 50.682 3.670 -7.658 1.00 0.00 C ATOM 0 H ILE A 63 53.018 1.757 -6.314 1.00 0.00 H new ATOM 0 HA ILE A 63 50.972 1.788 -4.214 1.00 0.00 H new ATOM 0 HB ILE A 63 50.377 1.186 -7.141 1.00 0.00 H new ATOM 0 HG12 ILE A 63 48.871 3.370 -6.570 1.00 0.00 H new ATOM 0 HG13 ILE A 63 50.266 3.713 -5.565 1.00 0.00 H new ATOM 0 HG21 ILE A 63 48.031 1.217 -6.391 1.00 0.00 H new ATOM 0 HG22 ILE A 63 48.975 -0.031 -5.543 1.00 0.00 H new ATOM 0 HG23 ILE A 63 48.572 1.494 -4.718 1.00 0.00 H new ATOM 0 HD11 ILE A 63 50.503 4.739 -7.774 1.00 0.00 H new ATOM 0 HD12 ILE A 63 51.750 3.493 -7.528 1.00 0.00 H new ATOM 0 HD13 ILE A 63 50.333 3.145 -8.547 1.00 0.00 H new ATOM 238 N PHE A 64 50.925 -0.732 -4.162 1.00 0.00 N ATOM 239 CA PHE A 64 51.099 -2.167 -3.971 1.00 0.00 C ATOM 240 C PHE A 64 49.800 -2.804 -3.483 1.00 0.00 C ATOM 241 O PHE A 64 49.079 -2.213 -2.683 1.00 0.00 O ATOM 242 CB PHE A 64 52.210 -2.444 -2.956 1.00 0.00 C ATOM 243 CG PHE A 64 53.566 -1.960 -3.383 1.00 0.00 C ATOM 244 CD1 PHE A 64 54.326 -2.691 -4.281 1.00 0.00 C ATOM 245 CD2 PHE A 64 54.084 -0.779 -2.876 1.00 0.00 C ATOM 246 CE1 PHE A 64 55.578 -2.252 -4.668 1.00 0.00 C ATOM 247 CE2 PHE A 64 55.336 -0.336 -3.257 1.00 0.00 C ATOM 248 CZ PHE A 64 56.083 -1.073 -4.154 1.00 0.00 C ATOM 0 H PHE A 64 50.281 -0.297 -3.502 1.00 0.00 H new ATOM 0 HA PHE A 64 51.374 -2.602 -4.932 1.00 0.00 H new ATOM 0 HB2 PHE A 64 51.949 -1.971 -2.009 1.00 0.00 H new ATOM 0 HB3 PHE A 64 52.260 -3.517 -2.773 1.00 0.00 H new ATOM 0 HD1 PHE A 64 53.936 -3.614 -4.683 1.00 0.00 H new ATOM 0 HD2 PHE A 64 53.503 -0.198 -2.175 1.00 0.00 H new ATOM 0 HE1 PHE A 64 56.160 -2.829 -5.371 1.00 0.00 H new ATOM 0 HE2 PHE A 64 55.730 0.585 -2.854 1.00 0.00 H new ATOM 0 HZ PHE A 64 57.062 -0.728 -4.454 1.00 0.00 H new ATOM 258 N PRO A 65 49.484 -4.023 -3.950 1.00 0.00 N ATOM 259 CA PRO A 65 48.267 -4.723 -3.536 1.00 0.00 C ATOM 260 C PRO A 65 48.321 -5.132 -2.068 1.00 0.00 C ATOM 261 O PRO A 65 49.401 -5.335 -1.512 1.00 0.00 O ATOM 262 CB PRO A 65 48.232 -5.958 -4.441 1.00 0.00 C ATOM 263 CG PRO A 65 49.649 -6.176 -4.845 1.00 0.00 C ATOM 264 CD PRO A 65 50.284 -4.813 -4.904 1.00 0.00 C ATOM 0 HA PRO A 65 47.380 -4.096 -3.629 1.00 0.00 H new ATOM 0 HB2 PRO A 65 47.834 -6.824 -3.912 1.00 0.00 H new ATOM 0 HB3 PRO A 65 47.594 -5.794 -5.309 1.00 0.00 H new ATOM 0 HG2 PRO A 65 50.164 -6.815 -4.128 1.00 0.00 H new ATOM 0 HG3 PRO A 65 49.705 -6.674 -5.813 1.00 0.00 H new ATOM 0 HD2 PRO A 65 51.335 -4.846 -4.617 1.00 0.00 H new ATOM 0 HD3 PRO A 65 50.242 -4.393 -5.909 1.00 0.00 H new ATOM 272 N ALA A 66 47.154 -5.244 -1.444 1.00 0.00 N ATOM 273 CA ALA A 66 47.070 -5.620 -0.035 1.00 0.00 C ATOM 274 C ALA A 66 47.881 -6.879 0.262 1.00 0.00 C ATOM 275 O ALA A 66 48.362 -7.070 1.378 1.00 0.00 O ATOM 276 CB ALA A 66 45.618 -5.821 0.369 1.00 0.00 C ATOM 0 H ALA A 66 46.252 -5.080 -1.891 1.00 0.00 H new ATOM 0 HA ALA A 66 47.496 -4.806 0.552 1.00 0.00 H new ATOM 0 HB1 ALA A 66 45.569 -6.101 1.421 1.00 0.00 H new ATOM 0 HB2 ALA A 66 45.065 -4.894 0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 66 45.178 -6.612 -0.238 1.00 0.00 H new ATOM 282 N THR A 67 48.030 -7.735 -0.745 1.00 0.00 N ATOM 283 CA THR A 67 48.782 -8.974 -0.591 1.00 0.00 C ATOM 284 C THR A 67 50.284 -8.716 -0.656 1.00 0.00 C ATOM 285 O THR A 67 51.083 -9.538 -0.206 1.00 0.00 O ATOM 286 CB THR A 67 48.379 -9.976 -1.674 1.00 0.00 C ATOM 287 OG1 THR A 67 47.972 -9.304 -2.853 1.00 0.00 O ATOM 288 CG2 THR A 67 47.249 -10.890 -1.253 1.00 0.00 C ATOM 0 H THR A 67 47.639 -7.592 -1.676 1.00 0.00 H new ATOM 0 HA THR A 67 48.547 -9.390 0.389 1.00 0.00 H new ATOM 0 HB THR A 67 49.268 -10.582 -1.852 1.00 0.00 H new ATOM 0 HG1 THR A 67 47.720 -9.962 -3.534 1.00 0.00 H new ATOM 0 HG21 THR A 67 47.013 -11.575 -2.067 1.00 0.00 H new ATOM 0 HG22 THR A 67 47.550 -11.460 -0.374 1.00 0.00 H new ATOM 0 HG23 THR A 67 46.368 -10.294 -1.014 1.00 0.00 H new ATOM 296 N GLU A 68 50.664 -7.576 -1.225 1.00 0.00 N ATOM 297 CA GLU A 68 52.070 -7.224 -1.353 1.00 0.00 C ATOM 298 C GLU A 68 52.509 -6.283 -0.237 1.00 0.00 C ATOM 299 O GLU A 68 53.369 -5.426 -0.440 1.00 0.00 O ATOM 300 CB GLU A 68 52.335 -6.579 -2.713 1.00 0.00 C ATOM 301 CG GLU A 68 52.558 -7.584 -3.831 1.00 0.00 C ATOM 302 CD GLU A 68 53.058 -6.937 -5.108 1.00 0.00 C ATOM 303 OE1 GLU A 68 53.865 -5.988 -5.015 1.00 0.00 O ATOM 304 OE2 GLU A 68 52.643 -7.379 -6.200 1.00 0.00 O ATOM 0 H GLU A 68 50.018 -6.883 -1.603 1.00 0.00 H new ATOM 0 HA GLU A 68 52.652 -8.142 -1.273 1.00 0.00 H new ATOM 0 HB2 GLU A 68 51.491 -5.940 -2.973 1.00 0.00 H new ATOM 0 HB3 GLU A 68 53.211 -5.934 -2.635 1.00 0.00 H new ATOM 0 HG2 GLU A 68 53.278 -8.333 -3.502 1.00 0.00 H new ATOM 0 HG3 GLU A 68 51.624 -8.107 -4.035 1.00 0.00 H new ATOM 311 N LYS A 69 51.918 -6.448 0.942 1.00 0.00 N ATOM 312 CA LYS A 69 52.258 -5.612 2.087 1.00 0.00 C ATOM 313 C LYS A 69 53.751 -5.693 2.393 1.00 0.00 C ATOM 314 O LYS A 69 54.338 -4.755 2.935 1.00 0.00 O ATOM 315 CB LYS A 69 51.450 -6.038 3.314 1.00 0.00 C ATOM 316 CG LYS A 69 51.723 -7.466 3.756 1.00 0.00 C ATOM 317 CD LYS A 69 51.695 -7.596 5.271 1.00 0.00 C ATOM 318 CE LYS A 69 51.106 -8.928 5.705 1.00 0.00 C ATOM 319 NZ LYS A 69 52.162 -9.948 5.953 1.00 0.00 N ATOM 0 H LYS A 69 51.203 -7.151 1.129 1.00 0.00 H new ATOM 0 HA LYS A 69 52.011 -4.580 1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 69 51.674 -5.362 4.139 1.00 0.00 H new ATOM 0 HB3 LYS A 69 50.388 -5.931 3.094 1.00 0.00 H new ATOM 0 HG2 LYS A 69 50.979 -8.132 3.319 1.00 0.00 H new ATOM 0 HG3 LYS A 69 52.695 -7.785 3.380 1.00 0.00 H new ATOM 0 HD2 LYS A 69 52.707 -7.499 5.664 1.00 0.00 H new ATOM 0 HD3 LYS A 69 51.108 -6.782 5.696 1.00 0.00 H new ATOM 0 HE2 LYS A 69 50.518 -8.787 6.612 1.00 0.00 H new ATOM 0 HE3 LYS A 69 50.424 -9.291 4.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 51.719 -10.842 6.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 52.707 -10.102 5.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 52.798 -9.613 6.705 1.00 0.00 H new ATOM 333 N GLN A 70 54.361 -6.820 2.034 1.00 0.00 N ATOM 334 CA GLN A 70 55.786 -7.025 2.267 1.00 0.00 C ATOM 335 C GLN A 70 56.617 -6.098 1.389 1.00 0.00 C ATOM 336 O GLN A 70 57.612 -5.527 1.835 1.00 0.00 O ATOM 337 CB GLN A 70 56.165 -8.482 1.994 1.00 0.00 C ATOM 338 CG GLN A 70 57.635 -8.784 2.232 1.00 0.00 C ATOM 339 CD GLN A 70 58.026 -8.662 3.692 1.00 0.00 C ATOM 340 OE1 GLN A 70 58.009 -9.643 4.435 1.00 0.00 O ATOM 341 NE2 GLN A 70 58.381 -7.452 4.110 1.00 0.00 N ATOM 0 H GLN A 70 53.890 -7.604 1.581 1.00 0.00 H new ATOM 0 HA GLN A 70 55.996 -6.793 3.311 1.00 0.00 H new ATOM 0 HB2 GLN A 70 55.562 -9.131 2.630 1.00 0.00 H new ATOM 0 HB3 GLN A 70 55.915 -8.726 0.961 1.00 0.00 H new ATOM 0 HG2 GLN A 70 57.856 -9.793 1.884 1.00 0.00 H new ATOM 0 HG3 GLN A 70 58.243 -8.101 1.638 1.00 0.00 H new ATOM 0 HE21 GLN A 70 58.380 -6.667 3.459 1.00 0.00 H new ATOM 0 HE22 GLN A 70 58.654 -7.308 5.082 1.00 0.00 H new ATOM 350 N ILE A 71 56.198 -5.951 0.138 1.00 0.00 N ATOM 351 CA ILE A 71 56.897 -5.091 -0.808 1.00 0.00 C ATOM 352 C ILE A 71 56.661 -3.619 -0.481 1.00 0.00 C ATOM 353 O ILE A 71 57.524 -2.774 -0.721 1.00 0.00 O ATOM 354 CB ILE A 71 56.451 -5.369 -2.259 1.00 0.00 C ATOM 355 CG1 ILE A 71 56.679 -6.841 -2.610 1.00 0.00 C ATOM 356 CG2 ILE A 71 57.200 -4.469 -3.232 1.00 0.00 C ATOM 357 CD1 ILE A 71 55.506 -7.734 -2.270 1.00 0.00 C ATOM 0 H ILE A 71 55.376 -6.417 -0.245 1.00 0.00 H new ATOM 0 HA ILE A 71 57.960 -5.314 -0.720 1.00 0.00 H new ATOM 0 HB ILE A 71 55.386 -5.151 -2.341 1.00 0.00 H new ATOM 0 HG12 ILE A 71 56.890 -6.923 -3.676 1.00 0.00 H new ATOM 0 HG13 ILE A 71 57.563 -7.199 -2.082 1.00 0.00 H new ATOM 0 HG21 ILE A 71 56.871 -4.680 -4.250 1.00 0.00 H new ATOM 0 HG22 ILE A 71 56.995 -3.425 -2.994 1.00 0.00 H new ATOM 0 HG23 ILE A 71 58.271 -4.656 -3.150 1.00 0.00 H new ATOM 0 HD11 ILE A 71 55.739 -8.762 -2.546 1.00 0.00 H new ATOM 0 HD12 ILE A 71 55.308 -7.682 -1.199 1.00 0.00 H new ATOM 0 HD13 ILE A 71 54.625 -7.402 -2.819 1.00 0.00 H new ATOM 369 N PHE A 72 55.489 -3.321 0.068 1.00 0.00 N ATOM 370 CA PHE A 72 55.140 -1.952 0.430 1.00 0.00 C ATOM 371 C PHE A 72 55.995 -1.466 1.597 1.00 0.00 C ATOM 372 O PHE A 72 56.416 -0.307 1.632 1.00 0.00 O ATOM 373 CB PHE A 72 53.653 -1.861 0.791 1.00 0.00 C ATOM 374 CG PHE A 72 53.256 -0.548 1.405 1.00 0.00 C ATOM 375 CD1 PHE A 72 53.376 0.632 0.688 1.00 0.00 C ATOM 376 CD2 PHE A 72 52.765 -0.495 2.700 1.00 0.00 C ATOM 377 CE1 PHE A 72 53.015 1.841 1.253 1.00 0.00 C ATOM 378 CE2 PHE A 72 52.402 0.711 3.269 1.00 0.00 C ATOM 379 CZ PHE A 72 52.526 1.880 2.545 1.00 0.00 C ATOM 0 H PHE A 72 54.764 -4.009 0.272 1.00 0.00 H new ATOM 0 HA PHE A 72 55.335 -1.311 -0.430 1.00 0.00 H new ATOM 0 HB2 PHE A 72 53.060 -2.025 -0.109 1.00 0.00 H new ATOM 0 HB3 PHE A 72 53.408 -2.665 1.485 1.00 0.00 H new ATOM 0 HD1 PHE A 72 53.756 0.607 -0.323 1.00 0.00 H new ATOM 0 HD2 PHE A 72 52.665 -1.406 3.271 1.00 0.00 H new ATOM 0 HE1 PHE A 72 53.115 2.754 0.685 1.00 0.00 H new ATOM 0 HE2 PHE A 72 52.022 0.739 4.279 1.00 0.00 H new ATOM 0 HZ PHE A 72 52.241 2.823 2.987 1.00 0.00 H new ATOM 389 N GLU A 73 56.255 -2.359 2.545 1.00 0.00 N ATOM 390 CA GLU A 73 57.062 -2.022 3.706 1.00 0.00 C ATOM 391 C GLU A 73 58.522 -1.914 3.308 1.00 0.00 C ATOM 392 O GLU A 73 59.250 -1.051 3.797 1.00 0.00 O ATOM 393 CB GLU A 73 56.890 -3.077 4.801 1.00 0.00 C ATOM 394 CG GLU A 73 55.506 -3.082 5.429 1.00 0.00 C ATOM 395 CD GLU A 73 55.546 -3.341 6.923 1.00 0.00 C ATOM 396 OE1 GLU A 73 56.169 -4.342 7.335 1.00 0.00 O ATOM 397 OE2 GLU A 73 54.954 -2.543 7.679 1.00 0.00 O ATOM 0 H GLU A 73 55.917 -3.321 2.530 1.00 0.00 H new ATOM 0 HA GLU A 73 56.729 -1.061 4.097 1.00 0.00 H new ATOM 0 HB2 GLU A 73 57.092 -4.062 4.380 1.00 0.00 H new ATOM 0 HB3 GLU A 73 57.633 -2.905 5.580 1.00 0.00 H new ATOM 0 HG2 GLU A 73 55.023 -2.123 5.243 1.00 0.00 H new ATOM 0 HG3 GLU A 73 54.895 -3.846 4.948 1.00 0.00 H new ATOM 404 N ASP A 74 58.940 -2.794 2.407 1.00 0.00 N ATOM 405 CA ASP A 74 60.312 -2.797 1.930 1.00 0.00 C ATOM 406 C ASP A 74 60.574 -1.580 1.051 1.00 0.00 C ATOM 407 O ASP A 74 61.591 -0.898 1.193 1.00 0.00 O ATOM 408 CB ASP A 74 60.606 -4.084 1.155 1.00 0.00 C ATOM 409 CG ASP A 74 61.373 -5.095 1.982 1.00 0.00 C ATOM 410 OD1 ASP A 74 60.738 -5.803 2.792 1.00 0.00 O ATOM 411 OD2 ASP A 74 62.609 -5.179 1.822 1.00 0.00 O ATOM 0 H ASP A 74 58.347 -3.514 1.994 1.00 0.00 H new ATOM 0 HA ASP A 74 60.976 -2.751 2.793 1.00 0.00 H new ATOM 0 HB2 ASP A 74 59.667 -4.528 0.824 1.00 0.00 H new ATOM 0 HB3 ASP A 74 61.178 -3.843 0.259 1.00 0.00 H new ATOM 416 N HIS A 75 59.638 -1.310 0.147 1.00 0.00 N ATOM 417 CA HIS A 75 59.752 -0.175 -0.756 1.00 0.00 C ATOM 418 C HIS A 75 59.959 1.112 0.031 1.00 0.00 C ATOM 419 O HIS A 75 60.930 1.838 -0.182 1.00 0.00 O ATOM 420 CB HIS A 75 58.500 -0.069 -1.628 1.00 0.00 C ATOM 421 CG HIS A 75 58.493 1.132 -2.515 1.00 0.00 C ATOM 422 ND1 HIS A 75 58.625 1.078 -3.886 1.00 0.00 N ATOM 423 CD2 HIS A 75 58.369 2.446 -2.202 1.00 0.00 C ATOM 424 CE1 HIS A 75 58.576 2.333 -4.352 1.00 0.00 C ATOM 425 NE2 HIS A 75 58.422 3.193 -3.366 1.00 0.00 N ATOM 0 H HIS A 75 58.791 -1.864 0.022 1.00 0.00 H new ATOM 0 HA HIS A 75 60.617 -0.328 -1.401 1.00 0.00 H new ATOM 0 HB2 HIS A 75 58.418 -0.965 -2.243 1.00 0.00 H new ATOM 0 HB3 HIS A 75 57.620 -0.041 -0.985 1.00 0.00 H new ATOM 0 HD1 HIS A 75 58.740 0.233 -4.446 1.00 0.00 H new ATOM 0 HD2 HIS A 75 58.248 2.845 -1.206 1.00 0.00 H new ATOM 0 HE1 HIS A 75 58.652 2.603 -5.395 1.00 0.00 H new ATOM 433 N VAL A 76 59.048 1.376 0.959 1.00 0.00 N ATOM 434 CA VAL A 76 59.140 2.561 1.798 1.00 0.00 C ATOM 435 C VAL A 76 60.456 2.546 2.566 1.00 0.00 C ATOM 436 O VAL A 76 61.101 3.581 2.756 1.00 0.00 O ATOM 437 CB VAL A 76 57.965 2.633 2.794 1.00 0.00 C ATOM 438 CG1 VAL A 76 58.074 3.873 3.670 1.00 0.00 C ATOM 439 CG2 VAL A 76 56.637 2.609 2.053 1.00 0.00 C ATOM 0 H VAL A 76 58.238 0.785 1.149 1.00 0.00 H new ATOM 0 HA VAL A 76 59.097 3.438 1.152 1.00 0.00 H new ATOM 0 HB VAL A 76 58.011 1.758 3.443 1.00 0.00 H new ATOM 0 HG11 VAL A 76 57.235 3.903 4.365 1.00 0.00 H new ATOM 0 HG12 VAL A 76 59.008 3.841 4.231 1.00 0.00 H new ATOM 0 HG13 VAL A 76 58.057 4.764 3.043 1.00 0.00 H new ATOM 0 HG21 VAL A 76 55.819 2.661 2.771 1.00 0.00 H new ATOM 0 HG22 VAL A 76 56.582 3.463 1.378 1.00 0.00 H new ATOM 0 HG23 VAL A 76 56.558 1.686 1.478 1.00 0.00 H new ATOM 449 N PHE A 77 60.858 1.350 2.984 1.00 0.00 N ATOM 450 CA PHE A 77 62.107 1.177 3.710 1.00 0.00 C ATOM 451 C PHE A 77 63.260 1.736 2.895 1.00 0.00 C ATOM 452 O PHE A 77 64.228 2.262 3.445 1.00 0.00 O ATOM 453 CB PHE A 77 62.351 -0.301 4.021 1.00 0.00 C ATOM 454 CG PHE A 77 62.924 -0.539 5.389 1.00 0.00 C ATOM 455 CD1 PHE A 77 64.130 0.035 5.758 1.00 0.00 C ATOM 456 CD2 PHE A 77 62.258 -1.337 6.304 1.00 0.00 C ATOM 457 CE1 PHE A 77 64.660 -0.182 7.016 1.00 0.00 C ATOM 458 CE2 PHE A 77 62.783 -1.558 7.563 1.00 0.00 C ATOM 459 CZ PHE A 77 63.985 -0.980 7.919 1.00 0.00 C ATOM 0 H PHE A 77 60.335 0.487 2.831 1.00 0.00 H new ATOM 0 HA PHE A 77 62.039 1.720 4.653 1.00 0.00 H new ATOM 0 HB2 PHE A 77 61.410 -0.843 3.931 1.00 0.00 H new ATOM 0 HB3 PHE A 77 63.030 -0.714 3.275 1.00 0.00 H new ATOM 0 HD1 PHE A 77 64.662 0.659 5.055 1.00 0.00 H new ATOM 0 HD2 PHE A 77 61.317 -1.792 6.030 1.00 0.00 H new ATOM 0 HE1 PHE A 77 65.600 0.272 7.292 1.00 0.00 H new ATOM 0 HE2 PHE A 77 62.254 -2.182 8.268 1.00 0.00 H new ATOM 0 HZ PHE A 77 64.397 -1.152 8.902 1.00 0.00 H new ATOM 469 N CYS A 78 63.143 1.634 1.574 1.00 0.00 N ATOM 470 CA CYS A 78 64.175 2.146 0.689 1.00 0.00 C ATOM 471 C CYS A 78 64.253 3.653 0.809 1.00 0.00 C ATOM 472 O CYS A 78 65.332 4.218 0.988 1.00 0.00 O ATOM 473 CB CYS A 78 63.909 1.733 -0.759 1.00 0.00 C ATOM 474 SG CYS A 78 65.395 1.646 -1.787 1.00 0.00 S ATOM 0 H CYS A 78 62.349 1.204 1.099 1.00 0.00 H new ATOM 0 HA CYS A 78 65.132 1.717 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 78 63.419 0.759 -0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 78 63.212 2.442 -1.206 1.00 0.00 H new ATOM 0 HG CYS A 78 65.068 1.287 -2.993 1.00 0.00 H new ATOM 480 N HIS A 79 63.100 4.304 0.754 1.00 0.00 N ATOM 481 CA HIS A 79 63.054 5.747 0.907 1.00 0.00 C ATOM 482 C HIS A 79 63.546 6.116 2.301 1.00 0.00 C ATOM 483 O HIS A 79 63.904 7.265 2.564 1.00 0.00 O ATOM 484 CB HIS A 79 61.633 6.274 0.701 1.00 0.00 C ATOM 485 CG HIS A 79 61.139 6.150 -0.705 1.00 0.00 C ATOM 486 ND1 HIS A 79 61.461 7.026 -1.716 1.00 0.00 N ATOM 487 CD2 HIS A 79 60.310 5.231 -1.256 1.00 0.00 C ATOM 488 CE1 HIS A 79 60.826 6.623 -2.826 1.00 0.00 C ATOM 489 NE2 HIS A 79 60.114 5.536 -2.598 1.00 0.00 N ATOM 0 H HIS A 79 62.194 3.860 0.606 1.00 0.00 H new ATOM 0 HA HIS A 79 63.696 6.202 0.153 1.00 0.00 H new ATOM 0 HB2 HIS A 79 60.956 5.734 1.363 1.00 0.00 H new ATOM 0 HB3 HIS A 79 61.598 7.323 0.997 1.00 0.00 H new ATOM 0 HD1 HIS A 79 62.074 7.837 -1.635 1.00 0.00 H new ATOM 0 HD2 HIS A 79 59.871 4.393 -0.735 1.00 0.00 H new ATOM 0 HE1 HIS A 79 60.889 7.123 -3.781 1.00 0.00 H new ATOM 497 N SER A 80 63.564 5.122 3.192 1.00 0.00 N ATOM 498 CA SER A 80 64.017 5.328 4.562 1.00 0.00 C ATOM 499 C SER A 80 65.539 5.404 4.631 1.00 0.00 C ATOM 500 O SER A 80 66.102 5.847 5.631 1.00 0.00 O ATOM 501 CB SER A 80 63.505 4.203 5.466 1.00 0.00 C ATOM 502 OG SER A 80 62.613 4.704 6.446 1.00 0.00 O ATOM 0 H SER A 80 63.269 4.168 2.985 1.00 0.00 H new ATOM 0 HA SER A 80 63.612 6.277 4.912 1.00 0.00 H new ATOM 0 HB2 SER A 80 63.001 3.448 4.863 1.00 0.00 H new ATOM 0 HB3 SER A 80 64.347 3.712 5.953 1.00 0.00 H new ATOM 0 HG SER A 80 62.299 3.967 7.010 1.00 0.00 H new ATOM 508 N LEU A 81 66.199 4.965 3.566 1.00 0.00 N ATOM 509 CA LEU A 81 67.654 4.978 3.513 1.00 0.00 C ATOM 510 C LEU A 81 68.187 6.378 3.232 1.00 0.00 C ATOM 511 O LEU A 81 69.308 6.542 2.752 1.00 0.00 O ATOM 512 CB LEU A 81 68.141 4.003 2.449 1.00 0.00 C ATOM 513 CG LEU A 81 67.625 2.583 2.635 1.00 0.00 C ATOM 514 CD1 LEU A 81 67.498 1.879 1.294 1.00 0.00 C ATOM 515 CD2 LEU A 81 68.536 1.801 3.569 1.00 0.00 C ATOM 0 H LEU A 81 65.749 4.596 2.728 1.00 0.00 H new ATOM 0 HA LEU A 81 68.033 4.668 4.487 1.00 0.00 H new ATOM 0 HB2 LEU A 81 67.833 4.366 1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 81 69.231 3.987 2.455 1.00 0.00 H new ATOM 0 HG LEU A 81 66.635 2.635 3.088 1.00 0.00 H new ATOM 0 HD11 LEU A 81 67.128 0.866 1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 81 66.801 2.427 0.660 1.00 0.00 H new ATOM 0 HD13 LEU A 81 68.474 1.839 0.810 1.00 0.00 H new ATOM 0 HD21 LEU A 81 68.151 0.789 3.690 1.00 0.00 H new ATOM 0 HD22 LEU A 81 69.540 1.759 3.147 1.00 0.00 H new ATOM 0 HD23 LEU A 81 68.571 2.294 4.540 1.00 0.00 H new TER 527 LEU A 81 HETATM 528 ZN ZN A 101 58.231 5.151 -3.215 1.00 0.00 ZN