USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 140 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 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.0266 K(o=-0.027,f=-1.4!) USER MOD Single : A 71 CYS SG : rot 180:sc= 0 USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD Single : A 78 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 74 N ARG A 64 -0.005 -6.496 -2.529 1.00 0.00 N ATOM 75 CA ARG A 64 1.029 -5.906 -3.363 1.00 0.00 C ATOM 76 C ARG A 64 0.917 -6.454 -4.785 1.00 0.00 C ATOM 77 O ARG A 64 1.917 -6.599 -5.490 1.00 0.00 O ATOM 78 CB ARG A 64 2.419 -6.217 -2.782 1.00 0.00 C ATOM 79 CG ARG A 64 3.443 -5.203 -3.303 1.00 0.00 C ATOM 80 CD ARG A 64 4.846 -5.632 -2.874 1.00 0.00 C ATOM 81 NE ARG A 64 4.936 -5.682 -1.418 1.00 0.00 N ATOM 82 CZ ARG A 64 5.244 -4.601 -0.706 1.00 0.00 C ATOM 83 NH1 ARG A 64 5.470 -3.464 -1.307 1.00 0.00 N ATOM 84 NH2 ARG A 64 5.318 -4.675 0.594 1.00 0.00 N ATOM 0 HA ARG A 64 0.896 -4.824 -3.386 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.383 -6.183 -1.693 1.00 0.00 H new ATOM 0 HB3 ARG A 64 2.721 -7.227 -3.060 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.387 -5.138 -4.390 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.219 -4.210 -2.913 1.00 0.00 H new ATOM 0 HD2 ARG A 64 5.079 -6.611 -3.294 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.584 -4.933 -3.267 1.00 0.00 H new ATOM 0 HE ARG A 64 4.759 -6.564 -0.937 1.00 0.00 H new ATOM 0 HH11 ARG A 64 5.410 -3.404 -2.323 1.00 0.00 H new ATOM 0 HH12 ARG A 64 5.706 -2.636 -0.760 1.00 0.00 H new ATOM 0 HH21 ARG A 64 5.140 -5.562 1.065 1.00 0.00 H new ATOM 0 HH22 ARG A 64 5.554 -3.846 1.139 1.00 0.00 H new ATOM 98 N MET A 65 -0.313 -6.759 -5.199 1.00 0.00 N ATOM 99 CA MET A 65 -0.557 -7.293 -6.539 1.00 0.00 C ATOM 100 C MET A 65 -1.968 -6.934 -6.998 1.00 0.00 C ATOM 101 O MET A 65 -2.165 -6.473 -8.123 1.00 0.00 O ATOM 102 CB MET A 65 -0.389 -8.812 -6.536 1.00 0.00 C ATOM 103 CG MET A 65 -0.386 -9.332 -7.975 1.00 0.00 C ATOM 104 SD MET A 65 -0.109 -11.121 -7.968 1.00 0.00 S ATOM 105 CE MET A 65 -0.169 -11.368 -9.759 1.00 0.00 C ATOM 0 H MET A 65 -1.152 -6.646 -4.629 1.00 0.00 H new ATOM 0 HA MET A 65 0.165 -6.854 -7.227 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.542 -9.084 -6.039 1.00 0.00 H new ATOM 0 HB3 MET A 65 -1.199 -9.276 -5.973 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.335 -9.102 -8.458 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.394 -8.834 -8.551 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.018 -12.423 -9.986 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.141 -11.051 -10.138 1.00 0.00 H new ATOM 0 HE3 MET A 65 0.616 -10.779 -10.234 1.00 0.00 H new ATOM 115 N LEU A 66 -2.943 -7.128 -6.111 1.00 0.00 N ATOM 116 CA LEU A 66 -4.340 -6.804 -6.413 1.00 0.00 C ATOM 117 C LEU A 66 -4.929 -5.975 -5.279 1.00 0.00 C ATOM 118 O LEU A 66 -5.890 -6.388 -4.629 1.00 0.00 O ATOM 119 CB LEU A 66 -5.147 -8.095 -6.573 1.00 0.00 C ATOM 120 CG LEU A 66 -4.562 -8.950 -7.705 1.00 0.00 C ATOM 121 CD1 LEU A 66 -5.270 -10.307 -7.729 1.00 0.00 C ATOM 122 CD2 LEU A 66 -4.756 -8.245 -9.060 1.00 0.00 C ATOM 0 H LEU A 66 -2.793 -7.508 -5.176 1.00 0.00 H new ATOM 0 HA LEU A 66 -4.383 -6.234 -7.341 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -5.135 -8.658 -5.639 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -6.189 -7.857 -6.789 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.495 -9.091 -7.531 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.858 -10.918 -8.532 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -5.121 -10.812 -6.775 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -6.337 -10.158 -7.897 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -4.337 -8.862 -9.855 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -5.820 -8.093 -9.242 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.249 -7.280 -9.044 1.00 0.00 H new ATOM 134 N PRO A 67 -4.368 -4.819 -5.026 1.00 0.00 N ATOM 135 CA PRO A 67 -4.843 -3.918 -3.941 1.00 0.00 C ATOM 136 C PRO A 67 -6.166 -3.240 -4.295 1.00 0.00 C ATOM 137 O PRO A 67 -6.915 -2.818 -3.414 1.00 0.00 O ATOM 138 CB PRO A 67 -3.707 -2.897 -3.800 1.00 0.00 C ATOM 139 CG PRO A 67 -3.098 -2.827 -5.163 1.00 0.00 C ATOM 140 CD PRO A 67 -3.219 -4.240 -5.750 1.00 0.00 C ATOM 0 HA PRO A 67 -5.050 -4.455 -3.015 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.084 -1.925 -3.483 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -2.978 -3.215 -3.055 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.618 -2.099 -5.786 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -2.055 -2.514 -5.109 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.395 -4.214 -6.825 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.310 -4.820 -5.589 1.00 0.00 H new ATOM 148 N GLN A 68 -6.442 -3.139 -5.593 1.00 0.00 N ATOM 149 CA GLN A 68 -7.673 -2.511 -6.070 1.00 0.00 C ATOM 150 C GLN A 68 -8.625 -3.567 -6.609 1.00 0.00 C ATOM 151 O GLN A 68 -9.244 -3.387 -7.657 1.00 0.00 O ATOM 152 CB GLN A 68 -7.362 -1.500 -7.168 1.00 0.00 C ATOM 153 CG GLN A 68 -6.627 -0.302 -6.564 1.00 0.00 C ATOM 154 CD GLN A 68 -6.126 0.617 -7.674 1.00 0.00 C ATOM 155 OE1 GLN A 68 -5.837 0.157 -8.779 1.00 0.00 O ATOM 156 NE2 GLN A 68 -6.004 1.895 -7.445 1.00 0.00 N ATOM 0 H GLN A 68 -5.831 -3.483 -6.333 1.00 0.00 H new ATOM 0 HA GLN A 68 -8.143 -1.995 -5.233 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.750 -1.964 -7.941 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -8.285 -1.171 -7.646 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -7.294 0.247 -5.900 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -5.788 -0.647 -5.960 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -6.244 2.274 -6.529 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.669 2.515 -8.182 1.00 0.00 H new ATOM 165 N LEU A 69 -8.732 -4.670 -5.882 1.00 0.00 N ATOM 166 CA LEU A 69 -9.609 -5.757 -6.292 1.00 0.00 C ATOM 167 C LEU A 69 -9.750 -6.771 -5.159 1.00 0.00 C ATOM 168 O LEU A 69 -10.819 -6.881 -4.556 1.00 0.00 O ATOM 169 CB LEU A 69 -9.047 -6.438 -7.555 1.00 0.00 C ATOM 170 CG LEU A 69 -10.184 -7.015 -8.409 1.00 0.00 C ATOM 171 CD1 LEU A 69 -9.613 -7.543 -9.726 1.00 0.00 C ATOM 172 CD2 LEU A 69 -10.862 -8.160 -7.651 1.00 0.00 C ATOM 0 H LEU A 69 -8.227 -4.835 -5.012 1.00 0.00 H new ATOM 0 HA LEU A 69 -10.595 -5.352 -6.522 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -8.476 -5.717 -8.140 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -8.359 -7.234 -7.270 1.00 0.00 H new ATOM 0 HG LEU A 69 -10.916 -6.234 -8.616 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -10.420 -7.953 -10.334 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -9.130 -6.728 -10.266 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -8.882 -8.324 -9.518 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -11.670 -8.570 -8.257 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -10.131 -8.942 -7.443 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -11.268 -7.784 -6.712 1.00 0.00 H new ATOM 184 N VAL A 70 -8.682 -7.500 -4.851 1.00 0.00 N ATOM 185 CA VAL A 70 -8.759 -8.469 -3.765 1.00 0.00 C ATOM 186 C VAL A 70 -8.979 -7.739 -2.448 1.00 0.00 C ATOM 187 O VAL A 70 -9.898 -8.053 -1.694 1.00 0.00 O ATOM 188 CB VAL A 70 -7.469 -9.287 -3.694 1.00 0.00 C ATOM 189 CG1 VAL A 70 -7.481 -10.150 -2.429 1.00 0.00 C ATOM 190 CG2 VAL A 70 -7.380 -10.189 -4.928 1.00 0.00 C ATOM 0 H VAL A 70 -7.779 -7.442 -5.322 1.00 0.00 H new ATOM 0 HA VAL A 70 -9.593 -9.146 -3.950 1.00 0.00 H new ATOM 0 HB VAL A 70 -6.609 -8.618 -3.665 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.562 -10.733 -2.378 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.553 -9.508 -1.551 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -8.337 -10.824 -2.456 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -6.462 -10.776 -4.884 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -8.239 -10.860 -4.951 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -7.375 -9.575 -5.828 1.00 0.00 H new ATOM 200 N CYS A 71 -8.140 -6.744 -2.197 1.00 0.00 N ATOM 201 CA CYS A 71 -8.254 -5.946 -0.993 1.00 0.00 C ATOM 202 C CYS A 71 -9.519 -5.111 -1.068 1.00 0.00 C ATOM 203 O CYS A 71 -10.215 -4.920 -0.075 1.00 0.00 O ATOM 204 CB CYS A 71 -7.040 -5.031 -0.843 1.00 0.00 C ATOM 205 SG CYS A 71 -5.582 -6.032 -0.465 1.00 0.00 S ATOM 0 H CYS A 71 -7.374 -6.473 -2.814 1.00 0.00 H new ATOM 0 HA CYS A 71 -8.298 -6.608 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -6.880 -4.466 -1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -7.213 -4.305 -0.049 1.00 0.00 H new ATOM 0 HG CYS A 71 -4.545 -5.258 -0.339 1.00 0.00 H new ATOM 211 N ARG A 72 -9.802 -4.608 -2.266 1.00 0.00 N ATOM 212 CA ARG A 72 -10.979 -3.784 -2.468 1.00 0.00 C ATOM 213 C ARG A 72 -12.240 -4.572 -2.125 1.00 0.00 C ATOM 214 O ARG A 72 -13.102 -4.095 -1.388 1.00 0.00 O ATOM 215 CB ARG A 72 -11.037 -3.313 -3.925 1.00 0.00 C ATOM 216 CG ARG A 72 -12.229 -2.360 -4.142 1.00 0.00 C ATOM 217 CD ARG A 72 -12.017 -1.044 -3.375 1.00 0.00 C ATOM 218 NE ARG A 72 -12.494 -1.168 -2.004 1.00 0.00 N ATOM 219 CZ ARG A 72 -12.402 -0.154 -1.149 1.00 0.00 C ATOM 220 NH1 ARG A 72 -11.884 0.980 -1.536 1.00 0.00 N ATOM 221 NH2 ARG A 72 -12.827 -0.291 0.078 1.00 0.00 N ATOM 0 H ARG A 72 -9.236 -4.757 -3.101 1.00 0.00 H new ATOM 0 HA ARG A 72 -10.920 -2.916 -1.812 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -10.108 -2.807 -4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -11.128 -4.174 -4.587 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -12.346 -2.152 -5.206 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -13.149 -2.838 -3.807 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -10.959 -0.783 -3.376 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -12.546 -0.234 -3.878 1.00 0.00 H new ATOM 0 HE ARG A 72 -12.906 -2.048 -1.695 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -11.550 1.088 -2.494 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -11.813 1.758 -0.881 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -13.230 -1.177 0.382 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -12.756 0.488 0.732 1.00 0.00 H new ATOM 235 N LEU A 73 -12.336 -5.784 -2.659 1.00 0.00 N ATOM 236 CA LEU A 73 -13.490 -6.634 -2.396 1.00 0.00 C ATOM 237 C LEU A 73 -13.527 -7.039 -0.928 1.00 0.00 C ATOM 238 O LEU A 73 -14.574 -7.001 -0.284 1.00 0.00 O ATOM 239 CB LEU A 73 -13.425 -7.880 -3.283 1.00 0.00 C ATOM 240 CG LEU A 73 -14.632 -8.793 -3.014 1.00 0.00 C ATOM 241 CD1 LEU A 73 -15.948 -8.046 -3.300 1.00 0.00 C ATOM 242 CD2 LEU A 73 -14.529 -10.007 -3.934 1.00 0.00 C ATOM 0 H LEU A 73 -11.634 -6.198 -3.272 1.00 0.00 H new ATOM 0 HA LEU A 73 -14.399 -6.077 -2.625 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -13.410 -7.587 -4.333 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -12.500 -8.423 -3.090 1.00 0.00 H new ATOM 0 HG LEU A 73 -14.630 -9.101 -1.968 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -16.792 -8.708 -3.104 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -16.017 -7.170 -2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -15.968 -7.731 -4.343 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -15.377 -10.669 -3.759 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -14.534 -9.678 -4.973 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -13.602 -10.542 -3.728 1.00 0.00 H new ATOM 254 N VAL A 74 -12.368 -7.438 -0.414 1.00 0.00 N ATOM 255 CA VAL A 74 -12.255 -7.864 0.972 1.00 0.00 C ATOM 256 C VAL A 74 -12.567 -6.723 1.940 1.00 0.00 C ATOM 257 O VAL A 74 -13.347 -6.896 2.876 1.00 0.00 O ATOM 258 CB VAL A 74 -10.836 -8.392 1.214 1.00 0.00 C ATOM 259 CG1 VAL A 74 -10.604 -8.602 2.716 1.00 0.00 C ATOM 260 CG2 VAL A 74 -10.670 -9.734 0.489 1.00 0.00 C ATOM 0 H VAL A 74 -11.494 -7.474 -0.939 1.00 0.00 H new ATOM 0 HA VAL A 74 -12.985 -8.652 1.156 1.00 0.00 H new ATOM 0 HB VAL A 74 -10.114 -7.669 0.836 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -9.594 -8.977 2.879 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -10.728 -7.654 3.239 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -11.325 -9.324 3.098 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -9.663 -10.116 0.656 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -11.398 -10.448 0.874 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -10.831 -9.593 -0.580 1.00 0.00 H new ATOM 270 N LEU A 75 -11.964 -5.561 1.715 1.00 0.00 N ATOM 271 CA LEU A 75 -12.212 -4.422 2.591 1.00 0.00 C ATOM 272 C LEU A 75 -13.678 -4.028 2.515 1.00 0.00 C ATOM 273 O LEU A 75 -14.312 -3.750 3.534 1.00 0.00 O ATOM 274 CB LEU A 75 -11.331 -3.235 2.186 1.00 0.00 C ATOM 275 CG LEU A 75 -9.862 -3.524 2.530 1.00 0.00 C ATOM 276 CD1 LEU A 75 -8.979 -2.449 1.886 1.00 0.00 C ATOM 277 CD2 LEU A 75 -9.649 -3.520 4.059 1.00 0.00 C ATOM 0 H LEU A 75 -11.313 -5.384 0.950 1.00 0.00 H new ATOM 0 HA LEU A 75 -11.966 -4.705 3.615 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -11.432 -3.046 1.117 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.663 -2.334 2.702 1.00 0.00 H new ATOM 0 HG LEU A 75 -9.594 -4.509 2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -7.934 -2.646 2.125 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.114 -2.467 0.805 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.261 -1.469 2.270 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -8.602 -3.727 4.281 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -9.919 -2.544 4.461 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -10.275 -4.287 4.516 1.00 0.00 H new ATOM 289 N ARG A 76 -14.215 -4.025 1.302 1.00 0.00 N ATOM 290 CA ARG A 76 -15.615 -3.685 1.104 1.00 0.00 C ATOM 291 C ARG A 76 -16.506 -4.716 1.788 1.00 0.00 C ATOM 292 O ARG A 76 -17.526 -4.373 2.388 1.00 0.00 O ATOM 293 CB ARG A 76 -15.935 -3.634 -0.395 1.00 0.00 C ATOM 294 CG ARG A 76 -15.264 -2.412 -1.050 1.00 0.00 C ATOM 295 CD ARG A 76 -16.127 -1.157 -0.865 1.00 0.00 C ATOM 296 NE ARG A 76 -15.503 -0.019 -1.528 1.00 0.00 N ATOM 297 CZ ARG A 76 -16.072 1.181 -1.514 1.00 0.00 C ATOM 298 NH1 ARG A 76 -17.209 1.358 -0.900 1.00 0.00 N ATOM 299 NH2 ARG A 76 -15.494 2.185 -2.115 1.00 0.00 N ATOM 0 H ARG A 76 -13.706 -4.252 0.448 1.00 0.00 H new ATOM 0 HA ARG A 76 -15.805 -2.705 1.543 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -15.589 -4.548 -0.878 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -17.014 -3.585 -0.541 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -14.280 -2.251 -0.609 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -15.111 -2.601 -2.112 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -17.122 -1.327 -1.276 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -16.252 -0.945 0.197 1.00 0.00 H new ATOM 0 HE ARG A 76 -14.614 -0.146 -2.011 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -17.662 0.574 -0.430 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -17.645 2.280 -0.890 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -14.605 2.048 -2.596 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -15.931 3.106 -2.104 1.00 0.00 H new ATOM 313 N CYS A 77 -16.110 -5.981 1.691 1.00 0.00 N ATOM 314 CA CYS A 77 -16.870 -7.064 2.298 1.00 0.00 C ATOM 315 C CYS A 77 -16.950 -6.881 3.810 1.00 0.00 C ATOM 316 O CYS A 77 -18.026 -6.985 4.400 1.00 0.00 O ATOM 317 CB CYS A 77 -16.203 -8.401 1.974 1.00 0.00 C ATOM 318 SG CYS A 77 -17.169 -9.743 2.708 1.00 0.00 S ATOM 0 H CYS A 77 -15.268 -6.280 1.198 1.00 0.00 H new ATOM 0 HA CYS A 77 -17.882 -7.052 1.893 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -16.135 -8.535 0.894 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -15.184 -8.416 2.362 1.00 0.00 H new ATOM 0 HG CYS A 77 -16.607 -10.883 2.434 1.00 0.00 H new ATOM 324 N SER A 78 -15.807 -6.607 4.430 1.00 0.00 N ATOM 325 CA SER A 78 -15.761 -6.412 5.874 1.00 0.00 C ATOM 326 C SER A 78 -16.623 -5.223 6.285 1.00 0.00 C ATOM 327 O SER A 78 -17.372 -5.292 7.259 1.00 0.00 O ATOM 328 CB SER A 78 -14.319 -6.176 6.322 1.00 0.00 C ATOM 329 OG SER A 78 -14.293 -5.983 7.730 1.00 0.00 O ATOM 0 H SER A 78 -14.907 -6.516 3.959 1.00 0.00 H new ATOM 0 HA SER A 78 -16.150 -7.310 6.354 1.00 0.00 H new ATOM 0 HB2 SER A 78 -13.696 -7.028 6.048 1.00 0.00 H new ATOM 0 HB3 SER A 78 -13.906 -5.303 5.816 1.00 0.00 H new ATOM 0 HG SER A 78 -13.370 -5.833 8.023 1.00 0.00 H new