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= -0.0264 K(o=-0.026,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 -18:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 74 N ARG A 64 0.221 -6.334 -2.461 1.00 0.00 N ATOM 75 CA ARG A 64 1.271 -5.751 -3.288 1.00 0.00 C ATOM 76 C ARG A 64 1.188 -6.333 -4.696 1.00 0.00 C ATOM 77 O ARG A 64 2.203 -6.553 -5.355 1.00 0.00 O ATOM 78 CB ARG A 64 2.647 -6.045 -2.675 1.00 0.00 C ATOM 79 CG ARG A 64 3.693 -5.075 -3.235 1.00 0.00 C ATOM 80 CD ARG A 64 5.024 -5.289 -2.513 1.00 0.00 C ATOM 81 NE ARG A 64 4.882 -4.984 -1.093 1.00 0.00 N ATOM 82 CZ ARG A 64 5.881 -5.198 -0.241 1.00 0.00 C ATOM 83 NH1 ARG A 64 7.011 -5.685 -0.671 1.00 0.00 N ATOM 84 NH2 ARG A 64 5.728 -4.920 1.025 1.00 0.00 N ATOM 0 HA ARG A 64 1.135 -4.671 -3.337 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.598 -5.952 -1.590 1.00 0.00 H new ATOM 0 HB3 ARG A 64 2.939 -7.072 -2.894 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.818 -5.236 -4.306 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.357 -4.046 -3.104 1.00 0.00 H new ATOM 0 HD2 ARG A 64 5.353 -6.320 -2.640 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.792 -4.653 -2.954 1.00 0.00 H new ATOM 0 HE ARG A 64 4.002 -4.600 -0.748 1.00 0.00 H new ATOM 0 HH11 ARG A 64 7.129 -5.902 -1.661 1.00 0.00 H new ATOM 0 HH12 ARG A 64 7.777 -5.849 -0.018 1.00 0.00 H new ATOM 0 HH21 ARG A 64 4.843 -4.539 1.360 1.00 0.00 H new ATOM 0 HH22 ARG A 64 6.493 -5.084 1.679 1.00 0.00 H new ATOM 98 N MET A 65 -0.039 -6.584 -5.147 1.00 0.00 N ATOM 99 CA MET A 65 -0.262 -7.143 -6.475 1.00 0.00 C ATOM 100 C MET A 65 -1.648 -6.755 -6.980 1.00 0.00 C ATOM 101 O MET A 65 -1.800 -6.268 -8.100 1.00 0.00 O ATOM 102 CB MET A 65 -0.134 -8.671 -6.429 1.00 0.00 C ATOM 103 CG MET A 65 0.094 -9.220 -7.842 1.00 0.00 C ATOM 104 SD MET A 65 1.742 -8.742 -8.418 1.00 0.00 S ATOM 105 CE MET A 65 1.575 -9.352 -10.114 1.00 0.00 C ATOM 0 H MET A 65 -0.890 -6.409 -4.613 1.00 0.00 H new ATOM 0 HA MET A 65 0.489 -6.743 -7.156 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.695 -8.956 -5.781 1.00 0.00 H new ATOM 0 HB3 MET A 65 -1.037 -9.107 -6.002 1.00 0.00 H new ATOM 0 HG2 MET A 65 -0.002 -10.306 -7.841 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.666 -8.833 -8.521 1.00 0.00 H new ATOM 0 HE1 MET A 65 2.496 -9.157 -10.663 1.00 0.00 H new ATOM 0 HE2 MET A 65 1.382 -10.425 -10.098 1.00 0.00 H new ATOM 0 HE3 MET A 65 0.746 -8.842 -10.604 1.00 0.00 H new ATOM 115 N LEU A 66 -2.654 -6.959 -6.132 1.00 0.00 N ATOM 116 CA LEU A 66 -4.037 -6.621 -6.470 1.00 0.00 C ATOM 117 C LEU A 66 -4.659 -5.815 -5.334 1.00 0.00 C ATOM 118 O LEU A 66 -5.655 -6.229 -4.742 1.00 0.00 O ATOM 119 CB LEU A 66 -4.838 -7.907 -6.684 1.00 0.00 C ATOM 120 CG LEU A 66 -4.210 -8.735 -7.817 1.00 0.00 C ATOM 121 CD1 LEU A 66 -4.910 -10.096 -7.892 1.00 0.00 C ATOM 122 CD2 LEU A 66 -4.368 -8.003 -9.161 1.00 0.00 C ATOM 0 H LEU A 66 -2.537 -7.359 -5.201 1.00 0.00 H new ATOM 0 HA LEU A 66 -4.052 -6.027 -7.384 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.857 -8.491 -5.764 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.872 -7.665 -6.930 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.148 -8.873 -7.613 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.469 -10.688 -8.694 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.788 -10.621 -6.944 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -5.971 -9.949 -8.091 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -3.919 -8.600 -9.955 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -5.427 -7.855 -9.372 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -3.870 -7.035 -9.109 1.00 0.00 H new ATOM 134 N PRO A 67 -4.086 -4.679 -5.025 1.00 0.00 N ATOM 135 CA PRO A 67 -4.588 -3.797 -3.933 1.00 0.00 C ATOM 136 C PRO A 67 -5.895 -3.100 -4.302 1.00 0.00 C ATOM 137 O PRO A 67 -6.646 -2.664 -3.430 1.00 0.00 O ATOM 138 CB PRO A 67 -3.447 -2.789 -3.735 1.00 0.00 C ATOM 139 CG PRO A 67 -2.789 -2.704 -5.075 1.00 0.00 C ATOM 140 CD PRO A 67 -2.892 -4.108 -5.678 1.00 0.00 C ATOM 0 HA PRO A 67 -4.828 -4.355 -3.028 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -3.826 -1.818 -3.416 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -2.748 -3.126 -2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.285 -1.969 -5.709 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.748 -2.394 -4.981 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.006 -4.072 -6.761 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.000 -4.700 -5.471 1.00 0.00 H new ATOM 148 N GLN A 68 -6.158 -2.988 -5.603 1.00 0.00 N ATOM 149 CA GLN A 68 -7.377 -2.333 -6.084 1.00 0.00 C ATOM 150 C GLN A 68 -8.349 -3.364 -6.640 1.00 0.00 C ATOM 151 O GLN A 68 -8.985 -3.142 -7.669 1.00 0.00 O ATOM 152 CB GLN A 68 -7.041 -1.320 -7.172 1.00 0.00 C ATOM 153 CG GLN A 68 -6.286 -0.140 -6.554 1.00 0.00 C ATOM 154 CD GLN A 68 -5.763 0.778 -7.656 1.00 0.00 C ATOM 155 OE1 GLN A 68 -5.479 0.321 -8.761 1.00 0.00 O ATOM 156 NE2 GLN A 68 -5.617 2.051 -7.414 1.00 0.00 N ATOM 0 H GLN A 68 -5.548 -3.340 -6.341 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.841 -1.818 -5.243 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.434 -1.789 -7.946 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.955 -0.970 -7.653 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -6.946 0.416 -5.888 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -5.456 -0.505 -5.949 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -5.854 2.426 -6.496 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.266 2.672 -8.143 1.00 0.00 H new ATOM 165 N LEU A 69 -8.455 -4.489 -5.950 1.00 0.00 N ATOM 166 CA LEU A 69 -9.352 -5.552 -6.377 1.00 0.00 C ATOM 167 C LEU A 69 -9.479 -6.599 -5.276 1.00 0.00 C ATOM 168 O LEU A 69 -10.546 -6.740 -4.678 1.00 0.00 O ATOM 169 CB LEU A 69 -8.823 -6.195 -7.665 1.00 0.00 C ATOM 170 CG LEU A 69 -9.742 -7.339 -8.119 1.00 0.00 C ATOM 171 CD1 LEU A 69 -11.158 -6.805 -8.394 1.00 0.00 C ATOM 172 CD2 LEU A 69 -9.169 -7.956 -9.399 1.00 0.00 C ATOM 0 H LEU A 69 -7.934 -4.689 -5.096 1.00 0.00 H new ATOM 0 HA LEU A 69 -10.338 -5.131 -6.574 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -8.755 -5.443 -8.451 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -7.815 -6.576 -7.500 1.00 0.00 H new ATOM 0 HG LEU A 69 -9.798 -8.092 -7.333 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -11.800 -7.625 -8.715 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -11.563 -6.362 -7.484 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -11.116 -6.049 -9.178 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -9.814 -8.770 -9.731 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -9.116 -7.195 -10.177 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -8.169 -8.343 -9.201 1.00 0.00 H new ATOM 184 N VAL A 70 -8.400 -7.320 -4.989 1.00 0.00 N ATOM 185 CA VAL A 70 -8.460 -8.320 -3.932 1.00 0.00 C ATOM 186 C VAL A 70 -8.700 -7.632 -2.594 1.00 0.00 C ATOM 187 O VAL A 70 -9.613 -7.990 -1.851 1.00 0.00 O ATOM 188 CB VAL A 70 -7.153 -9.111 -3.884 1.00 0.00 C ATOM 189 CG1 VAL A 70 -7.136 -10.004 -2.638 1.00 0.00 C ATOM 190 CG2 VAL A 70 -7.054 -9.984 -5.137 1.00 0.00 C ATOM 0 H VAL A 70 -7.499 -7.235 -5.459 1.00 0.00 H new ATOM 0 HA VAL A 70 -9.280 -9.009 -4.136 1.00 0.00 H new ATOM 0 HB VAL A 70 -6.309 -8.423 -3.843 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.203 -10.567 -2.606 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.216 -9.384 -1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -7.977 -10.697 -2.675 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -6.124 -10.552 -5.112 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -7.899 -10.672 -5.169 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -7.068 -9.350 -6.024 1.00 0.00 H new ATOM 200 N CYS A 71 -7.886 -6.624 -2.314 1.00 0.00 N ATOM 201 CA CYS A 71 -8.023 -5.860 -1.090 1.00 0.00 C ATOM 202 C CYS A 71 -9.297 -5.038 -1.147 1.00 0.00 C ATOM 203 O CYS A 71 -9.993 -4.873 -0.150 1.00 0.00 O ATOM 204 CB CYS A 71 -6.828 -4.928 -0.903 1.00 0.00 C ATOM 205 SG CYS A 71 -5.352 -5.911 -0.542 1.00 0.00 S ATOM 0 H CYS A 71 -7.125 -6.319 -2.920 1.00 0.00 H new ATOM 0 HA CYS A 71 -8.064 -6.552 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -6.672 -4.334 -1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -7.021 -4.229 -0.089 1.00 0.00 H new ATOM 0 HG CYS A 71 -4.332 -5.121 -0.384 1.00 0.00 H new ATOM 211 N ARG A 72 -9.586 -4.510 -2.332 1.00 0.00 N ATOM 212 CA ARG A 72 -10.768 -3.687 -2.508 1.00 0.00 C ATOM 213 C ARG A 72 -12.025 -4.479 -2.164 1.00 0.00 C ATOM 214 O ARG A 72 -12.874 -4.015 -1.406 1.00 0.00 O ATOM 215 CB ARG A 72 -10.844 -3.191 -3.957 1.00 0.00 C ATOM 216 CG ARG A 72 -12.041 -2.240 -4.138 1.00 0.00 C ATOM 217 CD ARG A 72 -11.841 -0.956 -3.317 1.00 0.00 C ATOM 218 NE ARG A 72 -12.337 -1.135 -1.957 1.00 0.00 N ATOM 219 CZ ARG A 72 -12.227 -0.169 -1.052 1.00 0.00 C ATOM 220 NH1 ARG A 72 -11.674 0.969 -1.377 1.00 0.00 N ATOM 221 NH2 ARG A 72 -12.670 -0.355 0.162 1.00 0.00 N ATOM 0 H ARG A 72 -9.023 -4.637 -3.173 1.00 0.00 H new ATOM 0 HA ARG A 72 -10.702 -2.831 -1.837 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -9.920 -2.677 -4.221 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -10.941 -4.040 -4.634 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -12.157 -1.989 -5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -12.959 -2.738 -3.826 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -10.783 -0.694 -3.293 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -12.364 -0.127 -3.795 1.00 0.00 H new ATOM 0 HE ARG A 72 -12.776 -2.018 -1.696 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -11.327 1.115 -2.325 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -11.589 1.711 -0.683 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -13.101 -1.243 0.417 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -12.585 0.388 0.856 1.00 0.00 H new ATOM 235 N LEU A 73 -12.132 -5.681 -2.715 1.00 0.00 N ATOM 236 CA LEU A 73 -13.286 -6.530 -2.447 1.00 0.00 C ATOM 237 C LEU A 73 -13.302 -6.959 -0.985 1.00 0.00 C ATOM 238 O LEU A 73 -14.341 -6.936 -0.325 1.00 0.00 O ATOM 239 CB LEU A 73 -13.246 -7.762 -3.355 1.00 0.00 C ATOM 240 CG LEU A 73 -14.451 -8.672 -3.079 1.00 0.00 C ATOM 241 CD1 LEU A 73 -15.768 -7.912 -3.328 1.00 0.00 C ATOM 242 CD2 LEU A 73 -14.374 -9.871 -4.021 1.00 0.00 C ATOM 0 H LEU A 73 -11.441 -6.088 -3.345 1.00 0.00 H new ATOM 0 HA LEU A 73 -14.194 -5.963 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -13.249 -7.451 -4.400 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -12.321 -8.314 -3.189 1.00 0.00 H new ATOM 0 HG LEU A 73 -14.430 -8.998 -2.039 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -16.612 -8.572 -3.128 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -15.819 -7.046 -2.667 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -15.806 -7.579 -4.365 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -15.223 -10.531 -3.840 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -14.397 -9.524 -5.054 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -13.447 -10.415 -3.842 1.00 0.00 H new ATOM 254 N VAL A 74 -12.135 -7.357 -0.493 1.00 0.00 N ATOM 255 CA VAL A 74 -11.998 -7.806 0.884 1.00 0.00 C ATOM 256 C VAL A 74 -12.301 -6.688 1.881 1.00 0.00 C ATOM 257 O VAL A 74 -13.047 -6.896 2.839 1.00 0.00 O ATOM 258 CB VAL A 74 -10.573 -8.333 1.094 1.00 0.00 C ATOM 259 CG1 VAL A 74 -10.318 -8.571 2.588 1.00 0.00 C ATOM 260 CG2 VAL A 74 -10.409 -9.658 0.338 1.00 0.00 C ATOM 0 H VAL A 74 -11.268 -7.377 -1.030 1.00 0.00 H new ATOM 0 HA VAL A 74 -12.723 -8.600 1.063 1.00 0.00 H new ATOM 0 HB VAL A 74 -9.860 -7.599 0.720 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -9.304 -8.945 2.729 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -10.438 -7.634 3.131 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -11.031 -9.303 2.967 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -9.398 -10.037 0.484 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -11.127 -10.385 0.717 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -10.585 -9.495 -0.725 1.00 0.00 H new ATOM 270 N LEU A 75 -11.727 -5.510 1.663 1.00 0.00 N ATOM 271 CA LEU A 75 -11.971 -4.397 2.573 1.00 0.00 C ATOM 272 C LEU A 75 -13.448 -4.037 2.560 1.00 0.00 C ATOM 273 O LEU A 75 -14.054 -3.817 3.608 1.00 0.00 O ATOM 274 CB LEU A 75 -11.134 -3.181 2.167 1.00 0.00 C ATOM 275 CG LEU A 75 -9.646 -3.437 2.460 1.00 0.00 C ATOM 276 CD1 LEU A 75 -8.811 -2.328 1.810 1.00 0.00 C ATOM 277 CD2 LEU A 75 -9.386 -3.452 3.983 1.00 0.00 C ATOM 0 H LEU A 75 -11.103 -5.303 0.883 1.00 0.00 H new ATOM 0 HA LEU A 75 -11.682 -4.697 3.580 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -11.272 -2.973 1.106 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.473 -2.299 2.711 1.00 0.00 H new ATOM 0 HG LEU A 75 -9.365 -4.408 2.051 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -7.754 -2.502 2.013 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -8.979 -2.330 0.733 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.105 -1.362 2.221 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -8.328 -3.635 4.170 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -9.669 -2.490 4.410 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -9.978 -4.242 4.445 1.00 0.00 H new ATOM 289 N ARG A 76 -14.028 -4.006 1.368 1.00 0.00 N ATOM 290 CA ARG A 76 -15.443 -3.701 1.236 1.00 0.00 C ATOM 291 C ARG A 76 -16.282 -4.782 1.907 1.00 0.00 C ATOM 292 O ARG A 76 -17.289 -4.491 2.553 1.00 0.00 O ATOM 293 CB ARG A 76 -15.824 -3.583 -0.239 1.00 0.00 C ATOM 294 CG ARG A 76 -15.232 -2.297 -0.818 1.00 0.00 C ATOM 295 CD ARG A 76 -15.449 -2.268 -2.331 1.00 0.00 C ATOM 296 NE ARG A 76 -16.878 -2.244 -2.634 1.00 0.00 N ATOM 297 CZ ARG A 76 -17.318 -2.376 -3.880 1.00 0.00 C ATOM 298 NH1 ARG A 76 -16.469 -2.528 -4.860 1.00 0.00 N ATOM 299 NH2 ARG A 76 -18.599 -2.351 -4.125 1.00 0.00 N ATOM 0 H ARG A 76 -13.545 -4.187 0.488 1.00 0.00 H new ATOM 0 HA ARG A 76 -15.640 -2.748 1.727 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -15.454 -4.447 -0.791 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -16.909 -3.577 -0.346 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -15.702 -1.428 -0.356 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -14.167 -2.241 -0.592 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -14.964 -1.391 -2.759 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -14.987 -3.143 -2.789 1.00 0.00 H new ATOM 0 HE ARG A 76 -17.549 -2.124 -1.875 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -15.467 -2.545 -4.669 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -16.807 -2.629 -5.817 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -19.262 -2.230 -3.360 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -18.937 -2.452 -5.082 1.00 0.00 H new ATOM 313 N CYS A 77 -15.857 -6.031 1.744 1.00 0.00 N ATOM 314 CA CYS A 77 -16.570 -7.157 2.331 1.00 0.00 C ATOM 315 C CYS A 77 -16.607 -7.038 3.851 1.00 0.00 C ATOM 316 O CYS A 77 -17.658 -7.201 4.470 1.00 0.00 O ATOM 317 CB CYS A 77 -15.881 -8.464 1.933 1.00 0.00 C ATOM 318 SG CYS A 77 -16.791 -9.857 2.642 1.00 0.00 S ATOM 0 H CYS A 77 -15.025 -6.287 1.212 1.00 0.00 H new ATOM 0 HA CYS A 77 -17.594 -7.154 1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -15.844 -8.553 0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -14.851 -8.469 2.289 1.00 0.00 H new ATOM 0 HG CYS A 77 -16.211 -10.971 2.305 1.00 0.00 H new ATOM 324 N SER A 78 -15.454 -6.757 4.447 1.00 0.00 N ATOM 325 CA SER A 78 -15.364 -6.623 5.897 1.00 0.00 C ATOM 326 C SER A 78 -16.225 -5.460 6.385 1.00 0.00 C ATOM 327 O SER A 78 -16.796 -5.513 7.474 1.00 0.00 O ATOM 328 CB SER A 78 -13.912 -6.391 6.311 1.00 0.00 C ATOM 329 OG SER A 78 -13.456 -5.165 5.755 1.00 0.00 O ATOM 0 H SER A 78 -14.573 -6.618 3.952 1.00 0.00 H new ATOM 0 HA SER A 78 -15.729 -7.545 6.350 1.00 0.00 H new ATOM 0 HB2 SER A 78 -13.831 -6.363 7.398 1.00 0.00 H new ATOM 0 HB3 SER A 78 -13.287 -7.215 5.966 1.00 0.00 H new ATOM 0 HG SER A 78 -14.046 -4.900 5.019 1.00 0.00 H new