USER MOD reduce.3.24.130724 H: found=0, std=0, add=139, rem=0, adj=4 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 -154:sc= -0.137 (180deg=-0.957) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.0002) 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 -0.027 -6.319 -2.298 1.00 0.00 N ATOM 75 CA ARG A 64 1.057 -5.766 -3.100 1.00 0.00 C ATOM 76 C ARG A 64 1.019 -6.381 -4.493 1.00 0.00 C ATOM 77 O ARG A 64 2.055 -6.605 -5.118 1.00 0.00 O ATOM 78 CB ARG A 64 2.407 -6.057 -2.428 1.00 0.00 C ATOM 79 CG ARG A 64 3.475 -5.093 -2.956 1.00 0.00 C ATOM 80 CD ARG A 64 4.809 -5.380 -2.263 1.00 0.00 C ATOM 81 NE ARG A 64 5.813 -4.408 -2.680 1.00 0.00 N ATOM 82 CZ ARG A 64 7.052 -4.453 -2.201 1.00 0.00 C ATOM 83 NH1 ARG A 64 7.387 -5.375 -1.341 1.00 0.00 N ATOM 84 NH2 ARG A 64 7.933 -3.572 -2.590 1.00 0.00 N ATOM 0 HA ARG A 64 0.935 -4.686 -3.181 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.314 -5.953 -1.347 1.00 0.00 H new ATOM 0 HB3 ARG A 64 2.706 -7.087 -2.625 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.582 -5.207 -4.035 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.172 -4.062 -2.773 1.00 0.00 H new ATOM 0 HD2 ARG A 64 4.681 -5.340 -1.181 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.145 -6.388 -2.507 1.00 0.00 H new ATOM 0 HE ARG A 64 5.560 -3.682 -3.350 1.00 0.00 H new ATOM 0 HH11 ARG A 64 6.698 -6.062 -1.036 1.00 0.00 H new ATOM 0 HH12 ARG A 64 8.338 -5.409 -0.974 1.00 0.00 H new ATOM 0 HH21 ARG A 64 7.670 -2.850 -3.261 1.00 0.00 H new ATOM 0 HH22 ARG A 64 8.884 -3.606 -2.223 1.00 0.00 H new ATOM 98 N MET A 65 -0.191 -6.655 -4.972 1.00 0.00 N ATOM 99 CA MET A 65 -0.369 -7.244 -6.293 1.00 0.00 C ATOM 100 C MET A 65 -1.748 -6.891 -6.843 1.00 0.00 C ATOM 101 O MET A 65 -1.879 -6.454 -7.984 1.00 0.00 O ATOM 102 CB MET A 65 -0.217 -8.765 -6.214 1.00 0.00 C ATOM 103 CG MET A 65 -0.144 -9.345 -7.628 1.00 0.00 C ATOM 104 SD MET A 65 0.005 -11.149 -7.535 1.00 0.00 S ATOM 105 CE MET A 65 1.681 -11.226 -6.850 1.00 0.00 C ATOM 0 H MET A 65 -1.059 -6.479 -4.466 1.00 0.00 H new ATOM 0 HA MET A 65 0.394 -6.844 -6.961 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.684 -9.023 -5.657 1.00 0.00 H new ATOM 0 HB3 MET A 65 -1.060 -9.198 -5.675 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.036 -9.072 -8.191 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.710 -8.926 -8.161 1.00 0.00 H new ATOM 0 HE1 MET A 65 2.146 -12.171 -7.130 1.00 0.00 H new ATOM 0 HE2 MET A 65 2.273 -10.400 -7.244 1.00 0.00 H new ATOM 0 HE3 MET A 65 1.634 -11.153 -5.763 1.00 0.00 H new ATOM 115 N LEU A 66 -2.772 -7.073 -6.010 1.00 0.00 N ATOM 116 CA LEU A 66 -4.151 -6.761 -6.395 1.00 0.00 C ATOM 117 C LEU A 66 -4.809 -5.908 -5.315 1.00 0.00 C ATOM 118 O LEU A 66 -5.821 -6.299 -4.734 1.00 0.00 O ATOM 119 CB LEU A 66 -4.945 -8.059 -6.569 1.00 0.00 C ATOM 120 CG LEU A 66 -4.295 -8.936 -7.649 1.00 0.00 C ATOM 121 CD1 LEU A 66 -5.004 -10.293 -7.686 1.00 0.00 C ATOM 122 CD2 LEU A 66 -4.411 -8.259 -9.026 1.00 0.00 C ATOM 0 H LEU A 66 -2.674 -7.436 -5.062 1.00 0.00 H new ATOM 0 HA LEU A 66 -4.141 -6.211 -7.336 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.982 -8.601 -5.624 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.974 -7.830 -6.846 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.240 -9.073 -7.412 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.548 -10.921 -8.451 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.911 -10.779 -6.715 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -6.059 -10.146 -7.919 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -3.946 -8.891 -9.783 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -5.463 -8.112 -9.272 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -3.906 -7.293 -9.000 1.00 0.00 H new ATOM 134 N PRO A 67 -4.253 -4.757 -5.041 1.00 0.00 N ATOM 135 CA PRO A 67 -4.798 -3.829 -4.008 1.00 0.00 C ATOM 136 C PRO A 67 -6.094 -3.164 -4.462 1.00 0.00 C ATOM 137 O PRO A 67 -6.888 -2.702 -3.642 1.00 0.00 O ATOM 138 CB PRO A 67 -3.671 -2.803 -3.821 1.00 0.00 C ATOM 139 CG PRO A 67 -2.966 -2.778 -5.140 1.00 0.00 C ATOM 140 CD PRO A 67 -3.042 -4.209 -5.681 1.00 0.00 C ATOM 0 HA PRO A 67 -5.064 -4.342 -3.084 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.067 -1.821 -3.564 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -2.997 -3.096 -3.016 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.442 -2.075 -5.824 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.930 -2.458 -5.024 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.121 -4.223 -6.768 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.154 -4.785 -5.419 1.00 0.00 H new ATOM 148 N GLN A 68 -6.299 -3.114 -5.777 1.00 0.00 N ATOM 149 CA GLN A 68 -7.504 -2.499 -6.343 1.00 0.00 C ATOM 150 C GLN A 68 -8.464 -3.567 -6.846 1.00 0.00 C ATOM 151 O GLN A 68 -9.090 -3.414 -7.894 1.00 0.00 O ATOM 152 CB GLN A 68 -7.138 -1.549 -7.485 1.00 0.00 C ATOM 153 CG GLN A 68 -6.406 -2.310 -8.598 1.00 0.00 C ATOM 154 CD GLN A 68 -6.035 -1.351 -9.723 1.00 0.00 C ATOM 155 OE1 GLN A 68 -6.907 -0.698 -10.297 1.00 0.00 O ATOM 156 NE2 GLN A 68 -4.785 -1.226 -10.076 1.00 0.00 N ATOM 0 H GLN A 68 -5.651 -3.489 -6.470 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.995 -1.928 -5.555 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.040 -1.086 -7.885 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.506 -0.744 -7.109 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.508 -2.781 -8.199 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -7.040 -3.108 -8.983 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.064 -1.768 -9.600 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -4.529 -0.587 -10.828 1.00 0.00 H new ATOM 165 N LEU A 69 -8.582 -4.645 -6.084 1.00 0.00 N ATOM 166 CA LEU A 69 -9.476 -5.732 -6.455 1.00 0.00 C ATOM 167 C LEU A 69 -9.616 -6.717 -5.298 1.00 0.00 C ATOM 168 O LEU A 69 -10.691 -6.835 -4.712 1.00 0.00 O ATOM 169 CB LEU A 69 -8.939 -6.448 -7.702 1.00 0.00 C ATOM 170 CG LEU A 69 -9.862 -7.612 -8.100 1.00 0.00 C ATOM 171 CD1 LEU A 69 -11.273 -7.089 -8.414 1.00 0.00 C ATOM 172 CD2 LEU A 69 -9.281 -8.302 -9.338 1.00 0.00 C ATOM 0 H LEU A 69 -8.074 -4.790 -5.211 1.00 0.00 H new ATOM 0 HA LEU A 69 -10.460 -5.320 -6.681 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -8.860 -5.741 -8.528 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -7.935 -6.824 -7.507 1.00 0.00 H new ATOM 0 HG LEU A 69 -9.929 -8.320 -7.274 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -11.916 -7.923 -8.694 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -11.682 -6.595 -7.533 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -11.222 -6.377 -9.238 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -9.927 -9.130 -9.630 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -9.216 -7.586 -10.157 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -8.285 -8.682 -9.109 1.00 0.00 H new ATOM 184 N VAL A 70 -8.536 -7.413 -4.956 1.00 0.00 N ATOM 185 CA VAL A 70 -8.605 -8.358 -3.848 1.00 0.00 C ATOM 186 C VAL A 70 -8.882 -7.610 -2.551 1.00 0.00 C ATOM 187 O VAL A 70 -9.805 -7.943 -1.812 1.00 0.00 O ATOM 188 CB VAL A 70 -7.288 -9.128 -3.733 1.00 0.00 C ATOM 189 CG1 VAL A 70 -7.287 -9.956 -2.442 1.00 0.00 C ATOM 190 CG2 VAL A 70 -7.149 -10.061 -4.936 1.00 0.00 C ATOM 0 H VAL A 70 -7.628 -7.345 -5.415 1.00 0.00 H new ATOM 0 HA VAL A 70 -9.413 -9.066 -4.034 1.00 0.00 H new ATOM 0 HB VAL A 70 -6.454 -8.427 -3.711 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.348 -10.504 -2.362 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.394 -9.292 -1.584 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -8.118 -10.661 -2.461 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -6.212 -10.614 -4.862 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -7.984 -10.762 -4.951 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -7.152 -9.474 -5.854 1.00 0.00 H new ATOM 200 N CYS A 71 -8.090 -6.577 -2.301 1.00 0.00 N ATOM 201 CA CYS A 71 -8.267 -5.761 -1.115 1.00 0.00 C ATOM 202 C CYS A 71 -9.565 -4.985 -1.227 1.00 0.00 C ATOM 203 O CYS A 71 -10.282 -4.799 -0.247 1.00 0.00 O ATOM 204 CB CYS A 71 -7.103 -4.789 -0.956 1.00 0.00 C ATOM 205 SG CYS A 71 -5.609 -5.710 -0.517 1.00 0.00 S ATOM 0 H CYS A 71 -7.321 -6.287 -2.904 1.00 0.00 H new ATOM 0 HA CYS A 71 -8.300 -6.412 -0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -6.945 -4.238 -1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -7.331 -4.054 -0.184 1.00 0.00 H new ATOM 0 HG CYS A 71 -4.614 -4.884 -0.383 1.00 0.00 H new ATOM 211 N ARG A 72 -9.850 -4.519 -2.437 1.00 0.00 N ATOM 212 CA ARG A 72 -11.054 -3.743 -2.670 1.00 0.00 C ATOM 213 C ARG A 72 -12.295 -4.558 -2.315 1.00 0.00 C ATOM 214 O ARG A 72 -13.171 -4.086 -1.591 1.00 0.00 O ATOM 215 CB ARG A 72 -11.112 -3.311 -4.141 1.00 0.00 C ATOM 216 CG ARG A 72 -12.340 -2.420 -4.398 1.00 0.00 C ATOM 217 CD ARG A 72 -12.214 -1.091 -3.633 1.00 0.00 C ATOM 218 NE ARG A 72 -12.724 -1.235 -2.273 1.00 0.00 N ATOM 219 CZ ARG A 72 -12.727 -0.209 -1.430 1.00 0.00 C ATOM 220 NH1 ARG A 72 -12.276 0.955 -1.815 1.00 0.00 N ATOM 221 NH2 ARG A 72 -13.181 -0.363 -0.216 1.00 0.00 N ATOM 0 H ARG A 72 -9.268 -4.665 -3.262 1.00 0.00 H new ATOM 0 HA ARG A 72 -11.030 -2.858 -2.034 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -10.203 -2.770 -4.402 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -11.155 -4.191 -4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -12.436 -2.224 -5.466 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -13.246 -2.941 -4.087 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -11.170 -0.778 -3.605 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -12.767 -0.310 -4.155 1.00 0.00 H new ATOM 0 HE ARG A 72 -13.084 -2.138 -1.965 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -11.921 1.076 -2.764 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -12.279 1.743 -1.167 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -13.534 -1.272 0.085 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -13.183 0.425 0.431 1.00 0.00 H new ATOM 235 N LEU A 73 -12.357 -5.786 -2.818 1.00 0.00 N ATOM 236 CA LEU A 73 -13.494 -6.658 -2.534 1.00 0.00 C ATOM 237 C LEU A 73 -13.520 -7.032 -1.057 1.00 0.00 C ATOM 238 O LEU A 73 -14.576 -7.050 -0.423 1.00 0.00 O ATOM 239 CB LEU A 73 -13.392 -7.937 -3.374 1.00 0.00 C ATOM 240 CG LEU A 73 -13.629 -7.625 -4.860 1.00 0.00 C ATOM 241 CD1 LEU A 73 -13.248 -8.855 -5.692 1.00 0.00 C ATOM 242 CD2 LEU A 73 -15.111 -7.280 -5.112 1.00 0.00 C ATOM 0 H LEU A 73 -11.643 -6.198 -3.418 1.00 0.00 H new ATOM 0 HA LEU A 73 -14.410 -6.124 -2.785 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -12.408 -8.387 -3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -14.125 -8.666 -3.028 1.00 0.00 H new ATOM 0 HG LEU A 73 -13.018 -6.769 -5.146 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -13.412 -8.645 -6.749 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -12.197 -9.093 -5.529 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -13.863 -9.703 -5.391 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -15.259 -7.062 -6.170 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -15.735 -8.126 -4.825 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -15.387 -6.408 -4.520 1.00 0.00 H new ATOM 254 N VAL A 74 -12.344 -7.339 -0.524 1.00 0.00 N ATOM 255 CA VAL A 74 -12.213 -7.729 0.874 1.00 0.00 C ATOM 256 C VAL A 74 -12.580 -6.589 1.823 1.00 0.00 C ATOM 257 O VAL A 74 -13.333 -6.790 2.777 1.00 0.00 O ATOM 258 CB VAL A 74 -10.777 -8.194 1.130 1.00 0.00 C ATOM 259 CG1 VAL A 74 -10.542 -8.362 2.638 1.00 0.00 C ATOM 260 CG2 VAL A 74 -10.554 -9.544 0.434 1.00 0.00 C ATOM 0 H VAL A 74 -11.465 -7.325 -1.041 1.00 0.00 H new ATOM 0 HA VAL A 74 -12.910 -8.543 1.070 1.00 0.00 H new ATOM 0 HB VAL A 74 -10.083 -7.451 0.738 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -9.518 -8.693 2.812 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -10.705 -7.408 3.140 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -11.235 -9.104 3.034 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -9.533 -9.881 0.612 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -11.253 -10.279 0.833 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -10.717 -9.432 -0.638 1.00 0.00 H new ATOM 270 N LEU A 75 -12.045 -5.398 1.573 1.00 0.00 N ATOM 271 CA LEU A 75 -12.340 -4.267 2.443 1.00 0.00 C ATOM 272 C LEU A 75 -13.825 -3.955 2.402 1.00 0.00 C ATOM 273 O LEU A 75 -14.458 -3.743 3.435 1.00 0.00 O ATOM 274 CB LEU A 75 -11.539 -3.035 2.009 1.00 0.00 C ATOM 275 CG LEU A 75 -10.048 -3.232 2.328 1.00 0.00 C ATOM 276 CD1 LEU A 75 -9.243 -2.110 1.662 1.00 0.00 C ATOM 277 CD2 LEU A 75 -9.808 -3.202 3.854 1.00 0.00 C ATOM 0 H LEU A 75 -11.419 -5.194 0.794 1.00 0.00 H new ATOM 0 HA LEU A 75 -12.056 -4.529 3.462 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -11.670 -2.865 0.940 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.914 -2.149 2.522 1.00 0.00 H new ATOM 0 HG LEU A 75 -9.729 -4.202 1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -8.184 -2.242 1.883 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.396 -2.144 0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.577 -1.146 2.046 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -8.747 -3.343 4.058 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -10.130 -2.240 4.254 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -10.378 -4.001 4.328 1.00 0.00 H new ATOM 289 N ARG A 76 -14.387 -3.956 1.203 1.00 0.00 N ATOM 290 CA ARG A 76 -15.810 -3.696 1.053 1.00 0.00 C ATOM 291 C ARG A 76 -16.624 -4.795 1.725 1.00 0.00 C ATOM 292 O ARG A 76 -17.658 -4.529 2.339 1.00 0.00 O ATOM 293 CB ARG A 76 -16.184 -3.582 -0.426 1.00 0.00 C ATOM 294 CG ARG A 76 -15.644 -2.263 -0.989 1.00 0.00 C ATOM 295 CD ARG A 76 -16.141 -2.064 -2.422 1.00 0.00 C ATOM 296 NE ARG A 76 -15.509 -3.019 -3.322 1.00 0.00 N ATOM 297 CZ ARG A 76 -15.820 -3.050 -4.614 1.00 0.00 C ATOM 298 NH1 ARG A 76 -16.720 -2.233 -5.088 1.00 0.00 N ATOM 299 NH2 ARG A 76 -15.227 -3.898 -5.409 1.00 0.00 N ATOM 0 H ARG A 76 -13.888 -4.131 0.331 1.00 0.00 H new ATOM 0 HA ARG A 76 -16.040 -2.748 1.539 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -15.771 -4.423 -0.982 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -17.267 -3.623 -0.543 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -15.969 -1.431 -0.364 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -14.554 -2.269 -0.971 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -17.224 -2.185 -2.457 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -15.923 -1.048 -2.750 1.00 0.00 H new ATOM 0 HE ARG A 76 -14.818 -3.673 -2.956 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -17.185 -1.571 -4.467 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -16.959 -2.257 -6.079 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -14.524 -4.538 -5.039 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -15.466 -3.921 -6.400 1.00 0.00 H new ATOM 313 N CYS A 77 -16.153 -6.030 1.599 1.00 0.00 N ATOM 314 CA CYS A 77 -16.844 -7.168 2.189 1.00 0.00 C ATOM 315 C CYS A 77 -16.942 -7.028 3.707 1.00 0.00 C ATOM 316 O CYS A 77 -18.012 -7.223 4.285 1.00 0.00 O ATOM 317 CB CYS A 77 -16.099 -8.459 1.844 1.00 0.00 C ATOM 318 SG CYS A 77 -16.981 -9.865 2.558 1.00 0.00 S ATOM 0 H CYS A 77 -15.298 -6.268 1.095 1.00 0.00 H new ATOM 0 HA CYS A 77 -17.854 -7.201 1.780 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -16.025 -8.572 0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -15.081 -8.419 2.230 1.00 0.00 H new ATOM 0 HG CYS A 77 -16.353 -10.965 2.266 1.00 0.00 H new ATOM 324 N SER A 78 -15.823 -6.699 4.352 1.00 0.00 N ATOM 325 CA SER A 78 -15.808 -6.551 5.807 1.00 0.00 C ATOM 326 C SER A 78 -16.259 -5.153 6.225 1.00 0.00 C ATOM 327 O SER A 78 -17.368 -4.978 6.731 1.00 0.00 O ATOM 328 CB SER A 78 -14.397 -6.812 6.340 1.00 0.00 C ATOM 329 OG SER A 78 -14.058 -8.175 6.113 1.00 0.00 O ATOM 0 H SER A 78 -14.926 -6.532 3.897 1.00 0.00 H new ATOM 0 HA SER A 78 -16.503 -7.277 6.228 1.00 0.00 H new ATOM 0 HB2 SER A 78 -13.680 -6.158 5.843 1.00 0.00 H new ATOM 0 HB3 SER A 78 -14.349 -6.585 7.405 1.00 0.00 H new ATOM 0 HG SER A 78 -13.154 -8.348 6.451 1.00 0.00 H new