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 158:sc= -0.0312 (180deg=-0.643) USER MOD Single : A 68 GLN : amide:sc= -0.221 X(o=-0.22,f=-0.22) 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 77:sc= 0.00544 USER MOD ----------------------------------------------------------------- ATOM 74 N ARG A 64 -0.027 -6.575 -2.424 1.00 0.00 N ATOM 75 CA ARG A 64 1.082 -5.880 -3.057 1.00 0.00 C ATOM 76 C ARG A 64 1.071 -6.147 -4.560 1.00 0.00 C ATOM 77 O ARG A 64 2.101 -6.057 -5.229 1.00 0.00 O ATOM 78 CB ARG A 64 2.414 -6.342 -2.446 1.00 0.00 C ATOM 79 CG ARG A 64 3.503 -5.289 -2.693 1.00 0.00 C ATOM 80 CD ARG A 64 4.778 -5.690 -1.949 1.00 0.00 C ATOM 81 NE ARG A 64 4.539 -5.713 -0.511 1.00 0.00 N ATOM 82 CZ ARG A 64 5.474 -6.130 0.335 1.00 0.00 C ATOM 83 NH1 ARG A 64 6.632 -6.527 -0.116 1.00 0.00 N ATOM 84 NH2 ARG A 64 5.235 -6.140 1.618 1.00 0.00 N ATOM 0 HA ARG A 64 0.973 -4.809 -2.887 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.294 -6.507 -1.375 1.00 0.00 H new ATOM 0 HB3 ARG A 64 2.713 -7.294 -2.884 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.704 -5.202 -3.761 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.162 -4.311 -2.352 1.00 0.00 H new ATOM 0 HD2 ARG A 64 5.110 -6.672 -2.285 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.578 -4.987 -2.180 1.00 0.00 H new ATOM 0 HE ARG A 64 3.637 -5.403 -0.148 1.00 0.00 H new ATOM 0 HH11 ARG A 64 6.819 -6.517 -1.119 1.00 0.00 H new ATOM 0 HH12 ARG A 64 7.350 -6.847 0.534 1.00 0.00 H new ATOM 0 HH21 ARG A 64 4.330 -5.828 1.971 1.00 0.00 H new ATOM 0 HH22 ARG A 64 5.953 -6.460 2.268 1.00 0.00 H new ATOM 98 N MET A 65 -0.110 -6.470 -5.087 1.00 0.00 N ATOM 99 CA MET A 65 -0.254 -6.744 -6.518 1.00 0.00 C ATOM 100 C MET A 65 -1.679 -6.433 -6.982 1.00 0.00 C ATOM 101 O MET A 65 -1.880 -5.918 -8.082 1.00 0.00 O ATOM 102 CB MET A 65 0.083 -8.205 -6.819 1.00 0.00 C ATOM 103 CG MET A 65 -0.017 -8.447 -8.328 1.00 0.00 C ATOM 104 SD MET A 65 0.576 -10.115 -8.717 1.00 0.00 S ATOM 105 CE MET A 65 -0.794 -11.039 -7.979 1.00 0.00 C ATOM 0 H MET A 65 -0.974 -6.548 -4.551 1.00 0.00 H new ATOM 0 HA MET A 65 0.441 -6.103 -7.060 1.00 0.00 H new ATOM 0 HB2 MET A 65 1.088 -8.438 -6.468 1.00 0.00 H new ATOM 0 HB3 MET A 65 -0.602 -8.865 -6.287 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.050 -8.331 -8.657 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.574 -7.705 -8.865 1.00 0.00 H new ATOM 0 HE1 MET A 65 -0.845 -12.032 -8.425 1.00 0.00 H new ATOM 0 HE2 MET A 65 -0.634 -11.132 -6.905 1.00 0.00 H new ATOM 0 HE3 MET A 65 -1.730 -10.510 -8.162 1.00 0.00 H new ATOM 115 N LEU A 66 -2.665 -6.723 -6.130 1.00 0.00 N ATOM 116 CA LEU A 66 -4.066 -6.446 -6.449 1.00 0.00 C ATOM 117 C LEU A 66 -4.712 -5.682 -5.300 1.00 0.00 C ATOM 118 O LEU A 66 -5.703 -6.130 -4.722 1.00 0.00 O ATOM 119 CB LEU A 66 -4.820 -7.761 -6.668 1.00 0.00 C ATOM 120 CG LEU A 66 -4.170 -8.563 -7.803 1.00 0.00 C ATOM 121 CD1 LEU A 66 -4.835 -9.939 -7.890 1.00 0.00 C ATOM 122 CD2 LEU A 66 -4.342 -7.823 -9.141 1.00 0.00 C ATOM 0 H LEU A 66 -2.519 -7.149 -5.215 1.00 0.00 H new ATOM 0 HA LEU A 66 -4.111 -5.847 -7.358 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.816 -8.348 -5.750 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.863 -7.555 -6.910 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.106 -8.678 -7.598 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.377 -10.514 -8.695 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.703 -10.467 -6.946 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -5.899 -9.817 -8.091 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -3.877 -8.401 -9.939 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -5.404 -7.699 -9.354 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -3.867 -6.844 -9.079 1.00 0.00 H new ATOM 134 N PRO A 67 -4.170 -4.537 -4.966 1.00 0.00 N ATOM 135 CA PRO A 67 -4.707 -3.687 -3.866 1.00 0.00 C ATOM 136 C PRO A 67 -6.037 -3.040 -4.246 1.00 0.00 C ATOM 137 O PRO A 67 -6.819 -2.647 -3.381 1.00 0.00 O ATOM 138 CB PRO A 67 -3.605 -2.638 -3.652 1.00 0.00 C ATOM 139 CG PRO A 67 -2.932 -2.526 -4.983 1.00 0.00 C ATOM 140 CD PRO A 67 -2.984 -3.926 -5.594 1.00 0.00 C ATOM 0 HA PRO A 67 -4.927 -4.258 -2.964 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.023 -1.682 -3.337 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -2.904 -2.951 -2.878 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.441 -1.802 -5.619 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.903 -2.185 -4.873 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.081 -3.886 -6.679 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.079 -4.492 -5.376 1.00 0.00 H new ATOM 148 N GLN A 68 -6.285 -2.936 -5.549 1.00 0.00 N ATOM 149 CA GLN A 68 -7.527 -2.342 -6.048 1.00 0.00 C ATOM 150 C GLN A 68 -8.451 -3.426 -6.577 1.00 0.00 C ATOM 151 O GLN A 68 -9.074 -3.270 -7.629 1.00 0.00 O ATOM 152 CB GLN A 68 -7.230 -1.342 -7.168 1.00 0.00 C ATOM 153 CG GLN A 68 -6.300 -0.237 -6.654 1.00 0.00 C ATOM 154 CD GLN A 68 -6.960 0.519 -5.505 1.00 0.00 C ATOM 155 OE1 GLN A 68 -8.050 1.068 -5.666 1.00 0.00 O ATOM 156 NE2 GLN A 68 -6.359 0.580 -4.347 1.00 0.00 N ATOM 0 H GLN A 68 -5.646 -3.253 -6.278 1.00 0.00 H new ATOM 0 HA GLN A 68 -8.012 -1.822 -5.222 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.767 -1.855 -8.011 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -8.160 -0.905 -7.532 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.358 -0.672 -6.319 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -6.062 0.453 -7.463 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -5.456 0.124 -4.216 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -6.793 1.083 -3.573 1.00 0.00 H new ATOM 165 N LEU A 69 -8.536 -4.525 -5.842 1.00 0.00 N ATOM 166 CA LEU A 69 -9.389 -5.634 -6.244 1.00 0.00 C ATOM 167 C LEU A 69 -9.521 -6.643 -5.105 1.00 0.00 C ATOM 168 O LEU A 69 -10.589 -6.765 -4.507 1.00 0.00 O ATOM 169 CB LEU A 69 -8.808 -6.315 -7.500 1.00 0.00 C ATOM 170 CG LEU A 69 -9.932 -6.922 -8.353 1.00 0.00 C ATOM 171 CD1 LEU A 69 -9.342 -7.461 -9.658 1.00 0.00 C ATOM 172 CD2 LEU A 69 -10.596 -8.065 -7.582 1.00 0.00 C ATOM 0 H LEU A 69 -8.028 -4.673 -4.970 1.00 0.00 H new ATOM 0 HA LEU A 69 -10.381 -5.249 -6.479 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -8.249 -5.588 -8.089 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -8.105 -7.095 -7.206 1.00 0.00 H new ATOM 0 HG LEU A 69 -10.675 -6.157 -8.577 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -10.137 -7.893 -10.266 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -8.867 -6.647 -10.206 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -8.601 -8.228 -9.433 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -11.394 -8.496 -8.187 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -9.855 -8.832 -7.359 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -11.013 -7.682 -6.651 1.00 0.00 H new ATOM 184 N VAL A 70 -8.445 -7.359 -4.789 1.00 0.00 N ATOM 185 CA VAL A 70 -8.514 -8.323 -3.699 1.00 0.00 C ATOM 186 C VAL A 70 -8.764 -7.594 -2.387 1.00 0.00 C ATOM 187 O VAL A 70 -9.681 -7.924 -1.639 1.00 0.00 O ATOM 188 CB VAL A 70 -7.209 -9.114 -3.609 1.00 0.00 C ATOM 189 CG1 VAL A 70 -7.216 -9.968 -2.335 1.00 0.00 C ATOM 190 CG2 VAL A 70 -7.089 -10.025 -4.833 1.00 0.00 C ATOM 0 H VAL A 70 -7.541 -7.293 -5.257 1.00 0.00 H new ATOM 0 HA VAL A 70 -9.333 -9.016 -3.891 1.00 0.00 H new ATOM 0 HB VAL A 70 -6.364 -8.426 -3.579 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.286 -10.532 -2.270 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.309 -9.320 -1.463 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -8.058 -10.659 -2.365 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -6.160 -10.592 -4.775 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -7.934 -10.714 -4.858 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -7.088 -9.419 -5.739 1.00 0.00 H new ATOM 200 N CYS A 71 -7.948 -6.580 -2.135 1.00 0.00 N ATOM 201 CA CYS A 71 -8.087 -5.780 -0.935 1.00 0.00 C ATOM 202 C CYS A 71 -9.371 -4.977 -1.014 1.00 0.00 C ATOM 203 O CYS A 71 -10.065 -4.786 -0.018 1.00 0.00 O ATOM 204 CB CYS A 71 -6.898 -4.834 -0.785 1.00 0.00 C ATOM 205 SG CYS A 71 -5.414 -5.793 -0.397 1.00 0.00 S ATOM 0 H CYS A 71 -7.184 -6.295 -2.748 1.00 0.00 H new ATOM 0 HA CYS A 71 -8.118 -6.441 -0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -6.750 -4.270 -1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -7.093 -4.109 0.005 1.00 0.00 H new ATOM 0 HG CYS A 71 -4.399 -4.990 -0.271 1.00 0.00 H new ATOM 211 N ARG A 72 -9.673 -4.495 -2.215 1.00 0.00 N ATOM 212 CA ARG A 72 -10.865 -3.692 -2.418 1.00 0.00 C ATOM 213 C ARG A 72 -12.118 -4.485 -2.048 1.00 0.00 C ATOM 214 O ARG A 72 -12.967 -4.001 -1.300 1.00 0.00 O ATOM 215 CB ARG A 72 -10.944 -3.251 -3.886 1.00 0.00 C ATOM 216 CG ARG A 72 -12.153 -2.325 -4.110 1.00 0.00 C ATOM 217 CD ARG A 72 -11.966 -0.998 -3.355 1.00 0.00 C ATOM 218 NE ARG A 72 -12.446 -1.121 -1.982 1.00 0.00 N ATOM 219 CZ ARG A 72 -12.344 -0.109 -1.128 1.00 0.00 C ATOM 220 NH1 ARG A 72 -11.809 1.018 -1.510 1.00 0.00 N ATOM 221 NH2 ARG A 72 -12.774 -0.244 0.098 1.00 0.00 N ATOM 0 H ARG A 72 -9.112 -4.647 -3.053 1.00 0.00 H new ATOM 0 HA ARG A 72 -10.809 -2.814 -1.775 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -10.026 -2.734 -4.166 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -11.025 -4.126 -4.530 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -12.276 -2.129 -5.175 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -13.064 -2.818 -3.770 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -10.913 -0.718 -3.355 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -12.507 -0.202 -3.866 1.00 0.00 H new ATOM 0 HE ARG A 72 -12.866 -1.998 -1.674 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -11.468 1.123 -2.466 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -11.731 1.794 -0.853 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -13.188 -1.126 0.399 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -12.696 0.533 0.754 1.00 0.00 H new ATOM 235 N LEU A 73 -12.225 -5.703 -2.565 1.00 0.00 N ATOM 236 CA LEU A 73 -13.378 -6.545 -2.268 1.00 0.00 C ATOM 237 C LEU A 73 -13.377 -6.946 -0.800 1.00 0.00 C ATOM 238 O LEU A 73 -14.418 -6.949 -0.142 1.00 0.00 O ATOM 239 CB LEU A 73 -13.349 -7.803 -3.141 1.00 0.00 C ATOM 240 CG LEU A 73 -13.598 -7.435 -4.610 1.00 0.00 C ATOM 241 CD1 LEU A 73 -13.348 -8.670 -5.483 1.00 0.00 C ATOM 242 CD2 LEU A 73 -15.051 -6.945 -4.811 1.00 0.00 C ATOM 0 H LEU A 73 -11.535 -6.127 -3.186 1.00 0.00 H new ATOM 0 HA LEU A 73 -14.284 -5.978 -2.482 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -12.385 -8.301 -3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -14.108 -8.508 -2.801 1.00 0.00 H new ATOM 0 HG LEU A 73 -12.920 -6.631 -4.895 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -13.523 -8.418 -6.529 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -12.317 -9.002 -5.357 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -14.026 -9.470 -5.185 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -15.207 -6.689 -5.859 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -15.745 -7.735 -4.523 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -15.227 -6.065 -4.193 1.00 0.00 H new ATOM 254 N VAL A 74 -12.197 -7.288 -0.298 1.00 0.00 N ATOM 255 CA VAL A 74 -12.052 -7.697 1.092 1.00 0.00 C ATOM 256 C VAL A 74 -12.390 -6.557 2.047 1.00 0.00 C ATOM 257 O VAL A 74 -13.160 -6.739 2.991 1.00 0.00 O ATOM 258 CB VAL A 74 -10.618 -8.182 1.324 1.00 0.00 C ATOM 259 CG1 VAL A 74 -10.365 -8.369 2.826 1.00 0.00 C ATOM 260 CG2 VAL A 74 -10.419 -9.527 0.611 1.00 0.00 C ATOM 0 H VAL A 74 -11.328 -7.290 -0.832 1.00 0.00 H new ATOM 0 HA VAL A 74 -12.753 -8.507 1.293 1.00 0.00 H new ATOM 0 HB VAL A 74 -9.921 -7.442 0.930 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -9.343 -8.714 2.983 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -10.510 -7.419 3.340 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -11.062 -9.107 3.223 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -9.400 -9.877 0.773 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -11.122 -10.258 1.011 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -10.594 -9.402 -0.457 1.00 0.00 H new ATOM 270 N LEU A 75 -11.821 -5.381 1.801 1.00 0.00 N ATOM 271 CA LEU A 75 -12.094 -4.237 2.661 1.00 0.00 C ATOM 272 C LEU A 75 -13.571 -3.884 2.587 1.00 0.00 C ATOM 273 O LEU A 75 -14.206 -3.601 3.601 1.00 0.00 O ATOM 274 CB LEU A 75 -11.248 -3.034 2.232 1.00 0.00 C ATOM 275 CG LEU A 75 -9.768 -3.277 2.566 1.00 0.00 C ATOM 276 CD1 LEU A 75 -8.922 -2.185 1.906 1.00 0.00 C ATOM 277 CD2 LEU A 75 -9.543 -3.253 4.095 1.00 0.00 C ATOM 0 H LEU A 75 -11.180 -5.197 1.029 1.00 0.00 H new ATOM 0 HA LEU A 75 -11.835 -4.496 3.688 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -11.363 -2.863 1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.599 -2.135 2.738 1.00 0.00 H new ATOM 0 HG LEU A 75 -9.475 -4.257 2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -7.870 -2.350 2.138 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.065 -2.217 0.826 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.228 -1.209 2.284 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -8.489 -3.427 4.310 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -9.839 -2.282 4.491 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -10.143 -4.034 4.563 1.00 0.00 H new ATOM 289 N ARG A 76 -14.112 -3.920 1.376 1.00 0.00 N ATOM 290 CA ARG A 76 -15.522 -3.622 1.177 1.00 0.00 C ATOM 291 C ARG A 76 -16.383 -4.657 1.890 1.00 0.00 C ATOM 292 O ARG A 76 -17.408 -4.327 2.487 1.00 0.00 O ATOM 293 CB ARG A 76 -15.852 -3.614 -0.321 1.00 0.00 C ATOM 294 CG ARG A 76 -15.239 -2.381 -1.009 1.00 0.00 C ATOM 295 CD ARG A 76 -16.135 -1.149 -0.815 1.00 0.00 C ATOM 296 NE ARG A 76 -17.453 -1.389 -1.396 1.00 0.00 N ATOM 297 CZ ARG A 76 -17.672 -1.226 -2.697 1.00 0.00 C ATOM 298 NH1 ARG A 76 -16.700 -0.846 -3.481 1.00 0.00 N ATOM 299 NH2 ARG A 76 -18.861 -1.445 -3.192 1.00 0.00 N ATOM 0 H ARG A 76 -13.600 -4.151 0.524 1.00 0.00 H new ATOM 0 HA ARG A 76 -15.734 -2.637 1.594 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -15.471 -4.523 -0.787 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -16.933 -3.614 -0.460 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -14.248 -2.185 -0.599 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -15.110 -2.579 -2.073 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -16.233 -0.925 0.247 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -15.676 -0.279 -1.284 1.00 0.00 H new ATOM 0 HE ARG A 76 -18.219 -1.687 -0.793 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -15.771 -0.674 -3.095 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -16.869 -0.721 -4.479 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -19.622 -1.741 -2.580 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -19.029 -1.320 -4.190 1.00 0.00 H new ATOM 313 N CYS A 77 -15.955 -5.913 1.819 1.00 0.00 N ATOM 314 CA CYS A 77 -16.685 -7.002 2.453 1.00 0.00 C ATOM 315 C CYS A 77 -16.765 -6.786 3.962 1.00 0.00 C ATOM 316 O CYS A 77 -17.836 -6.905 4.560 1.00 0.00 O ATOM 317 CB CYS A 77 -15.986 -8.328 2.160 1.00 0.00 C ATOM 318 SG CYS A 77 -16.918 -9.676 2.926 1.00 0.00 S ATOM 0 H CYS A 77 -15.108 -6.201 1.329 1.00 0.00 H new ATOM 0 HA CYS A 77 -17.697 -7.026 2.049 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -15.915 -8.485 1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -14.967 -8.309 2.547 1.00 0.00 H new ATOM 0 HG CYS A 77 -16.328 -10.807 2.678 1.00 0.00 H new ATOM 324 N SER A 78 -15.629 -6.469 4.572 1.00 0.00 N ATOM 325 CA SER A 78 -15.582 -6.242 6.012 1.00 0.00 C ATOM 326 C SER A 78 -16.456 -5.053 6.396 1.00 0.00 C ATOM 327 O SER A 78 -17.152 -5.083 7.411 1.00 0.00 O ATOM 328 CB SER A 78 -14.142 -5.983 6.453 1.00 0.00 C ATOM 329 OG SER A 78 -13.372 -7.160 6.252 1.00 0.00 O ATOM 0 H SER A 78 -14.733 -6.364 4.096 1.00 0.00 H new ATOM 0 HA SER A 78 -15.960 -7.133 6.514 1.00 0.00 H new ATOM 0 HB2 SER A 78 -13.718 -5.155 5.884 1.00 0.00 H new ATOM 0 HB3 SER A 78 -14.117 -5.693 7.503 1.00 0.00 H new ATOM 0 HG SER A 78 -13.158 -7.252 5.300 1.00 0.00 H new