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 -119:sc= -0.0265 (180deg=-0.387) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.0029) 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= 0.0197 USER MOD ----------------------------------------------------------------- ATOM 74 N ARG A 64 -0.057 -7.090 -2.310 1.00 0.00 N ATOM 75 CA ARG A 64 1.065 -6.500 -3.018 1.00 0.00 C ATOM 76 C ARG A 64 0.977 -6.850 -4.501 1.00 0.00 C ATOM 77 O ARG A 64 1.993 -6.970 -5.184 1.00 0.00 O ATOM 78 CB ARG A 64 2.391 -7.014 -2.432 1.00 0.00 C ATOM 79 CG ARG A 64 3.534 -6.025 -2.723 1.00 0.00 C ATOM 80 CD ARG A 64 3.521 -4.863 -1.717 1.00 0.00 C ATOM 81 NE ARG A 64 4.728 -4.059 -1.869 1.00 0.00 N ATOM 82 CZ ARG A 64 4.915 -2.960 -1.144 1.00 0.00 C ATOM 83 NH1 ARG A 64 4.011 -2.585 -0.279 1.00 0.00 N ATOM 84 NH2 ARG A 64 6.001 -2.254 -1.297 1.00 0.00 N ATOM 0 HA ARG A 64 1.030 -5.417 -2.903 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.289 -7.153 -1.356 1.00 0.00 H new ATOM 0 HB3 ARG A 64 2.629 -7.988 -2.858 1.00 0.00 H new ATOM 0 HG2 ARG A 64 4.491 -6.544 -2.673 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.435 -5.636 -3.736 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.639 -4.243 -1.876 1.00 0.00 H new ATOM 0 HD3 ARG A 64 3.458 -5.252 -0.701 1.00 0.00 H new ATOM 0 HE ARG A 64 5.440 -4.344 -2.542 1.00 0.00 H new ATOM 0 HH11 ARG A 64 3.161 -3.135 -0.159 1.00 0.00 H new ATOM 0 HH12 ARG A 64 4.155 -1.742 0.277 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.707 -2.545 -1.973 1.00 0.00 H new ATOM 0 HH22 ARG A 64 6.144 -1.411 -0.741 1.00 0.00 H new ATOM 98 N MET A 65 -0.254 -7.015 -4.990 1.00 0.00 N ATOM 99 CA MET A 65 -0.475 -7.353 -6.394 1.00 0.00 C ATOM 100 C MET A 65 -1.835 -6.838 -6.854 1.00 0.00 C ATOM 101 O MET A 65 -1.952 -6.242 -7.925 1.00 0.00 O ATOM 102 CB MET A 65 -0.406 -8.873 -6.581 1.00 0.00 C ATOM 103 CG MET A 65 -0.438 -9.222 -8.074 1.00 0.00 C ATOM 104 SD MET A 65 1.060 -8.600 -8.890 1.00 0.00 S ATOM 105 CE MET A 65 2.222 -9.854 -8.288 1.00 0.00 C ATOM 0 H MET A 65 -1.106 -6.920 -4.438 1.00 0.00 H new ATOM 0 HA MET A 65 0.302 -6.881 -6.995 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.506 -9.262 -6.128 1.00 0.00 H new ATOM 0 HB3 MET A 65 -1.243 -9.348 -6.070 1.00 0.00 H new ATOM 0 HG2 MET A 65 -0.510 -10.302 -8.202 1.00 0.00 H new ATOM 0 HG3 MET A 65 -1.323 -8.787 -8.539 1.00 0.00 H new ATOM 0 HE1 MET A 65 3.003 -9.373 -7.699 1.00 0.00 H new ATOM 0 HE2 MET A 65 1.690 -10.574 -7.666 1.00 0.00 H new ATOM 0 HE3 MET A 65 2.672 -10.370 -9.136 1.00 0.00 H new ATOM 115 N LEU A 66 -2.860 -7.054 -6.029 1.00 0.00 N ATOM 116 CA LEU A 66 -4.216 -6.594 -6.345 1.00 0.00 C ATOM 117 C LEU A 66 -4.799 -5.845 -5.152 1.00 0.00 C ATOM 118 O LEU A 66 -5.830 -6.238 -4.607 1.00 0.00 O ATOM 119 CB LEU A 66 -5.103 -7.797 -6.677 1.00 0.00 C ATOM 120 CG LEU A 66 -4.525 -8.568 -7.873 1.00 0.00 C ATOM 121 CD1 LEU A 66 -5.319 -9.862 -8.070 1.00 0.00 C ATOM 122 CD2 LEU A 66 -4.610 -7.713 -9.151 1.00 0.00 C ATOM 0 H LEU A 66 -2.779 -7.544 -5.138 1.00 0.00 H new ATOM 0 HA LEU A 66 -4.175 -5.925 -7.205 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -5.175 -8.455 -5.811 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -6.114 -7.460 -6.906 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.479 -8.801 -7.675 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.912 -10.413 -8.918 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -5.246 -10.474 -7.171 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -6.365 -9.622 -8.261 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -4.197 -8.272 -9.991 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -5.652 -7.468 -9.356 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -4.041 -6.794 -9.012 1.00 0.00 H new ATOM 134 N PRO A 67 -4.157 -4.781 -4.741 1.00 0.00 N ATOM 135 CA PRO A 67 -4.623 -3.961 -3.586 1.00 0.00 C ATOM 136 C PRO A 67 -5.862 -3.138 -3.929 1.00 0.00 C ATOM 137 O PRO A 67 -6.633 -2.761 -3.048 1.00 0.00 O ATOM 138 CB PRO A 67 -3.419 -3.061 -3.278 1.00 0.00 C ATOM 139 CG PRO A 67 -2.721 -2.908 -4.594 1.00 0.00 C ATOM 140 CD PRO A 67 -2.919 -4.238 -5.329 1.00 0.00 C ATOM 0 HA PRO A 67 -4.927 -4.573 -2.737 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -3.735 -2.096 -2.882 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -2.766 -3.513 -2.532 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.140 -2.080 -5.165 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.662 -2.694 -4.452 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.018 -4.090 -6.404 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.075 -4.910 -5.176 1.00 0.00 H new ATOM 148 N GLN A 68 -6.041 -2.860 -5.219 1.00 0.00 N ATOM 149 CA GLN A 68 -7.187 -2.077 -5.685 1.00 0.00 C ATOM 150 C GLN A 68 -8.224 -2.978 -6.336 1.00 0.00 C ATOM 151 O GLN A 68 -8.817 -2.629 -7.357 1.00 0.00 O ATOM 152 CB GLN A 68 -6.736 -1.000 -6.674 1.00 0.00 C ATOM 153 CG GLN A 68 -6.054 -1.643 -7.888 1.00 0.00 C ATOM 154 CD GLN A 68 -5.608 -0.561 -8.865 1.00 0.00 C ATOM 155 OE1 GLN A 68 -6.428 0.228 -9.336 1.00 0.00 O ATOM 156 NE2 GLN A 68 -4.349 -0.477 -9.199 1.00 0.00 N ATOM 0 H GLN A 68 -5.409 -3.164 -5.960 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.639 -1.592 -4.820 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -7.595 -0.413 -7.000 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.047 -0.312 -6.184 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.194 -2.230 -7.565 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -6.742 -2.330 -8.381 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -3.673 -1.132 -8.807 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -4.042 0.244 -9.852 1.00 0.00 H new ATOM 165 N LEU A 69 -8.446 -4.137 -5.731 1.00 0.00 N ATOM 166 CA LEU A 69 -9.419 -5.082 -6.255 1.00 0.00 C ATOM 167 C LEU A 69 -9.665 -6.199 -5.249 1.00 0.00 C ATOM 168 O LEU A 69 -10.754 -6.293 -4.682 1.00 0.00 O ATOM 169 CB LEU A 69 -8.916 -5.663 -7.583 1.00 0.00 C ATOM 170 CG LEU A 69 -9.924 -6.678 -8.149 1.00 0.00 C ATOM 171 CD1 LEU A 69 -11.279 -5.996 -8.404 1.00 0.00 C ATOM 172 CD2 LEU A 69 -9.374 -7.237 -9.465 1.00 0.00 C ATOM 0 H LEU A 69 -7.969 -4.443 -4.883 1.00 0.00 H new ATOM 0 HA LEU A 69 -10.360 -4.561 -6.430 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -8.760 -4.859 -8.302 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -7.951 -6.147 -7.432 1.00 0.00 H new ATOM 0 HG LEU A 69 -10.070 -7.485 -7.431 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -11.984 -6.725 -8.804 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -11.666 -5.594 -7.468 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -11.149 -5.185 -9.121 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -10.080 -7.958 -9.877 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -9.232 -6.422 -10.175 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -8.419 -7.729 -9.281 1.00 0.00 H new ATOM 184 N VAL A 70 -8.665 -7.045 -5.015 1.00 0.00 N ATOM 185 CA VAL A 70 -8.843 -8.127 -4.055 1.00 0.00 C ATOM 186 C VAL A 70 -9.052 -7.548 -2.662 1.00 0.00 C ATOM 187 O VAL A 70 -10.011 -7.885 -1.972 1.00 0.00 O ATOM 188 CB VAL A 70 -7.622 -9.043 -4.060 1.00 0.00 C ATOM 189 CG1 VAL A 70 -7.728 -10.046 -2.908 1.00 0.00 C ATOM 190 CG2 VAL A 70 -7.564 -9.798 -5.389 1.00 0.00 C ATOM 0 H VAL A 70 -7.749 -7.005 -5.463 1.00 0.00 H new ATOM 0 HA VAL A 70 -9.719 -8.710 -4.337 1.00 0.00 H new ATOM 0 HB VAL A 70 -6.718 -8.446 -3.937 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.855 -10.699 -2.913 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.774 -9.509 -1.961 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -8.631 -10.645 -3.029 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -6.693 -10.454 -5.397 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -8.469 -10.394 -5.508 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -7.489 -9.085 -6.210 1.00 0.00 H new ATOM 200 N CYS A 71 -8.153 -6.655 -2.270 1.00 0.00 N ATOM 201 CA CYS A 71 -8.255 -6.008 -0.976 1.00 0.00 C ATOM 202 C CYS A 71 -9.470 -5.099 -0.970 1.00 0.00 C ATOM 203 O CYS A 71 -10.184 -4.998 0.024 1.00 0.00 O ATOM 204 CB CYS A 71 -6.998 -5.192 -0.686 1.00 0.00 C ATOM 205 SG CYS A 71 -5.605 -6.312 -0.409 1.00 0.00 S ATOM 0 H CYS A 71 -7.350 -6.366 -2.829 1.00 0.00 H new ATOM 0 HA CYS A 71 -8.358 -6.769 -0.203 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -6.783 -4.526 -1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -7.153 -4.563 0.191 1.00 0.00 H new ATOM 0 HG CYS A 71 -4.533 -5.619 -0.164 1.00 0.00 H new ATOM 211 N ARG A 72 -9.692 -4.433 -2.098 1.00 0.00 N ATOM 212 CA ARG A 72 -10.818 -3.525 -2.217 1.00 0.00 C ATOM 213 C ARG A 72 -12.127 -4.278 -2.011 1.00 0.00 C ATOM 214 O ARG A 72 -12.985 -3.853 -1.237 1.00 0.00 O ATOM 215 CB ARG A 72 -10.806 -2.867 -3.604 1.00 0.00 C ATOM 216 CG ARG A 72 -11.944 -1.838 -3.728 1.00 0.00 C ATOM 217 CD ARG A 72 -11.698 -0.643 -2.790 1.00 0.00 C ATOM 218 NE ARG A 72 -12.226 -0.921 -1.459 1.00 0.00 N ATOM 219 CZ ARG A 72 -12.109 -0.035 -0.475 1.00 0.00 C ATOM 220 NH1 ARG A 72 -11.521 1.109 -0.693 1.00 0.00 N ATOM 221 NH2 ARG A 72 -12.583 -0.309 0.709 1.00 0.00 N ATOM 0 H ARG A 72 -9.111 -4.506 -2.933 1.00 0.00 H new ATOM 0 HA ARG A 72 -10.734 -2.754 -1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -9.847 -2.377 -3.771 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -10.913 -3.630 -4.375 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -12.016 -1.490 -4.758 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -12.896 -2.309 -3.484 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -10.630 -0.436 -2.728 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -12.173 0.250 -3.197 1.00 0.00 H new ATOM 0 HE ARG A 72 -12.693 -1.810 -1.280 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -11.151 1.324 -1.619 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -11.431 1.789 0.062 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -13.043 -1.203 0.880 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -12.493 0.371 1.464 1.00 0.00 H new ATOM 235 N LEU A 73 -12.270 -5.404 -2.697 1.00 0.00 N ATOM 236 CA LEU A 73 -13.475 -6.216 -2.574 1.00 0.00 C ATOM 237 C LEU A 73 -13.578 -6.802 -1.172 1.00 0.00 C ATOM 238 O LEU A 73 -14.642 -6.789 -0.553 1.00 0.00 O ATOM 239 CB LEU A 73 -13.450 -7.341 -3.611 1.00 0.00 C ATOM 240 CG LEU A 73 -14.711 -8.210 -3.489 1.00 0.00 C ATOM 241 CD1 LEU A 73 -15.976 -7.362 -3.705 1.00 0.00 C ATOM 242 CD2 LEU A 73 -14.645 -9.303 -4.555 1.00 0.00 C ATOM 0 H LEU A 73 -11.572 -5.775 -3.341 1.00 0.00 H new ATOM 0 HA LEU A 73 -14.345 -5.584 -2.752 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -13.387 -6.918 -4.614 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -12.562 -7.956 -3.468 1.00 0.00 H new ATOM 0 HG LEU A 73 -14.756 -8.647 -2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -16.858 -7.995 -3.615 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -16.017 -6.573 -2.954 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -15.950 -6.916 -4.699 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -15.532 -9.933 -4.486 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -14.601 -8.845 -5.543 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -13.755 -9.912 -4.397 1.00 0.00 H new ATOM 254 N VAL A 74 -12.458 -7.322 -0.687 1.00 0.00 N ATOM 255 CA VAL A 74 -12.409 -7.927 0.637 1.00 0.00 C ATOM 256 C VAL A 74 -12.697 -6.904 1.733 1.00 0.00 C ATOM 257 O VAL A 74 -13.513 -7.153 2.621 1.00 0.00 O ATOM 258 CB VAL A 74 -11.026 -8.555 0.845 1.00 0.00 C ATOM 259 CG1 VAL A 74 -10.853 -8.964 2.314 1.00 0.00 C ATOM 260 CG2 VAL A 74 -10.901 -9.803 -0.041 1.00 0.00 C ATOM 0 H VAL A 74 -11.571 -7.337 -1.191 1.00 0.00 H new ATOM 0 HA VAL A 74 -13.181 -8.694 0.700 1.00 0.00 H new ATOM 0 HB VAL A 74 -10.258 -7.829 0.580 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -9.868 -9.409 2.454 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -10.947 -8.084 2.950 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -11.621 -9.690 2.583 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -9.919 -10.254 0.103 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -11.674 -10.522 0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -11.021 -9.520 -1.087 1.00 0.00 H new ATOM 270 N LEU A 75 -12.035 -5.754 1.672 1.00 0.00 N ATOM 271 CA LEU A 75 -12.256 -4.725 2.679 1.00 0.00 C ATOM 272 C LEU A 75 -13.699 -4.250 2.616 1.00 0.00 C ATOM 273 O LEU A 75 -14.353 -4.073 3.643 1.00 0.00 O ATOM 274 CB LEU A 75 -11.308 -3.542 2.454 1.00 0.00 C ATOM 275 CG LEU A 75 -9.864 -3.946 2.797 1.00 0.00 C ATOM 276 CD1 LEU A 75 -8.912 -2.844 2.319 1.00 0.00 C ATOM 277 CD2 LEU A 75 -9.702 -4.144 4.320 1.00 0.00 C ATOM 0 H LEU A 75 -11.354 -5.514 0.951 1.00 0.00 H new ATOM 0 HA LEU A 75 -12.056 -5.148 3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -11.365 -3.213 1.416 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.614 -2.698 3.073 1.00 0.00 H new ATOM 0 HG LEU A 75 -9.629 -4.887 2.299 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -7.885 -3.121 2.558 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.013 -2.719 1.241 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.160 -1.907 2.818 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -8.674 -4.429 4.542 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -9.940 -3.213 4.835 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -10.378 -4.929 4.659 1.00 0.00 H new ATOM 289 N ARG A 76 -14.194 -4.067 1.400 1.00 0.00 N ATOM 290 CA ARG A 76 -15.570 -3.636 1.210 1.00 0.00 C ATOM 291 C ARG A 76 -16.530 -4.699 1.731 1.00 0.00 C ATOM 292 O ARG A 76 -17.550 -4.384 2.346 1.00 0.00 O ATOM 293 CB ARG A 76 -15.839 -3.377 -0.278 1.00 0.00 C ATOM 294 CG ARG A 76 -15.090 -2.117 -0.753 1.00 0.00 C ATOM 295 CD ARG A 76 -15.898 -0.855 -0.427 1.00 0.00 C ATOM 296 NE ARG A 76 -15.198 0.327 -0.923 1.00 0.00 N ATOM 297 CZ ARG A 76 -15.708 1.544 -0.770 1.00 0.00 C ATOM 298 NH1 ARG A 76 -16.855 1.699 -0.164 1.00 0.00 N ATOM 299 NH2 ARG A 76 -15.064 2.584 -1.222 1.00 0.00 N ATOM 0 H ARG A 76 -13.668 -4.209 0.538 1.00 0.00 H new ATOM 0 HA ARG A 76 -15.728 -2.712 1.767 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -15.522 -4.238 -0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -16.909 -3.255 -0.444 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -14.113 -2.065 -0.272 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -14.914 -2.175 -1.827 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -16.887 -0.919 -0.880 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -16.045 -0.775 0.650 1.00 0.00 H new ATOM 0 HE ARG A 76 -14.301 0.216 -1.396 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -17.358 0.886 0.191 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -17.247 2.633 -0.046 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -14.168 2.463 -1.694 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -15.457 3.518 -1.104 1.00 0.00 H new ATOM 313 N CYS A 77 -16.194 -5.958 1.478 1.00 0.00 N ATOM 314 CA CYS A 77 -17.025 -7.070 1.921 1.00 0.00 C ATOM 315 C CYS A 77 -17.138 -7.086 3.442 1.00 0.00 C ATOM 316 O CYS A 77 -18.234 -7.206 3.990 1.00 0.00 O ATOM 317 CB CYS A 77 -16.419 -8.388 1.436 1.00 0.00 C ATOM 318 SG CYS A 77 -17.472 -9.759 1.965 1.00 0.00 S ATOM 0 H CYS A 77 -15.354 -6.234 0.970 1.00 0.00 H new ATOM 0 HA CYS A 77 -18.023 -6.948 1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -16.328 -8.382 0.350 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -15.414 -8.510 1.839 1.00 0.00 H new ATOM 0 HG CYS A 77 -16.962 -10.882 1.553 1.00 0.00 H new ATOM 324 N SER A 78 -15.999 -6.964 4.117 1.00 0.00 N ATOM 325 CA SER A 78 -15.981 -6.965 5.574 1.00 0.00 C ATOM 326 C SER A 78 -16.765 -5.778 6.125 1.00 0.00 C ATOM 327 O SER A 78 -17.490 -5.905 7.112 1.00 0.00 O ATOM 328 CB SER A 78 -14.539 -6.904 6.078 1.00 0.00 C ATOM 329 OG SER A 78 -13.866 -8.101 5.710 1.00 0.00 O ATOM 0 H SER A 78 -15.082 -6.864 3.681 1.00 0.00 H new ATOM 0 HA SER A 78 -16.450 -7.886 5.922 1.00 0.00 H new ATOM 0 HB2 SER A 78 -14.028 -6.040 5.653 1.00 0.00 H new ATOM 0 HB3 SER A 78 -14.524 -6.782 7.161 1.00 0.00 H new ATOM 0 HG SER A 78 -13.635 -8.067 4.758 1.00 0.00 H new