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 X(o=0,f=0) 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 0.004 -6.328 -2.332 1.00 0.00 N ATOM 75 CA ARG A 64 1.074 -5.751 -3.127 1.00 0.00 C ATOM 76 C ARG A 64 1.024 -6.314 -4.548 1.00 0.00 C ATOM 77 O ARG A 64 2.051 -6.457 -5.209 1.00 0.00 O ATOM 78 CB ARG A 64 2.435 -6.059 -2.483 1.00 0.00 C ATOM 79 CG ARG A 64 3.491 -5.065 -2.983 1.00 0.00 C ATOM 80 CD ARG A 64 4.807 -5.305 -2.243 1.00 0.00 C ATOM 81 NE ARG A 64 4.636 -5.056 -0.816 1.00 0.00 N ATOM 82 CZ ARG A 64 5.609 -5.322 0.049 1.00 0.00 C ATOM 83 NH1 ARG A 64 6.738 -5.824 -0.373 1.00 0.00 N ATOM 84 NH2 ARG A 64 5.435 -5.085 1.320 1.00 0.00 N ATOM 0 HA ARG A 64 0.944 -4.670 -3.169 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.354 -6.000 -1.398 1.00 0.00 H new ATOM 0 HB3 ARG A 64 2.739 -7.077 -2.726 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.638 -5.184 -4.056 1.00 0.00 H new ATOM 0 HG3 ARG A 64 3.150 -4.043 -2.819 1.00 0.00 H new ATOM 0 HD2 ARG A 64 5.141 -6.330 -2.403 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.582 -4.651 -2.643 1.00 0.00 H new ATOM 0 HE ARG A 64 3.755 -4.671 -0.476 1.00 0.00 H new ATOM 0 HH11 ARG A 64 6.873 -6.012 -1.366 1.00 0.00 H new ATOM 0 HH12 ARG A 64 7.485 -6.028 0.291 1.00 0.00 H new ATOM 0 HH21 ARG A 64 4.552 -4.695 1.650 1.00 0.00 H new ATOM 0 HH22 ARG A 64 6.182 -5.289 1.984 1.00 0.00 H new ATOM 98 N MET A 65 -0.186 -6.632 -5.008 1.00 0.00 N ATOM 99 CA MET A 65 -0.370 -7.180 -6.352 1.00 0.00 C ATOM 100 C MET A 65 -1.761 -6.833 -6.879 1.00 0.00 C ATOM 101 O MET A 65 -1.909 -6.390 -8.019 1.00 0.00 O ATOM 102 CB MET A 65 -0.192 -8.704 -6.324 1.00 0.00 C ATOM 103 CG MET A 65 0.078 -9.226 -7.739 1.00 0.00 C ATOM 104 SD MET A 65 1.721 -8.690 -8.279 1.00 0.00 S ATOM 105 CE MET A 65 1.603 -9.282 -9.984 1.00 0.00 C ATOM 0 H MET A 65 -1.048 -6.521 -4.474 1.00 0.00 H new ATOM 0 HA MET A 65 0.378 -6.743 -7.014 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.635 -8.970 -5.665 1.00 0.00 H new ATOM 0 HB3 MET A 65 -1.087 -9.176 -5.918 1.00 0.00 H new ATOM 0 HG2 MET A 65 0.016 -10.314 -7.754 1.00 0.00 H new ATOM 0 HG3 MET A 65 -0.682 -8.854 -8.426 1.00 0.00 H new ATOM 0 HE1 MET A 65 2.527 -9.052 -10.514 1.00 0.00 H new ATOM 0 HE2 MET A 65 1.443 -10.360 -9.985 1.00 0.00 H new ATOM 0 HE3 MET A 65 0.767 -8.791 -10.483 1.00 0.00 H new ATOM 115 N LEU A 66 -2.776 -7.015 -6.035 1.00 0.00 N ATOM 116 CA LEU A 66 -4.157 -6.697 -6.408 1.00 0.00 C ATOM 117 C LEU A 66 -4.800 -5.853 -5.316 1.00 0.00 C ATOM 118 O LEU A 66 -5.795 -6.257 -4.711 1.00 0.00 O ATOM 119 CB LEU A 66 -4.956 -7.993 -6.586 1.00 0.00 C ATOM 120 CG LEU A 66 -4.311 -8.865 -7.673 1.00 0.00 C ATOM 121 CD1 LEU A 66 -5.010 -10.228 -7.704 1.00 0.00 C ATOM 122 CD2 LEU A 66 -4.445 -8.189 -9.049 1.00 0.00 C ATOM 0 H LEU A 66 -2.670 -7.381 -5.089 1.00 0.00 H new ATOM 0 HA LEU A 66 -4.156 -6.140 -7.345 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.992 -8.540 -5.644 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.985 -7.760 -6.859 1.00 0.00 H new ATOM 0 HG LEU A 66 -3.253 -8.994 -7.446 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.556 -10.852 -8.474 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -4.903 -10.714 -6.734 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -6.068 -10.089 -7.926 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -3.983 -8.818 -9.810 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -5.500 -8.049 -9.285 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -3.947 -7.220 -9.028 1.00 0.00 H new ATOM 134 N PRO A 67 -4.253 -4.694 -5.053 1.00 0.00 N ATOM 135 CA PRO A 67 -4.783 -3.776 -4.006 1.00 0.00 C ATOM 136 C PRO A 67 -6.081 -3.104 -4.442 1.00 0.00 C ATOM 137 O PRO A 67 -6.881 -2.673 -3.611 1.00 0.00 O ATOM 138 CB PRO A 67 -3.652 -2.758 -3.820 1.00 0.00 C ATOM 139 CG PRO A 67 -2.975 -2.706 -5.153 1.00 0.00 C ATOM 140 CD PRO A 67 -3.068 -4.126 -5.725 1.00 0.00 C ATOM 0 HA PRO A 67 -5.041 -4.296 -3.083 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.040 -1.781 -3.533 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -2.962 -3.070 -3.036 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.462 -1.987 -5.811 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.936 -2.393 -5.052 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.188 -4.115 -6.808 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.169 -4.704 -5.510 1.00 0.00 H new ATOM 148 N GLN A 68 -6.283 -3.019 -5.755 1.00 0.00 N ATOM 149 CA GLN A 68 -7.487 -2.399 -6.309 1.00 0.00 C ATOM 150 C GLN A 68 -8.421 -3.466 -6.859 1.00 0.00 C ATOM 151 O GLN A 68 -9.007 -3.307 -7.930 1.00 0.00 O ATOM 152 CB GLN A 68 -7.122 -1.403 -7.411 1.00 0.00 C ATOM 153 CG GLN A 68 -6.347 -2.108 -8.532 1.00 0.00 C ATOM 154 CD GLN A 68 -5.992 -1.105 -9.625 1.00 0.00 C ATOM 155 OE1 GLN A 68 -6.877 -0.467 -10.196 1.00 0.00 O ATOM 156 NE2 GLN A 68 -4.742 -0.929 -9.955 1.00 0.00 N ATOM 0 H GLN A 68 -5.630 -3.371 -6.455 1.00 0.00 H new ATOM 0 HA GLN A 68 -7.995 -1.860 -5.510 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -8.027 -0.950 -7.815 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -6.519 -0.595 -6.995 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.439 -2.559 -8.131 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -6.947 -2.917 -8.949 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.010 -1.458 -9.481 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -4.497 -0.262 -10.687 1.00 0.00 H new ATOM 165 N LEU A 69 -8.560 -4.552 -6.112 1.00 0.00 N ATOM 166 CA LEU A 69 -9.427 -5.644 -6.526 1.00 0.00 C ATOM 167 C LEU A 69 -9.612 -6.637 -5.382 1.00 0.00 C ATOM 168 O LEU A 69 -10.699 -6.732 -4.815 1.00 0.00 O ATOM 169 CB LEU A 69 -8.825 -6.347 -7.759 1.00 0.00 C ATOM 170 CG LEU A 69 -9.931 -6.962 -8.631 1.00 0.00 C ATOM 171 CD1 LEU A 69 -9.323 -7.471 -9.938 1.00 0.00 C ATOM 172 CD2 LEU A 69 -10.587 -8.130 -7.888 1.00 0.00 C ATOM 0 H LEU A 69 -8.086 -4.700 -5.221 1.00 0.00 H new ATOM 0 HA LEU A 69 -10.405 -5.242 -6.791 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -8.249 -5.632 -8.346 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -8.134 -7.126 -7.438 1.00 0.00 H new ATOM 0 HG LEU A 69 -10.683 -6.203 -8.847 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -10.106 -7.908 -10.558 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -8.859 -6.641 -10.471 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -8.570 -8.228 -9.718 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -11.370 -8.563 -8.510 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -9.836 -8.889 -7.669 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -11.022 -7.770 -6.955 1.00 0.00 H new ATOM 184 N VAL A 70 -8.562 -7.370 -5.030 1.00 0.00 N ATOM 185 CA VAL A 70 -8.682 -8.325 -3.936 1.00 0.00 C ATOM 186 C VAL A 70 -8.953 -7.588 -2.632 1.00 0.00 C ATOM 187 O VAL A 70 -9.889 -7.909 -1.902 1.00 0.00 O ATOM 188 CB VAL A 70 -7.398 -9.146 -3.810 1.00 0.00 C ATOM 189 CG1 VAL A 70 -7.458 -9.993 -2.533 1.00 0.00 C ATOM 190 CG2 VAL A 70 -7.267 -10.065 -5.025 1.00 0.00 C ATOM 0 H VAL A 70 -7.644 -7.325 -5.471 1.00 0.00 H new ATOM 0 HA VAL A 70 -9.513 -8.998 -4.146 1.00 0.00 H new ATOM 0 HB VAL A 70 -6.538 -8.478 -3.762 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -6.543 -10.579 -2.442 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -7.558 -9.339 -1.667 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -8.315 -10.664 -2.582 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -6.353 -10.653 -4.940 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -8.126 -10.735 -5.069 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -7.229 -9.464 -5.933 1.00 0.00 H new ATOM 200 N CYS A 71 -8.129 -6.586 -2.359 1.00 0.00 N ATOM 201 CA CYS A 71 -8.280 -5.787 -1.160 1.00 0.00 C ATOM 202 C CYS A 71 -9.562 -4.977 -1.235 1.00 0.00 C ATOM 203 O CYS A 71 -10.252 -4.788 -0.236 1.00 0.00 O ATOM 204 CB CYS A 71 -7.090 -4.846 -0.997 1.00 0.00 C ATOM 205 SG CYS A 71 -5.612 -5.809 -0.593 1.00 0.00 S ATOM 0 H CYS A 71 -7.349 -6.310 -2.955 1.00 0.00 H new ATOM 0 HA CYS A 71 -8.324 -6.455 -0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 71 -6.930 -4.282 -1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 71 -7.291 -4.121 -0.209 1.00 0.00 H new ATOM 0 HG CYS A 71 -4.597 -5.009 -0.456 1.00 0.00 H new ATOM 211 N ARG A 72 -9.863 -4.476 -2.429 1.00 0.00 N ATOM 212 CA ARG A 72 -11.052 -3.660 -2.612 1.00 0.00 C ATOM 213 C ARG A 72 -12.313 -4.434 -2.236 1.00 0.00 C ATOM 214 O ARG A 72 -13.143 -3.945 -1.473 1.00 0.00 O ATOM 215 CB ARG A 72 -11.140 -3.196 -4.071 1.00 0.00 C ATOM 216 CG ARG A 72 -12.349 -2.261 -4.271 1.00 0.00 C ATOM 217 CD ARG A 72 -12.155 -0.953 -3.484 1.00 0.00 C ATOM 218 NE ARG A 72 -12.624 -1.110 -2.110 1.00 0.00 N ATOM 219 CZ ARG A 72 -12.544 -0.108 -1.240 1.00 0.00 C ATOM 220 NH1 ARG A 72 -12.052 1.042 -1.612 1.00 0.00 N ATOM 221 NH2 ARG A 72 -12.958 -0.273 -0.013 1.00 0.00 N ATOM 0 H ARG A 72 -9.307 -4.619 -3.272 1.00 0.00 H new ATOM 0 HA ARG A 72 -10.978 -2.793 -1.956 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -10.222 -2.678 -4.349 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -11.229 -4.061 -4.729 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -12.473 -2.039 -5.331 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -13.260 -2.759 -3.940 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -11.101 -0.673 -3.485 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -12.700 -0.144 -3.971 1.00 0.00 H new ATOM 0 HE ARG A 72 -13.019 -2.002 -1.813 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -11.729 1.172 -2.571 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -11.991 1.811 -0.944 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -13.343 -1.171 0.279 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -12.896 0.496 0.654 1.00 0.00 H new ATOM 235 N LEU A 73 -12.449 -5.644 -2.761 1.00 0.00 N ATOM 236 CA LEU A 73 -13.616 -6.465 -2.452 1.00 0.00 C ATOM 237 C LEU A 73 -13.587 -6.892 -0.987 1.00 0.00 C ATOM 238 O LEU A 73 -14.609 -6.874 -0.301 1.00 0.00 O ATOM 239 CB LEU A 73 -13.651 -7.702 -3.374 1.00 0.00 C ATOM 240 CG LEU A 73 -14.465 -7.398 -4.642 1.00 0.00 C ATOM 241 CD1 LEU A 73 -13.782 -6.295 -5.454 1.00 0.00 C ATOM 242 CD2 LEU A 73 -14.561 -8.664 -5.489 1.00 0.00 C ATOM 0 H LEU A 73 -11.777 -6.076 -3.395 1.00 0.00 H new ATOM 0 HA LEU A 73 -14.518 -5.877 -2.623 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -12.636 -7.991 -3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -14.092 -8.547 -2.844 1.00 0.00 H new ATOM 0 HG LEU A 73 -15.462 -7.063 -4.357 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -14.367 -6.088 -6.350 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -13.710 -5.390 -4.850 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -12.782 -6.620 -5.741 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -15.137 -8.456 -6.390 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -13.560 -8.993 -5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -15.055 -9.449 -4.916 1.00 0.00 H new ATOM 254 N VAL A 74 -12.408 -7.282 -0.522 1.00 0.00 N ATOM 255 CA VAL A 74 -12.243 -7.724 0.856 1.00 0.00 C ATOM 256 C VAL A 74 -12.539 -6.599 1.847 1.00 0.00 C ATOM 257 O VAL A 74 -13.270 -6.801 2.817 1.00 0.00 O ATOM 258 CB VAL A 74 -10.813 -8.241 1.048 1.00 0.00 C ATOM 259 CG1 VAL A 74 -10.536 -8.468 2.540 1.00 0.00 C ATOM 260 CG2 VAL A 74 -10.653 -9.570 0.298 1.00 0.00 C ATOM 0 H VAL A 74 -11.553 -7.301 -1.078 1.00 0.00 H new ATOM 0 HA VAL A 74 -12.956 -8.524 1.052 1.00 0.00 H new ATOM 0 HB VAL A 74 -10.109 -7.506 0.659 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -9.518 -8.835 2.669 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -10.654 -7.528 3.079 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -11.239 -9.202 2.933 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -9.637 -9.943 0.431 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -11.361 -10.298 0.693 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -10.846 -9.414 -0.763 1.00 0.00 H new ATOM 270 N LEU A 75 -11.977 -5.418 1.610 1.00 0.00 N ATOM 271 CA LEU A 75 -12.214 -4.299 2.513 1.00 0.00 C ATOM 272 C LEU A 75 -13.691 -3.946 2.515 1.00 0.00 C ATOM 273 O LEU A 75 -14.288 -3.720 3.569 1.00 0.00 O ATOM 274 CB LEU A 75 -11.389 -3.081 2.085 1.00 0.00 C ATOM 275 CG LEU A 75 -9.896 -3.326 2.362 1.00 0.00 C ATOM 276 CD1 LEU A 75 -9.077 -2.218 1.689 1.00 0.00 C ATOM 277 CD2 LEU A 75 -9.617 -3.324 3.881 1.00 0.00 C ATOM 0 H LEU A 75 -11.367 -5.213 0.818 1.00 0.00 H new ATOM 0 HA LEU A 75 -11.910 -4.590 3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -11.542 -2.884 1.024 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -11.726 -2.196 2.625 1.00 0.00 H new ATOM 0 HG LEU A 75 -9.614 -4.299 1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -8.016 -2.383 1.880 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -9.259 -2.233 0.614 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -9.372 -1.250 2.094 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -8.555 -3.499 4.056 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -9.900 -2.359 4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -10.198 -4.113 4.359 1.00 0.00 H new ATOM 289 N ARG A 76 -14.285 -3.926 1.329 1.00 0.00 N ATOM 290 CA ARG A 76 -15.704 -3.629 1.210 1.00 0.00 C ATOM 291 C ARG A 76 -16.535 -4.706 1.897 1.00 0.00 C ATOM 292 O ARG A 76 -17.537 -4.411 2.548 1.00 0.00 O ATOM 293 CB ARG A 76 -16.101 -3.519 -0.263 1.00 0.00 C ATOM 294 CG ARG A 76 -15.527 -2.228 -0.853 1.00 0.00 C ATOM 295 CD ARG A 76 -15.806 -2.183 -2.356 1.00 0.00 C ATOM 296 NE ARG A 76 -15.317 -0.931 -2.922 1.00 0.00 N ATOM 297 CZ ARG A 76 -15.386 -0.694 -4.227 1.00 0.00 C ATOM 298 NH1 ARG A 76 -15.901 -1.589 -5.027 1.00 0.00 N ATOM 299 NH2 ARG A 76 -14.938 0.433 -4.711 1.00 0.00 N ATOM 0 H ARG A 76 -13.811 -4.110 0.445 1.00 0.00 H new ATOM 0 HA ARG A 76 -15.898 -2.675 1.700 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -15.728 -4.381 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -17.187 -3.524 -0.359 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -15.974 -1.362 -0.364 1.00 0.00 H new ATOM 0 HG3 ARG A 76 -14.454 -2.178 -0.670 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -15.322 -3.027 -2.848 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -16.876 -2.279 -2.538 1.00 0.00 H new ATOM 0 HE ARG A 76 -14.915 -0.225 -2.305 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -16.250 -2.470 -4.649 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -15.954 -1.407 -6.029 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -14.535 1.132 -4.087 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -14.991 0.615 -5.713 1.00 0.00 H new ATOM 313 N CYS A 77 -16.108 -5.955 1.745 1.00 0.00 N ATOM 314 CA CYS A 77 -16.814 -7.076 2.350 1.00 0.00 C ATOM 315 C CYS A 77 -16.845 -6.936 3.868 1.00 0.00 C ATOM 316 O CYS A 77 -17.893 -7.090 4.493 1.00 0.00 O ATOM 317 CB CYS A 77 -16.123 -8.386 1.968 1.00 0.00 C ATOM 318 SG CYS A 77 -17.025 -9.771 2.701 1.00 0.00 S ATOM 0 H CYS A 77 -15.279 -6.215 1.210 1.00 0.00 H new ATOM 0 HA CYS A 77 -17.839 -7.082 1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -16.091 -8.491 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -15.091 -8.382 2.319 1.00 0.00 H new ATOM 0 HG CYS A 77 -16.443 -10.888 2.378 1.00 0.00 H new ATOM 324 N SER A 78 -15.688 -6.643 4.454 1.00 0.00 N ATOM 325 CA SER A 78 -15.596 -6.484 5.902 1.00 0.00 C ATOM 326 C SER A 78 -16.485 -5.337 6.371 1.00 0.00 C ATOM 327 O SER A 78 -17.192 -5.455 7.372 1.00 0.00 O ATOM 328 CB SER A 78 -14.148 -6.207 6.305 1.00 0.00 C ATOM 329 OG SER A 78 -14.078 -6.049 7.716 1.00 0.00 O ATOM 0 H SER A 78 -14.809 -6.512 3.954 1.00 0.00 H new ATOM 0 HA SER A 78 -15.934 -7.407 6.373 1.00 0.00 H new ATOM 0 HB2 SER A 78 -13.506 -7.028 5.987 1.00 0.00 H new ATOM 0 HB3 SER A 78 -13.785 -5.307 5.808 1.00 0.00 H new ATOM 0 HG SER A 78 -13.151 -5.873 7.980 1.00 0.00 H new