USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 179 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 48 ASN : amide:sc= 0.248 X(o=0.25,f=0) USER MOD Single : A 53 GLN : amide:sc= -0.269 X(o=-0.27,f=-0.27) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 69 LYS NZ :NH3+ 157:sc= 1.26 (180deg=0.804) USER MOD Single : A 70 CYS SG : rot -174:sc= -0.453 USER MOD ----------------------------------------------------------------- ATOM 116 N GLU A 46 26.882 22.729 26.649 1.00 20.00 N ATOM 117 CA GLU A 46 26.459 21.479 27.278 1.00 20.00 C ATOM 118 C GLU A 46 25.189 20.956 26.601 1.00 20.00 C ATOM 119 O GLU A 46 24.409 21.722 26.030 1.00 20.00 O ATOM 120 CB GLU A 46 26.241 21.675 28.788 1.00 20.00 C ATOM 121 CG GLU A 46 27.572 21.898 29.519 1.00 20.00 C ATOM 122 CD GLU A 46 27.425 21.885 31.041 1.00 20.00 C ATOM 123 OE1 GLU A 46 28.210 21.152 31.682 1.00 20.00 O ATOM 124 OE2 GLU A 46 26.547 22.610 31.559 1.00 20.00 O ATOM 0 HA GLU A 46 27.248 20.737 27.152 1.00 20.00 H new ATOM 0 HB2 GLU A 46 25.584 22.529 28.955 1.00 20.00 H new ATOM 0 HB3 GLU A 46 25.738 20.801 29.202 1.00 20.00 H new ATOM 0 HG2 GLU A 46 28.279 21.123 29.221 1.00 20.00 H new ATOM 0 HG3 GLU A 46 27.996 22.853 29.208 1.00 20.00 H new ATOM 131 N CYS A 47 24.988 19.637 26.687 1.00 20.00 N ATOM 132 CA CYS A 47 23.846 18.935 26.121 1.00 20.00 C ATOM 133 C CYS A 47 22.645 19.074 27.060 1.00 20.00 C ATOM 134 O CYS A 47 22.447 18.266 27.971 1.00 20.00 O ATOM 135 CB CYS A 47 24.230 17.478 25.851 1.00 20.00 C ATOM 136 SG CYS A 47 25.572 17.293 24.639 1.00 20.00 S ATOM 0 H CYS A 47 25.638 19.016 27.168 1.00 20.00 H new ATOM 0 HA CYS A 47 23.556 19.373 25.166 1.00 20.00 H new ATOM 0 HB2 CYS A 47 24.531 17.010 26.788 1.00 20.00 H new ATOM 0 HB3 CYS A 47 23.352 16.940 25.494 1.00 20.00 H new ATOM 141 N ASN A 48 21.871 20.144 26.843 1.00 20.00 N ATOM 142 CA ASN A 48 20.687 20.490 27.625 1.00 20.00 C ATOM 143 C ASN A 48 19.450 19.743 27.099 1.00 20.00 C ATOM 144 O ASN A 48 19.408 19.399 25.912 1.00 20.00 O ATOM 145 CB ASN A 48 20.468 22.011 27.557 1.00 20.00 C ATOM 146 CG ASN A 48 21.398 22.769 28.501 1.00 20.00 C ATOM 147 OD1 ASN A 48 21.017 23.110 29.617 1.00 20.00 O ATOM 148 ND2 ASN A 48 22.625 23.050 28.073 1.00 20.00 N ATOM 0 H ASN A 48 22.061 20.811 26.095 1.00 20.00 H new ATOM 0 HA ASN A 48 20.840 20.191 28.662 1.00 20.00 H new ATOM 0 HB2 ASN A 48 20.631 22.355 26.535 1.00 20.00 H new ATOM 0 HB3 ASN A 48 19.432 22.239 27.809 1.00 20.00 H new ATOM 0 HD21 ASN A 48 23.271 23.559 28.676 1.00 20.00 H new ATOM 0 HD22 ASN A 48 22.920 22.757 27.142 1.00 20.00 H new ATOM 155 N PRO A 49 18.424 19.539 27.952 1.00 20.00 N ATOM 156 CA PRO A 49 17.172 18.919 27.539 1.00 20.00 C ATOM 157 C PRO A 49 16.382 19.861 26.624 1.00 20.00 C ATOM 158 O PRO A 49 16.533 21.084 26.677 1.00 20.00 O ATOM 159 CB PRO A 49 16.420 18.621 28.843 1.00 20.00 C ATOM 160 CG PRO A 49 16.918 19.711 29.789 1.00 20.00 C ATOM 161 CD PRO A 49 18.361 19.929 29.358 1.00 20.00 C ATOM 0 HA PRO A 49 17.329 18.008 26.962 1.00 20.00 H new ATOM 0 HB2 PRO A 49 15.340 18.670 28.705 1.00 20.00 H new ATOM 0 HB3 PRO A 49 16.648 17.624 29.221 1.00 20.00 H new ATOM 0 HG2 PRO A 49 16.329 20.623 29.694 1.00 20.00 H new ATOM 0 HG3 PRO A 49 16.854 19.397 30.831 1.00 20.00 H new ATOM 0 HD2 PRO A 49 18.654 20.971 29.487 1.00 20.00 H new ATOM 0 HD3 PRO A 49 19.043 19.329 29.960 1.00 20.00 H new ATOM 169 N LEU A 50 15.516 19.262 25.799 1.00 20.00 N ATOM 170 CA LEU A 50 14.679 19.969 24.828 1.00 20.00 C ATOM 171 C LEU A 50 13.674 20.907 25.513 1.00 20.00 C ATOM 172 O LEU A 50 13.377 21.978 24.983 1.00 20.00 O ATOM 173 CB LEU A 50 13.925 18.936 23.983 1.00 20.00 C ATOM 174 CG LEU A 50 14.845 17.991 23.178 1.00 20.00 C ATOM 175 CD1 LEU A 50 14.070 16.704 22.878 1.00 20.00 C ATOM 176 CD2 LEU A 50 15.332 18.645 21.880 1.00 20.00 C ATOM 0 H LEU A 50 15.376 18.252 25.789 1.00 20.00 H new ATOM 0 HA LEU A 50 15.325 20.583 24.201 1.00 20.00 H new ATOM 0 HB2 LEU A 50 13.291 18.338 24.638 1.00 20.00 H new ATOM 0 HB3 LEU A 50 13.265 19.459 23.292 1.00 20.00 H new ATOM 0 HG LEU A 50 15.733 17.766 23.769 1.00 20.00 H new ATOM 0 HD11 LEU A 50 14.703 16.022 22.309 1.00 20.00 H new ATOM 0 HD12 LEU A 50 13.776 16.230 23.814 1.00 20.00 H new ATOM 0 HD13 LEU A 50 13.180 16.943 22.296 1.00 20.00 H new ATOM 0 HD21 LEU A 50 15.976 17.950 21.342 1.00 20.00 H new ATOM 0 HD22 LEU A 50 14.475 18.901 21.258 1.00 20.00 H new ATOM 0 HD23 LEU A 50 15.892 19.550 22.116 1.00 20.00 H new ATOM 188 N ASP A 51 13.187 20.508 26.699 1.00 20.00 N ATOM 189 CA ASP A 51 12.253 21.265 27.536 1.00 20.00 C ATOM 190 C ASP A 51 12.823 22.595 28.068 1.00 20.00 C ATOM 191 O ASP A 51 12.049 23.467 28.468 1.00 20.00 O ATOM 192 CB ASP A 51 11.791 20.366 28.692 1.00 20.00 C ATOM 193 CG ASP A 51 10.581 20.928 29.440 1.00 20.00 C ATOM 194 OD1 ASP A 51 9.499 20.991 28.813 1.00 20.00 O ATOM 195 OD2 ASP A 51 10.750 21.305 30.621 1.00 20.00 O ATOM 0 H ASP A 51 13.446 19.613 27.114 1.00 20.00 H new ATOM 0 HA ASP A 51 11.410 21.551 26.907 1.00 20.00 H new ATOM 0 HB2 ASP A 51 11.543 19.379 28.301 1.00 20.00 H new ATOM 0 HB3 ASP A 51 12.615 20.233 29.393 1.00 20.00 H new ATOM 200 N ARG A 52 14.152 22.789 28.025 1.00 20.00 N ATOM 201 CA ARG A 52 14.806 24.064 28.322 1.00 20.00 C ATOM 202 C ARG A 52 14.431 25.116 27.259 1.00 20.00 C ATOM 203 O ARG A 52 14.032 24.770 26.147 1.00 20.00 O ATOM 204 CB ARG A 52 16.334 23.827 28.394 1.00 20.00 C ATOM 205 CG ARG A 52 17.134 24.938 29.092 1.00 20.00 C ATOM 206 CD ARG A 52 16.858 25.019 30.603 1.00 20.00 C ATOM 207 NE ARG A 52 17.825 24.234 31.391 1.00 20.00 N ATOM 208 CZ ARG A 52 18.971 24.697 31.916 1.00 20.00 C ATOM 209 NH1 ARG A 52 19.370 25.959 31.742 1.00 20.00 N ATOM 210 NH2 ARG A 52 19.739 23.882 32.638 1.00 20.00 N ATOM 0 H ARG A 52 14.808 22.048 27.778 1.00 20.00 H new ATOM 0 HA ARG A 52 14.469 24.453 29.283 1.00 20.00 H new ATOM 0 HB2 ARG A 52 16.516 22.887 28.915 1.00 20.00 H new ATOM 0 HB3 ARG A 52 16.716 23.708 27.380 1.00 20.00 H new ATOM 0 HG2 ARG A 52 18.198 24.767 28.931 1.00 20.00 H new ATOM 0 HG3 ARG A 52 16.892 25.896 28.632 1.00 20.00 H new ATOM 0 HD2 ARG A 52 16.894 26.061 30.921 1.00 20.00 H new ATOM 0 HD3 ARG A 52 15.850 24.658 30.806 1.00 20.00 H new ATOM 0 HE ARG A 52 17.604 23.251 31.552 1.00 20.00 H new ATOM 0 HH11 ARG A 52 18.798 26.604 31.196 1.00 20.00 H new ATOM 0 HH12 ARG A 52 20.246 26.278 32.155 1.00 20.00 H new ATOM 0 HH21 ARG A 52 19.455 22.914 32.789 1.00 20.00 H new ATOM 0 HH22 ARG A 52 20.611 24.226 33.040 1.00 20.00 H new ATOM 224 N GLN A 53 14.604 26.401 27.588 1.00 20.00 N ATOM 225 CA GLN A 53 14.465 27.526 26.665 1.00 20.00 C ATOM 226 C GLN A 53 15.858 28.056 26.320 1.00 20.00 C ATOM 227 O GLN A 53 16.524 28.654 27.167 1.00 20.00 O ATOM 228 CB GLN A 53 13.565 28.614 27.277 1.00 20.00 C ATOM 229 CG GLN A 53 12.093 28.183 27.388 1.00 20.00 C ATOM 230 CD GLN A 53 11.467 27.882 26.023 1.00 20.00 C ATOM 231 OE1 GLN A 53 11.253 26.724 25.675 1.00 20.00 O ATOM 232 NE2 GLN A 53 11.185 28.918 25.235 1.00 20.00 N ATOM 0 H GLN A 53 14.852 26.692 28.533 1.00 20.00 H new ATOM 0 HA GLN A 53 13.982 27.200 25.743 1.00 20.00 H new ATOM 0 HB2 GLN A 53 13.938 28.872 28.268 1.00 20.00 H new ATOM 0 HB3 GLN A 53 13.629 29.516 26.668 1.00 20.00 H new ATOM 0 HG2 GLN A 53 12.023 27.297 28.020 1.00 20.00 H new ATOM 0 HG3 GLN A 53 11.523 28.971 27.880 1.00 20.00 H new ATOM 0 HE21 GLN A 53 11.375 29.868 25.554 1.00 20.00 H new ATOM 0 HE22 GLN A 53 10.779 28.761 24.312 1.00 20.00 H new ATOM 241 N CYS A 54 16.299 27.805 25.079 1.00 20.00 N ATOM 242 CA CYS A 54 17.585 28.251 24.547 1.00 20.00 C ATOM 243 C CYS A 54 17.497 28.553 23.037 1.00 20.00 C ATOM 244 O CYS A 54 16.413 28.515 22.453 1.00 20.00 O ATOM 245 CB CYS A 54 18.673 27.225 24.920 1.00 20.00 C ATOM 246 SG CYS A 54 19.078 25.914 23.735 1.00 20.00 S ATOM 0 H CYS A 54 15.753 27.271 24.403 1.00 20.00 H new ATOM 0 HA CYS A 54 17.868 29.200 25.003 1.00 20.00 H new ATOM 0 HB2 CYS A 54 19.590 27.777 25.128 1.00 20.00 H new ATOM 0 HB3 CYS A 54 18.370 26.746 25.851 1.00 20.00 H new ATOM 251 N LYS A 55 18.641 28.875 22.414 1.00 20.00 N ATOM 252 CA LYS A 55 18.783 29.184 20.989 1.00 20.00 C ATOM 253 C LYS A 55 18.239 28.056 20.108 1.00 20.00 C ATOM 254 O LYS A 55 17.394 28.300 19.247 1.00 20.00 O ATOM 255 CB LYS A 55 20.261 29.504 20.700 1.00 20.00 C ATOM 256 CG LYS A 55 20.543 30.023 19.281 1.00 20.00 C ATOM 257 CD LYS A 55 20.784 28.920 18.236 1.00 20.00 C ATOM 258 CE LYS A 55 21.200 29.514 16.887 1.00 20.00 C ATOM 259 NZ LYS A 55 20.088 30.205 16.212 1.00 20.00 N ATOM 0 H LYS A 55 19.528 28.929 22.914 1.00 20.00 H new ATOM 0 HA LYS A 55 18.182 30.059 20.741 1.00 20.00 H new ATOM 0 HB2 LYS A 55 20.604 30.248 21.419 1.00 20.00 H new ATOM 0 HB3 LYS A 55 20.852 28.604 20.867 1.00 20.00 H new ATOM 0 HG2 LYS A 55 19.701 30.635 18.957 1.00 20.00 H new ATOM 0 HG3 LYS A 55 21.417 30.674 19.312 1.00 20.00 H new ATOM 0 HD2 LYS A 55 21.560 28.242 18.592 1.00 20.00 H new ATOM 0 HD3 LYS A 55 19.876 28.329 18.112 1.00 20.00 H new ATOM 0 HE2 LYS A 55 22.021 30.215 17.039 1.00 20.00 H new ATOM 0 HE3 LYS A 55 21.575 28.719 16.243 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 20.418 30.590 15.304 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 19.313 29.532 16.042 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 19.746 30.982 16.813 1.00 20.00 H new ATOM 273 N GLU A 56 18.716 26.835 20.375 1.00 20.00 N ATOM 274 CA GLU A 56 18.349 25.564 19.749 1.00 20.00 C ATOM 275 C GLU A 56 18.629 25.542 18.239 1.00 20.00 C ATOM 276 O GLU A 56 17.821 26.011 17.435 1.00 20.00 O ATOM 277 CB GLU A 56 16.898 25.190 20.108 1.00 20.00 C ATOM 278 CG GLU A 56 16.516 23.789 19.609 1.00 20.00 C ATOM 279 CD GLU A 56 15.064 23.427 19.938 1.00 20.00 C ATOM 280 OE1 GLU A 56 14.642 23.639 21.098 1.00 20.00 O ATOM 281 OE2 GLU A 56 14.381 22.936 19.012 1.00 20.00 O ATOM 0 H GLU A 56 19.427 26.702 21.094 1.00 20.00 H new ATOM 0 HA GLU A 56 18.995 24.787 20.159 1.00 20.00 H new ATOM 0 HB2 GLU A 56 16.771 25.235 21.190 1.00 20.00 H new ATOM 0 HB3 GLU A 56 16.218 25.925 19.676 1.00 20.00 H new ATOM 0 HG2 GLU A 56 16.665 23.737 18.530 1.00 20.00 H new ATOM 0 HG3 GLU A 56 17.182 23.052 20.058 1.00 20.00 H new ATOM 288 N LEU A 57 19.772 24.956 17.860 1.00 20.00 N ATOM 289 CA LEU A 57 20.117 24.636 16.474 1.00 20.00 C ATOM 290 C LEU A 57 19.282 23.452 15.954 1.00 20.00 C ATOM 291 O LEU A 57 18.562 22.800 16.713 1.00 20.00 O ATOM 292 CB LEU A 57 21.625 24.336 16.376 1.00 20.00 C ATOM 293 CG LEU A 57 22.495 25.591 16.619 1.00 20.00 C ATOM 294 CD1 LEU A 57 23.946 25.267 16.998 1.00 20.00 C ATOM 295 CD2 LEU A 57 22.512 26.534 15.406 1.00 20.00 C ATOM 0 H LEU A 57 20.497 24.686 18.525 1.00 20.00 H new ATOM 0 HA LEU A 57 19.886 25.496 15.845 1.00 20.00 H new ATOM 0 HB2 LEU A 57 21.888 23.569 17.105 1.00 20.00 H new ATOM 0 HB3 LEU A 57 21.848 23.929 15.390 1.00 20.00 H new ATOM 0 HG LEU A 57 22.018 26.086 17.465 1.00 20.00 H new ATOM 0 HD11 LEU A 57 24.497 26.194 17.153 1.00 20.00 H new ATOM 0 HD12 LEU A 57 23.960 24.679 17.915 1.00 20.00 H new ATOM 0 HD13 LEU A 57 24.413 24.697 16.195 1.00 20.00 H new ATOM 0 HD21 LEU A 57 23.136 27.400 15.627 1.00 20.00 H new ATOM 0 HD22 LEU A 57 22.915 26.007 14.541 1.00 20.00 H new ATOM 0 HD23 LEU A 57 21.497 26.865 15.188 1.00 20.00 H new ATOM 307 N GLN A 58 19.395 23.177 14.644 1.00 20.00 N ATOM 308 CA GLN A 58 18.636 22.140 13.946 1.00 20.00 C ATOM 309 C GLN A 58 19.538 21.047 13.368 1.00 20.00 C ATOM 310 O GLN A 58 19.206 19.868 13.491 1.00 20.00 O ATOM 311 CB GLN A 58 17.724 22.775 12.882 1.00 20.00 C ATOM 312 CG GLN A 58 18.443 23.558 11.768 1.00 20.00 C ATOM 313 CD GLN A 58 17.440 24.214 10.824 1.00 20.00 C ATOM 314 OE1 GLN A 58 17.171 25.408 10.925 1.00 20.00 O ATOM 315 NE2 GLN A 58 16.871 23.442 9.900 1.00 20.00 N ATOM 0 H GLN A 58 20.033 23.685 14.031 1.00 20.00 H new ATOM 0 HA GLN A 58 18.001 21.638 14.675 1.00 20.00 H new ATOM 0 HB2 GLN A 58 17.130 21.986 12.421 1.00 20.00 H new ATOM 0 HB3 GLN A 58 17.027 23.448 13.382 1.00 20.00 H new ATOM 0 HG2 GLN A 58 19.084 24.321 12.210 1.00 20.00 H new ATOM 0 HG3 GLN A 58 19.090 22.885 11.206 1.00 20.00 H new ATOM 0 HE21 GLN A 58 17.115 22.453 9.841 1.00 20.00 H new ATOM 0 HE22 GLN A 58 16.191 23.839 9.251 1.00 20.00 H new ATOM 324 N ALA A 59 20.678 21.425 12.774 1.00 20.00 N ATOM 325 CA ALA A 59 21.697 20.492 12.304 1.00 20.00 C ATOM 326 C ALA A 59 22.695 20.118 13.410 1.00 20.00 C ATOM 327 O ALA A 59 23.386 19.109 13.274 1.00 20.00 O ATOM 328 CB ALA A 59 22.432 21.110 11.110 1.00 20.00 C ATOM 0 H ALA A 59 20.916 22.403 12.607 1.00 20.00 H new ATOM 0 HA ALA A 59 21.200 19.571 12.001 1.00 20.00 H new ATOM 0 HB1 ALA A 59 23.195 20.417 10.754 1.00 20.00 H new ATOM 0 HB2 ALA A 59 21.721 21.309 10.308 1.00 20.00 H new ATOM 0 HB3 ALA A 59 22.904 22.043 11.417 1.00 20.00 H new ATOM 334 N GLU A 60 22.769 20.907 14.496 1.00 20.00 N ATOM 335 CA GLU A 60 23.816 20.819 15.513 1.00 20.00 C ATOM 336 C GLU A 60 23.264 20.437 16.895 1.00 20.00 C ATOM 337 O GLU A 60 24.045 20.133 17.795 1.00 20.00 O ATOM 338 CB GLU A 60 24.544 22.167 15.523 1.00 20.00 C ATOM 339 CG GLU A 60 25.480 22.323 14.317 1.00 20.00 C ATOM 340 CD GLU A 60 25.736 23.797 14.002 1.00 20.00 C ATOM 341 OE1 GLU A 60 24.952 24.348 13.197 1.00 20.00 O ATOM 342 OE2 GLU A 60 26.686 24.369 14.581 1.00 20.00 O ATOM 0 H GLU A 60 22.084 21.638 14.690 1.00 20.00 H new ATOM 0 HA GLU A 60 24.512 20.017 15.269 1.00 20.00 H new ATOM 0 HB2 GLU A 60 23.812 22.975 15.521 1.00 20.00 H new ATOM 0 HB3 GLU A 60 25.120 22.261 16.444 1.00 20.00 H new ATOM 0 HG2 GLU A 60 26.427 21.822 14.521 1.00 20.00 H new ATOM 0 HG3 GLU A 60 25.041 21.834 13.447 1.00 20.00 H new ATOM 349 N SER A 61 21.933 20.363 17.051 1.00 20.00 N ATOM 350 CA SER A 61 21.291 19.672 18.167 1.00 20.00 C ATOM 351 C SER A 61 21.593 18.164 18.151 1.00 20.00 C ATOM 352 O SER A 61 21.739 17.558 19.212 1.00 20.00 O ATOM 353 CB SER A 61 19.777 19.916 18.121 1.00 20.00 C ATOM 354 OG SER A 61 19.230 19.557 16.867 1.00 20.00 O ATOM 0 H SER A 61 21.272 20.786 16.399 1.00 20.00 H new ATOM 0 HA SER A 61 21.696 20.074 19.095 1.00 20.00 H new ATOM 0 HB2 SER A 61 19.291 19.341 18.909 1.00 20.00 H new ATOM 0 HB3 SER A 61 19.571 20.968 18.321 1.00 20.00 H new ATOM 0 HG SER A 61 18.264 19.723 16.872 1.00 20.00 H new ATOM 360 N ALA A 62 21.732 17.581 16.950 1.00 20.00 N ATOM 361 CA ALA A 62 22.068 16.179 16.717 1.00 20.00 C ATOM 362 C ALA A 62 23.522 15.814 17.076 1.00 20.00 C ATOM 363 O ALA A 62 23.842 14.626 17.117 1.00 20.00 O ATOM 364 CB ALA A 62 21.788 15.861 15.245 1.00 20.00 C ATOM 0 H ALA A 62 21.607 18.101 16.082 1.00 20.00 H new ATOM 0 HA ALA A 62 21.448 15.577 17.381 1.00 20.00 H new ATOM 0 HB1 ALA A 62 22.032 14.817 15.045 1.00 20.00 H new ATOM 0 HB2 ALA A 62 20.734 16.035 15.029 1.00 20.00 H new ATOM 0 HB3 ALA A 62 22.399 16.504 14.611 1.00 20.00 H new ATOM 370 N SER A 63 24.388 16.800 17.366 1.00 20.00 N ATOM 371 CA SER A 63 25.745 16.577 17.871 1.00 20.00 C ATOM 372 C SER A 63 25.713 15.933 19.263 1.00 20.00 C ATOM 373 O SER A 63 26.432 14.964 19.509 1.00 20.00 O ATOM 374 CB SER A 63 26.488 17.914 17.928 1.00 20.00 C ATOM 375 OG SER A 63 27.805 17.735 18.409 1.00 20.00 O ATOM 0 H SER A 63 24.157 17.787 17.253 1.00 20.00 H new ATOM 0 HA SER A 63 26.264 15.896 17.197 1.00 20.00 H new ATOM 0 HB2 SER A 63 26.516 18.362 16.935 1.00 20.00 H new ATOM 0 HB3 SER A 63 25.950 18.607 18.575 1.00 20.00 H new ATOM 0 HG SER A 63 28.264 18.601 18.437 1.00 20.00 H new ATOM 381 N CYS A 64 24.851 16.448 20.151 1.00 20.00 N ATOM 382 CA CYS A 64 24.555 15.867 21.458 1.00 20.00 C ATOM 383 C CYS A 64 23.745 14.565 21.371 1.00 20.00 C ATOM 384 O CYS A 64 23.657 13.848 22.368 1.00 20.00 O ATOM 385 CB CYS A 64 23.789 16.905 22.281 1.00 20.00 C ATOM 386 SG CYS A 64 24.831 18.207 22.974 1.00 20.00 S ATOM 0 H CYS A 64 24.328 17.305 19.970 1.00 20.00 H new ATOM 0 HA CYS A 64 25.501 15.605 21.932 1.00 20.00 H new ATOM 0 HB2 CYS A 64 23.025 17.362 21.651 1.00 20.00 H new ATOM 0 HB3 CYS A 64 23.270 16.398 23.094 1.00 20.00 H new ATOM 391 N GLY A 65 23.183 14.250 20.195 1.00 20.00 N ATOM 392 CA GLY A 65 22.441 13.030 19.911 1.00 20.00 C ATOM 393 C GLY A 65 20.932 13.194 20.092 1.00 20.00 C ATOM 394 O GLY A 65 20.439 14.265 20.452 1.00 20.00 O ATOM 0 H GLY A 65 23.240 14.870 19.387 1.00 20.00 H new ATOM 0 HA2 GLY A 65 22.647 12.716 18.888 1.00 20.00 H new ATOM 0 HA3 GLY A 65 22.796 12.234 20.566 1.00 20.00 H new ATOM 398 N LYS A 66 20.209 12.097 19.826 1.00 20.00 N ATOM 399 CA LYS A 66 18.753 11.997 19.899 1.00 20.00 C ATOM 400 C LYS A 66 18.265 12.268 21.326 1.00 20.00 C ATOM 401 O LYS A 66 18.599 11.530 22.253 1.00 20.00 O ATOM 402 CB LYS A 66 18.298 10.601 19.434 1.00 20.00 C ATOM 403 CG LYS A 66 18.585 10.308 17.951 1.00 20.00 C ATOM 404 CD LYS A 66 17.624 10.976 16.957 1.00 20.00 C ATOM 405 CE LYS A 66 16.239 10.322 17.002 1.00 20.00 C ATOM 406 NZ LYS A 66 15.340 10.881 15.976 1.00 20.00 N ATOM 0 H LYS A 66 20.646 11.220 19.542 1.00 20.00 H new ATOM 0 HA LYS A 66 18.318 12.749 19.240 1.00 20.00 H new ATOM 0 HB2 LYS A 66 18.794 9.847 20.045 1.00 20.00 H new ATOM 0 HB3 LYS A 66 17.227 10.502 19.612 1.00 20.00 H new ATOM 0 HG2 LYS A 66 19.601 10.631 17.723 1.00 20.00 H new ATOM 0 HG3 LYS A 66 18.551 9.230 17.797 1.00 20.00 H new ATOM 0 HD2 LYS A 66 17.536 12.037 17.189 1.00 20.00 H new ATOM 0 HD3 LYS A 66 18.031 10.903 15.948 1.00 20.00 H new ATOM 0 HE2 LYS A 66 16.339 9.247 16.852 1.00 20.00 H new ATOM 0 HE3 LYS A 66 15.800 10.467 17.989 1.00 20.00 H new ATOM 0 HZ1 LYS A 66 14.412 10.415 16.036 1.00 20.00 H new ATOM 0 HZ2 LYS A 66 15.225 11.902 16.134 1.00 20.00 H new ATOM 0 HZ3 LYS A 66 15.747 10.721 15.033 1.00 20.00 H new ATOM 420 N GLY A 67 17.462 13.327 21.476 1.00 20.00 N ATOM 421 CA GLY A 67 16.795 13.702 22.720 1.00 20.00 C ATOM 422 C GLY A 67 17.402 14.914 23.441 1.00 20.00 C ATOM 423 O GLY A 67 16.859 15.322 24.467 1.00 20.00 O ATOM 0 H GLY A 67 17.254 13.965 20.708 1.00 20.00 H new ATOM 0 HA2 GLY A 67 15.748 13.914 22.504 1.00 20.00 H new ATOM 0 HA3 GLY A 67 16.814 12.848 23.397 1.00 20.00 H new ATOM 427 N GLN A 68 18.492 15.501 22.920 1.00 20.00 N ATOM 428 CA GLN A 68 19.161 16.685 23.471 1.00 20.00 C ATOM 429 C GLN A 68 19.349 17.745 22.375 1.00 20.00 C ATOM 430 O GLN A 68 19.154 17.463 21.190 1.00 20.00 O ATOM 431 CB GLN A 68 20.531 16.303 24.059 1.00 20.00 C ATOM 432 CG GLN A 68 20.548 15.146 25.066 1.00 20.00 C ATOM 433 CD GLN A 68 19.699 15.392 26.311 1.00 20.00 C ATOM 434 OE1 GLN A 68 19.734 16.461 26.913 1.00 20.00 O ATOM 435 NE2 GLN A 68 18.934 14.384 26.723 1.00 20.00 N ATOM 0 H GLN A 68 18.945 15.151 22.076 1.00 20.00 H new ATOM 0 HA GLN A 68 18.536 17.095 24.265 1.00 20.00 H new ATOM 0 HB2 GLN A 68 21.196 16.047 23.234 1.00 20.00 H new ATOM 0 HB3 GLN A 68 20.951 17.184 24.545 1.00 20.00 H new ATOM 0 HG2 GLN A 68 20.194 14.242 24.571 1.00 20.00 H new ATOM 0 HG3 GLN A 68 21.577 14.960 25.372 1.00 20.00 H new ATOM 0 HE21 GLN A 68 18.924 13.506 26.204 1.00 20.00 H new ATOM 0 HE22 GLN A 68 18.358 14.489 27.558 1.00 20.00 H new ATOM 444 N LYS A 69 19.764 18.958 22.768 1.00 20.00 N ATOM 445 CA LYS A 69 20.063 20.049 21.848 1.00 20.00 C ATOM 446 C LYS A 69 21.312 20.848 22.248 1.00 20.00 C ATOM 447 O LYS A 69 21.827 20.717 23.360 1.00 20.00 O ATOM 448 CB LYS A 69 18.829 20.951 21.730 1.00 20.00 C ATOM 449 CG LYS A 69 18.307 21.427 23.097 1.00 20.00 C ATOM 450 CD LYS A 69 17.312 22.557 22.876 1.00 20.00 C ATOM 451 CE LYS A 69 16.749 23.065 24.194 1.00 20.00 C ATOM 452 NZ LYS A 69 15.779 24.130 23.923 1.00 20.00 N ATOM 0 H LYS A 69 19.901 19.205 23.748 1.00 20.00 H new ATOM 0 HA LYS A 69 20.298 19.618 20.875 1.00 20.00 H new ATOM 0 HB2 LYS A 69 19.076 21.819 21.118 1.00 20.00 H new ATOM 0 HB3 LYS A 69 18.037 20.410 21.212 1.00 20.00 H new ATOM 0 HG2 LYS A 69 17.830 20.602 23.627 1.00 20.00 H new ATOM 0 HG3 LYS A 69 19.134 21.769 23.719 1.00 20.00 H new ATOM 0 HD2 LYS A 69 17.800 23.376 22.347 1.00 20.00 H new ATOM 0 HD3 LYS A 69 16.498 22.208 22.241 1.00 20.00 H new ATOM 0 HE2 LYS A 69 16.271 22.250 24.737 1.00 20.00 H new ATOM 0 HE3 LYS A 69 17.553 23.441 24.826 1.00 20.00 H new ATOM 0 HZ1 LYS A 69 15.122 24.214 24.725 1.00 20.00 H new ATOM 0 HZ2 LYS A 69 16.281 25.031 23.791 1.00 20.00 H new ATOM 0 HZ3 LYS A 69 15.245 23.902 23.060 1.00 20.00 H new ATOM 466 N CYS A 70 21.772 21.697 21.312 1.00 20.00 N ATOM 467 CA CYS A 70 22.885 22.627 21.490 1.00 20.00 C ATOM 468 C CYS A 70 22.350 23.983 21.965 1.00 20.00 C ATOM 469 O CYS A 70 21.391 24.508 21.396 1.00 20.00 O ATOM 470 CB CYS A 70 23.656 22.781 20.169 1.00 20.00 C ATOM 471 SG CYS A 70 25.116 23.862 20.280 1.00 20.00 S ATOM 0 H CYS A 70 21.360 21.751 20.381 1.00 20.00 H new ATOM 0 HA CYS A 70 23.569 22.236 22.244 1.00 20.00 H new ATOM 0 HB2 CYS A 70 23.973 21.795 19.829 1.00 20.00 H new ATOM 0 HB3 CYS A 70 22.981 23.178 19.411 1.00 20.00 H new ATOM 0 HG CYS A 70 25.624 24.028 19.095 1.00 20.00 H new ATOM 476 N CYS A 71 23.006 24.551 22.984 1.00 20.00 N ATOM 477 CA CYS A 71 22.717 25.852 23.569 1.00 20.00 C ATOM 478 C CYS A 71 24.033 26.597 23.858 1.00 20.00 C ATOM 479 O CYS A 71 25.069 25.972 24.087 1.00 20.00 O ATOM 480 CB CYS A 71 21.938 25.638 24.875 1.00 20.00 C ATOM 481 SG CYS A 71 20.366 24.726 24.780 1.00 20.00 S ATOM 0 H CYS A 71 23.791 24.087 23.441 1.00 20.00 H new ATOM 0 HA CYS A 71 22.123 26.449 22.877 1.00 20.00 H new ATOM 0 HB2 CYS A 71 22.590 25.112 25.572 1.00 20.00 H new ATOM 0 HB3 CYS A 71 21.733 26.617 25.308 1.00 20.00 H new