USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=5 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= 0.358 X(o=0.36,f=-0.089) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ -162:sc=-0.00981 (180deg=-0.19) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.005) 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= -1.26 K(o=-1.3,f=-3!) USER MOD Single : A 69 LYS NZ :NH3+ 159:sc= 0.464 (180deg=0.331) USER MOD Single : A 70 CYS SG : rot -170:sc= -0.289 USER MOD ----------------------------------------------------------------- ATOM 116 N GLU A 46 26.155 26.065 27.369 1.00 20.00 N ATOM 117 CA GLU A 46 26.349 24.696 27.835 1.00 20.00 C ATOM 118 C GLU A 46 25.079 23.864 27.599 1.00 20.00 C ATOM 119 O GLU A 46 24.043 24.393 27.189 1.00 20.00 O ATOM 120 CB GLU A 46 26.734 24.726 29.332 1.00 20.00 C ATOM 121 CG GLU A 46 28.214 24.401 29.563 1.00 20.00 C ATOM 122 CD GLU A 46 28.592 22.977 29.139 1.00 20.00 C ATOM 123 OE1 GLU A 46 27.800 22.047 29.413 1.00 20.00 O ATOM 124 OE2 GLU A 46 29.676 22.831 28.533 1.00 20.00 O ATOM 0 HA GLU A 46 27.155 24.224 27.273 1.00 20.00 H new ATOM 0 HB2 GLU A 46 26.514 25.712 29.741 1.00 20.00 H new ATOM 0 HB3 GLU A 46 26.119 24.010 29.877 1.00 20.00 H new ATOM 0 HG2 GLU A 46 28.826 25.113 29.010 1.00 20.00 H new ATOM 0 HG3 GLU A 46 28.448 24.533 30.619 1.00 20.00 H new ATOM 131 N CYS A 47 25.155 22.560 27.895 1.00 20.00 N ATOM 132 CA CYS A 47 24.001 21.681 28.021 1.00 20.00 C ATOM 133 C CYS A 47 23.113 22.161 29.176 1.00 20.00 C ATOM 134 O CYS A 47 23.455 21.994 30.346 1.00 20.00 O ATOM 135 CB CYS A 47 24.468 20.241 28.249 1.00 20.00 C ATOM 136 SG CYS A 47 25.082 19.366 26.783 1.00 20.00 S ATOM 0 H CYS A 47 26.042 22.083 28.056 1.00 20.00 H new ATOM 0 HA CYS A 47 23.416 21.708 27.102 1.00 20.00 H new ATOM 0 HB2 CYS A 47 25.258 20.250 29.000 1.00 20.00 H new ATOM 0 HB3 CYS A 47 23.637 19.672 28.667 1.00 20.00 H new ATOM 141 N ASN A 48 21.973 22.769 28.826 1.00 20.00 N ATOM 142 CA ASN A 48 20.962 23.298 29.737 1.00 20.00 C ATOM 143 C ASN A 48 19.571 22.773 29.341 1.00 20.00 C ATOM 144 O ASN A 48 19.372 22.389 28.183 1.00 20.00 O ATOM 145 CB ASN A 48 20.993 24.835 29.687 1.00 20.00 C ATOM 146 CG ASN A 48 22.159 25.422 30.482 1.00 20.00 C ATOM 147 OD1 ASN A 48 22.029 25.679 31.675 1.00 20.00 O ATOM 148 ND2 ASN A 48 23.299 25.648 29.835 1.00 20.00 N ATOM 0 H ASN A 48 21.722 22.910 27.848 1.00 20.00 H new ATOM 0 HA ASN A 48 21.175 22.969 30.754 1.00 20.00 H new ATOM 0 HB2 ASN A 48 21.065 25.160 28.649 1.00 20.00 H new ATOM 0 HB3 ASN A 48 20.055 25.227 30.080 1.00 20.00 H new ATOM 0 HD21 ASN A 48 24.097 26.046 30.331 1.00 20.00 H new ATOM 0 HD22 ASN A 48 23.376 25.423 28.843 1.00 20.00 H new ATOM 155 N PRO A 49 18.593 22.780 30.269 1.00 20.00 N ATOM 156 CA PRO A 49 17.226 22.373 29.971 1.00 20.00 C ATOM 157 C PRO A 49 16.511 23.398 29.081 1.00 20.00 C ATOM 158 O PRO A 49 16.848 24.583 29.068 1.00 20.00 O ATOM 159 CB PRO A 49 16.542 22.229 31.339 1.00 20.00 C ATOM 160 CG PRO A 49 17.308 23.201 32.234 1.00 20.00 C ATOM 161 CD PRO A 49 18.725 23.134 31.678 1.00 20.00 C ATOM 0 HA PRO A 49 17.197 21.440 29.408 1.00 20.00 H new ATOM 0 HB2 PRO A 49 15.484 22.484 31.286 1.00 20.00 H new ATOM 0 HB3 PRO A 49 16.605 21.207 31.712 1.00 20.00 H new ATOM 0 HG2 PRO A 49 16.899 24.210 32.177 1.00 20.00 H new ATOM 0 HG3 PRO A 49 17.271 22.901 33.281 1.00 20.00 H new ATOM 0 HD2 PRO A 49 19.234 24.091 31.793 1.00 20.00 H new ATOM 0 HD3 PRO A 49 19.318 22.392 32.212 1.00 20.00 H new ATOM 169 N LEU A 50 15.481 22.925 28.375 1.00 20.00 N ATOM 170 CA LEU A 50 14.547 23.721 27.584 1.00 20.00 C ATOM 171 C LEU A 50 13.772 24.726 28.442 1.00 20.00 C ATOM 172 O LEU A 50 13.474 25.826 27.980 1.00 20.00 O ATOM 173 CB LEU A 50 13.566 22.753 26.917 1.00 20.00 C ATOM 174 CG LEU A 50 14.238 21.830 25.882 1.00 20.00 C ATOM 175 CD1 LEU A 50 13.470 20.517 25.770 1.00 20.00 C ATOM 176 CD2 LEU A 50 14.307 22.521 24.531 1.00 20.00 C ATOM 0 H LEU A 50 15.268 21.928 28.340 1.00 20.00 H new ATOM 0 HA LEU A 50 15.107 24.297 26.848 1.00 20.00 H new ATOM 0 HB2 LEU A 50 13.089 22.143 27.684 1.00 20.00 H new ATOM 0 HB3 LEU A 50 12.777 23.324 26.428 1.00 20.00 H new ATOM 0 HG LEU A 50 15.253 21.611 26.213 1.00 20.00 H new ATOM 0 HD11 LEU A 50 13.955 19.874 25.036 1.00 20.00 H new ATOM 0 HD12 LEU A 50 13.459 20.018 26.739 1.00 20.00 H new ATOM 0 HD13 LEU A 50 12.446 20.720 25.455 1.00 20.00 H new ATOM 0 HD21 LEU A 50 14.784 21.859 23.808 1.00 20.00 H new ATOM 0 HD22 LEU A 50 13.299 22.761 24.193 1.00 20.00 H new ATOM 0 HD23 LEU A 50 14.888 23.439 24.621 1.00 20.00 H new ATOM 188 N ASP A 51 13.488 24.361 29.698 1.00 20.00 N ATOM 189 CA ASP A 51 12.861 25.202 30.715 1.00 20.00 C ATOM 190 C ASP A 51 13.882 26.143 31.392 1.00 20.00 C ATOM 191 O ASP A 51 13.942 26.228 32.621 1.00 20.00 O ATOM 192 CB ASP A 51 12.129 24.300 31.719 1.00 20.00 C ATOM 193 CG ASP A 51 10.979 23.537 31.057 1.00 20.00 C ATOM 194 OD1 ASP A 51 9.883 24.132 30.962 1.00 20.00 O ATOM 195 OD2 ASP A 51 11.207 22.381 30.636 1.00 20.00 O ATOM 0 H ASP A 51 13.701 23.426 30.046 1.00 20.00 H new ATOM 0 HA ASP A 51 12.132 25.861 30.244 1.00 20.00 H new ATOM 0 HB2 ASP A 51 12.834 23.591 32.154 1.00 20.00 H new ATOM 0 HB3 ASP A 51 11.741 24.906 32.538 1.00 20.00 H new ATOM 200 N ARG A 52 14.672 26.873 30.589 1.00 20.00 N ATOM 201 CA ARG A 52 15.607 27.901 31.033 1.00 20.00 C ATOM 202 C ARG A 52 15.437 29.187 30.213 1.00 20.00 C ATOM 203 O ARG A 52 15.066 29.139 29.039 1.00 20.00 O ATOM 204 CB ARG A 52 17.034 27.343 30.918 1.00 20.00 C ATOM 205 CG ARG A 52 18.061 28.132 31.740 1.00 20.00 C ATOM 206 CD ARG A 52 17.886 27.938 33.253 1.00 20.00 C ATOM 207 NE ARG A 52 18.481 26.679 33.725 1.00 20.00 N ATOM 208 CZ ARG A 52 19.756 26.499 34.101 1.00 20.00 C ATOM 209 NH1 ARG A 52 20.648 27.490 34.067 1.00 20.00 N ATOM 210 NH2 ARG A 52 20.154 25.302 34.525 1.00 20.00 N ATOM 0 H ARG A 52 14.672 26.754 29.576 1.00 20.00 H new ATOM 0 HA ARG A 52 15.406 28.162 32.072 1.00 20.00 H new ATOM 0 HB2 ARG A 52 17.038 26.303 31.246 1.00 20.00 H new ATOM 0 HB3 ARG A 52 17.336 27.348 29.871 1.00 20.00 H new ATOM 0 HG2 ARG A 52 19.066 27.822 31.452 1.00 20.00 H new ATOM 0 HG3 ARG A 52 17.974 29.192 31.502 1.00 20.00 H new ATOM 0 HD2 ARG A 52 18.345 28.775 33.780 1.00 20.00 H new ATOM 0 HD3 ARG A 52 16.824 27.950 33.499 1.00 20.00 H new ATOM 0 HE ARG A 52 17.867 25.866 33.771 1.00 20.00 H new ATOM 0 HH11 ARG A 52 20.368 28.418 33.748 1.00 20.00 H new ATOM 0 HH12 ARG A 52 21.610 27.320 34.360 1.00 20.00 H new ATOM 0 HH21 ARG A 52 19.491 24.528 34.563 1.00 20.00 H new ATOM 0 HH22 ARG A 52 21.122 25.159 34.812 1.00 20.00 H new ATOM 224 N GLN A 53 15.758 30.329 30.837 1.00 20.00 N ATOM 225 CA GLN A 53 15.759 31.670 30.259 1.00 20.00 C ATOM 226 C GLN A 53 16.950 31.912 29.309 1.00 20.00 C ATOM 227 O GLN A 53 17.845 32.703 29.607 1.00 20.00 O ATOM 228 CB GLN A 53 15.695 32.721 31.389 1.00 20.00 C ATOM 229 CG GLN A 53 16.782 32.554 32.473 1.00 20.00 C ATOM 230 CD GLN A 53 17.275 33.895 33.013 1.00 20.00 C ATOM 231 OE1 GLN A 53 16.579 34.558 33.777 1.00 20.00 O ATOM 232 NE2 GLN A 53 18.488 34.297 32.636 1.00 20.00 N ATOM 0 H GLN A 53 16.040 30.336 31.817 1.00 20.00 H new ATOM 0 HA GLN A 53 14.870 31.769 29.636 1.00 20.00 H new ATOM 0 HB2 GLN A 53 15.785 33.715 30.951 1.00 20.00 H new ATOM 0 HB3 GLN A 53 14.715 32.669 31.863 1.00 20.00 H new ATOM 0 HG2 GLN A 53 16.384 31.959 33.295 1.00 20.00 H new ATOM 0 HG3 GLN A 53 17.624 32.001 32.057 1.00 20.00 H new ATOM 0 HE21 GLN A 53 19.041 33.722 32.000 1.00 20.00 H new ATOM 0 HE22 GLN A 53 18.864 35.179 32.984 1.00 20.00 H new ATOM 241 N CYS A 54 16.965 31.246 28.147 1.00 20.00 N ATOM 242 CA CYS A 54 17.957 31.481 27.102 1.00 20.00 C ATOM 243 C CYS A 54 17.441 31.098 25.707 1.00 20.00 C ATOM 244 O CYS A 54 16.375 30.500 25.560 1.00 20.00 O ATOM 245 CB CYS A 54 19.259 30.742 27.437 1.00 20.00 C ATOM 246 SG CYS A 54 20.737 31.478 26.709 1.00 20.00 S ATOM 0 H CYS A 54 16.283 30.526 27.909 1.00 20.00 H new ATOM 0 HA CYS A 54 18.157 32.552 27.071 1.00 20.00 H new ATOM 0 HB2 CYS A 54 19.378 30.712 28.520 1.00 20.00 H new ATOM 0 HB3 CYS A 54 19.176 29.710 27.097 1.00 20.00 H new ATOM 251 N LYS A 55 18.229 31.446 24.685 1.00 20.00 N ATOM 252 CA LYS A 55 17.935 31.248 23.268 1.00 20.00 C ATOM 253 C LYS A 55 17.994 29.761 22.861 1.00 20.00 C ATOM 254 O LYS A 55 18.521 28.920 23.592 1.00 20.00 O ATOM 255 CB LYS A 55 18.908 32.116 22.451 1.00 20.00 C ATOM 256 CG LYS A 55 18.447 32.378 21.009 1.00 20.00 C ATOM 257 CD LYS A 55 19.274 31.623 19.961 1.00 20.00 C ATOM 258 CE LYS A 55 20.509 32.400 19.506 1.00 20.00 C ATOM 259 NZ LYS A 55 20.156 33.576 18.708 1.00 20.00 N ATOM 0 H LYS A 55 19.133 31.895 24.834 1.00 20.00 H new ATOM 0 HA LYS A 55 16.911 31.558 23.062 1.00 20.00 H new ATOM 0 HB2 LYS A 55 19.041 33.071 22.959 1.00 20.00 H new ATOM 0 HB3 LYS A 55 19.883 31.629 22.428 1.00 20.00 H new ATOM 0 HG2 LYS A 55 17.400 32.090 20.912 1.00 20.00 H new ATOM 0 HG3 LYS A 55 18.504 33.447 20.805 1.00 20.00 H new ATOM 0 HD2 LYS A 55 19.586 30.664 20.374 1.00 20.00 H new ATOM 0 HD3 LYS A 55 18.647 31.409 19.096 1.00 20.00 H new ATOM 0 HE2 LYS A 55 21.082 32.713 20.379 1.00 20.00 H new ATOM 0 HE3 LYS A 55 21.154 31.745 18.920 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 20.989 33.895 18.173 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 19.393 33.330 18.046 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 19.836 34.339 19.338 1.00 20.00 H new ATOM 273 N GLU A 56 17.461 29.453 21.670 1.00 20.00 N ATOM 274 CA GLU A 56 17.422 28.133 21.050 1.00 20.00 C ATOM 275 C GLU A 56 17.820 28.228 19.571 1.00 20.00 C ATOM 276 O GLU A 56 17.102 28.822 18.768 1.00 20.00 O ATOM 277 CB GLU A 56 16.018 27.523 21.232 1.00 20.00 C ATOM 278 CG GLU A 56 15.888 26.137 20.577 1.00 20.00 C ATOM 279 CD GLU A 56 14.568 25.438 20.907 1.00 20.00 C ATOM 280 OE1 GLU A 56 14.286 25.257 22.113 1.00 20.00 O ATOM 281 OE2 GLU A 56 13.871 25.042 19.946 1.00 20.00 O ATOM 0 H GLU A 56 17.022 30.164 21.085 1.00 20.00 H new ATOM 0 HA GLU A 56 18.142 27.474 21.535 1.00 20.00 H new ATOM 0 HB2 GLU A 56 15.796 27.441 22.296 1.00 20.00 H new ATOM 0 HB3 GLU A 56 15.275 28.195 20.803 1.00 20.00 H new ATOM 0 HG2 GLU A 56 15.975 26.243 19.496 1.00 20.00 H new ATOM 0 HG3 GLU A 56 16.716 25.508 20.904 1.00 20.00 H new ATOM 288 N LEU A 57 18.958 27.618 19.218 1.00 20.00 N ATOM 289 CA LEU A 57 19.381 27.339 17.843 1.00 20.00 C ATOM 290 C LEU A 57 18.684 26.093 17.285 1.00 20.00 C ATOM 291 O LEU A 57 17.910 25.435 17.978 1.00 20.00 O ATOM 292 CB LEU A 57 20.918 27.173 17.797 1.00 20.00 C ATOM 293 CG LEU A 57 21.687 28.474 18.075 1.00 20.00 C ATOM 294 CD1 LEU A 57 23.192 28.226 17.967 1.00 20.00 C ATOM 295 CD2 LEU A 57 21.333 29.628 17.134 1.00 20.00 C ATOM 0 H LEU A 57 19.634 27.294 19.909 1.00 20.00 H new ATOM 0 HA LEU A 57 19.092 28.181 17.214 1.00 20.00 H new ATOM 0 HB2 LEU A 57 21.216 26.422 18.528 1.00 20.00 H new ATOM 0 HB3 LEU A 57 21.205 26.794 16.816 1.00 20.00 H new ATOM 0 HG LEU A 57 21.393 28.770 19.082 1.00 20.00 H new ATOM 0 HD11 LEU A 57 23.729 29.154 18.166 1.00 20.00 H new ATOM 0 HD12 LEU A 57 23.490 27.472 18.695 1.00 20.00 H new ATOM 0 HD13 LEU A 57 23.432 27.876 16.963 1.00 20.00 H new ATOM 0 HD21 LEU A 57 21.920 30.507 17.399 1.00 20.00 H new ATOM 0 HD22 LEU A 57 21.554 29.340 16.106 1.00 20.00 H new ATOM 0 HD23 LEU A 57 20.272 29.859 17.225 1.00 20.00 H new ATOM 307 N GLN A 58 18.968 25.783 16.015 1.00 20.00 N ATOM 308 CA GLN A 58 18.474 24.612 15.296 1.00 20.00 C ATOM 309 C GLN A 58 19.601 23.624 14.989 1.00 20.00 C ATOM 310 O GLN A 58 19.437 22.432 15.244 1.00 20.00 O ATOM 311 CB GLN A 58 17.685 25.037 14.041 1.00 20.00 C ATOM 312 CG GLN A 58 18.466 25.858 12.999 1.00 20.00 C ATOM 313 CD GLN A 58 17.615 26.209 11.775 1.00 20.00 C ATOM 314 OE1 GLN A 58 16.523 26.760 11.900 1.00 20.00 O ATOM 315 NE2 GLN A 58 18.110 25.899 10.576 1.00 20.00 N ATOM 0 H GLN A 58 19.574 26.368 15.440 1.00 20.00 H new ATOM 0 HA GLN A 58 17.777 24.078 15.942 1.00 20.00 H new ATOM 0 HB2 GLN A 58 17.303 24.139 13.555 1.00 20.00 H new ATOM 0 HB3 GLN A 58 16.820 25.619 14.360 1.00 20.00 H new ATOM 0 HG2 GLN A 58 18.829 26.776 13.461 1.00 20.00 H new ATOM 0 HG3 GLN A 58 19.343 25.294 12.679 1.00 20.00 H new ATOM 0 HE21 GLN A 58 19.019 25.442 10.502 1.00 20.00 H new ATOM 0 HE22 GLN A 58 17.580 26.119 9.733 1.00 20.00 H new ATOM 324 N ALA A 59 20.741 24.104 14.474 1.00 20.00 N ATOM 325 CA ALA A 59 21.892 23.276 14.134 1.00 20.00 C ATOM 326 C ALA A 59 22.571 22.732 15.395 1.00 20.00 C ATOM 327 O ALA A 59 22.903 21.549 15.445 1.00 20.00 O ATOM 328 CB ALA A 59 22.873 24.092 13.290 1.00 20.00 C ATOM 0 H ALA A 59 20.885 25.095 14.281 1.00 20.00 H new ATOM 0 HA ALA A 59 21.553 22.418 13.554 1.00 20.00 H new ATOM 0 HB1 ALA A 59 23.734 23.475 13.035 1.00 20.00 H new ATOM 0 HB2 ALA A 59 22.379 24.422 12.376 1.00 20.00 H new ATOM 0 HB3 ALA A 59 23.205 24.962 13.857 1.00 20.00 H new ATOM 334 N GLU A 60 22.743 23.584 16.418 1.00 20.00 N ATOM 335 CA GLU A 60 23.348 23.212 17.691 1.00 20.00 C ATOM 336 C GLU A 60 22.352 22.590 18.676 1.00 20.00 C ATOM 337 O GLU A 60 22.784 22.104 19.719 1.00 20.00 O ATOM 338 CB GLU A 60 23.980 24.449 18.331 1.00 20.00 C ATOM 339 CG GLU A 60 25.245 24.964 17.631 1.00 20.00 C ATOM 340 CD GLU A 60 26.469 24.099 17.948 1.00 20.00 C ATOM 341 OE1 GLU A 60 26.607 23.028 17.317 1.00 20.00 O ATOM 342 OE2 GLU A 60 27.262 24.516 18.822 1.00 20.00 O ATOM 0 H GLU A 60 22.459 24.563 16.376 1.00 20.00 H new ATOM 0 HA GLU A 60 24.100 22.453 17.474 1.00 20.00 H new ATOM 0 HB2 GLU A 60 23.240 25.249 18.348 1.00 20.00 H new ATOM 0 HB3 GLU A 60 24.224 24.219 19.368 1.00 20.00 H new ATOM 0 HG2 GLU A 60 25.082 24.980 16.553 1.00 20.00 H new ATOM 0 HG3 GLU A 60 25.437 25.991 17.940 1.00 20.00 H new ATOM 349 N SER A 61 21.044 22.571 18.368 1.00 20.00 N ATOM 350 CA SER A 61 20.053 21.885 19.199 1.00 20.00 C ATOM 351 C SER A 61 20.355 20.381 19.337 1.00 20.00 C ATOM 352 O SER A 61 20.077 19.785 20.379 1.00 20.00 O ATOM 353 CB SER A 61 18.653 22.090 18.617 1.00 20.00 C ATOM 354 OG SER A 61 17.679 21.611 19.511 1.00 20.00 O ATOM 0 H SER A 61 20.652 23.027 17.544 1.00 20.00 H new ATOM 0 HA SER A 61 20.102 22.320 20.197 1.00 20.00 H new ATOM 0 HB2 SER A 61 18.485 23.149 18.419 1.00 20.00 H new ATOM 0 HB3 SER A 61 18.568 21.570 17.663 1.00 20.00 H new ATOM 0 HG SER A 61 16.787 21.749 19.128 1.00 20.00 H new ATOM 360 N ALA A 62 20.943 19.772 18.298 1.00 20.00 N ATOM 361 CA ALA A 62 21.365 18.373 18.271 1.00 20.00 C ATOM 362 C ALA A 62 22.555 18.053 19.199 1.00 20.00 C ATOM 363 O ALA A 62 22.856 16.874 19.388 1.00 20.00 O ATOM 364 CB ALA A 62 21.705 18.011 16.826 1.00 20.00 C ATOM 0 H ALA A 62 21.143 20.261 17.425 1.00 20.00 H new ATOM 0 HA ALA A 62 20.539 17.772 18.652 1.00 20.00 H new ATOM 0 HB1 ALA A 62 22.024 16.970 16.777 1.00 20.00 H new ATOM 0 HB2 ALA A 62 20.824 18.151 16.199 1.00 20.00 H new ATOM 0 HB3 ALA A 62 22.510 18.654 16.470 1.00 20.00 H new ATOM 370 N SER A 63 23.231 19.066 19.765 1.00 20.00 N ATOM 371 CA SER A 63 24.482 18.932 20.507 1.00 20.00 C ATOM 372 C SER A 63 24.337 18.071 21.765 1.00 20.00 C ATOM 373 O SER A 63 25.119 17.137 21.933 1.00 20.00 O ATOM 374 CB SER A 63 25.023 20.326 20.847 1.00 20.00 C ATOM 375 OG SER A 63 26.293 20.237 21.456 1.00 20.00 O ATOM 0 H SER A 63 22.905 20.031 19.713 1.00 20.00 H new ATOM 0 HA SER A 63 25.195 18.409 19.869 1.00 20.00 H new ATOM 0 HB2 SER A 63 25.091 20.926 19.939 1.00 20.00 H new ATOM 0 HB3 SER A 63 24.330 20.837 21.515 1.00 20.00 H new ATOM 0 HG SER A 63 26.620 21.137 21.663 1.00 20.00 H new ATOM 381 N CYS A 64 23.342 18.349 22.624 1.00 20.00 N ATOM 382 CA CYS A 64 23.040 17.527 23.801 1.00 20.00 C ATOM 383 C CYS A 64 21.934 16.491 23.542 1.00 20.00 C ATOM 384 O CYS A 64 21.667 15.666 24.413 1.00 20.00 O ATOM 385 CB CYS A 64 22.726 18.392 25.037 1.00 20.00 C ATOM 386 SG CYS A 64 23.692 17.897 26.491 1.00 20.00 S ATOM 0 H CYS A 64 22.724 19.154 22.518 1.00 20.00 H new ATOM 0 HA CYS A 64 23.947 16.961 24.014 1.00 20.00 H new ATOM 0 HB2 CYS A 64 22.931 19.438 24.807 1.00 20.00 H new ATOM 0 HB3 CYS A 64 21.663 18.319 25.268 1.00 20.00 H new ATOM 391 N GLY A 65 21.316 16.508 22.353 1.00 20.00 N ATOM 392 CA GLY A 65 20.408 15.482 21.857 1.00 20.00 C ATOM 393 C GLY A 65 19.095 16.065 21.353 1.00 20.00 C ATOM 394 O GLY A 65 19.085 16.836 20.399 1.00 20.00 O ATOM 0 H GLY A 65 21.445 17.271 21.689 1.00 20.00 H new ATOM 0 HA2 GLY A 65 20.892 14.932 21.050 1.00 20.00 H new ATOM 0 HA3 GLY A 65 20.203 14.766 22.653 1.00 20.00 H new ATOM 398 N LYS A 66 17.988 15.646 21.972 1.00 20.00 N ATOM 399 CA LYS A 66 16.606 15.919 21.579 1.00 20.00 C ATOM 400 C LYS A 66 15.749 16.403 22.761 1.00 20.00 C ATOM 401 O LYS A 66 14.538 16.193 22.796 1.00 20.00 O ATOM 402 CB LYS A 66 16.032 14.685 20.862 1.00 20.00 C ATOM 403 CG LYS A 66 16.039 13.399 21.696 1.00 20.00 C ATOM 404 CD LYS A 66 15.444 12.225 20.898 1.00 20.00 C ATOM 405 CE LYS A 66 15.494 10.943 21.711 1.00 20.00 C ATOM 406 NZ LYS A 66 14.918 9.814 20.974 1.00 20.00 N ATOM 0 H LYS A 66 18.038 15.071 22.813 1.00 20.00 H new ATOM 0 HA LYS A 66 16.588 16.751 20.875 1.00 20.00 H new ATOM 0 HB2 LYS A 66 15.007 14.901 20.561 1.00 20.00 H new ATOM 0 HB3 LYS A 66 16.603 14.513 19.950 1.00 20.00 H new ATOM 0 HG2 LYS A 66 17.059 13.160 21.996 1.00 20.00 H new ATOM 0 HG3 LYS A 66 15.465 13.550 22.610 1.00 20.00 H new ATOM 0 HD2 LYS A 66 14.412 12.449 20.626 1.00 20.00 H new ATOM 0 HD3 LYS A 66 15.997 12.094 19.968 1.00 20.00 H new ATOM 0 HE2 LYS A 66 16.528 10.718 21.973 1.00 20.00 H new ATOM 0 HE3 LYS A 66 14.951 11.083 22.646 1.00 20.00 H new ATOM 0 HZ1 LYS A 66 14.969 8.956 21.559 1.00 20.00 H new ATOM 0 HZ2 LYS A 66 13.924 10.019 20.746 1.00 20.00 H new ATOM 0 HZ3 LYS A 66 15.452 9.665 20.094 1.00 20.00 H new ATOM 420 N GLY A 67 16.393 17.065 23.727 1.00 20.00 N ATOM 421 CA GLY A 67 15.837 17.562 24.975 1.00 20.00 C ATOM 422 C GLY A 67 16.552 18.822 25.484 1.00 20.00 C ATOM 423 O GLY A 67 16.396 19.164 26.653 1.00 20.00 O ATOM 0 H GLY A 67 17.387 17.279 23.645 1.00 20.00 H new ATOM 0 HA2 GLY A 67 14.779 17.782 24.834 1.00 20.00 H new ATOM 0 HA3 GLY A 67 15.902 16.781 25.733 1.00 20.00 H new ATOM 427 N GLN A 68 17.349 19.497 24.638 1.00 20.00 N ATOM 428 CA GLN A 68 18.173 20.652 24.990 1.00 20.00 C ATOM 429 C GLN A 68 17.942 21.849 24.058 1.00 20.00 C ATOM 430 O GLN A 68 17.146 21.806 23.120 1.00 20.00 O ATOM 431 CB GLN A 68 19.646 20.244 25.025 1.00 20.00 C ATOM 432 CG GLN A 68 20.304 20.241 23.636 1.00 20.00 C ATOM 433 CD GLN A 68 21.263 21.414 23.374 1.00 20.00 C ATOM 434 OE1 GLN A 68 21.226 22.027 22.316 1.00 20.00 O ATOM 435 NE2 GLN A 68 22.152 21.749 24.309 1.00 20.00 N ATOM 0 H GLN A 68 17.436 19.239 23.655 1.00 20.00 H new ATOM 0 HA GLN A 68 17.873 20.985 25.983 1.00 20.00 H new ATOM 0 HB2 GLN A 68 20.191 20.927 25.677 1.00 20.00 H new ATOM 0 HB3 GLN A 68 19.731 19.249 25.463 1.00 20.00 H new ATOM 0 HG2 GLN A 68 20.852 19.307 23.511 1.00 20.00 H new ATOM 0 HG3 GLN A 68 19.521 20.254 22.878 1.00 20.00 H new ATOM 0 HE21 GLN A 68 22.182 21.237 25.191 1.00 20.00 H new ATOM 0 HE22 GLN A 68 22.802 22.517 24.143 1.00 20.00 H new ATOM 444 N LYS A 69 18.704 22.913 24.308 1.00 20.00 N ATOM 445 CA LYS A 69 18.815 24.076 23.437 1.00 20.00 C ATOM 446 C LYS A 69 20.167 24.766 23.647 1.00 20.00 C ATOM 447 O LYS A 69 20.679 24.809 24.769 1.00 20.00 O ATOM 448 CB LYS A 69 17.642 25.036 23.671 1.00 20.00 C ATOM 449 CG LYS A 69 17.426 25.454 25.130 1.00 20.00 C ATOM 450 CD LYS A 69 16.240 26.423 25.230 1.00 20.00 C ATOM 451 CE LYS A 69 16.054 26.877 26.670 1.00 20.00 C ATOM 452 NZ LYS A 69 16.998 27.922 27.037 1.00 20.00 N ATOM 0 H LYS A 69 19.277 22.989 25.148 1.00 20.00 H new ATOM 0 HA LYS A 69 18.767 23.750 22.398 1.00 20.00 H new ATOM 0 HB2 LYS A 69 17.801 25.933 23.072 1.00 20.00 H new ATOM 0 HB3 LYS A 69 16.729 24.566 23.305 1.00 20.00 H new ATOM 0 HG2 LYS A 69 17.239 24.574 25.745 1.00 20.00 H new ATOM 0 HG3 LYS A 69 18.327 25.929 25.518 1.00 20.00 H new ATOM 0 HD2 LYS A 69 16.411 27.287 24.588 1.00 20.00 H new ATOM 0 HD3 LYS A 69 15.332 25.936 24.874 1.00 20.00 H new ATOM 0 HE2 LYS A 69 15.036 27.243 26.806 1.00 20.00 H new ATOM 0 HE3 LYS A 69 16.178 26.025 27.338 1.00 20.00 H new ATOM 0 HZ1 LYS A 69 16.634 28.445 27.859 1.00 20.00 H new ATOM 0 HZ2 LYS A 69 17.914 27.493 27.277 1.00 20.00 H new ATOM 0 HZ3 LYS A 69 17.121 28.576 26.237 1.00 20.00 H new ATOM 466 N CYS A 70 20.726 25.327 22.565 1.00 20.00 N ATOM 467 CA CYS A 70 22.025 25.985 22.589 1.00 20.00 C ATOM 468 C CYS A 70 21.874 27.450 23.006 1.00 20.00 C ATOM 469 O CYS A 70 21.461 28.296 22.210 1.00 20.00 O ATOM 470 CB CYS A 70 22.761 25.821 21.255 1.00 20.00 C ATOM 471 SG CYS A 70 24.550 26.147 21.378 1.00 20.00 S ATOM 0 H CYS A 70 20.281 25.333 21.647 1.00 20.00 H new ATOM 0 HA CYS A 70 22.648 25.499 23.340 1.00 20.00 H new ATOM 0 HB2 CYS A 70 22.607 24.807 20.885 1.00 20.00 H new ATOM 0 HB3 CYS A 70 22.324 26.498 20.521 1.00 20.00 H new ATOM 0 HG CYS A 70 25.065 26.195 20.185 1.00 20.00 H new ATOM 476 N CYS A 71 22.188 27.716 24.278 1.00 20.00 N ATOM 477 CA CYS A 71 22.182 29.032 24.891 1.00 20.00 C ATOM 478 C CYS A 71 23.358 29.883 24.388 1.00 20.00 C ATOM 479 O CYS A 71 24.427 29.365 24.070 1.00 20.00 O ATOM 480 CB CYS A 71 22.250 28.834 26.409 1.00 20.00 C ATOM 481 SG CYS A 71 22.269 30.336 27.422 1.00 20.00 S ATOM 0 H CYS A 71 22.464 26.982 24.930 1.00 20.00 H new ATOM 0 HA CYS A 71 21.273 29.570 24.622 1.00 20.00 H new ATOM 0 HB2 CYS A 71 21.396 28.229 26.712 1.00 20.00 H new ATOM 0 HB3 CYS A 71 23.146 28.257 26.638 1.00 20.00 H new