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= 0.267 K(o=0.27,f=-1.4!) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.082) 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 -142:sc= 0.703 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= -0.0721 X(o=-0.072,f=-0.072) USER MOD Single : A 69 LYS NZ :NH3+ -148:sc= 0.481 (180deg=0.109) USER MOD Single : A 70 CYS SG : rot -34:sc= 0.016 USER MOD ----------------------------------------------------------------- ATOM 116 N GLU A 46 26.805 23.273 27.325 1.00 20.00 N ATOM 117 CA GLU A 46 26.426 21.962 27.846 1.00 20.00 C ATOM 118 C GLU A 46 25.118 21.466 27.227 1.00 20.00 C ATOM 119 O GLU A 46 24.305 22.244 26.721 1.00 20.00 O ATOM 120 CB GLU A 46 26.281 22.012 29.374 1.00 20.00 C ATOM 121 CG GLU A 46 27.614 22.168 30.115 1.00 20.00 C ATOM 122 CD GLU A 46 27.441 21.917 31.612 1.00 20.00 C ATOM 123 OE1 GLU A 46 26.764 22.745 32.261 1.00 20.00 O ATOM 124 OE2 GLU A 46 27.973 20.890 32.091 1.00 20.00 O ATOM 0 HA GLU A 46 27.220 21.265 27.577 1.00 20.00 H new ATOM 0 HB2 GLU A 46 25.628 22.843 29.641 1.00 20.00 H new ATOM 0 HB3 GLU A 46 25.791 21.099 29.714 1.00 20.00 H new ATOM 0 HG2 GLU A 46 28.345 21.469 29.708 1.00 20.00 H new ATOM 0 HG3 GLU A 46 28.008 23.171 29.954 1.00 20.00 H new ATOM 131 N CYS A 47 24.917 20.148 27.339 1.00 20.00 N ATOM 132 CA CYS A 47 23.706 19.438 26.976 1.00 20.00 C ATOM 133 C CYS A 47 22.631 19.671 28.041 1.00 20.00 C ATOM 134 O CYS A 47 22.600 18.998 29.070 1.00 20.00 O ATOM 135 CB CYS A 47 24.041 17.956 26.774 1.00 20.00 C ATOM 136 SG CYS A 47 25.208 17.669 25.418 1.00 20.00 S ATOM 0 H CYS A 47 25.637 19.525 27.705 1.00 20.00 H new ATOM 0 HA CYS A 47 23.300 19.813 26.036 1.00 20.00 H new ATOM 0 HB2 CYS A 47 24.460 17.555 27.697 1.00 20.00 H new ATOM 0 HB3 CYS A 47 23.121 17.405 26.576 1.00 20.00 H new ATOM 141 N ASN A 48 21.782 20.674 27.799 1.00 20.00 N ATOM 142 CA ASN A 48 20.676 21.062 28.671 1.00 20.00 C ATOM 143 C ASN A 48 19.431 20.208 28.367 1.00 20.00 C ATOM 144 O ASN A 48 19.299 19.686 27.256 1.00 20.00 O ATOM 145 CB ASN A 48 20.381 22.557 28.466 1.00 20.00 C ATOM 146 CG ASN A 48 21.301 23.447 29.298 1.00 20.00 C ATOM 147 OD1 ASN A 48 20.856 24.063 30.263 1.00 20.00 O ATOM 148 ND2 ASN A 48 22.585 23.514 28.950 1.00 20.00 N ATOM 0 H ASN A 48 21.850 21.255 26.963 1.00 20.00 H new ATOM 0 HA ASN A 48 20.949 20.891 29.712 1.00 20.00 H new ATOM 0 HB2 ASN A 48 20.494 22.806 27.411 1.00 20.00 H new ATOM 0 HB3 ASN A 48 19.344 22.761 28.732 1.00 20.00 H new ATOM 0 HD21 ASN A 48 23.231 24.089 29.491 1.00 20.00 H new ATOM 0 HD22 ASN A 48 22.923 22.990 28.143 1.00 20.00 H new ATOM 155 N PRO A 49 18.488 20.095 29.324 1.00 20.00 N ATOM 156 CA PRO A 49 17.217 19.417 29.103 1.00 20.00 C ATOM 157 C PRO A 49 16.339 20.243 28.155 1.00 20.00 C ATOM 158 O PRO A 49 16.456 21.467 28.090 1.00 20.00 O ATOM 159 CB PRO A 49 16.586 19.280 30.493 1.00 20.00 C ATOM 160 CG PRO A 49 17.147 20.470 31.267 1.00 20.00 C ATOM 161 CD PRO A 49 18.540 20.657 30.670 1.00 20.00 C ATOM 0 HA PRO A 49 17.337 18.441 28.633 1.00 20.00 H new ATOM 0 HB2 PRO A 49 15.498 19.313 30.443 1.00 20.00 H new ATOM 0 HB3 PRO A 49 16.855 18.334 30.963 1.00 20.00 H new ATOM 0 HG2 PRO A 49 16.531 21.360 31.137 1.00 20.00 H new ATOM 0 HG3 PRO A 49 17.192 20.268 32.337 1.00 20.00 H new ATOM 0 HD2 PRO A 49 18.812 21.712 30.640 1.00 20.00 H new ATOM 0 HD3 PRO A 49 19.293 20.151 31.274 1.00 20.00 H new ATOM 169 N LEU A 50 15.440 19.564 27.433 1.00 20.00 N ATOM 170 CA LEU A 50 14.546 20.180 26.448 1.00 20.00 C ATOM 171 C LEU A 50 13.539 21.131 27.102 1.00 20.00 C ATOM 172 O LEU A 50 13.175 22.146 26.510 1.00 20.00 O ATOM 173 CB LEU A 50 13.796 19.075 25.695 1.00 20.00 C ATOM 174 CG LEU A 50 14.728 18.143 24.896 1.00 20.00 C ATOM 175 CD1 LEU A 50 13.965 16.851 24.601 1.00 20.00 C ATOM 176 CD2 LEU A 50 15.226 18.811 23.607 1.00 20.00 C ATOM 0 H LEU A 50 15.312 18.556 27.519 1.00 20.00 H new ATOM 0 HA LEU A 50 15.153 20.768 25.760 1.00 20.00 H new ATOM 0 HB2 LEU A 50 13.225 18.482 26.409 1.00 20.00 H new ATOM 0 HB3 LEU A 50 13.078 19.532 25.013 1.00 20.00 H new ATOM 0 HG LEU A 50 15.618 17.920 25.484 1.00 20.00 H new ATOM 0 HD11 LEU A 50 14.603 16.173 24.035 1.00 20.00 H new ATOM 0 HD12 LEU A 50 13.674 16.378 25.539 1.00 20.00 H new ATOM 0 HD13 LEU A 50 13.073 17.080 24.018 1.00 20.00 H new ATOM 0 HD21 LEU A 50 15.880 18.124 23.070 1.00 20.00 H new ATOM 0 HD22 LEU A 50 14.374 19.067 22.977 1.00 20.00 H new ATOM 0 HD23 LEU A 50 15.778 19.717 23.857 1.00 20.00 H new ATOM 188 N ASP A 51 13.137 20.813 28.338 1.00 20.00 N ATOM 189 CA ASP A 51 12.294 21.641 29.203 1.00 20.00 C ATOM 190 C ASP A 51 12.922 22.998 29.584 1.00 20.00 C ATOM 191 O ASP A 51 12.194 23.878 30.046 1.00 20.00 O ATOM 192 CB ASP A 51 11.948 20.848 30.473 1.00 20.00 C ATOM 193 CG ASP A 51 11.135 19.590 30.169 1.00 20.00 C ATOM 194 OD1 ASP A 51 9.909 19.726 29.967 1.00 20.00 O ATOM 195 OD2 ASP A 51 11.750 18.500 30.137 1.00 20.00 O ATOM 0 H ASP A 51 13.403 19.933 28.780 1.00 20.00 H new ATOM 0 HA ASP A 51 11.397 21.880 28.632 1.00 20.00 H new ATOM 0 HB2 ASP A 51 12.868 20.568 30.986 1.00 20.00 H new ATOM 0 HB3 ASP A 51 11.385 21.486 31.155 1.00 20.00 H new ATOM 200 N ARG A 52 14.236 23.194 29.375 1.00 20.00 N ATOM 201 CA ARG A 52 14.927 24.463 29.601 1.00 20.00 C ATOM 202 C ARG A 52 14.426 25.527 28.618 1.00 20.00 C ATOM 203 O ARG A 52 14.339 25.271 27.415 1.00 20.00 O ATOM 204 CB ARG A 52 16.449 24.267 29.452 1.00 20.00 C ATOM 205 CG ARG A 52 17.253 25.469 29.965 1.00 20.00 C ATOM 206 CD ARG A 52 17.225 25.568 31.496 1.00 20.00 C ATOM 207 NE ARG A 52 18.202 24.656 32.118 1.00 20.00 N ATOM 208 CZ ARG A 52 17.999 23.844 33.164 1.00 20.00 C ATOM 209 NH1 ARG A 52 16.813 23.734 33.759 1.00 20.00 N ATOM 210 NH2 ARG A 52 19.011 23.121 33.633 1.00 20.00 N ATOM 0 H ARG A 52 14.854 22.456 29.038 1.00 20.00 H new ATOM 0 HA ARG A 52 14.714 24.804 30.614 1.00 20.00 H new ATOM 0 HB2 ARG A 52 16.751 23.373 29.998 1.00 20.00 H new ATOM 0 HB3 ARG A 52 16.688 24.096 28.402 1.00 20.00 H new ATOM 0 HG2 ARG A 52 18.286 25.386 29.626 1.00 20.00 H new ATOM 0 HG3 ARG A 52 16.849 26.386 29.535 1.00 20.00 H new ATOM 0 HD2 ARG A 52 17.440 26.593 31.799 1.00 20.00 H new ATOM 0 HD3 ARG A 52 16.224 25.332 31.858 1.00 20.00 H new ATOM 0 HE ARG A 52 19.135 24.642 31.707 1.00 20.00 H new ATOM 0 HH11 ARG A 52 16.020 24.279 33.420 1.00 20.00 H new ATOM 0 HH12 ARG A 52 16.697 23.105 34.553 1.00 20.00 H new ATOM 0 HH21 ARG A 52 19.931 23.188 33.197 1.00 20.00 H new ATOM 0 HH22 ARG A 52 18.868 22.499 34.429 1.00 20.00 H new ATOM 224 N GLN A 53 14.153 26.732 29.142 1.00 20.00 N ATOM 225 CA GLN A 53 13.829 27.933 28.374 1.00 20.00 C ATOM 226 C GLN A 53 15.107 28.514 27.742 1.00 20.00 C ATOM 227 O GLN A 53 15.614 29.554 28.166 1.00 20.00 O ATOM 228 CB GLN A 53 13.123 28.963 29.278 1.00 20.00 C ATOM 229 CG GLN A 53 11.770 28.486 29.825 1.00 20.00 C ATOM 230 CD GLN A 53 11.080 29.570 30.657 1.00 20.00 C ATOM 231 OE1 GLN A 53 11.695 30.197 31.516 1.00 20.00 O ATOM 232 NE2 GLN A 53 9.792 29.802 30.416 1.00 20.00 N ATOM 0 H GLN A 53 14.153 26.897 30.149 1.00 20.00 H new ATOM 0 HA GLN A 53 13.145 27.675 27.566 1.00 20.00 H new ATOM 0 HB2 GLN A 53 13.777 29.206 30.115 1.00 20.00 H new ATOM 0 HB3 GLN A 53 12.972 29.884 28.714 1.00 20.00 H new ATOM 0 HG2 GLN A 53 11.124 28.198 28.996 1.00 20.00 H new ATOM 0 HG3 GLN A 53 11.919 27.597 30.438 1.00 20.00 H new ATOM 0 HE21 GLN A 53 9.303 29.268 29.697 1.00 20.00 H new ATOM 0 HE22 GLN A 53 9.293 30.514 30.950 1.00 20.00 H new ATOM 241 N CYS A 54 15.632 27.824 26.722 1.00 20.00 N ATOM 242 CA CYS A 54 16.820 28.205 25.964 1.00 20.00 C ATOM 243 C CYS A 54 16.711 27.709 24.513 1.00 20.00 C ATOM 244 O CYS A 54 15.765 27.005 24.151 1.00 20.00 O ATOM 245 CB CYS A 54 18.063 27.642 26.670 1.00 20.00 C ATOM 246 SG CYS A 54 19.642 28.393 26.191 1.00 20.00 S ATOM 0 H CYS A 54 15.221 26.951 26.393 1.00 20.00 H new ATOM 0 HA CYS A 54 16.906 29.291 25.924 1.00 20.00 H new ATOM 0 HB2 CYS A 54 17.935 27.764 27.746 1.00 20.00 H new ATOM 0 HB3 CYS A 54 18.116 26.571 26.475 1.00 20.00 H new ATOM 251 N LYS A 55 17.691 28.083 23.682 1.00 20.00 N ATOM 252 CA LYS A 55 17.740 27.774 22.254 1.00 20.00 C ATOM 253 C LYS A 55 17.903 26.267 22.012 1.00 20.00 C ATOM 254 O LYS A 55 18.373 25.529 22.879 1.00 20.00 O ATOM 255 CB LYS A 55 18.881 28.578 21.599 1.00 20.00 C ATOM 256 CG LYS A 55 18.732 28.687 20.074 1.00 20.00 C ATOM 257 CD LYS A 55 19.712 29.700 19.471 1.00 20.00 C ATOM 258 CE LYS A 55 19.421 29.868 17.978 1.00 20.00 C ATOM 259 NZ LYS A 55 20.200 30.975 17.405 1.00 20.00 N ATOM 0 H LYS A 55 18.495 28.626 23.998 1.00 20.00 H new ATOM 0 HA LYS A 55 16.795 28.064 21.795 1.00 20.00 H new ATOM 0 HB2 LYS A 55 18.908 29.579 22.029 1.00 20.00 H new ATOM 0 HB3 LYS A 55 19.834 28.105 21.834 1.00 20.00 H new ATOM 0 HG2 LYS A 55 18.899 27.709 19.623 1.00 20.00 H new ATOM 0 HG3 LYS A 55 17.711 28.981 19.830 1.00 20.00 H new ATOM 0 HD2 LYS A 55 19.619 30.659 19.980 1.00 20.00 H new ATOM 0 HD3 LYS A 55 20.737 29.360 19.616 1.00 20.00 H new ATOM 0 HE2 LYS A 55 19.658 28.943 17.452 1.00 20.00 H new ATOM 0 HE3 LYS A 55 18.357 30.054 17.831 1.00 20.00 H new ATOM 0 HZ1 LYS A 55 19.982 31.065 16.392 1.00 20.00 H new ATOM 0 HZ2 LYS A 55 19.955 31.861 17.892 1.00 20.00 H new ATOM 0 HZ3 LYS A 55 21.215 30.784 17.525 1.00 20.00 H new ATOM 273 N GLU A 56 17.529 25.834 20.805 1.00 20.00 N ATOM 274 CA GLU A 56 17.662 24.477 20.304 1.00 20.00 C ATOM 275 C GLU A 56 18.091 24.530 18.834 1.00 20.00 C ATOM 276 O GLU A 56 17.333 24.975 17.971 1.00 20.00 O ATOM 277 CB GLU A 56 16.338 23.728 20.506 1.00 20.00 C ATOM 278 CG GLU A 56 16.444 22.267 20.057 1.00 20.00 C ATOM 279 CD GLU A 56 15.151 21.508 20.353 1.00 20.00 C ATOM 280 OE1 GLU A 56 14.455 21.150 19.377 1.00 20.00 O ATOM 281 OE2 GLU A 56 14.861 21.296 21.550 1.00 20.00 O ATOM 0 H GLU A 56 17.104 26.459 20.120 1.00 20.00 H new ATOM 0 HA GLU A 56 18.429 23.930 20.853 1.00 20.00 H new ATOM 0 HB2 GLU A 56 16.054 23.767 21.558 1.00 20.00 H new ATOM 0 HB3 GLU A 56 15.548 24.226 19.944 1.00 20.00 H new ATOM 0 HG2 GLU A 56 16.658 22.226 18.989 1.00 20.00 H new ATOM 0 HG3 GLU A 56 17.278 21.785 20.568 1.00 20.00 H new ATOM 288 N LEU A 57 19.325 24.083 18.575 1.00 20.00 N ATOM 289 CA LEU A 57 19.935 23.932 17.256 1.00 20.00 C ATOM 290 C LEU A 57 19.345 22.716 16.509 1.00 20.00 C ATOM 291 O LEU A 57 18.334 22.151 16.935 1.00 20.00 O ATOM 292 CB LEU A 57 21.467 23.855 17.448 1.00 20.00 C ATOM 293 CG LEU A 57 22.194 25.203 17.682 1.00 20.00 C ATOM 294 CD1 LEU A 57 22.042 26.150 16.477 1.00 20.00 C ATOM 295 CD2 LEU A 57 21.791 25.931 18.972 1.00 20.00 C ATOM 0 H LEU A 57 19.957 23.802 19.324 1.00 20.00 H new ATOM 0 HA LEU A 57 19.711 24.789 16.621 1.00 20.00 H new ATOM 0 HB2 LEU A 57 21.674 23.202 18.296 1.00 20.00 H new ATOM 0 HB3 LEU A 57 21.900 23.380 16.567 1.00 20.00 H new ATOM 0 HG LEU A 57 23.242 24.927 17.799 1.00 20.00 H new ATOM 0 HD11 LEU A 57 22.566 27.084 16.680 1.00 20.00 H new ATOM 0 HD12 LEU A 57 22.467 25.681 15.590 1.00 20.00 H new ATOM 0 HD13 LEU A 57 20.985 26.356 16.307 1.00 20.00 H new ATOM 0 HD21 LEU A 57 22.349 26.864 19.053 1.00 20.00 H new ATOM 0 HD22 LEU A 57 20.723 26.148 18.949 1.00 20.00 H new ATOM 0 HD23 LEU A 57 22.014 25.299 19.831 1.00 20.00 H new ATOM 307 N GLN A 58 19.946 22.343 15.366 1.00 20.00 N ATOM 308 CA GLN A 58 19.444 21.286 14.479 1.00 20.00 C ATOM 309 C GLN A 58 20.450 20.167 14.199 1.00 20.00 C ATOM 310 O GLN A 58 20.047 19.026 13.970 1.00 20.00 O ATOM 311 CB GLN A 58 18.924 21.916 13.175 1.00 20.00 C ATOM 312 CG GLN A 58 20.007 22.587 12.319 1.00 20.00 C ATOM 313 CD GLN A 58 19.429 23.229 11.059 1.00 20.00 C ATOM 314 OE1 GLN A 58 18.994 24.378 11.088 1.00 20.00 O ATOM 315 NE2 GLN A 58 19.418 22.496 9.945 1.00 20.00 N ATOM 0 H GLN A 58 20.807 22.775 15.030 1.00 20.00 H new ATOM 0 HA GLN A 58 18.627 20.794 15.006 1.00 20.00 H new ATOM 0 HB2 GLN A 58 18.436 21.143 12.581 1.00 20.00 H new ATOM 0 HB3 GLN A 58 18.163 22.656 13.422 1.00 20.00 H new ATOM 0 HG2 GLN A 58 20.517 23.347 12.911 1.00 20.00 H new ATOM 0 HG3 GLN A 58 20.756 21.847 12.037 1.00 20.00 H new ATOM 0 HE21 GLN A 58 19.787 21.545 9.956 1.00 20.00 H new ATOM 0 HE22 GLN A 58 19.040 22.886 9.082 1.00 20.00 H new ATOM 324 N ALA A 59 21.745 20.492 14.260 1.00 20.00 N ATOM 325 CA ALA A 59 22.857 19.554 14.101 1.00 20.00 C ATOM 326 C ALA A 59 23.739 19.511 15.352 1.00 20.00 C ATOM 327 O ALA A 59 24.371 18.488 15.620 1.00 20.00 O ATOM 328 CB ALA A 59 23.675 19.946 12.863 1.00 20.00 C ATOM 0 H ALA A 59 22.057 21.449 14.427 1.00 20.00 H new ATOM 0 HA ALA A 59 22.454 18.551 13.964 1.00 20.00 H new ATOM 0 HB1 ALA A 59 24.505 19.250 12.740 1.00 20.00 H new ATOM 0 HB2 ALA A 59 23.038 19.910 11.980 1.00 20.00 H new ATOM 0 HB3 ALA A 59 24.064 20.956 12.989 1.00 20.00 H new ATOM 334 N GLU A 60 23.746 20.603 16.129 1.00 20.00 N ATOM 335 CA GLU A 60 24.473 20.725 17.385 1.00 20.00 C ATOM 336 C GLU A 60 23.621 20.260 18.576 1.00 20.00 C ATOM 337 O GLU A 60 24.172 19.802 19.577 1.00 20.00 O ATOM 338 CB GLU A 60 24.905 22.190 17.533 1.00 20.00 C ATOM 339 CG GLU A 60 25.949 22.429 18.627 1.00 20.00 C ATOM 340 CD GLU A 60 27.253 21.676 18.364 1.00 20.00 C ATOM 341 OE1 GLU A 60 27.974 22.088 17.427 1.00 20.00 O ATOM 342 OE2 GLU A 60 27.510 20.693 19.093 1.00 20.00 O ATOM 0 H GLU A 60 23.228 21.448 15.887 1.00 20.00 H new ATOM 0 HA GLU A 60 25.351 20.079 17.375 1.00 20.00 H new ATOM 0 HB2 GLU A 60 25.307 22.537 16.581 1.00 20.00 H new ATOM 0 HB3 GLU A 60 24.025 22.797 17.747 1.00 20.00 H new ATOM 0 HG2 GLU A 60 26.157 23.496 18.699 1.00 20.00 H new ATOM 0 HG3 GLU A 60 25.541 22.118 19.589 1.00 20.00 H new ATOM 349 N SER A 61 22.283 20.306 18.456 1.00 20.00 N ATOM 350 CA SER A 61 21.372 19.660 19.398 1.00 20.00 C ATOM 351 C SER A 61 21.490 18.131 19.324 1.00 20.00 C ATOM 352 O SER A 61 21.426 17.469 20.360 1.00 20.00 O ATOM 353 CB SER A 61 19.930 20.107 19.118 1.00 20.00 C ATOM 354 OG SER A 61 19.526 19.726 17.820 1.00 20.00 O ATOM 0 H SER A 61 21.808 20.796 17.698 1.00 20.00 H new ATOM 0 HA SER A 61 21.648 19.963 20.408 1.00 20.00 H new ATOM 0 HB2 SER A 61 19.259 19.667 19.856 1.00 20.00 H new ATOM 0 HB3 SER A 61 19.854 21.189 19.224 1.00 20.00 H new ATOM 0 HG SER A 61 18.975 20.435 17.428 1.00 20.00 H new ATOM 360 N ALA A 62 21.680 17.582 18.112 1.00 20.00 N ATOM 361 CA ALA A 62 21.859 16.156 17.863 1.00 20.00 C ATOM 362 C ALA A 62 23.204 15.622 18.378 1.00 20.00 C ATOM 363 O ALA A 62 23.308 14.419 18.615 1.00 20.00 O ATOM 364 CB ALA A 62 21.715 15.898 16.360 1.00 20.00 C ATOM 0 H ALA A 62 21.713 18.141 17.259 1.00 20.00 H new ATOM 0 HA ALA A 62 21.090 15.618 18.417 1.00 20.00 H new ATOM 0 HB1 ALA A 62 21.847 14.835 16.159 1.00 20.00 H new ATOM 0 HB2 ALA A 62 20.724 16.210 16.031 1.00 20.00 H new ATOM 0 HB3 ALA A 62 22.472 16.466 15.819 1.00 20.00 H new ATOM 370 N SER A 63 24.200 16.498 18.600 1.00 20.00 N ATOM 371 CA SER A 63 25.484 16.147 19.205 1.00 20.00 C ATOM 372 C SER A 63 25.311 15.653 20.652 1.00 20.00 C ATOM 373 O SER A 63 26.012 14.735 21.077 1.00 20.00 O ATOM 374 CB SER A 63 26.414 17.366 19.151 1.00 20.00 C ATOM 375 OG SER A 63 27.741 16.997 19.456 1.00 20.00 O ATOM 0 H SER A 63 24.127 17.486 18.357 1.00 20.00 H new ATOM 0 HA SER A 63 25.926 15.326 18.640 1.00 20.00 H new ATOM 0 HB2 SER A 63 26.375 17.815 18.158 1.00 20.00 H new ATOM 0 HB3 SER A 63 26.071 18.123 19.857 1.00 20.00 H new ATOM 0 HG SER A 63 28.318 17.788 19.415 1.00 20.00 H new ATOM 381 N CYS A 64 24.342 16.218 21.386 1.00 20.00 N ATOM 382 CA CYS A 64 23.952 15.808 22.736 1.00 20.00 C ATOM 383 C CYS A 64 23.101 14.530 22.784 1.00 20.00 C ATOM 384 O CYS A 64 22.915 13.969 23.864 1.00 20.00 O ATOM 385 CB CYS A 64 23.174 16.962 23.369 1.00 20.00 C ATOM 386 SG CYS A 64 24.201 18.382 23.797 1.00 20.00 S ATOM 0 H CYS A 64 23.790 17.002 21.040 1.00 20.00 H new ATOM 0 HA CYS A 64 24.866 15.575 23.283 1.00 20.00 H new ATOM 0 HB2 CYS A 64 22.394 17.284 22.679 1.00 20.00 H new ATOM 0 HB3 CYS A 64 22.675 16.602 24.269 1.00 20.00 H new ATOM 391 N GLY A 65 22.599 14.069 21.632 1.00 20.00 N ATOM 392 CA GLY A 65 21.739 12.900 21.492 1.00 20.00 C ATOM 393 C GLY A 65 20.253 13.251 21.624 1.00 20.00 C ATOM 394 O GLY A 65 19.888 14.389 21.925 1.00 20.00 O ATOM 0 H GLY A 65 22.792 14.523 20.739 1.00 20.00 H new ATOM 0 HA2 GLY A 65 21.916 12.436 20.522 1.00 20.00 H new ATOM 0 HA3 GLY A 65 22.005 12.163 22.250 1.00 20.00 H new ATOM 398 N LYS A 66 19.395 12.253 21.373 1.00 20.00 N ATOM 399 CA LYS A 66 17.941 12.383 21.389 1.00 20.00 C ATOM 400 C LYS A 66 17.452 12.410 22.844 1.00 20.00 C ATOM 401 O LYS A 66 17.382 11.371 23.503 1.00 20.00 O ATOM 402 CB LYS A 66 17.280 11.241 20.594 1.00 20.00 C ATOM 403 CG LYS A 66 17.196 11.462 19.070 1.00 20.00 C ATOM 404 CD LYS A 66 18.423 11.049 18.236 1.00 20.00 C ATOM 405 CE LYS A 66 19.529 12.103 18.163 1.00 20.00 C ATOM 406 NZ LYS A 66 20.559 11.719 17.183 1.00 20.00 N ATOM 0 H LYS A 66 19.707 11.309 21.147 1.00 20.00 H new ATOM 0 HA LYS A 66 17.656 13.317 20.905 1.00 20.00 H new ATOM 0 HB2 LYS A 66 17.835 10.322 20.781 1.00 20.00 H new ATOM 0 HB3 LYS A 66 16.272 11.089 20.979 1.00 20.00 H new ATOM 0 HG2 LYS A 66 16.331 10.914 18.695 1.00 20.00 H new ATOM 0 HG3 LYS A 66 17.005 12.520 18.891 1.00 20.00 H new ATOM 0 HD2 LYS A 66 18.839 10.133 18.656 1.00 20.00 H new ATOM 0 HD3 LYS A 66 18.095 10.815 17.223 1.00 20.00 H new ATOM 0 HE2 LYS A 66 19.101 13.067 17.887 1.00 20.00 H new ATOM 0 HE3 LYS A 66 19.985 12.226 19.146 1.00 20.00 H new ATOM 0 HZ1 LYS A 66 21.298 12.450 17.152 1.00 20.00 H new ATOM 0 HZ2 LYS A 66 20.982 10.811 17.462 1.00 20.00 H new ATOM 0 HZ3 LYS A 66 20.125 11.625 16.242 1.00 20.00 H new ATOM 420 N GLY A 67 17.125 13.614 23.332 1.00 20.00 N ATOM 421 CA GLY A 67 16.659 13.879 24.692 1.00 20.00 C ATOM 422 C GLY A 67 17.234 15.166 25.297 1.00 20.00 C ATOM 423 O GLY A 67 16.775 15.582 26.360 1.00 20.00 O ATOM 0 H GLY A 67 17.181 14.460 22.765 1.00 20.00 H new ATOM 0 HA2 GLY A 67 15.571 13.943 24.688 1.00 20.00 H new ATOM 0 HA3 GLY A 67 16.926 13.036 25.330 1.00 20.00 H new ATOM 427 N GLN A 68 18.220 15.792 24.634 1.00 20.00 N ATOM 428 CA GLN A 68 18.898 17.017 25.058 1.00 20.00 C ATOM 429 C GLN A 68 19.188 17.914 23.843 1.00 20.00 C ATOM 430 O GLN A 68 19.023 17.508 22.691 1.00 20.00 O ATOM 431 CB GLN A 68 20.216 16.665 25.777 1.00 20.00 C ATOM 432 CG GLN A 68 20.012 15.931 27.102 1.00 20.00 C ATOM 433 CD GLN A 68 21.331 15.662 27.808 1.00 20.00 C ATOM 434 OE1 GLN A 68 21.572 16.137 28.913 1.00 20.00 O ATOM 435 NE2 GLN A 68 22.204 14.868 27.193 1.00 20.00 N ATOM 0 H GLN A 68 18.579 15.437 23.748 1.00 20.00 H new ATOM 0 HA GLN A 68 18.248 17.558 25.746 1.00 20.00 H new ATOM 0 HB2 GLN A 68 20.826 16.046 25.118 1.00 20.00 H new ATOM 0 HB3 GLN A 68 20.776 17.582 25.961 1.00 20.00 H new ATOM 0 HG2 GLN A 68 19.367 16.524 27.750 1.00 20.00 H new ATOM 0 HG3 GLN A 68 19.499 14.987 26.919 1.00 20.00 H new ATOM 0 HE21 GLN A 68 21.984 14.483 26.274 1.00 20.00 H new ATOM 0 HE22 GLN A 68 23.093 14.644 27.640 1.00 20.00 H new ATOM 444 N LYS A 69 19.642 19.146 24.113 1.00 20.00 N ATOM 445 CA LYS A 69 20.029 20.141 23.112 1.00 20.00 C ATOM 446 C LYS A 69 21.180 21.023 23.617 1.00 20.00 C ATOM 447 O LYS A 69 21.524 20.983 24.798 1.00 20.00 O ATOM 448 CB LYS A 69 18.803 20.967 22.680 1.00 20.00 C ATOM 449 CG LYS A 69 17.888 21.518 23.784 1.00 20.00 C ATOM 450 CD LYS A 69 18.523 22.523 24.747 1.00 20.00 C ATOM 451 CE LYS A 69 17.451 23.116 25.667 1.00 20.00 C ATOM 452 NZ LYS A 69 16.658 24.171 25.016 1.00 20.00 N ATOM 0 H LYS A 69 19.752 19.485 25.068 1.00 20.00 H new ATOM 0 HA LYS A 69 20.404 19.622 22.230 1.00 20.00 H new ATOM 0 HB2 LYS A 69 19.158 21.810 22.087 1.00 20.00 H new ATOM 0 HB3 LYS A 69 18.196 20.347 22.020 1.00 20.00 H new ATOM 0 HG2 LYS A 69 17.028 21.992 23.311 1.00 20.00 H new ATOM 0 HG3 LYS A 69 17.509 20.678 24.366 1.00 20.00 H new ATOM 0 HD2 LYS A 69 19.294 22.032 25.342 1.00 20.00 H new ATOM 0 HD3 LYS A 69 19.012 23.319 24.185 1.00 20.00 H new ATOM 0 HE2 LYS A 69 16.784 22.320 26.000 1.00 20.00 H new ATOM 0 HE3 LYS A 69 17.929 23.525 26.557 1.00 20.00 H new ATOM 0 HZ1 LYS A 69 16.368 24.875 25.725 1.00 20.00 H new ATOM 0 HZ2 LYS A 69 17.232 24.634 24.283 1.00 20.00 H new ATOM 0 HZ3 LYS A 69 15.813 23.751 24.580 1.00 20.00 H new ATOM 466 N CYS A 70 21.758 21.845 22.727 1.00 20.00 N ATOM 467 CA CYS A 70 22.751 22.848 23.111 1.00 20.00 C ATOM 468 C CYS A 70 22.059 24.181 23.412 1.00 20.00 C ATOM 469 O CYS A 70 21.470 24.793 22.520 1.00 20.00 O ATOM 470 CB CYS A 70 23.846 23.040 22.053 1.00 20.00 C ATOM 471 SG CYS A 70 25.188 24.050 22.758 1.00 20.00 S ATOM 0 H CYS A 70 21.549 21.830 21.729 1.00 20.00 H new ATOM 0 HA CYS A 70 23.247 22.480 24.009 1.00 20.00 H new ATOM 0 HB2 CYS A 70 24.233 22.073 21.732 1.00 20.00 H new ATOM 0 HB3 CYS A 70 23.434 23.527 21.169 1.00 20.00 H new ATOM 0 HG CYS A 70 24.687 24.926 23.577 1.00 20.00 H new ATOM 476 N CYS A 71 22.157 24.632 24.669 1.00 20.00 N ATOM 477 CA CYS A 71 21.779 25.976 25.094 1.00 20.00 C ATOM 478 C CYS A 71 22.947 26.946 24.863 1.00 20.00 C ATOM 479 O CYS A 71 24.105 26.596 25.099 1.00 20.00 O ATOM 480 CB CYS A 71 21.385 25.909 26.576 1.00 20.00 C ATOM 481 SG CYS A 71 21.006 27.482 27.397 1.00 20.00 S ATOM 0 H CYS A 71 22.510 24.055 25.433 1.00 20.00 H new ATOM 0 HA CYS A 71 20.934 26.345 24.513 1.00 20.00 H new ATOM 0 HB2 CYS A 71 20.513 25.261 26.666 1.00 20.00 H new ATOM 0 HB3 CYS A 71 22.197 25.429 27.122 1.00 20.00 H new