USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 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 Set 1.1: A 15 CYS SG : rot 179:sc= -0.504 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= -0.216 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.349 X(o=-1.9,f=-2.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.812 K(o=-1.9,f=-2.7) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= -0.0193 (180deg=-0.277) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -123:sc= 0.811 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -2.2 K(o=-2.2,f=-0.28) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -76:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.290 -5.974 -2.169 1.00 0.00 N ATOM 120 CA LYS A 11 10.881 -6.255 -1.921 1.00 0.00 C ATOM 121 C LYS A 11 10.104 -6.337 -3.231 1.00 0.00 C ATOM 122 O LYS A 11 10.231 -5.485 -4.111 1.00 0.00 O ATOM 123 CB LYS A 11 10.274 -5.174 -1.024 1.00 0.00 C ATOM 124 CG LYS A 11 10.325 -5.513 0.456 1.00 0.00 C ATOM 125 CD LYS A 11 11.703 -5.253 1.041 1.00 0.00 C ATOM 126 CE LYS A 11 12.604 -6.472 0.908 1.00 0.00 C ATOM 127 NZ LYS A 11 12.198 -7.565 1.834 1.00 0.00 N ATOM 0 HA LYS A 11 10.812 -7.219 -1.416 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.802 -4.236 -1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.236 -5.012 -1.316 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.584 -4.920 0.992 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.060 -6.560 0.600 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.161 -4.404 0.533 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.608 -4.982 2.093 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.573 -6.836 -0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.635 -6.186 1.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.984 -8.238 1.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.956 -7.162 2.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.370 -8.060 1.445 1.00 0.00 H new ATOM 141 N PRO A 12 9.279 -7.386 -3.366 1.00 0.00 N ATOM 142 CA PRO A 12 8.464 -7.604 -4.565 1.00 0.00 C ATOM 143 C PRO A 12 7.342 -6.579 -4.697 1.00 0.00 C ATOM 144 O PRO A 12 7.033 -6.121 -5.797 1.00 0.00 O ATOM 145 CB PRO A 12 7.887 -9.005 -4.353 1.00 0.00 C ATOM 146 CG PRO A 12 7.883 -9.193 -2.875 1.00 0.00 C ATOM 147 CD PRO A 12 9.078 -8.441 -2.359 1.00 0.00 C ATOM 0 HA PRO A 12 9.049 -7.504 -5.479 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.881 -9.085 -4.765 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.495 -9.763 -4.847 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.962 -8.811 -2.435 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.945 -10.250 -2.616 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.893 -8.022 -1.370 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.952 -9.086 -2.273 1.00 0.00 H new ATOM 155 N TYR A 13 6.737 -6.225 -3.569 1.00 0.00 N ATOM 156 CA TYR A 13 5.647 -5.256 -3.559 1.00 0.00 C ATOM 157 C TYR A 13 6.185 -3.832 -3.453 1.00 0.00 C ATOM 158 O TYR A 13 7.013 -3.533 -2.594 1.00 0.00 O ATOM 159 CB TYR A 13 4.694 -5.540 -2.397 1.00 0.00 C ATOM 160 CG TYR A 13 4.075 -6.919 -2.445 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.938 -7.165 -3.205 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.628 -7.976 -1.733 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.368 -8.422 -3.251 1.00 0.00 C ATOM 164 CE2 TYR A 13 4.066 -9.237 -1.774 1.00 0.00 C ATOM 165 CZ TYR A 13 2.936 -9.455 -2.535 1.00 0.00 C ATOM 166 OH TYR A 13 2.372 -10.710 -2.580 1.00 0.00 O ATOM 0 H TYR A 13 6.982 -6.594 -2.650 1.00 0.00 H new ATOM 0 HA TYR A 13 5.102 -5.351 -4.498 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.236 -5.426 -1.458 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.899 -4.794 -2.399 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.492 -6.359 -3.769 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.513 -7.809 -1.137 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.482 -8.595 -3.844 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.508 -10.047 -1.214 1.00 0.00 H new ATOM 0 HH TYR A 13 2.894 -11.323 -2.022 1.00 0.00 H new ATOM 176 N GLU A 14 5.706 -2.959 -4.334 1.00 0.00 N ATOM 177 CA GLU A 14 6.139 -1.566 -4.340 1.00 0.00 C ATOM 178 C GLU A 14 4.950 -0.628 -4.525 1.00 0.00 C ATOM 179 O GLU A 14 4.016 -0.930 -5.268 1.00 0.00 O ATOM 180 CB GLU A 14 7.164 -1.332 -5.452 1.00 0.00 C ATOM 181 CG GLU A 14 8.605 -1.472 -4.989 1.00 0.00 C ATOM 182 CD GLU A 14 9.522 -1.984 -6.084 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.026 -2.675 -6.998 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.735 -1.693 -6.025 1.00 0.00 O ATOM 0 H GLU A 14 5.019 -3.191 -5.052 1.00 0.00 H new ATOM 0 HA GLU A 14 6.603 -1.352 -3.377 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.980 -2.041 -6.260 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.019 -0.334 -5.865 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.966 -0.505 -4.640 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.645 -2.153 -4.139 1.00 0.00 H new ATOM 191 N CYS A 15 4.991 0.512 -3.842 1.00 0.00 N ATOM 192 CA CYS A 15 3.918 1.495 -3.929 1.00 0.00 C ATOM 193 C CYS A 15 3.981 2.254 -5.251 1.00 0.00 C ATOM 194 O CYS A 15 5.000 2.859 -5.584 1.00 0.00 O ATOM 195 CB CYS A 15 4.003 2.478 -2.759 1.00 0.00 C ATOM 196 SG CYS A 15 2.631 3.674 -2.692 1.00 0.00 S ATOM 0 H CYS A 15 5.756 0.777 -3.222 1.00 0.00 H new ATOM 0 HA CYS A 15 2.967 0.964 -3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.026 1.915 -1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.944 3.024 -2.825 1.00 0.00 H new ATOM 0 HG CYS A 15 2.782 4.450 -1.660 1.00 0.00 H new ATOM 201 N SER A 16 2.884 2.217 -6.001 1.00 0.00 N ATOM 202 CA SER A 16 2.815 2.898 -7.288 1.00 0.00 C ATOM 203 C SER A 16 2.545 4.388 -7.101 1.00 0.00 C ATOM 204 O SER A 16 2.238 5.099 -8.058 1.00 0.00 O ATOM 205 CB SER A 16 1.724 2.276 -8.161 1.00 0.00 C ATOM 206 OG SER A 16 2.122 1.006 -8.648 1.00 0.00 O ATOM 0 H SER A 16 2.031 1.723 -5.739 1.00 0.00 H new ATOM 0 HA SER A 16 3.778 2.781 -7.785 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.805 2.176 -7.583 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.503 2.937 -8.999 1.00 0.00 H new ATOM 0 HG SER A 16 1.407 0.629 -9.202 1.00 0.00 H new ATOM 212 N GLU A 17 2.662 4.853 -5.861 1.00 0.00 N ATOM 213 CA GLU A 17 2.429 6.258 -5.548 1.00 0.00 C ATOM 214 C GLU A 17 3.744 6.977 -5.262 1.00 0.00 C ATOM 215 O GLU A 17 3.965 8.098 -5.722 1.00 0.00 O ATOM 216 CB GLU A 17 1.493 6.387 -4.344 1.00 0.00 C ATOM 217 CG GLU A 17 0.271 5.487 -4.425 1.00 0.00 C ATOM 218 CD GLU A 17 -0.873 6.124 -5.190 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.856 6.069 -6.437 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.785 6.679 -4.541 1.00 0.00 O ATOM 0 H GLU A 17 2.916 4.278 -5.058 1.00 0.00 H new ATOM 0 HA GLU A 17 1.961 6.724 -6.415 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.048 6.151 -3.436 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.166 7.423 -4.258 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.547 4.549 -4.906 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.063 5.242 -3.417 1.00 0.00 H new ATOM 227 N CYS A 18 4.615 6.324 -4.499 1.00 0.00 N ATOM 228 CA CYS A 18 5.908 6.900 -4.150 1.00 0.00 C ATOM 229 C CYS A 18 7.046 5.976 -4.574 1.00 0.00 C ATOM 230 O CYS A 18 8.082 6.432 -5.058 1.00 0.00 O ATOM 231 CB CYS A 18 5.983 7.162 -2.644 1.00 0.00 C ATOM 232 SG CYS A 18 5.748 5.675 -1.618 1.00 0.00 S ATOM 0 H CYS A 18 4.448 5.396 -4.111 1.00 0.00 H new ATOM 0 HA CYS A 18 6.013 7.845 -4.682 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.952 7.602 -2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.226 7.899 -2.376 1.00 0.00 H new ATOM 0 HG CYS A 18 4.688 5.037 -2.016 1.00 0.00 H new ATOM 237 N GLY A 19 6.846 4.675 -4.390 1.00 0.00 N ATOM 238 CA GLY A 19 7.863 3.708 -4.758 1.00 0.00 C ATOM 239 C GLY A 19 8.301 2.852 -3.587 1.00 0.00 C ATOM 240 O GLY A 19 9.270 2.098 -3.686 1.00 0.00 O ATOM 0 H GLY A 19 5.997 4.273 -3.992 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.479 3.065 -5.550 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.728 4.232 -5.164 1.00 0.00 H new ATOM 244 N LYS A 20 7.587 2.967 -2.472 1.00 0.00 N ATOM 245 CA LYS A 20 7.906 2.198 -1.275 1.00 0.00 C ATOM 246 C LYS A 20 8.047 0.715 -1.603 1.00 0.00 C ATOM 247 O LYS A 20 7.879 0.305 -2.751 1.00 0.00 O ATOM 248 CB LYS A 20 6.822 2.396 -0.213 1.00 0.00 C ATOM 249 CG LYS A 20 7.278 2.045 1.193 1.00 0.00 C ATOM 250 CD LYS A 20 6.557 2.882 2.237 1.00 0.00 C ATOM 251 CE LYS A 20 7.048 2.564 3.641 1.00 0.00 C ATOM 252 NZ LYS A 20 6.502 1.271 4.140 1.00 0.00 N ATOM 0 H LYS A 20 6.783 3.586 -2.373 1.00 0.00 H new ATOM 0 HA LYS A 20 8.858 2.558 -0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.493 3.435 -0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.958 1.784 -0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.095 0.987 1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.353 2.202 1.278 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.712 3.940 2.027 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.484 2.698 2.175 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.137 2.524 3.644 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.757 3.367 4.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.991 1.431 5.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.850 0.874 3.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.283 0.604 4.303 1.00 0.00 H new ATOM 266 N ALA A 21 8.355 -0.085 -0.587 1.00 0.00 N ATOM 267 CA ALA A 21 8.514 -1.522 -0.767 1.00 0.00 C ATOM 268 C ALA A 21 7.920 -2.292 0.408 1.00 0.00 C ATOM 269 O ALA A 21 7.730 -1.740 1.492 1.00 0.00 O ATOM 270 CB ALA A 21 9.984 -1.872 -0.940 1.00 0.00 C ATOM 0 H ALA A 21 8.499 0.239 0.369 1.00 0.00 H new ATOM 0 HA ALA A 21 7.974 -1.812 -1.668 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.088 -2.949 -1.074 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.380 -1.358 -1.816 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.539 -1.561 -0.055 1.00 0.00 H new ATOM 276 N PHE A 22 7.627 -3.569 0.185 1.00 0.00 N ATOM 277 CA PHE A 22 7.052 -4.414 1.225 1.00 0.00 C ATOM 278 C PHE A 22 7.365 -5.885 0.966 1.00 0.00 C ATOM 279 O PHE A 22 7.867 -6.245 -0.100 1.00 0.00 O ATOM 280 CB PHE A 22 5.538 -4.209 1.300 1.00 0.00 C ATOM 281 CG PHE A 22 5.137 -2.778 1.518 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.178 -1.866 0.476 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.719 -2.345 2.766 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.809 -0.549 0.673 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.349 -1.029 2.970 1.00 0.00 C ATOM 286 CZ PHE A 22 4.395 -0.129 1.922 1.00 0.00 C ATOM 0 H PHE A 22 7.778 -4.041 -0.706 1.00 0.00 H new ATOM 0 HA PHE A 22 7.498 -4.128 2.178 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.085 -4.568 0.376 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.137 -4.818 2.110 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.502 -2.188 -0.502 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.682 -3.044 3.589 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.844 0.151 -0.149 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.024 -0.704 3.947 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.108 0.900 2.079 1.00 0.00 H new ATOM 296 N ILE A 23 7.067 -6.729 1.947 1.00 0.00 N ATOM 297 CA ILE A 23 7.316 -8.160 1.825 1.00 0.00 C ATOM 298 C ILE A 23 6.060 -8.900 1.379 1.00 0.00 C ATOM 299 O ILE A 23 6.135 -9.883 0.641 1.00 0.00 O ATOM 300 CB ILE A 23 7.807 -8.761 3.155 1.00 0.00 C ATOM 301 CG1 ILE A 23 9.022 -7.987 3.672 1.00 0.00 C ATOM 302 CG2 ILE A 23 8.147 -10.233 2.977 1.00 0.00 C ATOM 303 CD1 ILE A 23 8.662 -6.850 4.603 1.00 0.00 C ATOM 0 H ILE A 23 6.653 -6.447 2.835 1.00 0.00 H new ATOM 0 HA ILE A 23 8.094 -8.282 1.071 1.00 0.00 H new ATOM 0 HB ILE A 23 7.007 -8.679 3.891 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.687 -8.676 4.193 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.577 -7.589 2.823 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.493 -10.644 3.926 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.260 -10.774 2.649 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.933 -10.337 2.229 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.571 -6.346 4.930 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.022 -6.140 4.080 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.133 -7.244 5.471 1.00 0.00 H new ATOM 315 N ARG A 24 4.905 -8.421 1.830 1.00 0.00 N ATOM 316 CA ARG A 24 3.632 -9.037 1.477 1.00 0.00 C ATOM 317 C ARG A 24 2.637 -7.988 0.988 1.00 0.00 C ATOM 318 O ARG A 24 2.606 -6.867 1.493 1.00 0.00 O ATOM 319 CB ARG A 24 3.052 -9.785 2.679 1.00 0.00 C ATOM 320 CG ARG A 24 3.998 -10.818 3.268 1.00 0.00 C ATOM 321 CD ARG A 24 3.238 -11.977 3.894 1.00 0.00 C ATOM 322 NE ARG A 24 2.753 -12.920 2.890 1.00 0.00 N ATOM 323 CZ ARG A 24 3.491 -13.904 2.389 1.00 0.00 C ATOM 324 NH1 ARG A 24 4.742 -14.073 2.797 1.00 0.00 N ATOM 325 NH2 ARG A 24 2.979 -14.721 1.478 1.00 0.00 N ATOM 0 H ARG A 24 4.825 -7.608 2.441 1.00 0.00 H new ATOM 0 HA ARG A 24 3.812 -9.746 0.669 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.788 -9.064 3.452 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.129 -10.280 2.377 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.659 -11.194 2.487 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.630 -10.347 4.021 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.887 -12.498 4.597 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.394 -11.590 4.466 1.00 0.00 H new ATOM 0 HE ARG A 24 1.795 -12.817 2.555 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.139 -13.446 3.497 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.307 -14.830 2.411 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.018 -14.594 1.162 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.547 -15.476 1.094 1.00 0.00 H new ATOM 339 N ASN A 25 1.827 -8.361 0.003 1.00 0.00 N ATOM 340 CA ASN A 25 0.833 -7.452 -0.554 1.00 0.00 C ATOM 341 C ASN A 25 0.082 -6.721 0.554 1.00 0.00 C ATOM 342 O ASN A 25 0.082 -5.491 0.611 1.00 0.00 O ATOM 343 CB ASN A 25 -0.156 -8.222 -1.433 1.00 0.00 C ATOM 344 CG ASN A 25 -0.713 -7.371 -2.558 1.00 0.00 C ATOM 345 OD1 ASN A 25 -0.830 -7.825 -3.696 1.00 0.00 O ATOM 346 ND2 ASN A 25 -1.061 -6.128 -2.243 1.00 0.00 N ATOM 0 H ASN A 25 1.840 -9.286 -0.426 1.00 0.00 H new ATOM 0 HA ASN A 25 1.354 -6.714 -1.164 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.341 -9.096 -1.854 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.977 -8.588 -0.817 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.443 -5.509 -2.958 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.947 -5.793 -1.286 1.00 0.00 H new ATOM 353 N SER A 26 -0.556 -7.486 1.434 1.00 0.00 N ATOM 354 CA SER A 26 -1.313 -6.912 2.540 1.00 0.00 C ATOM 355 C SER A 26 -0.549 -5.757 3.179 1.00 0.00 C ATOM 356 O SER A 26 -1.142 -4.764 3.600 1.00 0.00 O ATOM 357 CB SER A 26 -1.615 -7.982 3.590 1.00 0.00 C ATOM 358 OG SER A 26 -0.424 -8.605 4.040 1.00 0.00 O ATOM 0 H SER A 26 -0.564 -8.505 1.402 1.00 0.00 H new ATOM 0 HA SER A 26 -2.253 -6.528 2.144 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.135 -7.530 4.435 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.284 -8.732 3.168 1.00 0.00 H new ATOM 0 HG SER A 26 -0.644 -9.284 4.712 1.00 0.00 H new ATOM 364 N GLN A 27 0.771 -5.896 3.249 1.00 0.00 N ATOM 365 CA GLN A 27 1.617 -4.865 3.838 1.00 0.00 C ATOM 366 C GLN A 27 1.607 -3.600 2.986 1.00 0.00 C ATOM 367 O GLN A 27 1.579 -2.485 3.510 1.00 0.00 O ATOM 368 CB GLN A 27 3.050 -5.378 3.993 1.00 0.00 C ATOM 369 CG GLN A 27 3.148 -6.687 4.760 1.00 0.00 C ATOM 370 CD GLN A 27 3.305 -6.478 6.253 1.00 0.00 C ATOM 371 OE1 GLN A 27 2.615 -5.652 6.852 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.217 -7.226 6.863 1.00 0.00 N ATOM 0 H GLN A 27 1.277 -6.712 2.905 1.00 0.00 H new ATOM 0 HA GLN A 27 1.217 -4.621 4.822 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.488 -5.512 3.004 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.645 -4.621 4.505 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.254 -7.282 4.572 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.996 -7.260 4.386 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.766 -7.898 6.328 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.368 -7.128 7.867 1.00 0.00 H new ATOM 381 N LEU A 28 1.631 -3.779 1.670 1.00 0.00 N ATOM 382 CA LEU A 28 1.625 -2.651 0.744 1.00 0.00 C ATOM 383 C LEU A 28 0.282 -1.929 0.775 1.00 0.00 C ATOM 384 O LEU A 28 0.223 -0.717 0.982 1.00 0.00 O ATOM 385 CB LEU A 28 1.927 -3.131 -0.677 1.00 0.00 C ATOM 386 CG LEU A 28 1.577 -2.157 -1.803 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.321 -0.843 -1.622 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.897 -2.771 -3.158 1.00 0.00 C ATOM 0 H LEU A 28 1.655 -4.694 1.220 1.00 0.00 H new ATOM 0 HA LEU A 28 2.400 -1.951 1.057 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.990 -3.364 -0.742 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.386 -4.062 -0.847 1.00 0.00 H new ATOM 0 HG LEU A 28 0.507 -1.954 -1.762 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.060 -0.162 -2.432 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.042 -0.395 -0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.395 -1.028 -1.636 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.642 -2.064 -3.947 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.961 -3.004 -3.210 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.318 -3.685 -3.289 1.00 0.00 H new ATOM 400 N ILE A 29 -0.794 -2.682 0.569 1.00 0.00 N ATOM 401 CA ILE A 29 -2.136 -2.113 0.576 1.00 0.00 C ATOM 402 C ILE A 29 -2.329 -1.174 1.762 1.00 0.00 C ATOM 403 O ILE A 29 -2.747 -0.028 1.598 1.00 0.00 O ATOM 404 CB ILE A 29 -3.213 -3.213 0.626 1.00 0.00 C ATOM 405 CG1 ILE A 29 -3.079 -4.144 -0.581 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.601 -2.594 0.673 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.801 -5.462 -0.411 1.00 0.00 C ATOM 0 H ILE A 29 -0.762 -3.687 0.395 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.245 -1.550 -0.351 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.068 -3.801 1.532 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.467 -3.638 -1.465 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.022 -4.339 -0.764 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.351 -3.384 0.708 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.691 -1.969 1.561 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.758 -1.984 -0.217 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.663 -6.071 -1.305 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.397 -5.989 0.453 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.864 -5.277 -0.259 1.00 0.00 H new ATOM 419 N VAL A 30 -2.019 -1.667 2.957 1.00 0.00 N ATOM 420 CA VAL A 30 -2.155 -0.872 4.171 1.00 0.00 C ATOM 421 C VAL A 30 -1.522 0.504 4.000 1.00 0.00 C ATOM 422 O VAL A 30 -2.039 1.504 4.499 1.00 0.00 O ATOM 423 CB VAL A 30 -1.509 -1.576 5.379 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.566 -0.684 6.610 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.190 -2.910 5.644 1.00 0.00 C ATOM 0 H VAL A 30 -1.672 -2.614 3.110 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.223 -0.757 4.356 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.461 -1.769 5.148 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.105 -1.198 7.453 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.029 0.243 6.412 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.605 -0.457 6.847 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.721 -3.394 6.501 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.246 -2.744 5.854 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.091 -3.550 4.767 1.00 0.00 H new ATOM 435 N HIS A 31 -0.398 0.549 3.291 1.00 0.00 N ATOM 436 CA HIS A 31 0.307 1.803 3.053 1.00 0.00 C ATOM 437 C HIS A 31 -0.436 2.658 2.031 1.00 0.00 C ATOM 438 O HIS A 31 -0.475 3.883 2.144 1.00 0.00 O ATOM 439 CB HIS A 31 1.730 1.529 2.567 1.00 0.00 C ATOM 440 CG HIS A 31 2.451 2.756 2.099 1.00 0.00 C ATOM 441 ND1 HIS A 31 2.846 3.767 2.950 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.848 3.131 0.861 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.454 4.711 2.255 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.469 4.349 0.984 1.00 0.00 N ATOM 0 H HIS A 31 0.044 -0.269 2.871 1.00 0.00 H new ATOM 0 HA HIS A 31 0.352 2.350 3.995 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.299 1.070 3.375 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.694 0.806 1.752 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.703 2.575 -0.054 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.869 5.624 2.657 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.876 4.887 0.219 1.00 0.00 H new ATOM 452 N GLN A 32 -1.024 2.004 1.034 1.00 0.00 N ATOM 453 CA GLN A 32 -1.764 2.705 -0.008 1.00 0.00 C ATOM 454 C GLN A 32 -2.973 3.428 0.575 1.00 0.00 C ATOM 455 O GLN A 32 -3.475 4.389 -0.008 1.00 0.00 O ATOM 456 CB GLN A 32 -2.215 1.723 -1.091 1.00 0.00 C ATOM 457 CG GLN A 32 -1.065 1.093 -1.859 1.00 0.00 C ATOM 458 CD GLN A 32 -1.516 0.426 -3.144 1.00 0.00 C ATOM 459 OE1 GLN A 32 -2.449 -0.378 -3.144 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.855 0.756 -4.247 1.00 0.00 N ATOM 0 H GLN A 32 -1.002 0.990 0.926 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.101 3.447 -0.453 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.808 0.934 -0.629 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.867 2.243 -1.792 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.326 1.860 -2.092 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.571 0.356 -1.226 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.088 1.427 -4.201 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.114 0.339 -5.141 1.00 0.00 H new ATOM 469 N ARG A 33 -3.437 2.959 1.729 1.00 0.00 N ATOM 470 CA ARG A 33 -4.588 3.560 2.391 1.00 0.00 C ATOM 471 C ARG A 33 -4.326 5.029 2.711 1.00 0.00 C ATOM 472 O ARG A 33 -5.245 5.848 2.721 1.00 0.00 O ATOM 473 CB ARG A 33 -4.921 2.799 3.675 1.00 0.00 C ATOM 474 CG ARG A 33 -5.123 1.307 3.463 1.00 0.00 C ATOM 475 CD ARG A 33 -5.778 0.657 4.672 1.00 0.00 C ATOM 476 NE ARG A 33 -7.095 1.223 4.951 1.00 0.00 N ATOM 477 CZ ARG A 33 -7.291 2.275 5.738 1.00 0.00 C ATOM 478 NH1 ARG A 33 -6.260 2.873 6.320 1.00 0.00 N ATOM 479 NH2 ARG A 33 -8.520 2.732 5.944 1.00 0.00 N ATOM 0 H ARG A 33 -3.033 2.164 2.225 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.438 3.500 1.711 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.117 2.950 4.396 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.825 3.221 4.113 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.742 1.144 2.581 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.161 0.832 3.270 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.873 -0.415 4.500 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -5.137 0.784 5.544 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.909 0.787 4.518 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.314 2.525 6.164 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.413 3.681 6.924 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.315 2.275 5.498 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.669 3.540 6.549 1.00 0.00 H new ATOM 493 N THR A 34 -3.064 5.356 2.973 1.00 0.00 N ATOM 494 CA THR A 34 -2.680 6.724 3.296 1.00 0.00 C ATOM 495 C THR A 34 -2.705 7.609 2.055 1.00 0.00 C ATOM 496 O THR A 34 -3.130 8.763 2.111 1.00 0.00 O ATOM 497 CB THR A 34 -1.275 6.781 3.924 1.00 0.00 C ATOM 498 OG1 THR A 34 -0.282 6.511 2.929 1.00 0.00 O ATOM 499 CG2 THR A 34 -1.150 5.775 5.059 1.00 0.00 C ATOM 0 H THR A 34 -2.290 4.691 2.968 1.00 0.00 H new ATOM 0 HA THR A 34 -3.408 7.094 4.019 1.00 0.00 H new ATOM 0 HB THR A 34 -1.121 7.782 4.327 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.261 5.550 2.740 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.150 5.833 5.488 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.888 6.001 5.828 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.323 4.770 4.675 1.00 0.00 H new ATOM 507 N HIS A 35 -2.247 7.061 0.933 1.00 0.00 N ATOM 508 CA HIS A 35 -2.218 7.802 -0.323 1.00 0.00 C ATOM 509 C HIS A 35 -3.632 8.101 -0.810 1.00 0.00 C ATOM 510 O HIS A 35 -3.907 9.189 -1.317 1.00 0.00 O ATOM 511 CB HIS A 35 -1.456 7.011 -1.388 1.00 0.00 C ATOM 512 CG HIS A 35 0.020 7.265 -1.381 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.582 8.442 -1.828 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.051 6.487 -0.977 1.00 0.00 C ATOM 515 CE1 HIS A 35 1.896 8.376 -1.700 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.206 7.199 -1.186 1.00 0.00 N ATOM 0 H HIS A 35 -1.891 6.107 0.868 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.706 8.748 -0.147 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.634 5.947 -1.235 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.855 7.263 -2.371 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.979 5.491 -0.566 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.597 9.152 -1.970 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.150 6.873 -0.978 1.00 0.00 H new