USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 205 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 30 GLN : amide:sc= -0.163 K(o=-0.16,f=-2!) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 23 ASN : amide:sc= -2.27! C(o=-2.8!,f=-6.5!) USER MOD Set 2.2: A 27 HIS : no HD1:sc= -0.482 X(o=-2.8,f=-3.2) USER MOD Set 3.1: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 32 GLN : amide:sc= -0.458 K(o=-0.46,f=-1) USER MOD Set 4.1: A 15 CYS SG : rot 167:sc= -1.11 USER MOD Set 4.2: A 18 CYS SG : rot -113:sc= 0.446 USER MOD Set 4.3: A 31 HIS : no HE2:sc= -0.51 K(o=-1.6,f=-4.3) USER MOD Set 4.4: A 35 HIS : no HE2:sc= -0.424 K(o=-1.6,f=-3.5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -39:sc= 0.78 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -155:sc=-0.00828 (180deg=-0.575) USER MOD Single : A 34 THR OG1 : rot -91:sc= 1.1 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -6.378 -7.929 -2.440 1.00 0.00 N ATOM 144 CA ARG A 12 -6.657 -6.695 -1.715 1.00 0.00 C ATOM 145 C ARG A 12 -5.679 -5.595 -2.116 1.00 0.00 C ATOM 146 O ARG A 12 -4.626 -5.867 -2.694 1.00 0.00 O ATOM 147 CB ARG A 12 -6.578 -6.937 -0.206 1.00 0.00 C ATOM 148 CG ARG A 12 -7.728 -7.769 0.338 1.00 0.00 C ATOM 149 CD ARG A 12 -7.893 -7.578 1.838 1.00 0.00 C ATOM 150 NE ARG A 12 -9.260 -7.845 2.276 1.00 0.00 N ATOM 151 CZ ARG A 12 -9.580 -8.189 3.518 1.00 0.00 C ATOM 152 NH1 ARG A 12 -8.634 -8.308 4.441 1.00 0.00 N ATOM 153 NH2 ARG A 12 -10.847 -8.415 3.841 1.00 0.00 N ATOM 0 HA ARG A 12 -7.666 -6.372 -1.973 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.638 -7.438 0.024 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.561 -5.976 0.307 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.652 -7.491 -0.169 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.551 -8.822 0.122 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.207 -8.241 2.366 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.619 -6.558 2.106 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.011 -7.763 1.590 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.659 -8.135 4.197 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.882 -8.572 5.394 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.577 -8.325 3.135 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.091 -8.679 4.796 1.00 0.00 H new ATOM 167 N TYR A 13 -6.034 -4.353 -1.807 1.00 0.00 N ATOM 168 CA TYR A 13 -5.189 -3.212 -2.138 1.00 0.00 C ATOM 169 C TYR A 13 -3.816 -3.343 -1.485 1.00 0.00 C ATOM 170 O TYR A 13 -3.709 -3.574 -0.281 1.00 0.00 O ATOM 171 CB TYR A 13 -5.857 -1.910 -1.691 1.00 0.00 C ATOM 172 CG TYR A 13 -7.337 -1.854 -1.993 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.264 -2.433 -1.136 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.809 -1.220 -3.137 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.617 -2.385 -1.409 1.00 0.00 C ATOM 176 CE2 TYR A 13 -9.160 -1.166 -3.417 1.00 0.00 C ATOM 177 CZ TYR A 13 -10.060 -1.750 -2.550 1.00 0.00 C ATOM 178 OH TYR A 13 -11.408 -1.698 -2.825 1.00 0.00 O ATOM 0 H TYR A 13 -6.901 -4.111 -1.328 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.056 -3.192 -3.220 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.709 -1.785 -0.618 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.363 -1.071 -2.181 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.921 -2.929 -0.240 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.107 -0.762 -3.818 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.324 -2.842 -0.733 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.510 -0.669 -4.310 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.552 -1.214 -3.665 1.00 0.00 H new ATOM 188 N GLU A 14 -2.769 -3.192 -2.290 1.00 0.00 N ATOM 189 CA GLU A 14 -1.402 -3.293 -1.791 1.00 0.00 C ATOM 190 C GLU A 14 -0.562 -2.109 -2.262 1.00 0.00 C ATOM 191 O GLU A 14 -0.752 -1.599 -3.367 1.00 0.00 O ATOM 192 CB GLU A 14 -0.763 -4.603 -2.255 1.00 0.00 C ATOM 193 CG GLU A 14 0.293 -5.136 -1.301 1.00 0.00 C ATOM 194 CD GLU A 14 0.813 -6.501 -1.709 1.00 0.00 C ATOM 195 OE1 GLU A 14 1.767 -6.556 -2.513 1.00 0.00 O ATOM 196 OE2 GLU A 14 0.266 -7.513 -1.225 1.00 0.00 O ATOM 0 H GLU A 14 -2.841 -3.000 -3.289 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.437 -3.280 -0.702 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.543 -5.355 -2.377 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.311 -4.450 -3.235 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.125 -4.433 -1.256 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.127 -5.197 -0.297 1.00 0.00 H new ATOM 203 N CYS A 15 0.367 -1.677 -1.416 1.00 0.00 N ATOM 204 CA CYS A 15 1.236 -0.553 -1.743 1.00 0.00 C ATOM 205 C CYS A 15 2.532 -1.038 -2.388 1.00 0.00 C ATOM 206 O CYS A 15 3.221 -1.902 -1.847 1.00 0.00 O ATOM 207 CB CYS A 15 1.552 0.258 -0.485 1.00 0.00 C ATOM 208 SG CYS A 15 2.221 1.919 -0.819 1.00 0.00 S ATOM 0 H CYS A 15 0.537 -2.089 -0.498 1.00 0.00 H new ATOM 0 HA CYS A 15 0.712 0.084 -2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.643 0.357 0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.269 -0.296 0.121 1.00 0.00 H new ATOM 0 HG CYS A 15 2.187 2.628 0.270 1.00 0.00 H new ATOM 213 N SER A 16 2.856 -0.474 -3.547 1.00 0.00 N ATOM 214 CA SER A 16 4.067 -0.850 -4.268 1.00 0.00 C ATOM 215 C SER A 16 5.282 -0.117 -3.708 1.00 0.00 C ATOM 216 O SER A 16 6.342 -0.080 -4.333 1.00 0.00 O ATOM 217 CB SER A 16 3.914 -0.543 -5.759 1.00 0.00 C ATOM 218 OG SER A 16 5.022 -1.031 -6.496 1.00 0.00 O ATOM 0 H SER A 16 2.297 0.245 -4.007 1.00 0.00 H new ATOM 0 HA SER A 16 4.220 -1.922 -4.139 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.996 -0.995 -6.134 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.822 0.533 -5.904 1.00 0.00 H new ATOM 0 HG SER A 16 5.846 -0.878 -5.988 1.00 0.00 H new ATOM 224 N LYS A 17 5.121 0.464 -2.524 1.00 0.00 N ATOM 225 CA LYS A 17 6.203 1.196 -1.877 1.00 0.00 C ATOM 226 C LYS A 17 6.672 0.472 -0.618 1.00 0.00 C ATOM 227 O LYS A 17 7.838 0.092 -0.507 1.00 0.00 O ATOM 228 CB LYS A 17 5.749 2.613 -1.523 1.00 0.00 C ATOM 229 CG LYS A 17 5.773 3.572 -2.701 1.00 0.00 C ATOM 230 CD LYS A 17 4.461 3.546 -3.468 1.00 0.00 C ATOM 231 CE LYS A 17 4.421 4.625 -4.539 1.00 0.00 C ATOM 232 NZ LYS A 17 3.027 4.939 -4.958 1.00 0.00 N ATOM 0 H LYS A 17 4.251 0.442 -1.993 1.00 0.00 H new ATOM 0 HA LYS A 17 7.038 1.253 -2.576 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.737 2.571 -1.120 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.391 3.004 -0.734 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.967 4.583 -2.344 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.592 3.308 -3.370 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.328 2.568 -3.930 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.631 3.687 -2.776 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.899 5.529 -4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.996 4.298 -5.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.042 5.679 -5.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.579 4.083 -5.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.485 5.275 -4.137 1.00 0.00 H new ATOM 246 N CYS A 18 5.757 0.283 0.326 1.00 0.00 N ATOM 247 CA CYS A 18 6.076 -0.396 1.576 1.00 0.00 C ATOM 248 C CYS A 18 5.575 -1.837 1.555 1.00 0.00 C ATOM 249 O CYS A 18 5.785 -2.591 2.505 1.00 0.00 O ATOM 250 CB CYS A 18 5.459 0.353 2.759 1.00 0.00 C ATOM 251 SG CYS A 18 3.661 0.613 2.618 1.00 0.00 S ATOM 0 H CYS A 18 4.788 0.591 0.249 1.00 0.00 H new ATOM 0 HA CYS A 18 7.160 -0.408 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.664 -0.202 3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.949 1.322 2.857 1.00 0.00 H new ATOM 0 HG CYS A 18 3.415 1.883 2.488 1.00 0.00 H new ATOM 256 N GLN A 19 4.914 -2.212 0.465 1.00 0.00 N ATOM 257 CA GLN A 19 4.384 -3.563 0.321 1.00 0.00 C ATOM 258 C GLN A 19 3.402 -3.885 1.442 1.00 0.00 C ATOM 259 O GLN A 19 3.448 -4.965 2.030 1.00 0.00 O ATOM 260 CB GLN A 19 5.524 -4.583 0.316 1.00 0.00 C ATOM 261 CG GLN A 19 6.078 -4.870 -1.070 1.00 0.00 C ATOM 262 CD GLN A 19 7.315 -5.745 -1.034 1.00 0.00 C ATOM 263 OE1 GLN A 19 8.136 -5.642 -0.122 1.00 0.00 O ATOM 264 NE2 GLN A 19 7.456 -6.613 -2.029 1.00 0.00 N ATOM 0 H GLN A 19 4.733 -1.600 -0.331 1.00 0.00 H new ATOM 0 HA GLN A 19 3.853 -3.618 -0.629 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.330 -4.217 0.952 1.00 0.00 H new ATOM 0 HB3 GLN A 19 5.169 -5.515 0.756 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.310 -5.358 -1.670 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.318 -3.928 -1.563 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.751 -6.665 -2.764 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.269 -7.228 -2.058 1.00 0.00 H new ATOM 273 N ALA A 20 2.514 -2.940 1.734 1.00 0.00 N ATOM 274 CA ALA A 20 1.520 -3.124 2.784 1.00 0.00 C ATOM 275 C ALA A 20 0.132 -3.349 2.193 1.00 0.00 C ATOM 276 O ALA A 20 -0.113 -3.047 1.025 1.00 0.00 O ATOM 277 CB ALA A 20 1.510 -1.922 3.718 1.00 0.00 C ATOM 0 H ALA A 20 2.463 -2.039 1.258 1.00 0.00 H new ATOM 0 HA ALA A 20 1.791 -4.012 3.355 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.763 -2.073 4.497 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.493 -1.808 4.175 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.267 -1.023 3.152 1.00 0.00 H new ATOM 283 N THR A 21 -0.773 -3.882 3.007 1.00 0.00 N ATOM 284 CA THR A 21 -2.136 -4.150 2.564 1.00 0.00 C ATOM 285 C THR A 21 -3.132 -3.234 3.267 1.00 0.00 C ATOM 286 O THR A 21 -2.925 -2.839 4.414 1.00 0.00 O ATOM 287 CB THR A 21 -2.533 -5.615 2.822 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.432 -5.912 4.220 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.644 -6.564 2.032 1.00 0.00 C ATOM 0 H THR A 21 -0.587 -4.137 3.977 1.00 0.00 H new ATOM 0 HA THR A 21 -2.163 -3.958 1.491 1.00 0.00 H new ATOM 0 HB THR A 21 -3.564 -5.751 2.496 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.688 -6.845 4.376 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.943 -7.593 2.230 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.745 -6.356 0.967 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.605 -6.424 2.332 1.00 0.00 H new ATOM 297 N PHE A 22 -4.214 -2.900 2.571 1.00 0.00 N ATOM 298 CA PHE A 22 -5.242 -2.030 3.128 1.00 0.00 C ATOM 299 C PHE A 22 -6.629 -2.637 2.938 1.00 0.00 C ATOM 300 O PHE A 22 -6.783 -3.670 2.288 1.00 0.00 O ATOM 301 CB PHE A 22 -5.183 -0.649 2.472 1.00 0.00 C ATOM 302 CG PHE A 22 -3.891 0.076 2.716 1.00 0.00 C ATOM 303 CD1 PHE A 22 -2.775 -0.189 1.938 1.00 0.00 C ATOM 304 CD2 PHE A 22 -3.791 1.022 3.724 1.00 0.00 C ATOM 305 CE1 PHE A 22 -1.584 0.477 2.160 1.00 0.00 C ATOM 306 CE2 PHE A 22 -2.603 1.691 3.950 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.498 1.417 3.168 1.00 0.00 C ATOM 0 H PHE A 22 -4.401 -3.219 1.620 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.054 -1.925 4.196 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.331 -0.759 1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.007 -0.042 2.847 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.836 -0.924 1.149 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.651 1.239 4.340 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.722 0.262 1.546 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.539 2.427 4.737 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.568 1.937 3.345 1.00 0.00 H new ATOM 317 N ASN A 23 -7.637 -1.986 3.512 1.00 0.00 N ATOM 318 CA ASN A 23 -9.012 -2.462 3.407 1.00 0.00 C ATOM 319 C ASN A 23 -9.854 -1.509 2.564 1.00 0.00 C ATOM 320 O ASN A 23 -10.669 -1.941 1.748 1.00 0.00 O ATOM 321 CB ASN A 23 -9.629 -2.611 4.799 1.00 0.00 C ATOM 322 CG ASN A 23 -10.098 -1.286 5.368 1.00 0.00 C ATOM 323 OD1 ASN A 23 -9.358 -0.302 5.371 1.00 0.00 O ATOM 324 ND2 ASN A 23 -11.334 -1.255 5.853 1.00 0.00 N ATOM 0 H ASN A 23 -7.527 -1.129 4.054 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.998 -3.436 2.917 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.472 -3.300 4.748 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.896 -3.054 5.473 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.705 -0.391 6.249 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.912 -2.095 5.830 1.00 0.00 H new ATOM 331 N LEU A 24 -9.652 -0.212 2.767 1.00 0.00 N ATOM 332 CA LEU A 24 -10.391 0.803 2.025 1.00 0.00 C ATOM 333 C LEU A 24 -9.484 1.520 1.031 1.00 0.00 C ATOM 334 O LEU A 24 -8.295 1.711 1.286 1.00 0.00 O ATOM 335 CB LEU A 24 -11.013 1.815 2.989 1.00 0.00 C ATOM 336 CG LEU A 24 -12.190 1.312 3.824 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.578 2.340 4.875 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.378 0.987 2.930 1.00 0.00 C ATOM 0 H LEU A 24 -8.982 0.162 3.440 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.185 0.305 1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.235 2.165 3.668 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.345 2.678 2.413 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.884 0.399 4.334 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.418 1.964 5.459 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.730 2.524 5.535 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.865 3.271 4.385 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.207 0.630 3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.684 1.884 2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.095 0.214 2.216 1.00 0.00 H new ATOM 350 N ARG A 25 -10.054 1.917 -0.102 1.00 0.00 N ATOM 351 CA ARG A 25 -9.297 2.615 -1.135 1.00 0.00 C ATOM 352 C ARG A 25 -8.736 3.930 -0.602 1.00 0.00 C ATOM 353 O ARG A 25 -7.525 4.153 -0.618 1.00 0.00 O ATOM 354 CB ARG A 25 -10.182 2.882 -2.354 1.00 0.00 C ATOM 355 CG ARG A 25 -10.163 1.758 -3.378 1.00 0.00 C ATOM 356 CD ARG A 25 -10.483 2.271 -4.773 1.00 0.00 C ATOM 357 NE ARG A 25 -11.817 2.859 -4.848 1.00 0.00 N ATOM 358 CZ ARG A 25 -12.516 2.955 -5.974 1.00 0.00 C ATOM 359 NH1 ARG A 25 -12.008 2.505 -7.113 1.00 0.00 N ATOM 360 NH2 ARG A 25 -13.724 3.503 -5.962 1.00 0.00 N ATOM 0 H ARG A 25 -11.037 1.767 -0.328 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.464 1.978 -1.433 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.207 3.041 -2.020 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.856 3.805 -2.834 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.182 1.283 -3.380 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.887 0.994 -3.095 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.742 3.016 -5.064 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.408 1.451 -5.487 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.236 3.216 -3.989 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.079 2.084 -7.126 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.546 2.580 -7.976 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -14.117 3.851 -5.088 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.259 3.576 -6.827 1.00 0.00 H new ATOM 374 N LYS A 26 -9.624 4.799 -0.131 1.00 0.00 N ATOM 375 CA LYS A 26 -9.220 6.092 0.407 1.00 0.00 C ATOM 376 C LYS A 26 -8.062 5.935 1.388 1.00 0.00 C ATOM 377 O LYS A 26 -7.169 6.781 1.450 1.00 0.00 O ATOM 378 CB LYS A 26 -10.402 6.771 1.102 1.00 0.00 C ATOM 379 CG LYS A 26 -11.069 5.903 2.155 1.00 0.00 C ATOM 380 CD LYS A 26 -11.674 6.742 3.268 1.00 0.00 C ATOM 381 CE LYS A 26 -13.072 7.221 2.908 1.00 0.00 C ATOM 382 NZ LYS A 26 -13.038 8.396 1.995 1.00 0.00 N ATOM 0 H LYS A 26 -10.630 4.631 -0.111 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.888 6.715 -0.424 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.057 7.693 1.569 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.142 7.051 0.352 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.848 5.299 1.690 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.338 5.212 2.575 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.714 6.156 4.186 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.034 7.601 3.466 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.623 6.409 2.434 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.611 7.484 3.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.915 8.944 2.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -12.223 8.997 2.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.951 8.069 1.012 1.00 0.00 H new ATOM 396 N HIS A 27 -8.082 4.847 2.151 1.00 0.00 N ATOM 397 CA HIS A 27 -7.032 4.578 3.127 1.00 0.00 C ATOM 398 C HIS A 27 -5.676 4.440 2.442 1.00 0.00 C ATOM 399 O HIS A 27 -4.658 4.902 2.959 1.00 0.00 O ATOM 400 CB HIS A 27 -7.351 3.306 3.914 1.00 0.00 C ATOM 401 CG HIS A 27 -8.337 3.519 5.021 1.00 0.00 C ATOM 402 ND1 HIS A 27 -8.422 2.692 6.121 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.282 4.472 5.194 1.00 0.00 C ATOM 404 CE1 HIS A 27 -9.378 3.127 6.923 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.916 4.206 6.383 1.00 0.00 N ATOM 0 H HIS A 27 -8.814 4.137 2.112 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.987 5.421 3.817 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.742 2.553 3.229 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.427 2.906 4.333 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.498 5.290 4.522 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.670 2.677 7.860 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.678 4.753 6.784 1.00 0.00 H new ATOM 413 N LEU A 28 -5.669 3.801 1.278 1.00 0.00 N ATOM 414 CA LEU A 28 -4.437 3.602 0.522 1.00 0.00 C ATOM 415 C LEU A 28 -3.919 4.924 -0.034 1.00 0.00 C ATOM 416 O LEU A 28 -2.769 5.298 0.197 1.00 0.00 O ATOM 417 CB LEU A 28 -4.671 2.612 -0.621 1.00 0.00 C ATOM 418 CG LEU A 28 -3.562 2.522 -1.669 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.262 2.055 -1.033 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.971 1.588 -2.799 1.00 0.00 C ATOM 0 H LEU A 28 -6.502 3.412 0.837 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.686 3.195 1.200 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.819 1.621 -0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.599 2.883 -1.125 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.401 3.516 -2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.485 1.997 -1.795 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.961 2.762 -0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.408 1.071 -0.588 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.170 1.536 -3.536 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.160 0.592 -2.398 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.877 1.966 -3.274 1.00 0.00 H new ATOM 432 N ILE A 29 -4.776 5.628 -0.766 1.00 0.00 N ATOM 433 CA ILE A 29 -4.405 6.910 -1.352 1.00 0.00 C ATOM 434 C ILE A 29 -3.933 7.888 -0.282 1.00 0.00 C ATOM 435 O ILE A 29 -2.956 8.611 -0.475 1.00 0.00 O ATOM 436 CB ILE A 29 -5.581 7.538 -2.123 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.047 6.601 -3.239 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.180 8.890 -2.693 1.00 0.00 C ATOM 439 CD1 ILE A 29 -7.038 5.556 -2.775 1.00 0.00 C ATOM 0 H ILE A 29 -5.731 5.332 -0.967 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.589 6.714 -2.047 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.410 7.689 -1.431 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.501 7.193 -4.034 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.179 6.101 -3.669 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.022 9.321 -3.235 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.892 9.557 -1.880 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.338 8.763 -3.373 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.325 4.927 -3.618 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.581 4.939 -2.001 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.923 6.048 -2.371 1.00 0.00 H new ATOM 451 N GLN A 30 -4.634 7.904 0.848 1.00 0.00 N ATOM 452 CA GLN A 30 -4.286 8.792 1.950 1.00 0.00 C ATOM 453 C GLN A 30 -2.960 8.381 2.583 1.00 0.00 C ATOM 454 O GLN A 30 -2.340 9.158 3.310 1.00 0.00 O ATOM 455 CB GLN A 30 -5.392 8.787 3.006 1.00 0.00 C ATOM 456 CG GLN A 30 -5.423 10.044 3.861 1.00 0.00 C ATOM 457 CD GLN A 30 -6.306 11.127 3.274 1.00 0.00 C ATOM 458 OE1 GLN A 30 -6.945 10.931 2.240 1.00 0.00 O ATOM 459 NE2 GLN A 30 -6.348 12.279 3.933 1.00 0.00 N ATOM 0 H GLN A 30 -5.446 7.312 1.023 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.180 9.801 1.551 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.356 8.671 2.510 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.261 7.920 3.654 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.780 9.791 4.859 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.409 10.428 3.973 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.802 12.399 4.786 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.926 13.044 3.586 1.00 0.00 H new ATOM 468 N HIS A 31 -2.532 7.154 2.303 1.00 0.00 N ATOM 469 CA HIS A 31 -1.279 6.640 2.845 1.00 0.00 C ATOM 470 C HIS A 31 -0.125 6.895 1.881 1.00 0.00 C ATOM 471 O HIS A 31 0.930 7.388 2.279 1.00 0.00 O ATOM 472 CB HIS A 31 -1.400 5.142 3.130 1.00 0.00 C ATOM 473 CG HIS A 31 -0.093 4.413 3.062 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.703 4.192 4.166 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.554 3.851 2.015 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.785 3.528 3.800 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.718 3.308 2.499 1.00 0.00 N ATOM 0 H HIS A 31 -3.034 6.498 1.705 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.072 7.165 3.778 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.834 5.003 4.120 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.092 4.699 2.414 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.490 4.494 5.117 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.217 3.833 0.989 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.587 3.218 4.453 1.00 0.00 H new ATOM 485 N GLN A 32 -0.332 6.555 0.613 1.00 0.00 N ATOM 486 CA GLN A 32 0.692 6.746 -0.407 1.00 0.00 C ATOM 487 C GLN A 32 1.458 8.044 -0.172 1.00 0.00 C ATOM 488 O GLN A 32 2.687 8.074 -0.242 1.00 0.00 O ATOM 489 CB GLN A 32 0.060 6.758 -1.799 1.00 0.00 C ATOM 490 CG GLN A 32 -0.315 5.376 -2.309 1.00 0.00 C ATOM 491 CD GLN A 32 -0.840 5.401 -3.731 1.00 0.00 C ATOM 492 OE1 GLN A 32 -0.082 5.603 -4.681 1.00 0.00 O ATOM 493 NE2 GLN A 32 -2.142 5.194 -3.886 1.00 0.00 N ATOM 0 H GLN A 32 -1.200 6.146 0.267 1.00 0.00 H new ATOM 0 HA GLN A 32 1.393 5.914 -0.342 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.833 7.383 -1.778 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.755 7.219 -2.501 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.558 4.725 -2.260 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.072 4.944 -1.654 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.733 5.031 -3.071 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.551 5.198 -4.820 1.00 0.00 H new ATOM 502 N LYS A 33 0.725 9.116 0.107 1.00 0.00 N ATOM 503 CA LYS A 33 1.334 10.417 0.353 1.00 0.00 C ATOM 504 C LYS A 33 2.500 10.297 1.329 1.00 0.00 C ATOM 505 O LYS A 33 3.565 10.876 1.115 1.00 0.00 O ATOM 506 CB LYS A 33 0.293 11.394 0.905 1.00 0.00 C ATOM 507 CG LYS A 33 -0.129 11.092 2.332 1.00 0.00 C ATOM 508 CD LYS A 33 -1.103 12.133 2.858 1.00 0.00 C ATOM 509 CE LYS A 33 -2.469 12.001 2.203 1.00 0.00 C ATOM 510 NZ LYS A 33 -3.300 13.220 2.402 1.00 0.00 N ATOM 0 H LYS A 33 -0.293 9.109 0.168 1.00 0.00 H new ATOM 0 HA LYS A 33 1.714 10.797 -0.595 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.697 12.405 0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.588 11.374 0.263 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.591 10.106 2.375 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.752 11.059 2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.204 12.025 3.938 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.705 13.131 2.674 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.344 11.817 1.136 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.988 11.136 2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.223 13.090 1.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.441 13.382 3.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.817 14.041 1.985 1.00 0.00 H new ATOM 524 N THR A 34 2.292 9.539 2.402 1.00 0.00 N ATOM 525 CA THR A 34 3.326 9.341 3.410 1.00 0.00 C ATOM 526 C THR A 34 4.683 9.088 2.764 1.00 0.00 C ATOM 527 O THR A 34 5.725 9.400 3.342 1.00 0.00 O ATOM 528 CB THR A 34 2.985 8.162 4.341 1.00 0.00 C ATOM 529 OG1 THR A 34 2.950 6.942 3.592 1.00 0.00 O ATOM 530 CG2 THR A 34 1.644 8.383 5.024 1.00 0.00 C ATOM 0 H THR A 34 1.417 9.052 2.595 1.00 0.00 H new ATOM 0 HA THR A 34 3.373 10.257 3.999 1.00 0.00 H new ATOM 0 HB THR A 34 3.758 8.096 5.107 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.038 6.781 3.271 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.424 7.538 5.676 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.683 9.297 5.616 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.862 8.472 4.270 1.00 0.00 H new ATOM 538 N HIS A 35 4.665 8.522 1.561 1.00 0.00 N ATOM 539 CA HIS A 35 5.895 8.228 0.835 1.00 0.00 C ATOM 540 C HIS A 35 6.385 9.458 0.076 1.00 0.00 C ATOM 541 O HIS A 35 7.131 9.343 -0.895 1.00 0.00 O ATOM 542 CB HIS A 35 5.674 7.069 -0.137 1.00 0.00 C ATOM 543 CG HIS A 35 5.371 5.768 0.541 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.290 5.089 1.311 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.241 5.024 0.562 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.739 3.981 1.776 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.496 3.918 1.336 1.00 0.00 N ATOM 0 H HIS A 35 3.812 8.258 1.069 1.00 0.00 H new ATOM 0 HA HIS A 35 6.657 7.943 1.561 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.852 7.320 -0.808 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.564 6.949 -0.755 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.246 5.394 1.494 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.312 5.256 0.063 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.223 3.252 2.408 1.00 0.00 H new