USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 251 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 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.0585 X(o=-0.058,f=-0.56) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -71:sc= 0.576 USER MOD Single : A 25 SER OG : rot 75:sc= 1.12 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -1.61 X(o=-1.6,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 137 N GLY A 10 -5.199 -22.051 2.101 1.00 0.00 N ATOM 138 CA GLY A 10 -4.376 -21.116 2.835 1.00 0.00 C ATOM 139 C GLY A 10 -3.079 -20.821 2.107 1.00 0.00 C ATOM 140 O GLY A 10 -2.445 -19.794 2.348 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.927 -20.188 2.988 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.155 -21.522 3.822 1.00 0.00 H new ATOM 144 N ILE A 11 -2.685 -21.723 1.204 1.00 0.00 N ATOM 145 CA ILE A 11 -1.460 -21.543 0.438 1.00 0.00 C ATOM 146 C ILE A 11 -1.693 -20.592 -0.731 1.00 0.00 C ATOM 147 O ILE A 11 -1.034 -19.558 -0.846 1.00 0.00 O ATOM 148 CB ILE A 11 -0.929 -22.884 -0.102 1.00 0.00 C ATOM 149 CG1 ILE A 11 -0.881 -23.926 1.015 1.00 0.00 C ATOM 150 CG2 ILE A 11 0.448 -22.698 -0.722 1.00 0.00 C ATOM 151 CD1 ILE A 11 -0.524 -25.315 0.533 1.00 0.00 C ATOM 0 H ILE A 11 -3.197 -22.579 0.990 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.717 -21.119 1.114 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.608 -23.241 -0.876 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.153 -23.612 1.763 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.851 -23.961 1.510 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.810 -23.655 -1.099 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.384 -21.985 -1.544 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.139 -22.321 0.032 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.509 -26.001 1.380 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.265 -25.650 -0.192 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.460 -25.296 0.064 1.00 0.00 H new ATOM 163 N THR A 12 -2.642 -20.947 -1.591 1.00 0.00 N ATOM 164 CA THR A 12 -2.972 -20.124 -2.747 1.00 0.00 C ATOM 165 C THR A 12 -3.516 -18.770 -2.304 1.00 0.00 C ATOM 166 O THR A 12 -3.088 -17.727 -2.799 1.00 0.00 O ATOM 167 CB THR A 12 -3.997 -20.835 -3.631 1.00 0.00 C ATOM 168 OG1 THR A 12 -3.518 -22.107 -4.030 1.00 0.00 O ATOM 169 CG2 THR A 12 -4.346 -20.062 -4.885 1.00 0.00 C ATOM 0 H THR A 12 -3.196 -21.800 -1.508 1.00 0.00 H new ATOM 0 HA THR A 12 -2.061 -19.962 -3.323 1.00 0.00 H new ATOM 0 HB THR A 12 -4.894 -20.925 -3.018 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.188 -22.547 -4.593 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.078 -20.623 -5.466 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.765 -19.094 -4.611 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.447 -19.912 -5.482 1.00 0.00 H new ATOM 177 N GLU A 13 -4.458 -18.794 -1.366 1.00 0.00 N ATOM 178 CA GLU A 13 -5.054 -17.567 -0.854 1.00 0.00 C ATOM 179 C GLU A 13 -4.067 -16.817 0.033 1.00 0.00 C ATOM 180 O GLU A 13 -4.105 -15.590 0.123 1.00 0.00 O ATOM 181 CB GLU A 13 -6.329 -17.880 -0.068 1.00 0.00 C ATOM 182 CG GLU A 13 -7.250 -16.683 0.098 1.00 0.00 C ATOM 183 CD GLU A 13 -7.137 -16.047 1.470 1.00 0.00 C ATOM 184 OE1 GLU A 13 -6.046 -15.536 1.800 1.00 0.00 O ATOM 185 OE2 GLU A 13 -8.140 -16.061 2.215 1.00 0.00 O ATOM 0 H GLU A 13 -4.824 -19.649 -0.946 1.00 0.00 H new ATOM 0 HA GLU A 13 -5.309 -16.934 -1.704 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -6.872 -18.678 -0.575 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.055 -18.257 0.917 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.015 -15.940 -0.664 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -8.281 -16.996 -0.070 1.00 0.00 H new ATOM 192 N GLY A 14 -3.180 -17.561 0.685 1.00 0.00 N ATOM 193 CA GLY A 14 -2.192 -16.949 1.554 1.00 0.00 C ATOM 194 C GLY A 14 -1.222 -16.072 0.788 1.00 0.00 C ATOM 195 O GLY A 14 -1.157 -14.863 1.014 1.00 0.00 O ATOM 0 H GLY A 14 -3.128 -18.578 0.627 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.698 -16.352 2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.639 -17.728 2.078 1.00 0.00 H new ATOM 199 N GLU A 15 -0.473 -16.681 -0.125 1.00 0.00 N ATOM 200 CA GLU A 15 0.491 -15.943 -0.931 1.00 0.00 C ATOM 201 C GLU A 15 -0.224 -14.910 -1.791 1.00 0.00 C ATOM 202 O GLU A 15 0.221 -13.768 -1.911 1.00 0.00 O ATOM 203 CB GLU A 15 1.289 -16.902 -1.818 1.00 0.00 C ATOM 204 CG GLU A 15 1.965 -18.023 -1.047 1.00 0.00 C ATOM 205 CD GLU A 15 2.388 -19.172 -1.941 1.00 0.00 C ATOM 206 OE1 GLU A 15 1.498 -19.842 -2.508 1.00 0.00 O ATOM 207 OE2 GLU A 15 3.608 -19.403 -2.075 1.00 0.00 O ATOM 0 H GLU A 15 -0.515 -17.680 -0.325 1.00 0.00 H new ATOM 0 HA GLU A 15 1.181 -15.429 -0.262 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.621 -17.336 -2.563 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.047 -16.337 -2.360 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.840 -17.628 -0.531 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.284 -18.395 -0.281 1.00 0.00 H new ATOM 214 N ALA A 16 -1.344 -15.318 -2.378 1.00 0.00 N ATOM 215 CA ALA A 16 -2.136 -14.431 -3.219 1.00 0.00 C ATOM 216 C ALA A 16 -2.603 -13.215 -2.426 1.00 0.00 C ATOM 217 O ALA A 16 -2.588 -12.089 -2.924 1.00 0.00 O ATOM 218 CB ALA A 16 -3.327 -15.180 -3.794 1.00 0.00 C ATOM 0 H ALA A 16 -1.724 -16.260 -2.286 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.511 -14.083 -4.042 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.912 -14.507 -4.421 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.974 -16.019 -4.393 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.950 -15.552 -2.981 1.00 0.00 H new ATOM 224 N LYS A 17 -3.018 -13.456 -1.186 1.00 0.00 N ATOM 225 CA LYS A 17 -3.488 -12.388 -0.314 1.00 0.00 C ATOM 226 C LYS A 17 -2.369 -11.397 -0.019 1.00 0.00 C ATOM 227 O LYS A 17 -2.556 -10.186 -0.127 1.00 0.00 O ATOM 228 CB LYS A 17 -4.029 -12.974 0.994 1.00 0.00 C ATOM 229 CG LYS A 17 -4.502 -11.923 1.985 1.00 0.00 C ATOM 230 CD LYS A 17 -5.324 -12.542 3.102 1.00 0.00 C ATOM 231 CE LYS A 17 -5.172 -11.765 4.401 1.00 0.00 C ATOM 232 NZ LYS A 17 -6.453 -11.692 5.157 1.00 0.00 N ATOM 0 H LYS A 17 -3.038 -14.384 -0.763 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.291 -11.857 -0.826 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.858 -13.645 0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.250 -13.577 1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.640 -11.407 2.409 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.099 -11.173 1.465 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.374 -12.566 2.812 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.012 -13.575 3.256 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.411 -12.239 5.021 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.822 -10.756 4.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.308 -11.155 6.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.173 -11.217 4.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.775 -12.653 5.389 1.00 0.00 H new ATOM 246 N GLU A 18 -1.204 -11.919 0.354 1.00 0.00 N ATOM 247 CA GLU A 18 -0.054 -11.077 0.664 1.00 0.00 C ATOM 248 C GLU A 18 0.349 -10.240 -0.546 1.00 0.00 C ATOM 249 O GLU A 18 0.649 -9.051 -0.419 1.00 0.00 O ATOM 250 CB GLU A 18 1.126 -11.938 1.119 1.00 0.00 C ATOM 251 CG GLU A 18 2.355 -11.131 1.504 1.00 0.00 C ATOM 252 CD GLU A 18 3.407 -11.114 0.413 1.00 0.00 C ATOM 253 OE1 GLU A 18 3.757 -12.202 -0.092 1.00 0.00 O ATOM 254 OE2 GLU A 18 3.882 -10.013 0.063 1.00 0.00 O ATOM 0 H GLU A 18 -1.032 -12.920 0.449 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.336 -10.402 1.472 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.817 -12.542 1.972 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.391 -12.629 0.318 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.056 -10.108 1.732 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.788 -11.547 2.414 1.00 0.00 H new ATOM 261 N PHE A 19 0.349 -10.867 -1.718 1.00 0.00 N ATOM 262 CA PHE A 19 0.713 -10.180 -2.951 1.00 0.00 C ATOM 263 C PHE A 19 -0.225 -9.007 -3.209 1.00 0.00 C ATOM 264 O PHE A 19 0.215 -7.863 -3.329 1.00 0.00 O ATOM 265 CB PHE A 19 0.672 -11.150 -4.134 1.00 0.00 C ATOM 266 CG PHE A 19 1.122 -10.537 -5.428 1.00 0.00 C ATOM 267 CD1 PHE A 19 2.464 -10.285 -5.661 1.00 0.00 C ATOM 268 CD2 PHE A 19 0.202 -10.213 -6.413 1.00 0.00 C ATOM 269 CE1 PHE A 19 2.882 -9.722 -6.852 1.00 0.00 C ATOM 270 CE2 PHE A 19 0.613 -9.648 -7.605 1.00 0.00 C ATOM 271 CZ PHE A 19 1.955 -9.402 -7.825 1.00 0.00 C ATOM 0 H PHE A 19 0.101 -11.849 -1.839 1.00 0.00 H new ATOM 0 HA PHE A 19 1.728 -9.798 -2.841 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.303 -12.010 -3.910 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.345 -11.523 -4.252 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.193 -10.531 -4.903 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.848 -10.404 -6.247 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.932 -9.533 -7.022 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.114 -9.399 -8.364 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.278 -8.960 -8.756 1.00 0.00 H new ATOM 281 N HIS A 20 -1.520 -9.295 -3.283 1.00 0.00 N ATOM 282 CA HIS A 20 -2.517 -8.257 -3.516 1.00 0.00 C ATOM 283 C HIS A 20 -2.491 -7.234 -2.386 1.00 0.00 C ATOM 284 O HIS A 20 -2.745 -6.047 -2.599 1.00 0.00 O ATOM 285 CB HIS A 20 -3.912 -8.874 -3.633 1.00 0.00 C ATOM 286 CG HIS A 20 -4.107 -9.679 -4.881 1.00 0.00 C ATOM 287 ND1 HIS A 20 -3.222 -9.655 -5.938 1.00 0.00 N ATOM 288 CD2 HIS A 20 -5.095 -10.533 -5.238 1.00 0.00 C ATOM 289 CE1 HIS A 20 -3.657 -10.461 -6.892 1.00 0.00 C ATOM 290 NE2 HIS A 20 -4.791 -11.006 -6.491 1.00 0.00 N ATOM 0 H HIS A 20 -1.903 -10.235 -3.185 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.277 -7.753 -4.452 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -4.092 -9.511 -2.767 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.656 -8.078 -3.604 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.961 -10.794 -4.647 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.168 -10.643 -7.838 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -5.351 -11.671 -7.025 1.00 0.00 H new ATOM 299 N LYS A 21 -2.175 -7.705 -1.181 1.00 0.00 N ATOM 300 CA LYS A 21 -2.108 -6.838 -0.012 1.00 0.00 C ATOM 301 C LYS A 21 -1.104 -5.712 -0.233 1.00 0.00 C ATOM 302 O LYS A 21 -1.486 -4.557 -0.406 1.00 0.00 O ATOM 303 CB LYS A 21 -1.723 -7.646 1.231 1.00 0.00 C ATOM 304 CG LYS A 21 -2.864 -7.818 2.222 1.00 0.00 C ATOM 305 CD LYS A 21 -4.089 -8.437 1.565 1.00 0.00 C ATOM 306 CE LYS A 21 -5.355 -7.668 1.910 1.00 0.00 C ATOM 307 NZ LYS A 21 -6.522 -8.574 2.093 1.00 0.00 N ATOM 0 H LYS A 21 -1.961 -8.684 -0.991 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.094 -6.400 0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.371 -8.630 0.920 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.890 -7.153 1.731 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.536 -8.448 3.049 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.128 -6.849 2.645 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.955 -8.452 0.483 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.192 -9.473 1.888 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.194 -7.094 2.823 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.572 -6.952 1.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.365 -8.011 2.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.692 -9.103 1.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.326 -9.241 2.866 1.00 0.00 H new ATOM 321 N ILE A 22 0.180 -6.057 -0.226 1.00 0.00 N ATOM 322 CA ILE A 22 1.234 -5.073 -0.427 1.00 0.00 C ATOM 323 C ILE A 22 1.021 -4.287 -1.720 1.00 0.00 C ATOM 324 O ILE A 22 1.404 -3.121 -1.819 1.00 0.00 O ATOM 325 CB ILE A 22 2.625 -5.740 -0.446 1.00 0.00 C ATOM 326 CG1 ILE A 22 3.697 -4.730 -0.046 1.00 0.00 C ATOM 327 CG2 ILE A 22 2.932 -6.344 -1.812 1.00 0.00 C ATOM 328 CD1 ILE A 22 3.495 -4.173 1.345 1.00 0.00 C ATOM 0 H ILE A 22 0.514 -7.010 -0.083 1.00 0.00 H new ATOM 0 HA ILE A 22 1.189 -4.380 0.413 1.00 0.00 H new ATOM 0 HB ILE A 22 2.623 -6.554 0.279 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.676 -5.206 -0.102 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.700 -3.909 -0.763 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.919 -6.806 -1.792 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.183 -7.098 -2.053 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.914 -5.560 -2.569 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.289 -3.461 1.571 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.530 -3.669 1.399 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.520 -4.987 2.070 1.00 0.00 H new ATOM 340 N PHE A 23 0.405 -4.933 -2.706 1.00 0.00 N ATOM 341 CA PHE A 23 0.140 -4.291 -3.986 1.00 0.00 C ATOM 342 C PHE A 23 -0.737 -3.061 -3.791 1.00 0.00 C ATOM 343 O PHE A 23 -0.246 -1.933 -3.779 1.00 0.00 O ATOM 344 CB PHE A 23 -0.534 -5.276 -4.947 1.00 0.00 C ATOM 345 CG PHE A 23 0.338 -5.679 -6.101 1.00 0.00 C ATOM 346 CD1 PHE A 23 1.611 -6.182 -5.884 1.00 0.00 C ATOM 347 CD2 PHE A 23 -0.114 -5.554 -7.405 1.00 0.00 C ATOM 348 CE1 PHE A 23 2.416 -6.554 -6.943 1.00 0.00 C ATOM 349 CE2 PHE A 23 0.685 -5.925 -8.470 1.00 0.00 C ATOM 350 CZ PHE A 23 1.952 -6.425 -8.238 1.00 0.00 C ATOM 0 H PHE A 23 0.081 -5.898 -2.642 1.00 0.00 H new ATOM 0 HA PHE A 23 1.090 -3.976 -4.419 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.826 -6.169 -4.394 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.449 -4.826 -5.333 1.00 0.00 H new ATOM 0 HD1 PHE A 23 1.978 -6.284 -4.874 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.103 -5.162 -7.591 1.00 0.00 H new ATOM 0 HE1 PHE A 23 3.406 -6.945 -6.759 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.320 -5.824 -9.481 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.579 -6.715 -9.068 1.00 0.00 H new ATOM 360 N THR A 24 -2.035 -3.284 -3.626 1.00 0.00 N ATOM 361 CA THR A 24 -2.974 -2.193 -3.419 1.00 0.00 C ATOM 362 C THR A 24 -2.574 -1.362 -2.208 1.00 0.00 C ATOM 363 O THR A 24 -2.819 -0.159 -2.155 1.00 0.00 O ATOM 364 CB THR A 24 -4.382 -2.747 -3.239 1.00 0.00 C ATOM 365 OG1 THR A 24 -4.423 -3.681 -2.175 1.00 0.00 O ATOM 366 CG2 THR A 24 -4.902 -3.434 -4.477 1.00 0.00 C ATOM 0 H THR A 24 -2.460 -4.211 -3.632 1.00 0.00 H new ATOM 0 HA THR A 24 -2.956 -1.547 -4.297 1.00 0.00 H new ATOM 0 HB THR A 24 -5.013 -1.885 -3.024 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.961 -4.503 -2.443 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.908 -3.808 -4.290 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.927 -2.724 -5.304 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.247 -4.267 -4.733 1.00 0.00 H new ATOM 374 N SER A 25 -1.945 -2.010 -1.237 1.00 0.00 N ATOM 375 CA SER A 25 -1.500 -1.322 -0.034 1.00 0.00 C ATOM 376 C SER A 25 -0.622 -0.131 -0.401 1.00 0.00 C ATOM 377 O SER A 25 -1.075 1.011 -0.386 1.00 0.00 O ATOM 378 CB SER A 25 -0.733 -2.279 0.879 1.00 0.00 C ATOM 379 OG SER A 25 -1.621 -3.099 1.620 1.00 0.00 O ATOM 0 H SER A 25 -1.732 -3.007 -1.259 1.00 0.00 H new ATOM 0 HA SER A 25 -2.378 -0.961 0.501 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.070 -2.904 0.281 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.104 -1.709 1.562 1.00 0.00 H new ATOM 0 HG SER A 25 -1.996 -3.788 1.033 1.00 0.00 H new ATOM 385 N SER A 26 0.635 -0.409 -0.732 1.00 0.00 N ATOM 386 CA SER A 26 1.585 0.635 -1.102 1.00 0.00 C ATOM 387 C SER A 26 1.064 1.503 -2.251 1.00 0.00 C ATOM 388 O SER A 26 1.282 2.713 -2.269 1.00 0.00 O ATOM 389 CB SER A 26 2.928 0.006 -1.486 1.00 0.00 C ATOM 390 OG SER A 26 3.544 0.707 -2.554 1.00 0.00 O ATOM 0 H SER A 26 1.021 -1.353 -0.752 1.00 0.00 H new ATOM 0 HA SER A 26 1.718 1.283 -0.236 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.591 0.004 -0.621 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.775 -1.034 -1.773 1.00 0.00 H new ATOM 0 HG SER A 26 4.399 0.282 -2.774 1.00 0.00 H new ATOM 396 N ILE A 27 0.392 0.883 -3.215 1.00 0.00 N ATOM 397 CA ILE A 27 -0.134 1.612 -4.367 1.00 0.00 C ATOM 398 C ILE A 27 -1.216 2.614 -3.961 1.00 0.00 C ATOM 399 O ILE A 27 -1.033 3.827 -4.090 1.00 0.00 O ATOM 400 CB ILE A 27 -0.703 0.645 -5.427 1.00 0.00 C ATOM 401 CG1 ILE A 27 0.407 -0.264 -5.964 1.00 0.00 C ATOM 402 CG2 ILE A 27 -1.362 1.414 -6.567 1.00 0.00 C ATOM 403 CD1 ILE A 27 1.413 0.456 -6.837 1.00 0.00 C ATOM 0 H ILE A 27 0.198 -0.118 -3.223 1.00 0.00 H new ATOM 0 HA ILE A 27 0.703 2.162 -4.796 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.465 0.026 -4.953 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.929 -0.720 -5.123 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.044 -1.074 -6.537 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.755 0.711 -7.301 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.177 2.021 -6.173 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.625 2.061 -7.043 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.168 -0.251 -7.180 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.904 0.889 -7.698 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.892 1.248 -6.262 1.00 0.00 H new ATOM 415 N LEU A 28 -2.347 2.099 -3.495 1.00 0.00 N ATOM 416 CA LEU A 28 -3.470 2.941 -3.097 1.00 0.00 C ATOM 417 C LEU A 28 -3.083 3.938 -2.009 1.00 0.00 C ATOM 418 O LEU A 28 -3.511 5.088 -2.042 1.00 0.00 O ATOM 419 CB LEU A 28 -4.632 2.070 -2.623 1.00 0.00 C ATOM 420 CG LEU A 28 -5.040 0.964 -3.597 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.268 0.232 -3.087 1.00 0.00 C ATOM 422 CD2 LEU A 28 -5.292 1.543 -4.982 1.00 0.00 C ATOM 0 H LEU A 28 -2.512 1.099 -3.383 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.776 3.516 -3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.362 1.615 -1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.495 2.709 -2.438 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.223 0.246 -3.670 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.544 -0.551 -3.793 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.049 -0.214 -2.117 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.094 0.935 -2.984 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.581 0.743 -5.664 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.092 2.281 -4.928 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.383 2.020 -5.348 1.00 0.00 H new ATOM 434 N VAL A 29 -2.274 3.505 -1.049 1.00 0.00 N ATOM 435 CA VAL A 29 -1.845 4.382 0.028 1.00 0.00 C ATOM 436 C VAL A 29 -0.918 5.471 -0.504 1.00 0.00 C ATOM 437 O VAL A 29 -0.994 6.624 -0.083 1.00 0.00 O ATOM 438 CB VAL A 29 -1.134 3.603 1.152 1.00 0.00 C ATOM 439 CG1 VAL A 29 -2.013 2.469 1.657 1.00 0.00 C ATOM 440 CG2 VAL A 29 0.218 3.077 0.687 1.00 0.00 C ATOM 0 H VAL A 29 -1.905 2.556 -0.996 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.742 4.840 0.446 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.956 4.291 1.978 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.493 1.931 2.450 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.946 2.877 2.046 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.231 1.785 0.837 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.696 2.532 1.501 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.076 2.409 -0.163 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.851 3.913 0.389 1.00 0.00 H new ATOM 450 N PHE A 30 -0.056 5.097 -1.446 1.00 0.00 N ATOM 451 CA PHE A 30 0.871 6.045 -2.050 1.00 0.00 C ATOM 452 C PHE A 30 0.093 7.158 -2.740 1.00 0.00 C ATOM 453 O PHE A 30 0.041 8.288 -2.255 1.00 0.00 O ATOM 454 CB PHE A 30 1.779 5.332 -3.056 1.00 0.00 C ATOM 455 CG PHE A 30 2.719 6.253 -3.780 1.00 0.00 C ATOM 456 CD1 PHE A 30 2.323 6.896 -4.942 1.00 0.00 C ATOM 457 CD2 PHE A 30 3.998 6.478 -3.297 1.00 0.00 C ATOM 458 CE1 PHE A 30 3.186 7.744 -5.610 1.00 0.00 C ATOM 459 CE2 PHE A 30 4.865 7.326 -3.961 1.00 0.00 C ATOM 460 CZ PHE A 30 4.458 7.959 -5.119 1.00 0.00 C ATOM 0 H PHE A 30 0.019 4.146 -1.806 1.00 0.00 H new ATOM 0 HA PHE A 30 1.494 6.479 -1.268 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.360 4.572 -2.533 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.159 4.812 -3.787 1.00 0.00 H new ATOM 0 HD1 PHE A 30 1.328 6.733 -5.330 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.321 5.986 -2.392 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.865 8.238 -6.515 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.860 7.493 -3.574 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.134 8.621 -5.640 1.00 0.00 H new ATOM 470 N PHE A 31 -0.526 6.823 -3.866 1.00 0.00 N ATOM 471 CA PHE A 31 -1.322 7.784 -4.615 1.00 0.00 C ATOM 472 C PHE A 31 -2.484 8.277 -3.761 1.00 0.00 C ATOM 473 O PHE A 31 -2.947 9.406 -3.914 1.00 0.00 O ATOM 474 CB PHE A 31 -1.851 7.147 -5.899 1.00 0.00 C ATOM 475 CG PHE A 31 -1.423 7.866 -7.147 1.00 0.00 C ATOM 476 CD1 PHE A 31 -0.143 7.703 -7.652 1.00 0.00 C ATOM 477 CD2 PHE A 31 -2.301 8.705 -7.814 1.00 0.00 C ATOM 478 CE1 PHE A 31 0.253 8.364 -8.799 1.00 0.00 C ATOM 479 CE2 PHE A 31 -1.910 9.368 -8.962 1.00 0.00 C ATOM 480 CZ PHE A 31 -0.631 9.197 -9.455 1.00 0.00 C ATOM 0 H PHE A 31 -0.491 5.891 -4.280 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.690 8.632 -4.879 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.509 6.113 -5.950 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.940 7.121 -5.860 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.553 7.052 -7.144 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -3.302 8.842 -7.433 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.254 8.229 -9.182 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.604 10.019 -9.473 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.323 9.714 -10.352 1.00 0.00 H new ATOM 490 N GLY A 32 -2.945 7.419 -2.854 1.00 0.00 N ATOM 491 CA GLY A 32 -4.041 7.781 -1.978 1.00 0.00 C ATOM 492 C GLY A 32 -3.718 9.014 -1.161 1.00 0.00 C ATOM 493 O GLY A 32 -4.493 9.977 -1.127 1.00 0.00 O ATOM 0 H GLY A 32 -2.577 6.478 -2.712 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.937 7.962 -2.571 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.263 6.949 -1.310 1.00 0.00 H new ATOM 497 N VAL A 33 -2.556 8.990 -0.516 1.00 0.00 N ATOM 498 CA VAL A 33 -2.102 10.083 0.285 1.00 0.00 C ATOM 499 C VAL A 33 -1.744 11.258 -0.613 1.00 0.00 C ATOM 500 O VAL A 33 -2.344 12.317 -0.531 1.00 0.00 O ATOM 501 CB VAL A 33 -0.893 9.602 1.110 1.00 0.00 C ATOM 502 CG1 VAL A 33 0.296 10.525 0.985 1.00 0.00 C ATOM 503 CG2 VAL A 33 -1.293 9.410 2.551 1.00 0.00 C ATOM 0 H VAL A 33 -1.911 8.200 -0.545 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.881 10.421 0.968 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.576 8.642 0.703 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.120 10.140 1.586 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.604 10.582 -0.059 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.023 11.520 1.338 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.431 9.070 3.126 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -1.651 10.356 2.958 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.087 8.665 2.612 1.00 0.00 H new ATOM 513 N ALA A 34 -0.782 11.050 -1.490 1.00 0.00 N ATOM 514 CA ALA A 34 -0.359 12.087 -2.422 1.00 0.00 C ATOM 515 C ALA A 34 -1.572 12.788 -3.033 1.00 0.00 C ATOM 516 O ALA A 34 -1.569 14.002 -3.232 1.00 0.00 O ATOM 517 CB ALA A 34 0.506 11.477 -3.516 1.00 0.00 C ATOM 0 H ALA A 34 -0.274 10.170 -1.580 1.00 0.00 H new ATOM 0 HA ALA A 34 0.226 12.829 -1.879 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.819 12.257 -4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.386 11.015 -3.069 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.067 10.722 -4.054 1.00 0.00 H new ATOM 523 N ALA A 35 -2.615 12.009 -3.307 1.00 0.00 N ATOM 524 CA ALA A 35 -3.846 12.542 -3.877 1.00 0.00 C ATOM 525 C ALA A 35 -4.549 13.479 -2.897 1.00 0.00 C ATOM 526 O ALA A 35 -4.486 14.700 -3.039 1.00 0.00 O ATOM 527 CB ALA A 35 -4.774 11.407 -4.283 1.00 0.00 C ATOM 0 H ALA A 35 -2.630 11.003 -3.142 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.585 13.119 -4.764 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.689 11.820 -4.707 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.280 10.781 -5.026 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.019 10.806 -3.407 1.00 0.00 H new ATOM 533 N PHE A 36 -5.225 12.899 -1.904 1.00 0.00 N ATOM 534 CA PHE A 36 -5.944 13.690 -0.906 1.00 0.00 C ATOM 535 C PHE A 36 -4.999 14.649 -0.185 1.00 0.00 C ATOM 536 O PHE A 36 -5.290 15.833 -0.034 1.00 0.00 O ATOM 537 CB PHE A 36 -6.627 12.768 0.106 1.00 0.00 C ATOM 538 CG PHE A 36 -8.071 12.497 -0.207 1.00 0.00 C ATOM 539 CD1 PHE A 36 -8.451 12.072 -1.469 1.00 0.00 C ATOM 540 CD2 PHE A 36 -9.047 12.669 0.762 1.00 0.00 C ATOM 541 CE1 PHE A 36 -9.780 11.822 -1.760 1.00 0.00 C ATOM 542 CE2 PHE A 36 -10.377 12.421 0.477 1.00 0.00 C ATOM 543 CZ PHE A 36 -10.743 11.998 -0.786 1.00 0.00 C ATOM 0 H PHE A 36 -5.289 11.890 -1.770 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.703 14.279 -1.421 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.088 11.821 0.144 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.556 13.215 1.098 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.702 11.934 -2.234 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.765 13.000 1.751 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -10.064 11.490 -2.748 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -11.128 12.558 1.241 1.00 0.00 H new ATOM 0 HZ PHE A 36 -11.781 11.805 -1.012 1.00 0.00 H new ATOM 553 N ALA A 37 -3.870 14.115 0.256 1.00 0.00 N ATOM 554 CA ALA A 37 -2.856 14.890 0.969 1.00 0.00 C ATOM 555 C ALA A 37 -2.498 16.178 0.227 1.00 0.00 C ATOM 556 O ALA A 37 -2.474 17.257 0.821 1.00 0.00 O ATOM 557 CB ALA A 37 -1.607 14.042 1.174 1.00 0.00 C ATOM 0 H ALA A 37 -3.627 13.132 0.131 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.272 15.172 1.936 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.855 14.625 1.706 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.860 13.157 1.758 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.211 13.737 0.205 1.00 0.00 H new ATOM 563 N HIS A 38 -2.216 16.064 -1.068 1.00 0.00 N ATOM 564 CA HIS A 38 -1.855 17.233 -1.864 1.00 0.00 C ATOM 565 C HIS A 38 -3.046 18.174 -2.008 1.00 0.00 C ATOM 566 O HIS A 38 -2.929 19.378 -1.782 1.00 0.00 O ATOM 567 CB HIS A 38 -1.358 16.810 -3.248 1.00 0.00 C ATOM 568 CG HIS A 38 0.007 16.194 -3.230 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.553 15.544 -4.317 1.00 0.00 N ATOM 570 CD2 HIS A 38 0.938 16.130 -2.249 1.00 0.00 C ATOM 571 CE1 HIS A 38 1.761 15.106 -4.005 1.00 0.00 C ATOM 572 NE2 HIS A 38 2.017 15.449 -2.757 1.00 0.00 N ATOM 0 H HIS A 38 -2.230 15.184 -1.584 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.052 17.758 -1.346 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.063 16.098 -3.677 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -1.346 17.681 -3.903 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.849 16.538 -1.253 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.425 14.561 -4.660 1.00 0.00 H new ATOM 0 HE2 HIS A 38 2.878 15.242 -2.251 1.00 0.00 H new ATOM 581 N LEU A 39 -4.193 17.618 -2.379 1.00 0.00 N ATOM 582 CA LEU A 39 -5.407 18.408 -2.544 1.00 0.00 C ATOM 583 C LEU A 39 -5.941 18.894 -1.195 1.00 0.00 C ATOM 584 O LEU A 39 -6.830 19.743 -1.141 1.00 0.00 O ATOM 585 CB LEU A 39 -6.479 17.587 -3.266 1.00 0.00 C ATOM 586 CG LEU A 39 -7.258 18.344 -4.341 1.00 0.00 C ATOM 587 CD1 LEU A 39 -6.365 18.649 -5.533 1.00 0.00 C ATOM 588 CD2 LEU A 39 -8.477 17.545 -4.775 1.00 0.00 C ATOM 0 H LEU A 39 -4.308 16.623 -2.571 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.158 19.282 -3.146 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.003 16.721 -3.726 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -7.184 17.208 -2.526 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.599 19.289 -3.919 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.937 19.188 -6.288 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.523 19.261 -5.210 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.993 17.716 -5.957 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -9.021 18.098 -5.541 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.157 16.584 -5.179 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -9.128 17.379 -3.916 1.00 0.00 H new ATOM 600 N LEU A 40 -5.402 18.343 -0.109 1.00 0.00 N ATOM 601 CA LEU A 40 -5.833 18.715 1.234 1.00 0.00 C ATOM 602 C LEU A 40 -4.955 19.818 1.818 1.00 0.00 C ATOM 603 O LEU A 40 -5.369 20.533 2.730 1.00 0.00 O ATOM 604 CB LEU A 40 -5.807 17.493 2.155 1.00 0.00 C ATOM 605 CG LEU A 40 -6.997 16.545 2.007 1.00 0.00 C ATOM 606 CD1 LEU A 40 -6.670 15.184 2.600 1.00 0.00 C ATOM 607 CD2 LEU A 40 -8.232 17.136 2.670 1.00 0.00 C ATOM 0 H LEU A 40 -4.666 17.637 -0.135 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.852 19.095 1.161 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.891 16.934 1.965 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.762 17.837 3.188 1.00 0.00 H new ATOM 0 HG LEU A 40 -7.206 16.415 0.945 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -7.528 14.522 2.486 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -5.811 14.758 2.081 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.436 15.295 3.659 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.070 16.449 2.556 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.035 17.295 3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.477 18.088 2.200 1.00 0.00 H new ATOM 619 N VAL A 41 -3.740 19.954 1.293 1.00 0.00 N ATOM 620 CA VAL A 41 -2.817 20.972 1.778 1.00 0.00 C ATOM 621 C VAL A 41 -3.339 22.378 1.478 1.00 0.00 C ATOM 622 O VAL A 41 -3.017 23.334 2.183 1.00 0.00 O ATOM 623 CB VAL A 41 -1.413 20.797 1.162 1.00 0.00 C ATOM 624 CG1 VAL A 41 -1.423 21.121 -0.327 1.00 0.00 C ATOM 625 CG2 VAL A 41 -0.397 21.655 1.900 1.00 0.00 C ATOM 0 H VAL A 41 -3.375 19.375 0.537 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.742 20.847 2.858 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.122 19.752 1.271 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.421 20.989 -0.735 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.114 20.453 -0.840 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.741 22.153 -0.473 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.588 21.519 1.452 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.686 22.704 1.829 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.363 21.358 2.948 1.00 0.00 H new