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 -91:sc= 0.0897 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -79:sc= 1.2 USER MOD Single : A 38 HIS : no HD1:sc=-0.00582 X(o=-0.0058,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 137 N GLY A 10 -5.121 -22.478 1.060 1.00 0.00 N ATOM 138 CA GLY A 10 -4.692 -21.431 1.961 1.00 0.00 C ATOM 139 C GLY A 10 -3.316 -20.909 1.597 1.00 0.00 C ATOM 140 O GLY A 10 -2.956 -19.787 1.952 1.00 0.00 O ATOM 0 HA2 GLY A 10 -5.411 -20.612 1.936 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.679 -21.812 2.982 1.00 0.00 H new ATOM 144 N ILE A 11 -2.545 -21.724 0.875 1.00 0.00 N ATOM 145 CA ILE A 11 -1.208 -21.330 0.455 1.00 0.00 C ATOM 146 C ILE A 11 -1.274 -20.450 -0.786 1.00 0.00 C ATOM 147 O ILE A 11 -0.653 -19.386 -0.841 1.00 0.00 O ATOM 148 CB ILE A 11 -0.325 -22.558 0.155 1.00 0.00 C ATOM 149 CG1 ILE A 11 -0.421 -23.573 1.295 1.00 0.00 C ATOM 150 CG2 ILE A 11 1.119 -22.130 -0.062 1.00 0.00 C ATOM 151 CD1 ILE A 11 0.407 -24.819 1.066 1.00 0.00 C ATOM 0 H ILE A 11 -2.826 -22.657 0.572 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.764 -20.771 1.279 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.684 -23.032 -0.758 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.099 -23.098 2.222 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -1.464 -23.859 1.429 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.731 -23.007 -0.273 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.171 -21.440 -0.904 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.491 -21.636 0.835 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.291 -25.494 1.914 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.071 -25.317 0.157 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.457 -24.544 0.962 1.00 0.00 H new ATOM 163 N THR A 12 -2.039 -20.896 -1.776 1.00 0.00 N ATOM 164 CA THR A 12 -2.197 -20.146 -3.017 1.00 0.00 C ATOM 165 C THR A 12 -2.866 -18.803 -2.750 1.00 0.00 C ATOM 166 O THR A 12 -2.385 -17.760 -3.195 1.00 0.00 O ATOM 167 CB THR A 12 -3.023 -20.951 -4.022 1.00 0.00 C ATOM 168 OG1 THR A 12 -3.937 -21.803 -3.355 1.00 0.00 O ATOM 169 CG2 THR A 12 -2.178 -21.812 -4.937 1.00 0.00 C ATOM 0 H THR A 12 -2.559 -21.773 -1.744 1.00 0.00 H new ATOM 0 HA THR A 12 -1.207 -19.965 -3.437 1.00 0.00 H new ATOM 0 HB THR A 12 -3.545 -20.209 -4.626 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.519 -22.676 -3.202 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.825 -22.356 -5.625 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.496 -21.179 -5.505 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.604 -22.521 -4.341 1.00 0.00 H new ATOM 177 N GLU A 13 -3.974 -18.833 -2.015 1.00 0.00 N ATOM 178 CA GLU A 13 -4.701 -17.614 -1.685 1.00 0.00 C ATOM 179 C GLU A 13 -3.925 -16.784 -0.666 1.00 0.00 C ATOM 180 O GLU A 13 -4.031 -15.559 -0.636 1.00 0.00 O ATOM 181 CB GLU A 13 -6.094 -17.950 -1.141 1.00 0.00 C ATOM 182 CG GLU A 13 -6.080 -18.551 0.256 1.00 0.00 C ATOM 183 CD GLU A 13 -6.484 -17.553 1.324 1.00 0.00 C ATOM 184 OE1 GLU A 13 -7.285 -16.645 1.015 1.00 0.00 O ATOM 185 OE2 GLU A 13 -6.000 -17.679 2.468 1.00 0.00 O ATOM 0 H GLU A 13 -4.386 -19.686 -1.638 1.00 0.00 H new ATOM 0 HA GLU A 13 -4.814 -17.028 -2.597 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -6.698 -17.043 -1.130 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.581 -18.648 -1.822 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.757 -19.405 0.287 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -5.081 -18.928 0.475 1.00 0.00 H new ATOM 192 N GLY A 14 -3.141 -17.464 0.165 1.00 0.00 N ATOM 193 CA GLY A 14 -2.354 -16.778 1.173 1.00 0.00 C ATOM 194 C GLY A 14 -1.316 -15.860 0.559 1.00 0.00 C ATOM 195 O GLY A 14 -1.348 -14.648 0.769 1.00 0.00 O ATOM 0 H GLY A 14 -3.037 -18.479 0.158 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.016 -16.198 1.816 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.858 -17.513 1.807 1.00 0.00 H new ATOM 199 N GLU A 15 -0.400 -16.440 -0.209 1.00 0.00 N ATOM 200 CA GLU A 15 0.644 -15.663 -0.865 1.00 0.00 C ATOM 201 C GLU A 15 0.028 -14.693 -1.864 1.00 0.00 C ATOM 202 O GLU A 15 0.410 -13.523 -1.933 1.00 0.00 O ATOM 203 CB GLU A 15 1.635 -16.589 -1.574 1.00 0.00 C ATOM 204 CG GLU A 15 0.985 -17.501 -2.602 1.00 0.00 C ATOM 205 CD GLU A 15 1.744 -18.799 -2.793 1.00 0.00 C ATOM 206 OE1 GLU A 15 2.018 -19.482 -1.783 1.00 0.00 O ATOM 207 OE2 GLU A 15 2.066 -19.133 -3.953 1.00 0.00 O ATOM 0 H GLU A 15 -0.360 -17.443 -0.392 1.00 0.00 H new ATOM 0 HA GLU A 15 1.181 -15.094 -0.106 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.396 -15.984 -2.067 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.146 -17.200 -0.829 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.036 -17.724 -2.291 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.920 -16.978 -3.556 1.00 0.00 H new ATOM 214 N ALA A 16 -0.940 -15.189 -2.629 1.00 0.00 N ATOM 215 CA ALA A 16 -1.628 -14.373 -3.619 1.00 0.00 C ATOM 216 C ALA A 16 -2.289 -13.172 -2.956 1.00 0.00 C ATOM 217 O ALA A 16 -2.285 -12.067 -3.499 1.00 0.00 O ATOM 218 CB ALA A 16 -2.663 -15.209 -4.357 1.00 0.00 C ATOM 0 H ALA A 16 -1.265 -16.155 -2.581 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.896 -14.006 -4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.172 -14.589 -5.095 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.168 -16.040 -4.860 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.391 -15.598 -3.645 1.00 0.00 H new ATOM 224 N LYS A 17 -2.848 -13.400 -1.773 1.00 0.00 N ATOM 225 CA LYS A 17 -3.508 -12.341 -1.021 1.00 0.00 C ATOM 226 C LYS A 17 -2.485 -11.351 -0.477 1.00 0.00 C ATOM 227 O LYS A 17 -2.776 -10.165 -0.320 1.00 0.00 O ATOM 228 CB LYS A 17 -4.319 -12.939 0.130 1.00 0.00 C ATOM 229 CG LYS A 17 -5.052 -11.899 0.962 1.00 0.00 C ATOM 230 CD LYS A 17 -6.295 -11.390 0.249 1.00 0.00 C ATOM 231 CE LYS A 17 -7.449 -11.184 1.217 1.00 0.00 C ATOM 232 NZ LYS A 17 -8.767 -11.420 0.568 1.00 0.00 N ATOM 0 H LYS A 17 -2.857 -14.311 -1.314 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.182 -11.810 -1.694 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.044 -13.645 -0.276 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.651 -13.506 0.778 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.334 -12.332 1.922 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.384 -11.064 1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.068 -10.450 -0.253 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.589 -12.101 -0.523 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.336 -11.859 2.065 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.415 -10.168 1.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.527 -11.269 1.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.886 -10.759 -0.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.810 -12.397 0.214 1.00 0.00 H new ATOM 246 N GLU A 18 -1.284 -11.846 -0.195 1.00 0.00 N ATOM 247 CA GLU A 18 -0.214 -11.007 0.329 1.00 0.00 C ATOM 248 C GLU A 18 0.251 -10.006 -0.723 1.00 0.00 C ATOM 249 O GLU A 18 0.120 -8.801 -0.543 1.00 0.00 O ATOM 250 CB GLU A 18 0.963 -11.868 0.786 1.00 0.00 C ATOM 251 CG GLU A 18 1.650 -11.346 2.037 1.00 0.00 C ATOM 252 CD GLU A 18 2.999 -11.995 2.277 1.00 0.00 C ATOM 253 OE1 GLU A 18 3.088 -13.237 2.169 1.00 0.00 O ATOM 254 OE2 GLU A 18 3.966 -11.263 2.575 1.00 0.00 O ATOM 0 H GLU A 18 -1.028 -12.825 -0.321 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.603 -10.456 1.185 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.610 -12.882 0.972 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.693 -11.928 -0.021 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.780 -10.267 1.952 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.008 -11.522 2.900 1.00 0.00 H new ATOM 261 N PHE A 19 0.795 -10.518 -1.820 1.00 0.00 N ATOM 262 CA PHE A 19 1.285 -9.674 -2.904 1.00 0.00 C ATOM 263 C PHE A 19 0.173 -8.788 -3.464 1.00 0.00 C ATOM 264 O PHE A 19 0.409 -7.636 -3.826 1.00 0.00 O ATOM 265 CB PHE A 19 1.876 -10.540 -4.019 1.00 0.00 C ATOM 266 CG PHE A 19 3.341 -10.303 -4.250 1.00 0.00 C ATOM 267 CD1 PHE A 19 4.256 -10.489 -3.227 1.00 0.00 C ATOM 268 CD2 PHE A 19 3.803 -9.893 -5.491 1.00 0.00 C ATOM 269 CE1 PHE A 19 5.605 -10.272 -3.436 1.00 0.00 C ATOM 270 CE2 PHE A 19 5.150 -9.673 -5.706 1.00 0.00 C ATOM 271 CZ PHE A 19 6.053 -9.864 -4.678 1.00 0.00 C ATOM 0 H PHE A 19 0.909 -11.518 -1.983 1.00 0.00 H new ATOM 0 HA PHE A 19 2.063 -9.026 -2.500 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.720 -11.590 -3.773 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.334 -10.346 -4.945 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.911 -10.807 -2.254 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.102 -9.744 -6.299 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.308 -10.421 -2.630 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.497 -9.352 -6.677 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.107 -9.695 -4.845 1.00 0.00 H new ATOM 281 N HIS A 20 -1.037 -9.334 -3.536 1.00 0.00 N ATOM 282 CA HIS A 20 -2.179 -8.590 -4.057 1.00 0.00 C ATOM 283 C HIS A 20 -2.600 -7.475 -3.100 1.00 0.00 C ATOM 284 O HIS A 20 -2.803 -6.334 -3.514 1.00 0.00 O ATOM 285 CB HIS A 20 -3.357 -9.534 -4.306 1.00 0.00 C ATOM 286 CG HIS A 20 -4.450 -8.923 -5.127 1.00 0.00 C ATOM 287 ND1 HIS A 20 -4.483 -8.988 -6.505 1.00 0.00 N ATOM 288 CD2 HIS A 20 -5.555 -8.233 -4.757 1.00 0.00 C ATOM 289 CE1 HIS A 20 -5.560 -8.362 -6.947 1.00 0.00 C ATOM 290 NE2 HIS A 20 -6.227 -7.897 -5.907 1.00 0.00 N ATOM 0 H HIS A 20 -1.252 -10.286 -3.241 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.877 -8.133 -5.000 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.994 -10.430 -4.809 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -3.767 -9.850 -3.347 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.852 -7.992 -3.747 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.846 -8.250 -7.983 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -7.101 -7.373 -5.950 1.00 0.00 H new ATOM 299 N LYS A 21 -2.734 -7.815 -1.823 1.00 0.00 N ATOM 300 CA LYS A 21 -3.137 -6.844 -0.811 1.00 0.00 C ATOM 301 C LYS A 21 -2.071 -5.771 -0.614 1.00 0.00 C ATOM 302 O LYS A 21 -2.382 -4.584 -0.514 1.00 0.00 O ATOM 303 CB LYS A 21 -3.416 -7.550 0.518 1.00 0.00 C ATOM 304 CG LYS A 21 -4.689 -8.380 0.510 1.00 0.00 C ATOM 305 CD LYS A 21 -5.929 -7.499 0.498 1.00 0.00 C ATOM 306 CE LYS A 21 -6.418 -7.243 -0.918 1.00 0.00 C ATOM 307 NZ LYS A 21 -7.904 -7.235 -0.999 1.00 0.00 N ATOM 0 H LYS A 21 -2.570 -8.755 -1.463 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.048 -6.358 -1.160 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.572 -8.196 0.761 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.484 -6.803 1.309 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.695 -9.030 -0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.709 -9.026 1.388 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.720 -7.975 1.077 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.706 -6.549 0.984 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.030 -6.287 -1.269 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.022 -8.011 -1.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.197 -7.057 -1.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.274 -8.156 -0.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.281 -6.486 -0.384 1.00 0.00 H new ATOM 321 N ILE A 22 -0.814 -6.194 -0.552 1.00 0.00 N ATOM 322 CA ILE A 22 0.295 -5.273 -0.362 1.00 0.00 C ATOM 323 C ILE A 22 0.408 -4.299 -1.532 1.00 0.00 C ATOM 324 O ILE A 22 0.596 -3.098 -1.335 1.00 0.00 O ATOM 325 CB ILE A 22 1.626 -6.034 -0.177 1.00 0.00 C ATOM 326 CG1 ILE A 22 2.070 -6.700 -1.480 1.00 0.00 C ATOM 327 CG2 ILE A 22 1.495 -7.066 0.932 1.00 0.00 C ATOM 328 CD1 ILE A 22 3.396 -7.420 -1.362 1.00 0.00 C ATOM 0 H ILE A 22 -0.539 -7.173 -0.631 1.00 0.00 H new ATOM 0 HA ILE A 22 0.093 -4.703 0.545 1.00 0.00 H new ATOM 0 HB ILE A 22 2.391 -5.311 0.105 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.306 -7.410 -1.796 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.144 -5.943 -2.260 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.441 -7.594 1.051 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.239 -6.566 1.866 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.711 -7.779 0.675 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.652 -7.870 -2.321 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.172 -6.710 -1.076 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.320 -8.200 -0.604 1.00 0.00 H new ATOM 340 N PHE A 23 0.285 -4.822 -2.748 1.00 0.00 N ATOM 341 CA PHE A 23 0.364 -3.991 -3.945 1.00 0.00 C ATOM 342 C PHE A 23 -0.768 -2.969 -3.959 1.00 0.00 C ATOM 343 O PHE A 23 -0.530 -1.760 -4.003 1.00 0.00 O ATOM 344 CB PHE A 23 0.300 -4.860 -5.203 1.00 0.00 C ATOM 345 CG PHE A 23 0.929 -4.219 -6.407 1.00 0.00 C ATOM 346 CD1 PHE A 23 2.308 -4.180 -6.546 1.00 0.00 C ATOM 347 CD2 PHE A 23 0.144 -3.655 -7.399 1.00 0.00 C ATOM 348 CE1 PHE A 23 2.890 -3.592 -7.652 1.00 0.00 C ATOM 349 CE2 PHE A 23 0.720 -3.064 -8.507 1.00 0.00 C ATOM 350 CZ PHE A 23 2.095 -3.033 -8.635 1.00 0.00 C ATOM 0 H PHE A 23 0.131 -5.814 -2.931 1.00 0.00 H new ATOM 0 HA PHE A 23 1.316 -3.460 -3.933 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.798 -5.809 -5.005 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.743 -5.087 -5.425 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.934 -4.614 -5.781 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.932 -3.677 -7.305 1.00 0.00 H new ATOM 0 HE1 PHE A 23 3.965 -3.569 -7.749 1.00 0.00 H new ATOM 0 HE2 PHE A 23 0.096 -2.627 -9.272 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.548 -2.573 -9.501 1.00 0.00 H new ATOM 360 N THR A 24 -2.001 -3.465 -3.914 1.00 0.00 N ATOM 361 CA THR A 24 -3.176 -2.608 -3.916 1.00 0.00 C ATOM 362 C THR A 24 -3.082 -1.562 -2.806 1.00 0.00 C ATOM 363 O THR A 24 -3.302 -0.374 -3.038 1.00 0.00 O ATOM 364 CB THR A 24 -4.441 -3.464 -3.765 1.00 0.00 C ATOM 365 OG1 THR A 24 -5.384 -3.137 -4.767 1.00 0.00 O ATOM 366 CG2 THR A 24 -5.133 -3.328 -2.422 1.00 0.00 C ATOM 0 H THR A 24 -2.210 -4.463 -3.876 1.00 0.00 H new ATOM 0 HA THR A 24 -3.228 -2.076 -4.866 1.00 0.00 H new ATOM 0 HB THR A 24 -4.091 -4.492 -3.857 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.184 -3.693 -4.658 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.016 -3.966 -2.402 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.449 -3.629 -1.628 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.431 -2.291 -2.270 1.00 0.00 H new ATOM 374 N SER A 25 -2.743 -2.016 -1.603 1.00 0.00 N ATOM 375 CA SER A 25 -2.607 -1.123 -0.458 1.00 0.00 C ATOM 376 C SER A 25 -1.666 0.032 -0.785 1.00 0.00 C ATOM 377 O SER A 25 -1.993 1.193 -0.558 1.00 0.00 O ATOM 378 CB SER A 25 -2.089 -1.891 0.758 1.00 0.00 C ATOM 379 OG SER A 25 -2.015 -1.054 1.899 1.00 0.00 O ATOM 0 H SER A 25 -2.557 -2.997 -1.396 1.00 0.00 H new ATOM 0 HA SER A 25 -3.591 -0.715 -0.225 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.746 -2.735 0.965 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.103 -2.301 0.540 1.00 0.00 H new ATOM 0 HG SER A 25 -1.682 -1.570 2.663 1.00 0.00 H new ATOM 385 N SER A 26 -0.499 -0.303 -1.324 1.00 0.00 N ATOM 386 CA SER A 26 0.497 0.699 -1.693 1.00 0.00 C ATOM 387 C SER A 26 -0.083 1.714 -2.675 1.00 0.00 C ATOM 388 O SER A 26 0.224 2.903 -2.604 1.00 0.00 O ATOM 389 CB SER A 26 1.723 0.022 -2.309 1.00 0.00 C ATOM 390 OG SER A 26 1.497 -0.304 -3.669 1.00 0.00 O ATOM 0 H SER A 26 -0.218 -1.264 -1.516 1.00 0.00 H new ATOM 0 HA SER A 26 0.795 1.228 -0.788 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.586 0.683 -2.229 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.962 -0.883 -1.750 1.00 0.00 H new ATOM 0 HG SER A 26 0.966 -1.126 -3.725 1.00 0.00 H new ATOM 396 N ILE A 27 -0.918 1.238 -3.591 1.00 0.00 N ATOM 397 CA ILE A 27 -1.535 2.110 -4.587 1.00 0.00 C ATOM 398 C ILE A 27 -2.510 3.098 -3.945 1.00 0.00 C ATOM 399 O ILE A 27 -2.426 4.305 -4.174 1.00 0.00 O ATOM 400 CB ILE A 27 -2.280 1.295 -5.663 1.00 0.00 C ATOM 401 CG1 ILE A 27 -1.355 0.231 -6.259 1.00 0.00 C ATOM 402 CG2 ILE A 27 -2.813 2.212 -6.755 1.00 0.00 C ATOM 403 CD1 ILE A 27 -2.090 -0.979 -6.792 1.00 0.00 C ATOM 0 H ILE A 27 -1.184 0.256 -3.666 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.724 2.667 -5.056 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.127 0.794 -5.194 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.774 0.677 -7.066 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -0.646 -0.091 -5.496 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.336 1.619 -7.505 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.503 2.935 -6.319 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.983 2.740 -7.224 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.372 -1.691 -7.199 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -2.650 -1.450 -5.984 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.779 -0.669 -7.578 1.00 0.00 H new ATOM 415 N LEU A 28 -3.440 2.576 -3.152 1.00 0.00 N ATOM 416 CA LEU A 28 -4.444 3.406 -2.486 1.00 0.00 C ATOM 417 C LEU A 28 -3.808 4.346 -1.468 1.00 0.00 C ATOM 418 O LEU A 28 -4.192 5.506 -1.358 1.00 0.00 O ATOM 419 CB LEU A 28 -5.485 2.523 -1.799 1.00 0.00 C ATOM 420 CG LEU A 28 -5.977 1.337 -2.632 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.023 0.071 -1.789 1.00 0.00 C ATOM 422 CD2 LEU A 28 -7.347 1.634 -3.225 1.00 0.00 C ATOM 0 H LEU A 28 -3.521 1.579 -2.953 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.930 4.015 -3.248 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.061 2.144 -0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.343 3.140 -1.530 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.274 1.178 -3.450 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.375 -0.760 -2.400 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.024 -0.152 -1.413 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.702 0.218 -0.949 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.681 0.780 -3.814 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.059 1.821 -2.421 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.283 2.514 -3.865 1.00 0.00 H new ATOM 434 N VAL A 29 -2.840 3.831 -0.723 1.00 0.00 N ATOM 435 CA VAL A 29 -2.144 4.604 0.289 1.00 0.00 C ATOM 436 C VAL A 29 -1.250 5.662 -0.350 1.00 0.00 C ATOM 437 O VAL A 29 -1.212 6.799 0.099 1.00 0.00 O ATOM 438 CB VAL A 29 -1.301 3.691 1.202 1.00 0.00 C ATOM 439 CG1 VAL A 29 -2.161 2.586 1.792 1.00 0.00 C ATOM 440 CG2 VAL A 29 -0.120 3.107 0.444 1.00 0.00 C ATOM 0 H VAL A 29 -2.517 2.867 -0.805 1.00 0.00 H new ATOM 0 HA VAL A 29 -2.900 5.103 0.896 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.910 4.296 2.020 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.549 1.952 2.433 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.967 3.026 2.379 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.585 1.986 0.987 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.459 2.467 1.110 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.483 2.520 -0.399 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.513 3.915 0.077 1.00 0.00 H new ATOM 450 N PHE A 30 -0.538 5.277 -1.405 1.00 0.00 N ATOM 451 CA PHE A 30 0.343 6.201 -2.115 1.00 0.00 C ATOM 452 C PHE A 30 -0.472 7.317 -2.767 1.00 0.00 C ATOM 453 O PHE A 30 -0.036 8.469 -2.857 1.00 0.00 O ATOM 454 CB PHE A 30 1.142 5.448 -3.181 1.00 0.00 C ATOM 455 CG PHE A 30 2.184 6.289 -3.858 1.00 0.00 C ATOM 456 CD1 PHE A 30 1.818 7.284 -4.750 1.00 0.00 C ATOM 457 CD2 PHE A 30 3.532 6.084 -3.605 1.00 0.00 C ATOM 458 CE1 PHE A 30 2.775 8.061 -5.376 1.00 0.00 C ATOM 459 CE2 PHE A 30 4.493 6.857 -4.228 1.00 0.00 C ATOM 460 CZ PHE A 30 4.114 7.846 -5.114 1.00 0.00 C ATOM 0 H PHE A 30 -0.553 4.332 -1.788 1.00 0.00 H new ATOM 0 HA PHE A 30 1.034 6.644 -1.398 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.626 4.587 -2.720 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.454 5.062 -3.933 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.772 7.455 -4.959 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.834 5.312 -2.913 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.476 8.834 -6.068 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.540 6.688 -4.022 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.864 8.451 -5.602 1.00 0.00 H new ATOM 470 N PHE A 31 -1.671 6.956 -3.198 1.00 0.00 N ATOM 471 CA PHE A 31 -2.592 7.894 -3.830 1.00 0.00 C ATOM 472 C PHE A 31 -3.546 8.464 -2.792 1.00 0.00 C ATOM 473 O PHE A 31 -4.194 9.486 -3.016 1.00 0.00 O ATOM 474 CB PHE A 31 -3.376 7.200 -4.946 1.00 0.00 C ATOM 475 CG PHE A 31 -3.459 8.006 -6.212 1.00 0.00 C ATOM 476 CD1 PHE A 31 -3.770 9.356 -6.170 1.00 0.00 C ATOM 477 CD2 PHE A 31 -3.226 7.413 -7.442 1.00 0.00 C ATOM 478 CE1 PHE A 31 -3.846 10.099 -7.333 1.00 0.00 C ATOM 479 CE2 PHE A 31 -3.301 8.151 -8.608 1.00 0.00 C ATOM 480 CZ PHE A 31 -3.612 9.496 -8.553 1.00 0.00 C ATOM 0 H PHE A 31 -2.035 6.006 -3.121 1.00 0.00 H new ATOM 0 HA PHE A 31 -2.017 8.710 -4.267 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -2.908 6.241 -5.166 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -4.385 6.988 -4.593 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -3.955 9.832 -5.219 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.983 6.362 -7.490 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.088 11.151 -7.288 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -3.117 7.677 -9.561 1.00 0.00 H new ATOM 0 HZ PHE A 31 -3.672 10.075 -9.463 1.00 0.00 H new ATOM 490 N GLY A 32 -3.593 7.811 -1.635 1.00 0.00 N ATOM 491 CA GLY A 32 -4.425 8.272 -0.553 1.00 0.00 C ATOM 492 C GLY A 32 -3.697 9.360 0.190 1.00 0.00 C ATOM 493 O GLY A 32 -4.279 10.352 0.631 1.00 0.00 O ATOM 0 H GLY A 32 -3.062 6.964 -1.433 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.372 8.648 -0.939 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.660 7.447 0.120 1.00 0.00 H new ATOM 497 N VAL A 33 -2.388 9.162 0.274 1.00 0.00 N ATOM 498 CA VAL A 33 -1.490 10.095 0.902 1.00 0.00 C ATOM 499 C VAL A 33 -1.263 11.283 -0.017 1.00 0.00 C ATOM 500 O VAL A 33 -1.306 12.419 0.418 1.00 0.00 O ATOM 501 CB VAL A 33 -0.143 9.430 1.197 1.00 0.00 C ATOM 502 CG1 VAL A 33 -0.306 8.257 2.150 1.00 0.00 C ATOM 503 CG2 VAL A 33 0.529 9.003 -0.092 1.00 0.00 C ATOM 0 H VAL A 33 -1.924 8.335 -0.100 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.937 10.427 1.839 1.00 0.00 H new ATOM 0 HB VAL A 33 0.499 10.161 1.689 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.667 7.805 2.341 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.733 8.608 3.089 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.969 7.516 1.704 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.485 8.532 0.135 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.110 8.293 -0.617 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.695 9.877 -0.722 1.00 0.00 H new ATOM 513 N ALA A 34 -1.026 10.988 -1.297 1.00 0.00 N ATOM 514 CA ALA A 34 -0.809 12.013 -2.307 1.00 0.00 C ATOM 515 C ALA A 34 -2.065 12.858 -2.472 1.00 0.00 C ATOM 516 O ALA A 34 -1.998 14.080 -2.606 1.00 0.00 O ATOM 517 CB ALA A 34 -0.419 11.374 -3.632 1.00 0.00 C ATOM 0 H ALA A 34 -0.980 10.035 -1.656 1.00 0.00 H new ATOM 0 HA ALA A 34 0.006 12.660 -1.983 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.260 12.152 -4.378 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.499 10.801 -3.503 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.217 10.710 -3.965 1.00 0.00 H new ATOM 523 N ALA A 35 -3.216 12.189 -2.447 1.00 0.00 N ATOM 524 CA ALA A 35 -4.497 12.867 -2.573 1.00 0.00 C ATOM 525 C ALA A 35 -4.689 13.813 -1.400 1.00 0.00 C ATOM 526 O ALA A 35 -4.830 15.025 -1.577 1.00 0.00 O ATOM 527 CB ALA A 35 -5.629 11.850 -2.635 1.00 0.00 C ATOM 0 H ALA A 35 -3.284 11.177 -2.340 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.509 13.444 -3.497 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.582 12.371 -2.729 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.485 11.198 -3.497 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.631 11.252 -1.724 1.00 0.00 H new ATOM 533 N PHE A 36 -4.656 13.254 -0.196 1.00 0.00 N ATOM 534 CA PHE A 36 -4.789 14.053 1.009 1.00 0.00 C ATOM 535 C PHE A 36 -3.602 15.002 1.117 1.00 0.00 C ATOM 536 O PHE A 36 -3.715 16.103 1.652 1.00 0.00 O ATOM 537 CB PHE A 36 -4.863 13.154 2.245 1.00 0.00 C ATOM 538 CG PHE A 36 -6.101 12.306 2.299 1.00 0.00 C ATOM 539 CD1 PHE A 36 -7.341 12.846 1.993 1.00 0.00 C ATOM 540 CD2 PHE A 36 -6.026 10.969 2.655 1.00 0.00 C ATOM 541 CE1 PHE A 36 -8.483 12.068 2.041 1.00 0.00 C ATOM 542 CE2 PHE A 36 -7.165 10.186 2.705 1.00 0.00 C ATOM 543 CZ PHE A 36 -8.394 10.737 2.398 1.00 0.00 C ATOM 0 H PHE A 36 -4.539 12.254 -0.032 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.712 14.631 0.954 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.987 12.505 2.265 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -4.819 13.776 3.139 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.416 13.887 1.714 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.068 10.534 2.896 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -9.443 12.500 1.800 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.094 9.145 2.984 1.00 0.00 H new ATOM 0 HZ PHE A 36 -9.285 10.127 2.437 1.00 0.00 H new ATOM 553 N ALA A 37 -2.462 14.565 0.582 1.00 0.00 N ATOM 554 CA ALA A 37 -1.243 15.364 0.591 1.00 0.00 C ATOM 555 C ALA A 37 -1.495 16.720 -0.055 1.00 0.00 C ATOM 556 O ALA A 37 -1.170 17.764 0.515 1.00 0.00 O ATOM 557 CB ALA A 37 -0.129 14.621 -0.135 1.00 0.00 C ATOM 0 H ALA A 37 -2.360 13.654 0.134 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.935 15.530 1.623 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.778 15.225 -0.124 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.061 13.671 0.365 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -0.428 14.435 -1.166 1.00 0.00 H new ATOM 563 N HIS A 38 -2.096 16.698 -1.239 1.00 0.00 N ATOM 564 CA HIS A 38 -2.416 17.925 -1.952 1.00 0.00 C ATOM 565 C HIS A 38 -3.532 18.661 -1.225 1.00 0.00 C ATOM 566 O HIS A 38 -3.544 19.889 -1.156 1.00 0.00 O ATOM 567 CB HIS A 38 -2.836 17.617 -3.390 1.00 0.00 C ATOM 568 CG HIS A 38 -1.721 17.089 -4.239 1.00 0.00 C ATOM 569 ND1 HIS A 38 -0.406 17.059 -3.824 1.00 0.00 N ATOM 570 CD2 HIS A 38 -1.731 16.566 -5.489 1.00 0.00 C ATOM 571 CE1 HIS A 38 0.345 16.543 -4.781 1.00 0.00 C ATOM 572 NE2 HIS A 38 -0.435 16.236 -5.800 1.00 0.00 N ATOM 0 H HIS A 38 -2.371 15.844 -1.724 1.00 0.00 H new ATOM 0 HA HIS A 38 -1.528 18.557 -1.983 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -3.647 16.889 -3.375 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -3.231 18.524 -3.847 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -2.596 16.434 -6.122 1.00 0.00 H new ATOM 0 HE1 HIS A 38 1.414 16.397 -4.737 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.125 15.820 -6.678 1.00 0.00 H new ATOM 581 N LEU A 39 -4.462 17.894 -0.668 1.00 0.00 N ATOM 582 CA LEU A 39 -5.576 18.467 0.076 1.00 0.00 C ATOM 583 C LEU A 39 -5.094 19.062 1.400 1.00 0.00 C ATOM 584 O LEU A 39 -5.785 19.874 2.015 1.00 0.00 O ATOM 585 CB LEU A 39 -6.644 17.401 0.337 1.00 0.00 C ATOM 586 CG LEU A 39 -8.086 17.866 0.129 1.00 0.00 C ATOM 587 CD1 LEU A 39 -8.360 18.110 -1.348 1.00 0.00 C ATOM 588 CD2 LEU A 39 -9.060 16.842 0.691 1.00 0.00 C ATOM 0 H LEU A 39 -4.466 16.875 -0.718 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.012 19.266 -0.523 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.454 16.550 -0.318 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.537 17.045 1.362 1.00 0.00 H new ATOM 0 HG LEU A 39 -8.227 18.805 0.664 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.391 18.440 -1.477 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -7.683 18.878 -1.721 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -8.203 17.186 -1.905 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -10.082 17.188 0.535 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -8.918 15.888 0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.879 16.715 1.758 1.00 0.00 H new ATOM 600 N LEU A 40 -3.906 18.644 1.837 1.00 0.00 N ATOM 601 CA LEU A 40 -3.332 19.126 3.089 1.00 0.00 C ATOM 602 C LEU A 40 -2.389 20.305 2.857 1.00 0.00 C ATOM 603 O LEU A 40 -2.095 21.062 3.781 1.00 0.00 O ATOM 604 CB LEU A 40 -2.578 17.996 3.795 1.00 0.00 C ATOM 605 CG LEU A 40 -3.446 16.827 4.267 1.00 0.00 C ATOM 606 CD1 LEU A 40 -2.702 15.509 4.106 1.00 0.00 C ATOM 607 CD2 LEU A 40 -3.869 17.028 5.713 1.00 0.00 C ATOM 0 H LEU A 40 -3.323 17.971 1.340 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.154 19.466 3.719 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.816 17.611 3.118 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.057 18.412 4.657 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.342 16.792 3.648 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.335 14.690 4.447 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.449 15.360 3.056 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.788 15.532 4.700 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -4.485 16.188 6.032 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -2.984 17.089 6.346 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.442 17.951 5.800 1.00 0.00 H new ATOM 619 N VAL A 41 -1.912 20.458 1.623 1.00 0.00 N ATOM 620 CA VAL A 41 -0.999 21.548 1.293 1.00 0.00 C ATOM 621 C VAL A 41 -1.686 22.911 1.405 1.00 0.00 C ATOM 622 O VAL A 41 -1.024 23.949 1.395 1.00 0.00 O ATOM 623 CB VAL A 41 -0.408 21.388 -0.125 1.00 0.00 C ATOM 624 CG1 VAL A 41 -1.474 21.602 -1.190 1.00 0.00 C ATOM 625 CG2 VAL A 41 0.757 22.346 -0.325 1.00 0.00 C ATOM 0 H VAL A 41 -2.141 19.845 0.841 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.187 21.501 2.019 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.038 20.368 -0.226 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.030 21.483 -2.178 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.271 20.869 -1.060 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.886 22.607 -1.096 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.163 22.221 -1.329 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.410 23.372 -0.199 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.534 22.133 0.409 1.00 0.00 H new