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= -0.0933 X(o=-0.093,f=-0.18) 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 29:sc= 0.0339 USER MOD Single : A 38 HIS : no HD1:sc= -1.49 X(o=-1.5,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 137 N GLY A 10 -4.754 -23.367 -0.804 1.00 0.00 N ATOM 138 CA GLY A 10 -5.124 -22.240 0.027 1.00 0.00 C ATOM 139 C GLY A 10 -3.913 -21.575 0.650 1.00 0.00 C ATOM 140 O GLY A 10 -3.929 -20.378 0.935 1.00 0.00 O ATOM 0 HA2 GLY A 10 -5.670 -21.511 -0.572 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.799 -22.576 0.814 1.00 0.00 H new ATOM 144 N ILE A 11 -2.854 -22.357 0.858 1.00 0.00 N ATOM 145 CA ILE A 11 -1.627 -21.834 1.445 1.00 0.00 C ATOM 146 C ILE A 11 -0.829 -21.040 0.417 1.00 0.00 C ATOM 147 O ILE A 11 -0.500 -19.874 0.638 1.00 0.00 O ATOM 148 CB ILE A 11 -0.742 -22.966 2.002 1.00 0.00 C ATOM 149 CG1 ILE A 11 -1.570 -23.903 2.884 1.00 0.00 C ATOM 150 CG2 ILE A 11 0.427 -22.389 2.784 1.00 0.00 C ATOM 151 CD1 ILE A 11 -0.774 -25.057 3.454 1.00 0.00 C ATOM 0 H ILE A 11 -2.824 -23.350 0.629 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.920 -21.178 2.265 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.345 -23.541 1.166 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.002 -23.330 3.704 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.401 -24.299 2.300 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.042 -23.201 3.171 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.028 -21.759 2.128 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.050 -21.792 3.615 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.425 -25.679 4.068 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.364 -25.654 2.639 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.041 -24.670 4.065 1.00 0.00 H new ATOM 163 N THR A 12 -0.527 -21.677 -0.709 1.00 0.00 N ATOM 164 CA THR A 12 0.225 -21.028 -1.775 1.00 0.00 C ATOM 165 C THR A 12 -0.561 -19.856 -2.352 1.00 0.00 C ATOM 166 O THR A 12 -0.054 -18.737 -2.440 1.00 0.00 O ATOM 167 CB THR A 12 0.554 -22.032 -2.881 1.00 0.00 C ATOM 168 OG1 THR A 12 1.065 -23.234 -2.331 1.00 0.00 O ATOM 169 CG2 THR A 12 1.569 -21.516 -3.877 1.00 0.00 C ATOM 0 H THR A 12 -0.792 -22.642 -0.907 1.00 0.00 H new ATOM 0 HA THR A 12 1.156 -20.648 -1.353 1.00 0.00 H new ATOM 0 HB THR A 12 -0.387 -22.204 -3.403 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.268 -23.864 -3.054 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.756 -22.278 -4.634 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.184 -20.616 -4.356 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.500 -21.282 -3.360 1.00 0.00 H new ATOM 177 N GLU A 13 -1.805 -20.120 -2.741 1.00 0.00 N ATOM 178 CA GLU A 13 -2.665 -19.086 -3.306 1.00 0.00 C ATOM 179 C GLU A 13 -3.065 -18.067 -2.242 1.00 0.00 C ATOM 180 O GLU A 13 -3.401 -16.926 -2.558 1.00 0.00 O ATOM 181 CB GLU A 13 -3.917 -19.715 -3.922 1.00 0.00 C ATOM 182 CG GLU A 13 -4.488 -18.920 -5.084 1.00 0.00 C ATOM 183 CD GLU A 13 -6.003 -18.869 -5.067 1.00 0.00 C ATOM 184 OE1 GLU A 13 -6.575 -18.563 -4.000 1.00 0.00 O ATOM 185 OE2 GLU A 13 -6.618 -19.136 -6.121 1.00 0.00 O ATOM 0 H GLU A 13 -2.239 -21.041 -2.675 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.105 -18.569 -4.085 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.677 -20.722 -4.264 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -4.681 -19.814 -3.151 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -4.094 -17.904 -5.053 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -4.154 -19.363 -6.022 1.00 0.00 H new ATOM 192 N GLY A 14 -3.023 -18.485 -0.981 1.00 0.00 N ATOM 193 CA GLY A 14 -3.380 -17.594 0.108 1.00 0.00 C ATOM 194 C GLY A 14 -2.317 -16.545 0.363 1.00 0.00 C ATOM 195 O GLY A 14 -2.595 -15.346 0.320 1.00 0.00 O ATOM 0 H GLY A 14 -2.748 -19.424 -0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.325 -17.102 -0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.537 -18.177 1.015 1.00 0.00 H new ATOM 199 N GLU A 15 -1.095 -16.997 0.619 1.00 0.00 N ATOM 200 CA GLU A 15 0.017 -16.089 0.870 1.00 0.00 C ATOM 201 C GLU A 15 0.290 -15.244 -0.365 1.00 0.00 C ATOM 202 O GLU A 15 0.504 -14.034 -0.272 1.00 0.00 O ATOM 203 CB GLU A 15 1.272 -16.875 1.257 1.00 0.00 C ATOM 204 CG GLU A 15 1.721 -17.864 0.194 1.00 0.00 C ATOM 205 CD GLU A 15 2.537 -19.005 0.769 1.00 0.00 C ATOM 206 OE1 GLU A 15 2.026 -19.709 1.664 1.00 0.00 O ATOM 207 OE2 GLU A 15 3.689 -19.194 0.323 1.00 0.00 O ATOM 0 H GLU A 15 -0.849 -17.986 0.658 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.250 -15.432 1.697 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.083 -16.174 1.455 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.082 -17.413 2.185 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.846 -18.268 -0.314 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.313 -17.341 -0.557 1.00 0.00 H new ATOM 214 N ALA A 16 0.269 -15.891 -1.527 1.00 0.00 N ATOM 215 CA ALA A 16 0.498 -15.205 -2.790 1.00 0.00 C ATOM 216 C ALA A 16 -0.530 -14.100 -2.989 1.00 0.00 C ATOM 217 O ALA A 16 -0.192 -12.973 -3.355 1.00 0.00 O ATOM 218 CB ALA A 16 0.444 -16.197 -3.940 1.00 0.00 C ATOM 0 H ALA A 16 0.095 -16.892 -1.618 1.00 0.00 H new ATOM 0 HA ALA A 16 1.489 -14.751 -2.768 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.617 -15.674 -4.880 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.213 -16.957 -3.801 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.536 -16.673 -3.964 1.00 0.00 H new ATOM 224 N LYS A 17 -1.792 -14.433 -2.734 1.00 0.00 N ATOM 225 CA LYS A 17 -2.881 -13.477 -2.872 1.00 0.00 C ATOM 226 C LYS A 17 -2.687 -12.304 -1.919 1.00 0.00 C ATOM 227 O LYS A 17 -3.049 -11.169 -2.231 1.00 0.00 O ATOM 228 CB LYS A 17 -4.220 -14.161 -2.591 1.00 0.00 C ATOM 229 CG LYS A 17 -5.423 -13.255 -2.802 1.00 0.00 C ATOM 230 CD LYS A 17 -5.907 -12.657 -1.491 1.00 0.00 C ATOM 231 CE LYS A 17 -6.856 -13.598 -0.766 1.00 0.00 C ATOM 232 NZ LYS A 17 -6.739 -13.475 0.714 1.00 0.00 N ATOM 0 H LYS A 17 -2.084 -15.362 -2.430 1.00 0.00 H new ATOM 0 HA LYS A 17 -2.881 -13.099 -3.894 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.315 -15.034 -3.237 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.225 -14.523 -1.563 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.160 -12.454 -3.493 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.231 -13.823 -3.264 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.052 -12.438 -0.852 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.410 -11.710 -1.686 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.881 -13.383 -1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.645 -14.625 -1.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.402 -14.133 1.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.768 -13.705 1.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.965 -12.501 1.000 1.00 0.00 H new ATOM 246 N GLU A 18 -2.112 -12.588 -0.754 1.00 0.00 N ATOM 247 CA GLU A 18 -1.865 -11.560 0.248 1.00 0.00 C ATOM 248 C GLU A 18 -0.835 -10.554 -0.251 1.00 0.00 C ATOM 249 O GLU A 18 -1.099 -9.359 -0.304 1.00 0.00 O ATOM 250 CB GLU A 18 -1.385 -12.195 1.555 1.00 0.00 C ATOM 251 CG GLU A 18 -1.917 -11.501 2.799 1.00 0.00 C ATOM 252 CD GLU A 18 -0.962 -10.455 3.336 1.00 0.00 C ATOM 253 OE1 GLU A 18 0.263 -10.697 3.303 1.00 0.00 O ATOM 254 OE2 GLU A 18 -1.437 -9.393 3.791 1.00 0.00 O ATOM 0 H GLU A 18 -1.809 -13.523 -0.482 1.00 0.00 H new ATOM 0 HA GLU A 18 -2.802 -11.034 0.432 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.690 -13.241 1.574 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.295 -12.180 1.578 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.873 -11.030 2.567 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.107 -12.245 3.572 1.00 0.00 H new ATOM 261 N PHE A 19 0.341 -11.052 -0.616 1.00 0.00 N ATOM 262 CA PHE A 19 1.418 -10.201 -1.109 1.00 0.00 C ATOM 263 C PHE A 19 0.968 -9.387 -2.320 1.00 0.00 C ATOM 264 O PHE A 19 1.399 -8.249 -2.509 1.00 0.00 O ATOM 265 CB PHE A 19 2.636 -11.052 -1.478 1.00 0.00 C ATOM 266 CG PHE A 19 3.735 -11.000 -0.455 1.00 0.00 C ATOM 267 CD1 PHE A 19 3.465 -11.233 0.884 1.00 0.00 C ATOM 268 CD2 PHE A 19 5.038 -10.719 -0.833 1.00 0.00 C ATOM 269 CE1 PHE A 19 4.473 -11.187 1.827 1.00 0.00 C ATOM 270 CE2 PHE A 19 6.051 -10.671 0.106 1.00 0.00 C ATOM 271 CZ PHE A 19 5.768 -10.905 1.437 1.00 0.00 C ATOM 0 H PHE A 19 0.573 -12.044 -0.580 1.00 0.00 H new ATOM 0 HA PHE A 19 1.690 -9.508 -0.313 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.320 -12.087 -1.608 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.028 -10.715 -2.438 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.454 -11.453 1.194 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.265 -10.535 -1.873 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.249 -11.371 2.867 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.063 -10.451 -0.201 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.558 -10.868 2.172 1.00 0.00 H new ATOM 281 N HIS A 20 0.098 -9.973 -3.135 1.00 0.00 N ATOM 282 CA HIS A 20 -0.407 -9.294 -4.323 1.00 0.00 C ATOM 283 C HIS A 20 -1.354 -8.159 -3.941 1.00 0.00 C ATOM 284 O HIS A 20 -1.134 -7.002 -4.307 1.00 0.00 O ATOM 285 CB HIS A 20 -1.125 -10.287 -5.239 1.00 0.00 C ATOM 286 CG HIS A 20 -0.207 -11.275 -5.887 1.00 0.00 C ATOM 287 ND1 HIS A 20 1.139 -11.039 -6.077 1.00 0.00 N ATOM 288 CD2 HIS A 20 -0.445 -12.508 -6.392 1.00 0.00 C ATOM 289 CE1 HIS A 20 1.688 -12.084 -6.671 1.00 0.00 C ATOM 290 NE2 HIS A 20 0.748 -12.989 -6.873 1.00 0.00 N ATOM 0 H HIS A 20 -0.271 -10.914 -2.996 1.00 0.00 H new ATOM 0 HA HIS A 20 0.444 -8.869 -4.856 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.875 -10.826 -4.660 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.657 -9.735 -6.014 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.396 -13.019 -6.413 1.00 0.00 H new ATOM 0 HE1 HIS A 20 2.728 -12.181 -6.945 1.00 0.00 H new ATOM 0 HE2 HIS A 20 0.886 -13.898 -7.315 1.00 0.00 H new ATOM 299 N LYS A 21 -2.409 -8.497 -3.206 1.00 0.00 N ATOM 300 CA LYS A 21 -3.392 -7.509 -2.775 1.00 0.00 C ATOM 301 C LYS A 21 -2.733 -6.397 -1.964 1.00 0.00 C ATOM 302 O LYS A 21 -2.958 -5.215 -2.218 1.00 0.00 O ATOM 303 CB LYS A 21 -4.491 -8.179 -1.948 1.00 0.00 C ATOM 304 CG LYS A 21 -5.891 -7.688 -2.284 1.00 0.00 C ATOM 305 CD LYS A 21 -6.309 -8.117 -3.681 1.00 0.00 C ATOM 306 CE LYS A 21 -7.695 -7.599 -4.031 1.00 0.00 C ATOM 307 NZ LYS A 21 -7.910 -7.537 -5.504 1.00 0.00 N ATOM 0 H LYS A 21 -2.605 -9.449 -2.896 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.836 -7.066 -3.666 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.446 -9.257 -2.104 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.297 -8.002 -0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.600 -8.079 -1.554 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.924 -6.601 -2.210 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.586 -7.746 -4.408 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.298 -9.205 -3.747 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.448 -8.246 -3.581 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.830 -6.606 -3.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.866 -7.179 -5.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.207 -6.900 -5.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.806 -8.489 -5.910 1.00 0.00 H new ATOM 321 N ILE A 22 -1.918 -6.784 -0.988 1.00 0.00 N ATOM 322 CA ILE A 22 -1.227 -5.824 -0.143 1.00 0.00 C ATOM 323 C ILE A 22 -0.324 -4.918 -0.973 1.00 0.00 C ATOM 324 O ILE A 22 -0.194 -3.726 -0.695 1.00 0.00 O ATOM 325 CB ILE A 22 -0.393 -6.536 0.945 1.00 0.00 C ATOM 326 CG1 ILE A 22 0.859 -7.185 0.346 1.00 0.00 C ATOM 327 CG2 ILE A 22 -1.239 -7.573 1.671 1.00 0.00 C ATOM 328 CD1 ILE A 22 1.766 -7.809 1.385 1.00 0.00 C ATOM 0 H ILE A 22 -1.721 -7.760 -0.764 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.987 -5.214 0.345 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.068 -5.786 1.666 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.556 -7.950 -0.369 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.419 -6.433 -0.210 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.636 -8.065 2.434 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.091 -7.082 2.142 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.597 -8.315 0.957 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.633 -8.250 0.893 1.00 0.00 H new ATOM 0 HD12 ILE A 22 2.097 -7.043 2.086 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.222 -8.584 1.925 1.00 0.00 H new ATOM 340 N PHE A 23 0.293 -5.495 -2.000 1.00 0.00 N ATOM 341 CA PHE A 23 1.178 -4.742 -2.880 1.00 0.00 C ATOM 342 C PHE A 23 0.408 -3.634 -3.588 1.00 0.00 C ATOM 343 O PHE A 23 0.664 -2.448 -3.376 1.00 0.00 O ATOM 344 CB PHE A 23 1.824 -5.672 -3.910 1.00 0.00 C ATOM 345 CG PHE A 23 3.242 -6.042 -3.579 1.00 0.00 C ATOM 346 CD1 PHE A 23 3.564 -6.567 -2.338 1.00 0.00 C ATOM 347 CD2 PHE A 23 4.253 -5.867 -4.511 1.00 0.00 C ATOM 348 CE1 PHE A 23 4.867 -6.908 -2.030 1.00 0.00 C ATOM 349 CE2 PHE A 23 5.558 -6.206 -4.209 1.00 0.00 C ATOM 350 CZ PHE A 23 5.866 -6.727 -2.967 1.00 0.00 C ATOM 0 H PHE A 23 0.196 -6.481 -2.242 1.00 0.00 H new ATOM 0 HA PHE A 23 1.963 -4.291 -2.273 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.229 -6.582 -3.990 1.00 0.00 H new ATOM 0 HB3 PHE A 23 1.802 -5.190 -4.887 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.787 -6.712 -1.602 1.00 0.00 H new ATOM 0 HD2 PHE A 23 4.018 -5.461 -5.484 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.104 -7.315 -1.058 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.337 -6.064 -4.943 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.886 -6.992 -2.729 1.00 0.00 H new ATOM 360 N THR A 24 -0.541 -4.031 -4.430 1.00 0.00 N ATOM 361 CA THR A 24 -1.355 -3.077 -5.170 1.00 0.00 C ATOM 362 C THR A 24 -2.013 -2.074 -4.221 1.00 0.00 C ATOM 363 O THR A 24 -1.962 -0.864 -4.445 1.00 0.00 O ATOM 364 CB THR A 24 -2.409 -3.834 -5.993 1.00 0.00 C ATOM 365 OG1 THR A 24 -2.397 -3.393 -7.336 1.00 0.00 O ATOM 366 CG2 THR A 24 -3.827 -3.696 -5.475 1.00 0.00 C ATOM 0 H THR A 24 -0.764 -5.009 -4.616 1.00 0.00 H new ATOM 0 HA THR A 24 -0.716 -2.513 -5.850 1.00 0.00 H new ATOM 0 HB THR A 24 -2.127 -4.883 -5.908 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.072 -3.885 -7.848 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.505 -4.261 -6.115 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.882 -4.082 -4.457 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.116 -2.645 -5.480 1.00 0.00 H new ATOM 374 N SER A 25 -2.627 -2.590 -3.161 1.00 0.00 N ATOM 375 CA SER A 25 -3.293 -1.750 -2.172 1.00 0.00 C ATOM 376 C SER A 25 -2.348 -0.683 -1.628 1.00 0.00 C ATOM 377 O SER A 25 -2.669 0.504 -1.638 1.00 0.00 O ATOM 378 CB SER A 25 -3.827 -2.607 -1.022 1.00 0.00 C ATOM 379 OG SER A 25 -4.834 -1.922 -0.299 1.00 0.00 O ATOM 0 H SER A 25 -2.677 -3.590 -2.965 1.00 0.00 H new ATOM 0 HA SER A 25 -4.127 -1.250 -2.665 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.229 -3.540 -1.416 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.009 -2.871 -0.351 1.00 0.00 H new ATOM 0 HG SER A 25 -5.159 -2.492 0.429 1.00 0.00 H new ATOM 385 N SER A 26 -1.185 -1.113 -1.148 1.00 0.00 N ATOM 386 CA SER A 26 -0.195 -0.196 -0.593 1.00 0.00 C ATOM 387 C SER A 26 0.188 0.886 -1.600 1.00 0.00 C ATOM 388 O SER A 26 0.414 2.037 -1.229 1.00 0.00 O ATOM 389 CB SER A 26 1.054 -0.962 -0.150 1.00 0.00 C ATOM 390 OG SER A 26 1.449 -1.907 -1.129 1.00 0.00 O ATOM 0 H SER A 26 -0.905 -2.094 -1.132 1.00 0.00 H new ATOM 0 HA SER A 26 -0.644 0.289 0.274 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.868 -0.261 0.032 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.856 -1.472 0.793 1.00 0.00 H new ATOM 0 HG SER A 26 1.176 -1.592 -2.016 1.00 0.00 H new ATOM 396 N ILE A 27 0.264 0.512 -2.872 1.00 0.00 N ATOM 397 CA ILE A 27 0.625 1.458 -3.924 1.00 0.00 C ATOM 398 C ILE A 27 -0.435 2.548 -4.090 1.00 0.00 C ATOM 399 O ILE A 27 -0.136 3.738 -3.985 1.00 0.00 O ATOM 400 CB ILE A 27 0.830 0.743 -5.275 1.00 0.00 C ATOM 401 CG1 ILE A 27 1.867 -0.373 -5.133 1.00 0.00 C ATOM 402 CG2 ILE A 27 1.260 1.736 -6.346 1.00 0.00 C ATOM 403 CD1 ILE A 27 1.625 -1.545 -6.059 1.00 0.00 C ATOM 0 H ILE A 27 0.081 -0.436 -3.200 1.00 0.00 H new ATOM 0 HA ILE A 27 1.563 1.921 -3.617 1.00 0.00 H new ATOM 0 HB ILE A 27 -0.118 0.300 -5.579 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.858 0.036 -5.329 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.867 -0.729 -4.103 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.400 1.213 -7.292 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.491 2.500 -6.464 1.00 0.00 H new ATOM 0 HG23 ILE A 27 2.197 2.207 -6.050 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.398 -2.297 -5.903 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.648 -1.980 -5.848 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.654 -1.203 -7.094 1.00 0.00 H new ATOM 415 N LEU A 28 -1.668 2.132 -4.365 1.00 0.00 N ATOM 416 CA LEU A 28 -2.769 3.072 -4.563 1.00 0.00 C ATOM 417 C LEU A 28 -3.043 3.889 -3.304 1.00 0.00 C ATOM 418 O LEU A 28 -3.262 5.096 -3.375 1.00 0.00 O ATOM 419 CB LEU A 28 -4.032 2.320 -4.981 1.00 0.00 C ATOM 420 CG LEU A 28 -3.825 1.274 -6.081 1.00 0.00 C ATOM 421 CD1 LEU A 28 -4.376 -0.076 -5.649 1.00 0.00 C ATOM 422 CD2 LEU A 28 -4.476 1.727 -7.379 1.00 0.00 C ATOM 0 H LEU A 28 -1.931 1.151 -4.456 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.478 3.763 -5.354 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.450 1.826 -4.104 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.772 3.044 -5.322 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.754 1.167 -6.253 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.219 -0.805 -6.444 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.862 -0.407 -4.747 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.443 0.015 -5.446 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.318 0.971 -8.148 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.545 1.866 -7.221 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.031 2.669 -7.700 1.00 0.00 H new ATOM 434 N VAL A 29 -3.032 3.223 -2.159 1.00 0.00 N ATOM 435 CA VAL A 29 -3.279 3.879 -0.887 1.00 0.00 C ATOM 436 C VAL A 29 -2.141 4.832 -0.536 1.00 0.00 C ATOM 437 O VAL A 29 -2.375 5.932 -0.041 1.00 0.00 O ATOM 438 CB VAL A 29 -3.466 2.848 0.244 1.00 0.00 C ATOM 439 CG1 VAL A 29 -4.533 1.832 -0.132 1.00 0.00 C ATOM 440 CG2 VAL A 29 -2.153 2.154 0.571 1.00 0.00 C ATOM 0 H VAL A 29 -2.853 2.221 -2.087 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.200 4.453 -0.989 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.796 3.379 1.137 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.652 1.112 0.678 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.479 2.345 -0.303 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.234 1.310 -1.041 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -2.313 1.432 1.372 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.784 1.637 -0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.420 2.894 0.891 1.00 0.00 H new ATOM 450 N PHE A 30 -0.909 4.408 -0.808 1.00 0.00 N ATOM 451 CA PHE A 30 0.258 5.240 -0.535 1.00 0.00 C ATOM 452 C PHE A 30 0.163 6.531 -1.337 1.00 0.00 C ATOM 453 O PHE A 30 -0.089 7.603 -0.786 1.00 0.00 O ATOM 454 CB PHE A 30 1.547 4.494 -0.888 1.00 0.00 C ATOM 455 CG PHE A 30 2.791 5.318 -0.709 1.00 0.00 C ATOM 456 CD1 PHE A 30 3.215 5.688 0.558 1.00 0.00 C ATOM 457 CD2 PHE A 30 3.533 5.724 -1.806 1.00 0.00 C ATOM 458 CE1 PHE A 30 4.357 6.446 0.725 1.00 0.00 C ATOM 459 CE2 PHE A 30 4.677 6.483 -1.644 1.00 0.00 C ATOM 460 CZ PHE A 30 5.089 6.844 -0.376 1.00 0.00 C ATOM 0 H PHE A 30 -0.694 3.498 -1.215 1.00 0.00 H new ATOM 0 HA PHE A 30 0.281 5.476 0.529 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.621 3.601 -0.267 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.490 4.159 -1.924 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.646 5.380 1.423 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.214 5.444 -2.799 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.678 6.728 1.717 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.247 6.793 -2.507 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.982 7.437 -0.246 1.00 0.00 H new ATOM 470 N PHE A 31 0.342 6.413 -2.649 1.00 0.00 N ATOM 471 CA PHE A 31 0.251 7.561 -3.538 1.00 0.00 C ATOM 472 C PHE A 31 -1.127 8.198 -3.423 1.00 0.00 C ATOM 473 O PHE A 31 -1.281 9.410 -3.571 1.00 0.00 O ATOM 474 CB PHE A 31 0.504 7.133 -4.982 1.00 0.00 C ATOM 475 CG PHE A 31 1.187 8.182 -5.813 1.00 0.00 C ATOM 476 CD1 PHE A 31 2.303 8.848 -5.331 1.00 0.00 C ATOM 477 CD2 PHE A 31 0.713 8.503 -7.074 1.00 0.00 C ATOM 478 CE1 PHE A 31 2.933 9.814 -6.092 1.00 0.00 C ATOM 479 CE2 PHE A 31 1.339 9.468 -7.840 1.00 0.00 C ATOM 480 CZ PHE A 31 2.450 10.124 -7.349 1.00 0.00 C ATOM 0 H PHE A 31 0.551 5.532 -3.118 1.00 0.00 H new ATOM 0 HA PHE A 31 1.008 8.289 -3.248 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.113 6.229 -4.982 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.448 6.876 -5.447 1.00 0.00 H new ATOM 0 HD1 PHE A 31 2.685 8.609 -4.349 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.156 7.993 -7.463 1.00 0.00 H new ATOM 0 HE1 PHE A 31 3.802 10.326 -5.705 1.00 0.00 H new ATOM 0 HE2 PHE A 31 0.959 9.709 -8.822 1.00 0.00 H new ATOM 0 HZ PHE A 31 2.941 10.878 -7.946 1.00 0.00 H new ATOM 490 N GLY A 32 -2.127 7.365 -3.143 1.00 0.00 N ATOM 491 CA GLY A 32 -3.483 7.852 -2.993 1.00 0.00 C ATOM 492 C GLY A 32 -3.582 8.892 -1.897 1.00 0.00 C ATOM 493 O GLY A 32 -4.131 9.982 -2.099 1.00 0.00 O ATOM 0 H GLY A 32 -2.019 6.359 -3.018 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.822 8.282 -3.935 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.147 7.018 -2.766 1.00 0.00 H new ATOM 497 N VAL A 33 -3.024 8.558 -0.737 1.00 0.00 N ATOM 498 CA VAL A 33 -3.019 9.434 0.391 1.00 0.00 C ATOM 499 C VAL A 33 -2.098 10.613 0.113 1.00 0.00 C ATOM 500 O VAL A 33 -2.531 11.750 0.079 1.00 0.00 O ATOM 501 CB VAL A 33 -2.560 8.628 1.623 1.00 0.00 C ATOM 502 CG1 VAL A 33 -1.429 9.298 2.366 1.00 0.00 C ATOM 503 CG2 VAL A 33 -3.732 8.359 2.530 1.00 0.00 C ATOM 0 H VAL A 33 -2.564 7.663 -0.570 1.00 0.00 H new ATOM 0 HA VAL A 33 -4.015 9.834 0.583 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.165 7.677 1.266 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.145 8.688 3.224 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -0.573 9.410 1.701 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.751 10.281 2.710 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.398 7.789 3.397 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.161 9.305 2.861 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.487 7.788 1.990 1.00 0.00 H new ATOM 513 N ALA A 34 -0.832 10.322 -0.116 1.00 0.00 N ATOM 514 CA ALA A 34 0.146 11.359 -0.419 1.00 0.00 C ATOM 515 C ALA A 34 -0.410 12.323 -1.464 1.00 0.00 C ATOM 516 O ALA A 34 -0.133 13.522 -1.431 1.00 0.00 O ATOM 517 CB ALA A 34 1.438 10.725 -0.913 1.00 0.00 C ATOM 0 H ALA A 34 -0.452 9.375 -0.099 1.00 0.00 H new ATOM 0 HA ALA A 34 0.357 11.922 0.490 1.00 0.00 H new ATOM 0 HB1 ALA A 34 2.164 11.506 -1.137 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.839 10.068 -0.141 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.238 10.146 -1.815 1.00 0.00 H new ATOM 523 N ALA A 35 -1.214 11.788 -2.378 1.00 0.00 N ATOM 524 CA ALA A 35 -1.833 12.589 -3.425 1.00 0.00 C ATOM 525 C ALA A 35 -2.833 13.582 -2.839 1.00 0.00 C ATOM 526 O ALA A 35 -2.537 14.771 -2.707 1.00 0.00 O ATOM 527 CB ALA A 35 -2.515 11.690 -4.446 1.00 0.00 C ATOM 0 H ALA A 35 -1.452 10.797 -2.413 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.048 13.156 -3.925 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.973 12.303 -5.222 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.777 11.026 -4.896 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.284 11.096 -3.952 1.00 0.00 H new ATOM 533 N PHE A 36 -4.020 13.089 -2.486 1.00 0.00 N ATOM 534 CA PHE A 36 -5.061 13.944 -1.914 1.00 0.00 C ATOM 535 C PHE A 36 -4.559 14.628 -0.645 1.00 0.00 C ATOM 536 O PHE A 36 -4.754 15.827 -0.450 1.00 0.00 O ATOM 537 CB PHE A 36 -6.313 13.120 -1.604 1.00 0.00 C ATOM 538 CG PHE A 36 -7.455 13.940 -1.077 1.00 0.00 C ATOM 539 CD1 PHE A 36 -7.812 15.130 -1.692 1.00 0.00 C ATOM 540 CD2 PHE A 36 -8.174 13.521 0.030 1.00 0.00 C ATOM 541 CE1 PHE A 36 -8.862 15.887 -1.210 1.00 0.00 C ATOM 542 CE2 PHE A 36 -9.226 14.273 0.517 1.00 0.00 C ATOM 543 CZ PHE A 36 -9.571 15.458 -0.105 1.00 0.00 C ATOM 0 H PHE A 36 -4.284 12.109 -2.585 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.314 14.711 -2.646 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.633 12.606 -2.510 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.061 12.351 -0.874 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.263 15.469 -2.558 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.909 12.595 0.519 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -9.128 16.814 -1.697 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -9.778 13.935 1.382 1.00 0.00 H new ATOM 0 HZ PHE A 36 -10.394 16.048 0.272 1.00 0.00 H new ATOM 553 N ALA A 37 -3.913 13.845 0.209 1.00 0.00 N ATOM 554 CA ALA A 37 -3.366 14.336 1.471 1.00 0.00 C ATOM 555 C ALA A 37 -2.511 15.584 1.264 1.00 0.00 C ATOM 556 O ALA A 37 -2.635 16.560 2.003 1.00 0.00 O ATOM 557 CB ALA A 37 -2.542 13.241 2.140 1.00 0.00 C ATOM 0 H ALA A 37 -3.752 12.851 0.048 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.201 14.609 2.116 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.137 13.614 3.081 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.176 12.376 2.335 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.723 12.949 1.483 1.00 0.00 H new ATOM 563 N HIS A 38 -1.642 15.549 0.257 1.00 0.00 N ATOM 564 CA HIS A 38 -0.773 16.683 -0.033 1.00 0.00 C ATOM 565 C HIS A 38 -1.571 17.850 -0.606 1.00 0.00 C ATOM 566 O HIS A 38 -1.346 19.006 -0.248 1.00 0.00 O ATOM 567 CB HIS A 38 0.328 16.277 -1.015 1.00 0.00 C ATOM 568 CG HIS A 38 1.428 15.480 -0.386 1.00 0.00 C ATOM 569 ND1 HIS A 38 2.612 15.189 -1.032 1.00 0.00 N ATOM 570 CD2 HIS A 38 1.521 14.910 0.839 1.00 0.00 C ATOM 571 CE1 HIS A 38 3.383 14.474 -0.233 1.00 0.00 C ATOM 572 NE2 HIS A 38 2.745 14.293 0.909 1.00 0.00 N ATOM 0 H HIS A 38 -1.522 14.752 -0.368 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.316 17.001 0.904 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.114 15.695 -1.824 1.00 0.00 H new ATOM 0 HB3 HIS A 38 0.752 17.175 -1.464 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.772 14.936 1.616 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.368 14.101 -0.473 1.00 0.00 H new ATOM 0 HE2 HIS A 38 3.104 13.778 1.713 1.00 0.00 H new ATOM 581 N LEU A 39 -2.494 17.541 -1.508 1.00 0.00 N ATOM 582 CA LEU A 39 -3.319 18.565 -2.142 1.00 0.00 C ATOM 583 C LEU A 39 -4.353 19.151 -1.181 1.00 0.00 C ATOM 584 O LEU A 39 -4.884 20.235 -1.424 1.00 0.00 O ATOM 585 CB LEU A 39 -4.024 17.985 -3.370 1.00 0.00 C ATOM 586 CG LEU A 39 -3.207 18.020 -4.662 1.00 0.00 C ATOM 587 CD1 LEU A 39 -2.206 16.876 -4.692 1.00 0.00 C ATOM 588 CD2 LEU A 39 -4.126 17.959 -5.874 1.00 0.00 C ATOM 0 H LEU A 39 -2.691 16.589 -1.818 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.655 19.374 -2.445 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.297 16.951 -3.159 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.952 18.534 -3.530 1.00 0.00 H new ATOM 0 HG LEU A 39 -2.655 18.959 -4.695 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.634 16.917 -5.619 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -1.528 16.963 -3.843 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -2.737 15.926 -4.636 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -3.529 17.985 -6.785 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -4.705 17.036 -5.846 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -4.804 18.813 -5.860 1.00 0.00 H new ATOM 600 N LEU A 40 -4.654 18.434 -0.099 1.00 0.00 N ATOM 601 CA LEU A 40 -5.644 18.907 0.865 1.00 0.00 C ATOM 602 C LEU A 40 -4.997 19.650 2.033 1.00 0.00 C ATOM 603 O LEU A 40 -5.645 20.472 2.683 1.00 0.00 O ATOM 604 CB LEU A 40 -6.493 17.742 1.385 1.00 0.00 C ATOM 605 CG LEU A 40 -5.732 16.670 2.165 1.00 0.00 C ATOM 606 CD1 LEU A 40 -5.436 17.145 3.579 1.00 0.00 C ATOM 607 CD2 LEU A 40 -6.527 15.373 2.192 1.00 0.00 C ATOM 0 H LEU A 40 -4.232 17.534 0.130 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.290 19.612 0.342 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.277 18.145 2.026 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.986 17.268 0.537 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.783 16.485 1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -4.894 16.368 4.118 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -4.829 18.050 3.539 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -6.372 17.358 4.095 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.973 14.618 2.751 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.490 15.546 2.673 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.688 15.024 1.172 1.00 0.00 H new ATOM 619 N VAL A 41 -3.726 19.367 2.302 1.00 0.00 N ATOM 620 CA VAL A 41 -3.026 20.032 3.399 1.00 0.00 C ATOM 621 C VAL A 41 -2.825 21.517 3.101 1.00 0.00 C ATOM 622 O VAL A 41 -2.644 22.321 4.015 1.00 0.00 O ATOM 623 CB VAL A 41 -1.659 19.382 3.689 1.00 0.00 C ATOM 624 CG1 VAL A 41 -1.834 18.076 4.449 1.00 0.00 C ATOM 625 CG2 VAL A 41 -0.890 19.159 2.398 1.00 0.00 C ATOM 0 H VAL A 41 -3.165 18.691 1.784 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.655 19.921 4.282 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.082 20.062 4.316 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.857 17.634 4.643 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.339 18.271 5.395 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.432 17.386 3.854 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.072 18.699 2.623 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.462 18.502 1.743 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.728 20.116 1.901 1.00 0.00 H new