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= -2.07 K(o=-2.1,f=-2.9!) 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 -47:sc= 0.454 USER MOD Single : A 38 HIS : no HD1:sc= -4.66 X(o=-4.7,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLY A 10 -3.361 -24.086 -1.653 1.00 0.00 N ATOM 138 CA GLY A 10 -4.220 -23.160 -0.946 1.00 0.00 C ATOM 139 C GLY A 10 -3.442 -22.185 -0.083 1.00 0.00 C ATOM 140 O GLY A 10 -3.861 -21.043 0.100 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.819 -22.603 -1.667 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.914 -23.720 -0.319 1.00 0.00 H new ATOM 144 N ILE A 11 -2.299 -22.627 0.442 1.00 0.00 N ATOM 145 CA ILE A 11 -1.475 -21.766 1.278 1.00 0.00 C ATOM 146 C ILE A 11 -0.534 -20.937 0.409 1.00 0.00 C ATOM 147 O ILE A 11 -0.331 -19.748 0.655 1.00 0.00 O ATOM 148 CB ILE A 11 -0.673 -22.576 2.335 1.00 0.00 C ATOM 149 CG1 ILE A 11 0.520 -21.766 2.860 1.00 0.00 C ATOM 150 CG2 ILE A 11 -0.206 -23.913 1.770 1.00 0.00 C ATOM 151 CD1 ILE A 11 1.747 -21.847 1.976 1.00 0.00 C ATOM 0 H ILE A 11 -1.929 -23.567 0.303 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.141 -21.097 1.823 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.343 -22.779 3.171 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.223 -20.722 2.960 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.778 -22.121 3.858 1.00 0.00 H new ATOM 0 HG21 ILE A 11 0.352 -24.456 2.533 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.071 -24.502 1.466 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.436 -23.739 0.907 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.549 -21.250 2.411 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.070 -22.885 1.896 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.507 -21.464 0.984 1.00 0.00 H new ATOM 163 N THR A 12 0.025 -21.571 -0.615 1.00 0.00 N ATOM 164 CA THR A 12 0.929 -20.890 -1.531 1.00 0.00 C ATOM 165 C THR A 12 0.184 -19.814 -2.311 1.00 0.00 C ATOM 166 O THR A 12 0.570 -18.646 -2.304 1.00 0.00 O ATOM 167 CB THR A 12 1.564 -21.893 -2.496 1.00 0.00 C ATOM 168 OG1 THR A 12 2.246 -22.912 -1.786 1.00 0.00 O ATOM 169 CG2 THR A 12 2.552 -21.259 -3.452 1.00 0.00 C ATOM 0 H THR A 12 -0.132 -22.555 -0.831 1.00 0.00 H new ATOM 0 HA THR A 12 1.718 -20.416 -0.947 1.00 0.00 H new ATOM 0 HB THR A 12 0.735 -22.303 -3.073 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.643 -23.544 -2.421 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.966 -22.025 -4.108 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.045 -20.503 -4.051 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.358 -20.792 -2.886 1.00 0.00 H new ATOM 177 N GLU A 13 -0.894 -20.219 -2.978 1.00 0.00 N ATOM 178 CA GLU A 13 -1.701 -19.293 -3.764 1.00 0.00 C ATOM 179 C GLU A 13 -2.548 -18.403 -2.858 1.00 0.00 C ATOM 180 O GLU A 13 -2.871 -17.270 -3.213 1.00 0.00 O ATOM 181 CB GLU A 13 -2.605 -20.063 -4.729 1.00 0.00 C ATOM 182 CG GLU A 13 -3.337 -19.172 -5.718 1.00 0.00 C ATOM 183 CD GLU A 13 -4.775 -19.603 -5.936 1.00 0.00 C ATOM 184 OE1 GLU A 13 -5.452 -19.937 -4.943 1.00 0.00 O ATOM 185 OE2 GLU A 13 -5.222 -19.607 -7.103 1.00 0.00 O ATOM 0 H GLU A 13 -1.228 -21.183 -2.989 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.025 -18.659 -4.337 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -2.003 -20.785 -5.280 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.336 -20.631 -4.154 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -3.320 -18.144 -5.357 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.809 -19.183 -6.672 1.00 0.00 H new ATOM 192 N GLY A 14 -2.902 -18.922 -1.686 1.00 0.00 N ATOM 193 CA GLY A 14 -3.706 -18.157 -0.751 1.00 0.00 C ATOM 194 C GLY A 14 -2.939 -16.996 -0.153 1.00 0.00 C ATOM 195 O GLY A 14 -3.332 -15.840 -0.300 1.00 0.00 O ATOM 0 H GLY A 14 -2.647 -19.857 -1.368 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.593 -17.780 -1.261 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.052 -18.812 0.049 1.00 0.00 H new ATOM 199 N GLU A 15 -1.834 -17.305 0.518 1.00 0.00 N ATOM 200 CA GLU A 15 -1.003 -16.280 1.134 1.00 0.00 C ATOM 201 C GLU A 15 -0.413 -15.364 0.068 1.00 0.00 C ATOM 202 O GLU A 15 -0.385 -14.144 0.227 1.00 0.00 O ATOM 203 CB GLU A 15 0.119 -16.923 1.952 1.00 0.00 C ATOM 204 CG GLU A 15 1.029 -15.916 2.636 1.00 0.00 C ATOM 205 CD GLU A 15 2.488 -16.324 2.590 1.00 0.00 C ATOM 206 OE1 GLU A 15 2.840 -17.341 3.226 1.00 0.00 O ATOM 207 OE2 GLU A 15 3.279 -15.628 1.920 1.00 0.00 O ATOM 0 H GLU A 15 -1.494 -18.258 0.648 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.627 -15.686 1.801 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.321 -17.574 2.707 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.718 -17.555 1.297 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.912 -14.943 2.158 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.721 -15.800 3.675 1.00 0.00 H new ATOM 214 N ALA A 16 0.053 -15.965 -1.022 1.00 0.00 N ATOM 215 CA ALA A 16 0.635 -15.209 -2.122 1.00 0.00 C ATOM 216 C ALA A 16 -0.371 -14.214 -2.689 1.00 0.00 C ATOM 217 O ALA A 16 -0.018 -13.094 -3.054 1.00 0.00 O ATOM 218 CB ALA A 16 1.115 -16.155 -3.212 1.00 0.00 C ATOM 0 H ALA A 16 0.038 -16.975 -1.166 1.00 0.00 H new ATOM 0 HA ALA A 16 1.488 -14.649 -1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.548 -15.578 -4.029 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.869 -16.828 -2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.273 -16.737 -3.585 1.00 0.00 H new ATOM 224 N LYS A 17 -1.628 -14.639 -2.759 1.00 0.00 N ATOM 225 CA LYS A 17 -2.697 -13.796 -3.280 1.00 0.00 C ATOM 226 C LYS A 17 -2.985 -12.633 -2.338 1.00 0.00 C ATOM 227 O LYS A 17 -3.076 -11.482 -2.765 1.00 0.00 O ATOM 228 CB LYS A 17 -3.965 -14.625 -3.486 1.00 0.00 C ATOM 229 CG LYS A 17 -5.126 -13.830 -4.062 1.00 0.00 C ATOM 230 CD LYS A 17 -6.463 -14.390 -3.605 1.00 0.00 C ATOM 231 CE LYS A 17 -7.547 -13.323 -3.618 1.00 0.00 C ATOM 232 NZ LYS A 17 -8.555 -13.541 -2.544 1.00 0.00 N ATOM 0 H LYS A 17 -1.932 -15.566 -2.460 1.00 0.00 H new ATOM 0 HA LYS A 17 -2.372 -13.389 -4.238 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.740 -15.458 -4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.268 -15.054 -2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.043 -12.787 -3.755 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.076 -13.847 -5.151 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.755 -15.215 -4.255 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.364 -14.797 -2.599 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.091 -12.341 -3.494 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.044 -13.323 -4.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.276 -12.793 -2.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.009 -14.467 -2.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.085 -13.516 -1.617 1.00 0.00 H new ATOM 246 N GLU A 18 -3.132 -12.942 -1.054 1.00 0.00 N ATOM 247 CA GLU A 18 -3.415 -11.925 -0.048 1.00 0.00 C ATOM 248 C GLU A 18 -2.308 -10.878 0.004 1.00 0.00 C ATOM 249 O GLU A 18 -2.558 -9.688 -0.185 1.00 0.00 O ATOM 250 CB GLU A 18 -3.581 -12.577 1.326 1.00 0.00 C ATOM 251 CG GLU A 18 -4.983 -13.105 1.586 1.00 0.00 C ATOM 252 CD GLU A 18 -5.078 -13.895 2.876 1.00 0.00 C ATOM 253 OE1 GLU A 18 -4.190 -13.732 3.739 1.00 0.00 O ATOM 254 OE2 GLU A 18 -6.040 -14.678 3.024 1.00 0.00 O ATOM 0 H GLU A 18 -3.060 -13.890 -0.685 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.343 -11.425 -0.325 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -2.870 -13.398 1.417 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -3.328 -11.849 2.097 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -5.681 -12.269 1.624 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.289 -13.738 0.753 1.00 0.00 H new ATOM 261 N PHE A 19 -1.085 -11.328 0.267 1.00 0.00 N ATOM 262 CA PHE A 19 0.062 -10.431 0.352 1.00 0.00 C ATOM 263 C PHE A 19 0.256 -9.655 -0.948 1.00 0.00 C ATOM 264 O PHE A 19 0.750 -8.528 -0.940 1.00 0.00 O ATOM 265 CB PHE A 19 1.328 -11.223 0.677 1.00 0.00 C ATOM 266 CG PHE A 19 2.310 -10.466 1.526 1.00 0.00 C ATOM 267 CD1 PHE A 19 2.949 -9.340 1.033 1.00 0.00 C ATOM 268 CD2 PHE A 19 2.592 -10.882 2.818 1.00 0.00 C ATOM 269 CE1 PHE A 19 3.851 -8.641 1.813 1.00 0.00 C ATOM 270 CE2 PHE A 19 3.494 -10.188 3.602 1.00 0.00 C ATOM 271 CZ PHE A 19 4.124 -9.066 3.098 1.00 0.00 C ATOM 0 H PHE A 19 -0.863 -12.311 0.425 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.132 -9.715 1.151 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.049 -12.143 1.191 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.814 -11.513 -0.254 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.740 -9.005 0.028 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.101 -11.758 3.216 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.342 -7.764 1.418 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.706 -10.522 4.607 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.829 -8.522 3.709 1.00 0.00 H new ATOM 281 N HIS A 20 -0.133 -10.264 -2.062 1.00 0.00 N ATOM 282 CA HIS A 20 0.003 -9.626 -3.366 1.00 0.00 C ATOM 283 C HIS A 20 -0.969 -8.459 -3.512 1.00 0.00 C ATOM 284 O HIS A 20 -0.557 -7.308 -3.659 1.00 0.00 O ATOM 285 CB HIS A 20 -0.236 -10.644 -4.483 1.00 0.00 C ATOM 286 CG HIS A 20 1.004 -11.368 -4.908 1.00 0.00 C ATOM 287 ND1 HIS A 20 0.985 -12.631 -5.461 1.00 0.00 N ATOM 288 CD2 HIS A 20 2.306 -11.000 -4.859 1.00 0.00 C ATOM 289 CE1 HIS A 20 2.222 -13.010 -5.732 1.00 0.00 C ATOM 290 NE2 HIS A 20 3.041 -12.038 -5.377 1.00 0.00 N ATOM 0 H HIS A 20 -0.544 -11.197 -2.089 1.00 0.00 H new ATOM 0 HA HIS A 20 1.019 -9.239 -3.445 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.975 -11.372 -4.148 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.661 -10.131 -5.346 1.00 0.00 H new ATOM 0 HD2 HIS A 20 2.694 -10.065 -4.483 1.00 0.00 H new ATOM 0 HE1 HIS A 20 2.513 -13.954 -6.169 1.00 0.00 H new ATOM 0 HE2 HIS A 20 4.056 -12.055 -5.472 1.00 0.00 H new ATOM 299 N LYS A 21 -2.262 -8.766 -3.477 1.00 0.00 N ATOM 300 CA LYS A 21 -3.295 -7.745 -3.614 1.00 0.00 C ATOM 301 C LYS A 21 -3.172 -6.677 -2.529 1.00 0.00 C ATOM 302 O LYS A 21 -3.230 -5.483 -2.817 1.00 0.00 O ATOM 303 CB LYS A 21 -4.686 -8.382 -3.567 1.00 0.00 C ATOM 304 CG LYS A 21 -4.853 -9.413 -2.460 1.00 0.00 C ATOM 305 CD LYS A 21 -5.883 -8.971 -1.433 1.00 0.00 C ATOM 306 CE LYS A 21 -7.297 -9.067 -1.986 1.00 0.00 C ATOM 307 NZ LYS A 21 -8.308 -8.573 -1.011 1.00 0.00 N ATOM 0 H LYS A 21 -2.619 -9.714 -3.355 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.156 -7.262 -4.581 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.430 -7.597 -3.435 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.890 -8.857 -4.527 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.156 -10.366 -2.893 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.895 -9.577 -1.967 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.797 -9.590 -0.540 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.679 -7.944 -1.129 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.367 -8.488 -2.907 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.517 -10.103 -2.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.259 -8.655 -1.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.259 -9.142 -0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.114 -7.577 -0.784 1.00 0.00 H new ATOM 321 N ILE A 22 -3.011 -7.110 -1.282 1.00 0.00 N ATOM 322 CA ILE A 22 -2.890 -6.185 -0.165 1.00 0.00 C ATOM 323 C ILE A 22 -1.682 -5.266 -0.330 1.00 0.00 C ATOM 324 O ILE A 22 -1.757 -4.070 -0.050 1.00 0.00 O ATOM 325 CB ILE A 22 -2.784 -6.941 1.173 1.00 0.00 C ATOM 326 CG1 ILE A 22 -1.451 -7.685 1.282 1.00 0.00 C ATOM 327 CG2 ILE A 22 -3.945 -7.910 1.323 1.00 0.00 C ATOM 328 CD1 ILE A 22 -0.328 -6.838 1.841 1.00 0.00 C ATOM 0 H ILE A 22 -2.962 -8.095 -1.022 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.793 -5.575 -0.157 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.828 -6.210 1.980 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.584 -8.561 1.917 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.165 -8.047 0.295 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.858 -8.438 2.273 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.885 -7.358 1.299 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.926 -8.630 0.505 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.585 -7.431 1.889 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.167 -5.975 1.195 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.593 -6.497 2.842 1.00 0.00 H new ATOM 340 N PHE A 23 -0.572 -5.832 -0.789 1.00 0.00 N ATOM 341 CA PHE A 23 0.651 -5.064 -0.994 1.00 0.00 C ATOM 342 C PHE A 23 0.442 -3.993 -2.057 1.00 0.00 C ATOM 343 O PHE A 23 0.434 -2.797 -1.759 1.00 0.00 O ATOM 344 CB PHE A 23 1.800 -5.990 -1.400 1.00 0.00 C ATOM 345 CG PHE A 23 3.095 -5.271 -1.654 1.00 0.00 C ATOM 346 CD1 PHE A 23 3.334 -4.656 -2.872 1.00 0.00 C ATOM 347 CD2 PHE A 23 4.072 -5.210 -0.673 1.00 0.00 C ATOM 348 CE1 PHE A 23 4.525 -3.994 -3.108 1.00 0.00 C ATOM 349 CE2 PHE A 23 5.265 -4.550 -0.903 1.00 0.00 C ATOM 350 CZ PHE A 23 5.491 -3.942 -2.122 1.00 0.00 C ATOM 0 H PHE A 23 -0.493 -6.821 -1.027 1.00 0.00 H new ATOM 0 HA PHE A 23 0.908 -4.575 -0.055 1.00 0.00 H new ATOM 0 HB2 PHE A 23 1.954 -6.730 -0.614 1.00 0.00 H new ATOM 0 HB3 PHE A 23 1.515 -6.535 -2.300 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.582 -4.694 -3.646 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.900 -5.683 0.282 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.700 -3.518 -4.062 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.019 -4.510 -0.131 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.422 -3.426 -2.304 1.00 0.00 H new ATOM 360 N THR A 24 0.274 -4.432 -3.299 1.00 0.00 N ATOM 361 CA THR A 24 0.068 -3.521 -4.417 1.00 0.00 C ATOM 362 C THR A 24 -1.057 -2.529 -4.117 1.00 0.00 C ATOM 363 O THR A 24 -0.915 -1.329 -4.344 1.00 0.00 O ATOM 364 CB THR A 24 -0.233 -4.328 -5.687 1.00 0.00 C ATOM 365 OG1 THR A 24 0.587 -3.898 -6.754 1.00 0.00 O ATOM 366 CG2 THR A 24 -1.675 -4.247 -6.152 1.00 0.00 C ATOM 0 H THR A 24 0.277 -5.419 -3.557 1.00 0.00 H new ATOM 0 HA THR A 24 0.978 -2.942 -4.574 1.00 0.00 H new ATOM 0 HB THR A 24 -0.029 -5.363 -5.413 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.383 -4.424 -7.555 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.800 -4.845 -7.054 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.331 -4.628 -5.370 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.930 -3.209 -6.366 1.00 0.00 H new ATOM 374 N SER A 25 -2.171 -3.042 -3.607 1.00 0.00 N ATOM 375 CA SER A 25 -3.318 -2.204 -3.276 1.00 0.00 C ATOM 376 C SER A 25 -2.913 -1.050 -2.363 1.00 0.00 C ATOM 377 O SER A 25 -2.948 0.109 -2.764 1.00 0.00 O ATOM 378 CB SER A 25 -4.410 -3.039 -2.603 1.00 0.00 C ATOM 379 OG SER A 25 -5.491 -2.224 -2.185 1.00 0.00 O ATOM 0 H SER A 25 -2.304 -4.035 -3.414 1.00 0.00 H new ATOM 0 HA SER A 25 -3.706 -1.787 -4.205 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.770 -3.799 -3.297 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.993 -3.564 -1.744 1.00 0.00 H new ATOM 0 HG SER A 25 -6.176 -2.782 -1.760 1.00 0.00 H new ATOM 385 N SER A 26 -2.534 -1.379 -1.131 1.00 0.00 N ATOM 386 CA SER A 26 -2.132 -0.376 -0.146 1.00 0.00 C ATOM 387 C SER A 26 -1.156 0.640 -0.735 1.00 0.00 C ATOM 388 O SER A 26 -1.302 1.840 -0.521 1.00 0.00 O ATOM 389 CB SER A 26 -1.500 -1.057 1.070 1.00 0.00 C ATOM 390 OG SER A 26 -0.182 -1.492 0.783 1.00 0.00 O ATOM 0 H SER A 26 -2.496 -2.339 -0.788 1.00 0.00 H new ATOM 0 HA SER A 26 -3.029 0.162 0.160 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.483 -0.364 1.911 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.110 -1.909 1.372 1.00 0.00 H new ATOM 0 HG SER A 26 -0.173 -1.962 -0.077 1.00 0.00 H new ATOM 396 N ILE A 27 -0.163 0.165 -1.476 1.00 0.00 N ATOM 397 CA ILE A 27 0.816 1.062 -2.082 1.00 0.00 C ATOM 398 C ILE A 27 0.138 1.989 -3.086 1.00 0.00 C ATOM 399 O ILE A 27 0.440 3.178 -3.160 1.00 0.00 O ATOM 400 CB ILE A 27 1.944 0.277 -2.787 1.00 0.00 C ATOM 401 CG1 ILE A 27 2.686 -0.601 -1.779 1.00 0.00 C ATOM 402 CG2 ILE A 27 2.913 1.230 -3.474 1.00 0.00 C ATOM 403 CD1 ILE A 27 3.258 0.173 -0.612 1.00 0.00 C ATOM 0 H ILE A 27 -0.014 -0.825 -1.671 1.00 0.00 H new ATOM 0 HA ILE A 27 1.258 1.653 -1.280 1.00 0.00 H new ATOM 0 HB ILE A 27 1.496 -0.363 -3.547 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.004 -1.362 -1.401 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.495 -1.123 -2.290 1.00 0.00 H new ATOM 0 HG21 ILE A 27 3.700 0.657 -3.965 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.377 1.821 -4.217 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.356 1.895 -2.733 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.770 -0.512 0.063 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.965 0.916 -0.980 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.451 0.674 -0.077 1.00 0.00 H new ATOM 415 N LEU A 28 -0.781 1.423 -3.854 1.00 0.00 N ATOM 416 CA LEU A 28 -1.522 2.170 -4.862 1.00 0.00 C ATOM 417 C LEU A 28 -2.406 3.235 -4.231 1.00 0.00 C ATOM 418 O LEU A 28 -2.267 4.425 -4.499 1.00 0.00 O ATOM 419 CB LEU A 28 -2.392 1.204 -5.664 1.00 0.00 C ATOM 420 CG LEU A 28 -1.792 0.738 -6.983 1.00 0.00 C ATOM 421 CD1 LEU A 28 -0.320 0.383 -6.813 1.00 0.00 C ATOM 422 CD2 LEU A 28 -2.572 -0.447 -7.529 1.00 0.00 C ATOM 0 H LEU A 28 -1.034 0.437 -3.797 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.803 2.668 -5.513 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.599 0.329 -5.048 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.349 1.685 -5.868 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.860 1.556 -7.700 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.087 0.053 -7.769 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.228 1.260 -6.468 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.221 -0.418 -6.080 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.131 -0.769 -8.472 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.536 -1.268 -6.813 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.609 -0.155 -7.694 1.00 0.00 H new ATOM 434 N VAL A 29 -3.337 2.774 -3.417 1.00 0.00 N ATOM 435 CA VAL A 29 -4.300 3.640 -2.741 1.00 0.00 C ATOM 436 C VAL A 29 -3.643 4.574 -1.724 1.00 0.00 C ATOM 437 O VAL A 29 -3.890 5.773 -1.744 1.00 0.00 O ATOM 438 CB VAL A 29 -5.397 2.819 -2.023 1.00 0.00 C ATOM 439 CG1 VAL A 29 -6.559 2.544 -2.965 1.00 0.00 C ATOM 440 CG2 VAL A 29 -4.842 1.516 -1.462 1.00 0.00 C ATOM 0 H VAL A 29 -3.452 1.784 -3.201 1.00 0.00 H new ATOM 0 HA VAL A 29 -4.749 4.246 -3.528 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.760 3.412 -1.184 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.321 1.965 -2.443 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.987 3.489 -3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.203 1.980 -3.827 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.640 0.965 -0.964 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -4.437 0.913 -2.275 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.051 1.736 -0.745 1.00 0.00 H new ATOM 450 N PHE A 30 -2.828 4.024 -0.827 1.00 0.00 N ATOM 451 CA PHE A 30 -2.160 4.825 0.205 1.00 0.00 C ATOM 452 C PHE A 30 -1.211 5.860 -0.402 1.00 0.00 C ATOM 453 O PHE A 30 -1.077 6.975 0.107 1.00 0.00 O ATOM 454 CB PHE A 30 -1.387 3.912 1.157 1.00 0.00 C ATOM 455 CG PHE A 30 -1.180 4.505 2.522 1.00 0.00 C ATOM 456 CD1 PHE A 30 -0.191 5.451 2.738 1.00 0.00 C ATOM 457 CD2 PHE A 30 -1.975 4.115 3.589 1.00 0.00 C ATOM 458 CE1 PHE A 30 0.001 5.997 3.994 1.00 0.00 C ATOM 459 CE2 PHE A 30 -1.787 4.657 4.845 1.00 0.00 C ATOM 460 CZ PHE A 30 -0.798 5.600 5.048 1.00 0.00 C ATOM 0 H PHE A 30 -2.612 3.028 -0.791 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.933 5.362 0.755 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.923 2.968 1.257 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.416 3.682 0.719 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.436 5.765 1.917 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.750 3.379 3.436 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.775 6.733 4.150 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.413 4.344 5.668 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.650 6.026 6.029 1.00 0.00 H new ATOM 470 N PHE A 31 -0.568 5.484 -1.496 1.00 0.00 N ATOM 471 CA PHE A 31 0.364 6.370 -2.190 1.00 0.00 C ATOM 472 C PHE A 31 -0.345 7.086 -3.329 1.00 0.00 C ATOM 473 O PHE A 31 0.122 8.113 -3.824 1.00 0.00 O ATOM 474 CB PHE A 31 1.561 5.583 -2.725 1.00 0.00 C ATOM 475 CG PHE A 31 2.842 6.366 -2.723 1.00 0.00 C ATOM 476 CD1 PHE A 31 3.096 7.308 -3.706 1.00 0.00 C ATOM 477 CD2 PHE A 31 3.794 6.160 -1.736 1.00 0.00 C ATOM 478 CE1 PHE A 31 4.274 8.031 -3.707 1.00 0.00 C ATOM 479 CE2 PHE A 31 4.974 6.879 -1.731 1.00 0.00 C ATOM 480 CZ PHE A 31 5.214 7.816 -2.717 1.00 0.00 C ATOM 0 H PHE A 31 -0.673 4.566 -1.928 1.00 0.00 H new ATOM 0 HA PHE A 31 0.730 7.111 -1.479 1.00 0.00 H new ATOM 0 HB2 PHE A 31 1.693 4.684 -2.123 1.00 0.00 H new ATOM 0 HB3 PHE A 31 1.346 5.256 -3.742 1.00 0.00 H new ATOM 0 HD1 PHE A 31 2.364 7.480 -4.482 1.00 0.00 H new ATOM 0 HD2 PHE A 31 3.611 5.429 -0.962 1.00 0.00 H new ATOM 0 HE1 PHE A 31 4.459 8.762 -4.480 1.00 0.00 H new ATOM 0 HE2 PHE A 31 5.708 6.709 -0.957 1.00 0.00 H new ATOM 0 HZ PHE A 31 6.135 8.380 -2.714 1.00 0.00 H new ATOM 490 N GLY A 32 -1.502 6.557 -3.707 1.00 0.00 N ATOM 491 CA GLY A 32 -2.295 7.168 -4.743 1.00 0.00 C ATOM 492 C GLY A 32 -3.026 8.337 -4.151 1.00 0.00 C ATOM 493 O GLY A 32 -3.193 9.386 -4.775 1.00 0.00 O ATOM 0 H GLY A 32 -1.903 5.709 -3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.658 7.495 -5.565 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.002 6.447 -5.155 1.00 0.00 H new ATOM 497 N VAL A 33 -3.420 8.141 -2.900 1.00 0.00 N ATOM 498 CA VAL A 33 -4.094 9.148 -2.129 1.00 0.00 C ATOM 499 C VAL A 33 -3.078 10.169 -1.631 1.00 0.00 C ATOM 500 O VAL A 33 -3.191 11.351 -1.894 1.00 0.00 O ATOM 501 CB VAL A 33 -4.840 8.518 -0.942 1.00 0.00 C ATOM 502 CG1 VAL A 33 -5.926 7.572 -1.429 1.00 0.00 C ATOM 503 CG2 VAL A 33 -3.886 7.803 -0.004 1.00 0.00 C ATOM 0 H VAL A 33 -3.274 7.266 -2.397 1.00 0.00 H new ATOM 0 HA VAL A 33 -4.828 9.646 -2.763 1.00 0.00 H new ATOM 0 HB VAL A 33 -5.312 9.325 -0.382 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.441 7.137 -0.572 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -6.640 8.123 -2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.476 6.777 -2.023 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -4.447 7.369 0.824 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -3.368 7.011 -0.546 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.157 8.514 0.385 1.00 0.00 H new ATOM 513 N ALA A 34 -2.048 9.700 -0.940 1.00 0.00 N ATOM 514 CA ALA A 34 -1.011 10.593 -0.453 1.00 0.00 C ATOM 515 C ALA A 34 -0.552 11.504 -1.584 1.00 0.00 C ATOM 516 O ALA A 34 -0.403 12.712 -1.409 1.00 0.00 O ATOM 517 CB ALA A 34 0.158 9.790 0.100 1.00 0.00 C ATOM 0 H ALA A 34 -1.910 8.717 -0.707 1.00 0.00 H new ATOM 0 HA ALA A 34 -1.412 11.207 0.353 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.928 10.471 0.462 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.188 9.163 0.922 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.571 9.160 -0.687 1.00 0.00 H new ATOM 523 N ALA A 35 -0.370 10.906 -2.757 1.00 0.00 N ATOM 524 CA ALA A 35 0.043 11.639 -3.944 1.00 0.00 C ATOM 525 C ALA A 35 -1.010 12.670 -4.350 1.00 0.00 C ATOM 526 O ALA A 35 -0.812 13.874 -4.180 1.00 0.00 O ATOM 527 CB ALA A 35 0.298 10.664 -5.084 1.00 0.00 C ATOM 0 H ALA A 35 -0.504 9.906 -2.909 1.00 0.00 H new ATOM 0 HA ALA A 35 0.964 12.176 -3.717 1.00 0.00 H new ATOM 0 HB1 ALA A 35 0.607 11.215 -5.972 1.00 0.00 H new ATOM 0 HB2 ALA A 35 1.085 9.967 -4.797 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.616 10.110 -5.301 1.00 0.00 H new ATOM 533 N PHE A 36 -2.126 12.188 -4.891 1.00 0.00 N ATOM 534 CA PHE A 36 -3.212 13.062 -5.330 1.00 0.00 C ATOM 535 C PHE A 36 -3.879 13.759 -4.145 1.00 0.00 C ATOM 536 O PHE A 36 -4.001 14.983 -4.120 1.00 0.00 O ATOM 537 CB PHE A 36 -4.250 12.259 -6.114 1.00 0.00 C ATOM 538 CG PHE A 36 -4.093 12.368 -7.605 1.00 0.00 C ATOM 539 CD1 PHE A 36 -2.966 11.867 -8.234 1.00 0.00 C ATOM 540 CD2 PHE A 36 -5.074 12.971 -8.375 1.00 0.00 C ATOM 541 CE1 PHE A 36 -2.818 11.965 -9.605 1.00 0.00 C ATOM 542 CE2 PHE A 36 -4.933 13.072 -9.747 1.00 0.00 C ATOM 543 CZ PHE A 36 -3.804 12.569 -10.362 1.00 0.00 C ATOM 0 H PHE A 36 -2.303 11.194 -5.036 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.784 13.828 -5.977 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -4.180 11.210 -5.825 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.247 12.600 -5.836 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.193 11.394 -7.646 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.959 13.367 -7.899 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.934 11.570 -10.083 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.705 13.544 -10.337 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.691 12.647 -11.433 1.00 0.00 H new ATOM 553 N ALA A 37 -4.311 12.968 -3.166 1.00 0.00 N ATOM 554 CA ALA A 37 -4.972 13.499 -1.976 1.00 0.00 C ATOM 555 C ALA A 37 -4.195 14.671 -1.375 1.00 0.00 C ATOM 556 O ALA A 37 -4.721 15.779 -1.275 1.00 0.00 O ATOM 557 CB ALA A 37 -5.159 12.399 -0.935 1.00 0.00 C ATOM 0 H ALA A 37 -4.215 11.953 -3.173 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.951 13.870 -2.281 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -5.653 12.811 -0.055 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.772 11.601 -1.355 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.186 11.998 -0.651 1.00 0.00 H new ATOM 563 N HIS A 38 -2.943 14.438 -0.980 1.00 0.00 N ATOM 564 CA HIS A 38 -2.140 15.509 -0.394 1.00 0.00 C ATOM 565 C HIS A 38 -1.932 16.620 -1.408 1.00 0.00 C ATOM 566 O HIS A 38 -1.852 17.794 -1.049 1.00 0.00 O ATOM 567 CB HIS A 38 -0.788 14.975 0.088 1.00 0.00 C ATOM 568 CG HIS A 38 -0.903 13.825 1.040 1.00 0.00 C ATOM 569 ND1 HIS A 38 -2.082 13.487 1.672 1.00 0.00 N ATOM 570 CD2 HIS A 38 0.021 12.935 1.472 1.00 0.00 C ATOM 571 CE1 HIS A 38 -1.876 12.439 2.451 1.00 0.00 C ATOM 572 NE2 HIS A 38 -0.609 12.085 2.347 1.00 0.00 N ATOM 0 H HIS A 38 -2.471 13.537 -1.053 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.677 15.908 0.467 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -0.201 14.663 -0.776 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -0.239 15.783 0.572 1.00 0.00 H new ATOM 0 HD2 HIS A 38 1.061 12.900 1.182 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -2.619 11.955 3.068 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -0.169 11.306 2.837 1.00 0.00 H new ATOM 581 N LEU A 39 -1.883 16.254 -2.680 1.00 0.00 N ATOM 582 CA LEU A 39 -1.726 17.241 -3.734 1.00 0.00 C ATOM 583 C LEU A 39 -2.971 18.122 -3.806 1.00 0.00 C ATOM 584 O LEU A 39 -2.953 19.194 -4.410 1.00 0.00 O ATOM 585 CB LEU A 39 -1.484 16.556 -5.081 1.00 0.00 C ATOM 586 CG LEU A 39 -0.016 16.300 -5.425 1.00 0.00 C ATOM 587 CD1 LEU A 39 0.108 15.152 -6.416 1.00 0.00 C ATOM 588 CD2 LEU A 39 0.629 17.561 -5.983 1.00 0.00 C ATOM 0 H LEU A 39 -1.949 15.289 -3.004 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.861 17.863 -3.506 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.014 15.603 -5.087 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.923 17.170 -5.867 1.00 0.00 H new ATOM 0 HG LEU A 39 0.508 16.022 -4.511 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.160 14.984 -6.649 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.316 14.247 -5.980 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.431 15.401 -7.330 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.673 17.360 -6.222 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.103 17.870 -6.886 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.573 18.357 -5.241 1.00 0.00 H new ATOM 600 N LEU A 40 -4.053 17.661 -3.174 1.00 0.00 N ATOM 601 CA LEU A 40 -5.304 18.402 -3.156 1.00 0.00 C ATOM 602 C LEU A 40 -5.829 18.579 -1.729 1.00 0.00 C ATOM 603 O LEU A 40 -6.983 18.959 -1.534 1.00 0.00 O ATOM 604 CB LEU A 40 -6.355 17.694 -4.014 1.00 0.00 C ATOM 605 CG LEU A 40 -6.744 16.292 -3.541 1.00 0.00 C ATOM 606 CD1 LEU A 40 -7.740 16.373 -2.394 1.00 0.00 C ATOM 607 CD2 LEU A 40 -7.320 15.484 -4.693 1.00 0.00 C ATOM 0 H LEU A 40 -4.082 16.775 -2.669 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.108 19.391 -3.571 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.252 18.312 -4.045 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.981 17.625 -5.035 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.847 15.788 -3.181 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -8.005 15.366 -2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.293 16.916 -1.561 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.637 16.895 -2.727 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -7.592 14.489 -4.340 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.206 15.986 -5.082 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.576 15.397 -5.485 1.00 0.00 H new ATOM 619 N VAL A 41 -4.985 18.305 -0.730 1.00 0.00 N ATOM 620 CA VAL A 41 -5.390 18.444 0.656 1.00 0.00 C ATOM 621 C VAL A 41 -4.196 18.432 1.614 1.00 0.00 C ATOM 622 O VAL A 41 -4.313 17.973 2.750 1.00 0.00 O ATOM 623 CB VAL A 41 -6.369 17.331 1.066 1.00 0.00 C ATOM 624 CG1 VAL A 41 -5.675 15.974 1.129 1.00 0.00 C ATOM 625 CG2 VAL A 41 -6.994 17.670 2.398 1.00 0.00 C ATOM 0 H VAL A 41 -4.025 17.988 -0.862 1.00 0.00 H new ATOM 0 HA VAL A 41 -5.885 19.412 0.730 1.00 0.00 H new ATOM 0 HB VAL A 41 -7.150 17.263 0.309 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.395 15.210 1.422 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.265 15.729 0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.868 16.011 1.861 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.687 16.880 2.686 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.214 17.761 3.153 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.533 18.614 2.317 1.00 0.00 H new