USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 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= 0.0878 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+ 172:sc= -0.562 (180deg=-0.703) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 88:sc= 0.843 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N GLY A 10 -4.570 -23.001 -0.702 1.00 0.00 N ATOM 138 CA GLY A 10 -4.070 -22.314 0.470 1.00 0.00 C ATOM 139 C GLY A 10 -2.767 -21.591 0.192 1.00 0.00 C ATOM 140 O GLY A 10 -2.502 -20.535 0.767 1.00 0.00 O ATOM 0 HA2 GLY A 10 -4.815 -21.598 0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.921 -23.033 1.276 1.00 0.00 H new ATOM 144 N ILE A 11 -1.952 -22.155 -0.696 1.00 0.00 N ATOM 145 CA ILE A 11 -0.674 -21.547 -1.047 1.00 0.00 C ATOM 146 C ILE A 11 -0.870 -20.449 -2.089 1.00 0.00 C ATOM 147 O ILE A 11 -0.352 -19.342 -1.945 1.00 0.00 O ATOM 148 CB ILE A 11 0.324 -22.596 -1.585 1.00 0.00 C ATOM 149 CG1 ILE A 11 0.637 -23.633 -0.503 1.00 0.00 C ATOM 150 CG2 ILE A 11 1.606 -21.927 -2.062 1.00 0.00 C ATOM 151 CD1 ILE A 11 -0.519 -24.561 -0.199 1.00 0.00 C ATOM 0 H ILE A 11 -2.154 -23.028 -1.183 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.261 -21.113 -0.137 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.135 -23.101 -2.435 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.495 -24.227 -0.818 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.926 -23.115 0.412 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.294 -22.685 -2.437 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.373 -21.222 -2.860 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.070 -21.395 -1.231 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.224 -25.268 0.576 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.372 -23.978 0.147 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.795 -25.107 -1.101 1.00 0.00 H new ATOM 163 N THR A 12 -1.625 -20.764 -3.136 1.00 0.00 N ATOM 164 CA THR A 12 -1.895 -19.805 -4.200 1.00 0.00 C ATOM 165 C THR A 12 -2.679 -18.613 -3.664 1.00 0.00 C ATOM 166 O THR A 12 -2.346 -17.462 -3.945 1.00 0.00 O ATOM 167 CB THR A 12 -2.671 -20.475 -5.334 1.00 0.00 C ATOM 168 OG1 THR A 12 -3.521 -21.490 -4.830 1.00 0.00 O ATOM 169 CG2 THR A 12 -1.777 -21.102 -6.382 1.00 0.00 C ATOM 0 H THR A 12 -2.061 -21.676 -3.270 1.00 0.00 H new ATOM 0 HA THR A 12 -0.941 -19.447 -4.587 1.00 0.00 H new ATOM 0 HB THR A 12 -3.246 -19.676 -5.802 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.010 -21.905 -5.571 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.391 -21.560 -7.157 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.144 -20.334 -6.827 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.151 -21.864 -5.918 1.00 0.00 H new ATOM 177 N GLU A 13 -3.723 -18.895 -2.890 1.00 0.00 N ATOM 178 CA GLU A 13 -4.554 -17.843 -2.314 1.00 0.00 C ATOM 179 C GLU A 13 -3.816 -17.121 -1.193 1.00 0.00 C ATOM 180 O GLU A 13 -4.024 -15.929 -0.968 1.00 0.00 O ATOM 181 CB GLU A 13 -5.863 -18.430 -1.784 1.00 0.00 C ATOM 182 CG GLU A 13 -6.898 -17.378 -1.423 1.00 0.00 C ATOM 183 CD GLU A 13 -7.898 -17.872 -0.395 1.00 0.00 C ATOM 184 OE1 GLU A 13 -8.615 -18.852 -0.689 1.00 0.00 O ATOM 185 OE2 GLU A 13 -7.966 -17.279 0.701 1.00 0.00 O ATOM 0 H GLU A 13 -4.013 -19.842 -2.647 1.00 0.00 H new ATOM 0 HA GLU A 13 -4.780 -17.122 -3.099 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -6.283 -19.098 -2.536 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -5.650 -19.036 -0.903 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -6.392 -16.493 -1.036 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.430 -17.073 -2.324 1.00 0.00 H new ATOM 192 N GLY A 14 -2.950 -17.848 -0.494 1.00 0.00 N ATOM 193 CA GLY A 14 -2.192 -17.258 0.593 1.00 0.00 C ATOM 194 C GLY A 14 -1.233 -16.188 0.110 1.00 0.00 C ATOM 195 O GLY A 14 -1.350 -15.020 0.484 1.00 0.00 O ATOM 0 H GLY A 14 -2.760 -18.836 -0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.880 -16.825 1.320 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.633 -18.039 1.109 1.00 0.00 H new ATOM 199 N GLU A 15 -0.285 -16.587 -0.732 1.00 0.00 N ATOM 200 CA GLU A 15 0.693 -15.654 -1.274 1.00 0.00 C ATOM 201 C GLU A 15 -0.004 -14.581 -2.099 1.00 0.00 C ATOM 202 O GLU A 15 0.325 -13.398 -2.008 1.00 0.00 O ATOM 203 CB GLU A 15 1.718 -16.395 -2.136 1.00 0.00 C ATOM 204 CG GLU A 15 2.320 -17.611 -1.453 1.00 0.00 C ATOM 205 CD GLU A 15 3.715 -17.350 -0.919 1.00 0.00 C ATOM 206 OE1 GLU A 15 3.913 -16.306 -0.261 1.00 0.00 O ATOM 207 OE2 GLU A 15 4.609 -18.187 -1.158 1.00 0.00 O ATOM 0 H GLU A 15 -0.174 -17.549 -1.053 1.00 0.00 H new ATOM 0 HA GLU A 15 1.214 -15.178 -0.443 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.241 -16.709 -3.064 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.519 -15.707 -2.406 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.673 -17.919 -0.632 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.355 -18.440 -2.160 1.00 0.00 H new ATOM 214 N ALA A 16 -0.983 -15.004 -2.894 1.00 0.00 N ATOM 215 CA ALA A 16 -1.742 -14.083 -3.725 1.00 0.00 C ATOM 216 C ALA A 16 -2.445 -13.041 -2.863 1.00 0.00 C ATOM 217 O ALA A 16 -2.455 -11.854 -3.186 1.00 0.00 O ATOM 218 CB ALA A 16 -2.754 -14.845 -4.566 1.00 0.00 C ATOM 0 H ALA A 16 -1.267 -15.980 -2.978 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.051 -13.568 -4.392 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.316 -14.144 -5.183 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.233 -15.556 -5.207 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.440 -15.382 -3.911 1.00 0.00 H new ATOM 224 N LYS A 17 -3.028 -13.499 -1.760 1.00 0.00 N ATOM 225 CA LYS A 17 -3.731 -12.614 -0.840 1.00 0.00 C ATOM 226 C LYS A 17 -2.782 -11.573 -0.260 1.00 0.00 C ATOM 227 O LYS A 17 -3.122 -10.394 -0.161 1.00 0.00 O ATOM 228 CB LYS A 17 -4.369 -13.427 0.290 1.00 0.00 C ATOM 229 CG LYS A 17 -5.134 -12.579 1.294 1.00 0.00 C ATOM 230 CD LYS A 17 -6.618 -12.530 0.966 1.00 0.00 C ATOM 231 CE LYS A 17 -7.347 -11.517 1.835 1.00 0.00 C ATOM 232 NZ LYS A 17 -8.825 -11.670 1.745 1.00 0.00 N ATOM 0 H LYS A 17 -3.027 -14.480 -1.482 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.514 -12.097 -1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.047 -14.164 -0.142 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.589 -13.980 0.814 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.995 -12.985 2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.728 -11.567 1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.751 -12.273 -0.085 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.057 -13.517 1.110 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.032 -11.635 2.872 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.067 -10.509 1.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.285 -10.961 2.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.129 -11.532 0.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.095 -12.623 2.060 1.00 0.00 H new ATOM 246 N GLU A 18 -1.588 -12.016 0.123 1.00 0.00 N ATOM 247 CA GLU A 18 -0.589 -11.119 0.692 1.00 0.00 C ATOM 248 C GLU A 18 -0.132 -10.089 -0.337 1.00 0.00 C ATOM 249 O GLU A 18 -0.267 -8.886 -0.125 1.00 0.00 O ATOM 250 CB GLU A 18 0.613 -11.919 1.199 1.00 0.00 C ATOM 251 CG GLU A 18 1.230 -11.351 2.466 1.00 0.00 C ATOM 252 CD GLU A 18 2.511 -12.061 2.861 1.00 0.00 C ATOM 253 OE1 GLU A 18 2.423 -13.175 3.417 1.00 0.00 O ATOM 254 OE2 GLU A 18 3.599 -11.504 2.611 1.00 0.00 O ATOM 0 H GLU A 18 -1.290 -12.989 0.050 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.045 -10.591 1.529 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.302 -12.947 1.385 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.373 -11.952 0.418 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.437 -10.291 2.321 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.511 -11.427 3.281 1.00 0.00 H new ATOM 261 N PHE A 19 0.411 -10.574 -1.448 1.00 0.00 N ATOM 262 CA PHE A 19 0.894 -9.702 -2.513 1.00 0.00 C ATOM 263 C PHE A 19 -0.229 -8.829 -3.065 1.00 0.00 C ATOM 264 O PHE A 19 0.012 -7.718 -3.537 1.00 0.00 O ATOM 265 CB PHE A 19 1.506 -10.536 -3.640 1.00 0.00 C ATOM 266 CG PHE A 19 2.663 -9.865 -4.323 1.00 0.00 C ATOM 267 CD1 PHE A 19 2.448 -8.855 -5.247 1.00 0.00 C ATOM 268 CD2 PHE A 19 3.966 -10.243 -4.042 1.00 0.00 C ATOM 269 CE1 PHE A 19 3.510 -8.235 -5.877 1.00 0.00 C ATOM 270 CE2 PHE A 19 5.032 -9.628 -4.669 1.00 0.00 C ATOM 271 CZ PHE A 19 4.804 -8.622 -5.588 1.00 0.00 C ATOM 0 H PHE A 19 0.528 -11.570 -1.635 1.00 0.00 H new ATOM 0 HA PHE A 19 1.658 -9.049 -2.091 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.839 -11.492 -3.234 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.735 -10.754 -4.379 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.438 -8.549 -5.477 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.150 -11.028 -3.324 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.328 -7.449 -6.595 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.043 -9.933 -4.441 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.636 -8.139 -6.079 1.00 0.00 H new ATOM 281 N HIS A 20 -1.457 -9.336 -3.007 1.00 0.00 N ATOM 282 CA HIS A 20 -2.611 -8.595 -3.505 1.00 0.00 C ATOM 283 C HIS A 20 -2.967 -7.445 -2.568 1.00 0.00 C ATOM 284 O HIS A 20 -2.988 -6.284 -2.975 1.00 0.00 O ATOM 285 CB HIS A 20 -3.812 -9.530 -3.667 1.00 0.00 C ATOM 286 CG HIS A 20 -5.039 -8.846 -4.186 1.00 0.00 C ATOM 287 ND1 HIS A 20 -6.244 -8.849 -3.516 1.00 0.00 N ATOM 288 CD2 HIS A 20 -5.243 -8.132 -5.319 1.00 0.00 C ATOM 289 CE1 HIS A 20 -7.137 -8.169 -4.213 1.00 0.00 C ATOM 290 NE2 HIS A 20 -6.555 -7.724 -5.311 1.00 0.00 N ATOM 0 H HIS A 20 -1.678 -10.254 -2.621 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.351 -8.177 -4.478 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.543 -10.339 -4.346 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.040 -9.985 -2.703 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -4.511 -7.923 -6.085 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -8.167 -8.005 -3.932 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -7.006 -7.167 -6.037 1.00 0.00 H new ATOM 299 N LYS A 21 -3.252 -7.776 -1.313 1.00 0.00 N ATOM 300 CA LYS A 21 -3.611 -6.771 -0.319 1.00 0.00 C ATOM 301 C LYS A 21 -2.490 -5.752 -0.140 1.00 0.00 C ATOM 302 O LYS A 21 -2.732 -4.544 -0.128 1.00 0.00 O ATOM 303 CB LYS A 21 -3.927 -7.438 1.021 1.00 0.00 C ATOM 304 CG LYS A 21 -4.353 -6.457 2.102 1.00 0.00 C ATOM 305 CD LYS A 21 -4.955 -7.175 3.300 1.00 0.00 C ATOM 306 CE LYS A 21 -6.475 -7.162 3.251 1.00 0.00 C ATOM 307 NZ LYS A 21 -6.991 -7.555 1.910 1.00 0.00 N ATOM 0 H LYS A 21 -3.241 -8.733 -0.960 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.498 -6.248 -0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.720 -8.172 0.875 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.047 -7.983 1.363 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.492 -5.871 2.423 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.081 -5.756 1.693 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.599 -8.205 3.325 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.615 -6.698 4.220 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.868 -7.843 4.005 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.838 -6.165 3.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.024 -7.665 1.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.751 -6.818 1.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.559 -8.456 1.622 1.00 0.00 H new ATOM 321 N ILE A 22 -1.265 -6.244 0.002 1.00 0.00 N ATOM 322 CA ILE A 22 -0.110 -5.381 0.185 1.00 0.00 C ATOM 323 C ILE A 22 0.090 -4.463 -1.019 1.00 0.00 C ATOM 324 O ILE A 22 0.366 -3.271 -0.867 1.00 0.00 O ATOM 325 CB ILE A 22 1.168 -6.212 0.424 1.00 0.00 C ATOM 326 CG1 ILE A 22 1.560 -6.993 -0.830 1.00 0.00 C ATOM 327 CG2 ILE A 22 0.964 -7.160 1.594 1.00 0.00 C ATOM 328 CD1 ILE A 22 2.452 -6.216 -1.775 1.00 0.00 C ATOM 0 H ILE A 22 -1.048 -7.241 -0.007 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.300 -4.766 1.064 1.00 0.00 H new ATOM 0 HB ILE A 22 1.981 -5.525 0.660 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.071 -7.909 -0.532 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.655 -7.290 -1.360 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.872 -7.741 1.754 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.738 -6.586 2.492 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.135 -7.834 1.376 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.689 -6.833 -2.642 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.936 -5.313 -2.103 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.374 -5.941 -1.262 1.00 0.00 H new ATOM 340 N PHE A 23 -0.060 -5.024 -2.214 1.00 0.00 N ATOM 341 CA PHE A 23 0.096 -4.256 -3.445 1.00 0.00 C ATOM 342 C PHE A 23 -0.947 -3.150 -3.519 1.00 0.00 C ATOM 343 O PHE A 23 -0.615 -1.965 -3.511 1.00 0.00 O ATOM 344 CB PHE A 23 -0.021 -5.173 -4.665 1.00 0.00 C ATOM 345 CG PHE A 23 0.116 -4.450 -5.975 1.00 0.00 C ATOM 346 CD1 PHE A 23 -0.937 -3.708 -6.486 1.00 0.00 C ATOM 347 CD2 PHE A 23 1.298 -4.514 -6.696 1.00 0.00 C ATOM 348 CE1 PHE A 23 -0.815 -3.044 -7.691 1.00 0.00 C ATOM 349 CE2 PHE A 23 1.426 -3.851 -7.902 1.00 0.00 C ATOM 350 CZ PHE A 23 0.369 -3.115 -8.399 1.00 0.00 C ATOM 0 H PHE A 23 -0.289 -6.008 -2.357 1.00 0.00 H new ATOM 0 HA PHE A 23 1.087 -3.801 -3.443 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.746 -5.945 -4.604 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.986 -5.679 -4.638 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.864 -3.648 -5.935 1.00 0.00 H new ATOM 0 HD2 PHE A 23 2.128 -5.088 -6.311 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.644 -2.470 -8.079 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.352 -3.909 -8.455 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.468 -2.595 -9.341 1.00 0.00 H new ATOM 360 N THR A 24 -2.214 -3.547 -3.585 1.00 0.00 N ATOM 361 CA THR A 24 -3.312 -2.596 -3.655 1.00 0.00 C ATOM 362 C THR A 24 -3.222 -1.582 -2.515 1.00 0.00 C ATOM 363 O THR A 24 -3.483 -0.396 -2.705 1.00 0.00 O ATOM 364 CB THR A 24 -4.650 -3.349 -3.620 1.00 0.00 C ATOM 365 OG1 THR A 24 -5.486 -2.923 -4.676 1.00 0.00 O ATOM 366 CG2 THR A 24 -5.424 -3.190 -2.326 1.00 0.00 C ATOM 0 H THR A 24 -2.504 -4.525 -3.591 1.00 0.00 H new ATOM 0 HA THR A 24 -3.246 -2.044 -4.593 1.00 0.00 H new ATOM 0 HB THR A 24 -4.379 -4.400 -3.717 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.334 -3.414 -4.640 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.355 -3.754 -2.387 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.826 -3.566 -1.496 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.648 -2.136 -2.163 1.00 0.00 H new ATOM 374 N SER A 25 -2.848 -2.063 -1.335 1.00 0.00 N ATOM 375 CA SER A 25 -2.715 -1.206 -0.162 1.00 0.00 C ATOM 376 C SER A 25 -1.750 -0.052 -0.427 1.00 0.00 C ATOM 377 O SER A 25 -2.163 1.097 -0.563 1.00 0.00 O ATOM 378 CB SER A 25 -2.234 -2.021 1.038 1.00 0.00 C ATOM 379 OG SER A 25 -3.319 -2.661 1.690 1.00 0.00 O ATOM 0 H SER A 25 -2.631 -3.045 -1.165 1.00 0.00 H new ATOM 0 HA SER A 25 -3.697 -0.787 0.059 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.512 -2.768 0.708 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.717 -1.368 1.741 1.00 0.00 H new ATOM 0 HG SER A 25 -3.482 -3.534 1.275 1.00 0.00 H new ATOM 385 N SER A 26 -0.459 -0.374 -0.488 1.00 0.00 N ATOM 386 CA SER A 26 0.583 0.625 -0.721 1.00 0.00 C ATOM 387 C SER A 26 0.259 1.514 -1.919 1.00 0.00 C ATOM 388 O SER A 26 0.484 2.722 -1.879 1.00 0.00 O ATOM 389 CB SER A 26 1.932 -0.062 -0.937 1.00 0.00 C ATOM 390 OG SER A 26 2.892 0.846 -1.449 1.00 0.00 O ATOM 0 H SER A 26 -0.108 -1.325 -0.379 1.00 0.00 H new ATOM 0 HA SER A 26 0.632 1.260 0.164 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.287 -0.477 0.006 1.00 0.00 H new ATOM 0 HB3 SER A 26 1.812 -0.897 -1.628 1.00 0.00 H new ATOM 0 HG SER A 26 3.746 0.382 -1.577 1.00 0.00 H new ATOM 396 N ILE A 27 -0.271 0.920 -2.981 1.00 0.00 N ATOM 397 CA ILE A 27 -0.622 1.683 -4.174 1.00 0.00 C ATOM 398 C ILE A 27 -1.728 2.685 -3.851 1.00 0.00 C ATOM 399 O ILE A 27 -1.672 3.845 -4.256 1.00 0.00 O ATOM 400 CB ILE A 27 -1.064 0.750 -5.331 1.00 0.00 C ATOM 401 CG1 ILE A 27 0.154 0.283 -6.132 1.00 0.00 C ATOM 402 CG2 ILE A 27 -2.063 1.443 -6.251 1.00 0.00 C ATOM 403 CD1 ILE A 27 1.225 -0.378 -5.291 1.00 0.00 C ATOM 0 H ILE A 27 -0.466 -0.079 -3.042 1.00 0.00 H new ATOM 0 HA ILE A 27 0.266 2.224 -4.501 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.556 -0.118 -4.891 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.175 -0.417 -6.900 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.588 1.140 -6.647 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -2.353 0.763 -7.052 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.946 1.729 -5.680 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.605 2.334 -6.680 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.054 -0.681 -5.930 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.584 0.326 -4.540 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.809 -1.256 -4.796 1.00 0.00 H new ATOM 415 N LEU A 28 -2.729 2.221 -3.113 1.00 0.00 N ATOM 416 CA LEU A 28 -3.858 3.054 -2.716 1.00 0.00 C ATOM 417 C LEU A 28 -3.407 4.203 -1.828 1.00 0.00 C ATOM 418 O LEU A 28 -3.590 5.372 -2.155 1.00 0.00 O ATOM 419 CB LEU A 28 -4.870 2.199 -1.961 1.00 0.00 C ATOM 420 CG LEU A 28 -6.013 1.659 -2.807 1.00 0.00 C ATOM 421 CD1 LEU A 28 -5.482 0.939 -4.039 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.889 0.732 -1.981 1.00 0.00 C ATOM 0 H LEU A 28 -2.781 1.260 -2.774 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.311 3.473 -3.614 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.346 1.358 -1.506 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.288 2.791 -1.147 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.619 2.501 -3.143 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.318 0.562 -4.628 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.897 1.633 -4.642 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.851 0.106 -3.730 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.703 0.353 -2.600 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.292 -0.103 -1.616 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.302 1.280 -1.134 1.00 0.00 H new ATOM 434 N VAL A 29 -2.842 3.840 -0.692 1.00 0.00 N ATOM 435 CA VAL A 29 -2.368 4.799 0.298 1.00 0.00 C ATOM 436 C VAL A 29 -1.303 5.733 -0.271 1.00 0.00 C ATOM 437 O VAL A 29 -1.386 6.943 -0.091 1.00 0.00 O ATOM 438 CB VAL A 29 -1.795 4.086 1.542 1.00 0.00 C ATOM 439 CG1 VAL A 29 -2.905 3.753 2.527 1.00 0.00 C ATOM 440 CG2 VAL A 29 -1.023 2.831 1.155 1.00 0.00 C ATOM 0 H VAL A 29 -2.696 2.866 -0.425 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.236 5.392 0.586 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.097 4.769 2.026 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.481 3.251 3.397 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -3.399 4.672 2.843 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.632 3.097 2.048 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.633 2.353 2.053 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.688 2.141 0.636 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.196 3.101 0.499 1.00 0.00 H new ATOM 450 N PHE A 30 -0.309 5.179 -0.960 1.00 0.00 N ATOM 451 CA PHE A 30 0.756 5.994 -1.549 1.00 0.00 C ATOM 452 C PHE A 30 0.175 6.983 -2.558 1.00 0.00 C ATOM 453 O PHE A 30 0.668 8.103 -2.713 1.00 0.00 O ATOM 454 CB PHE A 30 1.795 5.102 -2.230 1.00 0.00 C ATOM 455 CG PHE A 30 3.061 5.825 -2.592 1.00 0.00 C ATOM 456 CD1 PHE A 30 4.115 5.897 -1.695 1.00 0.00 C ATOM 457 CD2 PHE A 30 3.197 6.433 -3.831 1.00 0.00 C ATOM 458 CE1 PHE A 30 5.280 6.562 -2.026 1.00 0.00 C ATOM 459 CE2 PHE A 30 4.361 7.098 -4.167 1.00 0.00 C ATOM 460 CZ PHE A 30 5.404 7.163 -3.263 1.00 0.00 C ATOM 0 H PHE A 30 -0.216 4.177 -1.125 1.00 0.00 H new ATOM 0 HA PHE A 30 1.242 6.553 -0.750 1.00 0.00 H new ATOM 0 HB2 PHE A 30 2.038 4.270 -1.569 1.00 0.00 H new ATOM 0 HB3 PHE A 30 1.359 4.675 -3.133 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.025 5.428 -0.726 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.385 6.386 -4.541 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.093 6.612 -1.317 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.455 7.567 -5.135 1.00 0.00 H new ATOM 0 HZ PHE A 30 6.314 7.683 -3.523 1.00 0.00 H new ATOM 470 N PHE A 31 -0.893 6.560 -3.220 1.00 0.00 N ATOM 471 CA PHE A 31 -1.582 7.389 -4.200 1.00 0.00 C ATOM 472 C PHE A 31 -2.713 8.151 -3.525 1.00 0.00 C ATOM 473 O PHE A 31 -3.232 9.128 -4.063 1.00 0.00 O ATOM 474 CB PHE A 31 -2.132 6.535 -5.343 1.00 0.00 C ATOM 475 CG PHE A 31 -1.074 6.041 -6.290 1.00 0.00 C ATOM 476 CD1 PHE A 31 0.017 5.326 -5.821 1.00 0.00 C ATOM 477 CD2 PHE A 31 -1.172 6.292 -7.649 1.00 0.00 C ATOM 478 CE1 PHE A 31 0.991 4.872 -6.689 1.00 0.00 C ATOM 479 CE2 PHE A 31 -0.201 5.841 -8.522 1.00 0.00 C ATOM 480 CZ PHE A 31 0.882 5.130 -8.042 1.00 0.00 C ATOM 0 H PHE A 31 -1.305 5.636 -3.094 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.868 8.099 -4.618 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -2.660 5.679 -4.924 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.864 7.119 -5.902 1.00 0.00 H new ATOM 0 HD1 PHE A 31 0.107 5.121 -4.764 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -2.017 6.846 -8.030 1.00 0.00 H new ATOM 0 HE1 PHE A 31 1.836 4.316 -6.311 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -0.288 6.044 -9.579 1.00 0.00 H new ATOM 0 HZ PHE A 31 1.642 4.777 -8.723 1.00 0.00 H new ATOM 490 N GLY A 32 -3.061 7.713 -2.318 1.00 0.00 N ATOM 491 CA GLY A 32 -4.087 8.374 -1.553 1.00 0.00 C ATOM 492 C GLY A 32 -3.514 9.646 -0.994 1.00 0.00 C ATOM 493 O GLY A 32 -4.140 10.705 -1.013 1.00 0.00 O ATOM 0 H GLY A 32 -2.642 6.904 -1.859 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.950 8.591 -2.183 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -4.435 7.728 -0.747 1.00 0.00 H new ATOM 497 N VAL A 33 -2.274 9.518 -0.544 1.00 0.00 N ATOM 498 CA VAL A 33 -1.513 10.627 -0.015 1.00 0.00 C ATOM 499 C VAL A 33 -1.049 11.516 -1.156 1.00 0.00 C ATOM 500 O VAL A 33 -1.395 12.682 -1.233 1.00 0.00 O ATOM 501 CB VAL A 33 -0.283 10.147 0.772 1.00 0.00 C ATOM 502 CG1 VAL A 33 -0.649 9.869 2.214 1.00 0.00 C ATOM 503 CG2 VAL A 33 0.354 8.925 0.134 1.00 0.00 C ATOM 0 H VAL A 33 -1.769 8.632 -0.538 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.162 11.181 0.663 1.00 0.00 H new ATOM 0 HB VAL A 33 0.455 10.949 0.748 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.235 9.530 2.755 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.029 10.780 2.675 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.416 9.096 2.252 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.220 8.618 0.721 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.371 8.111 0.103 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.671 9.168 -0.880 1.00 0.00 H new ATOM 513 N ALA A 34 -0.276 10.949 -2.069 1.00 0.00 N ATOM 514 CA ALA A 34 0.204 11.709 -3.213 1.00 0.00 C ATOM 515 C ALA A 34 -0.941 12.531 -3.797 1.00 0.00 C ATOM 516 O ALA A 34 -0.803 13.725 -4.050 1.00 0.00 O ATOM 517 CB ALA A 34 0.781 10.772 -4.264 1.00 0.00 C ATOM 0 H ALA A 34 0.030 9.976 -2.042 1.00 0.00 H new ATOM 0 HA ALA A 34 0.995 12.385 -2.889 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.136 11.354 -5.114 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.612 10.212 -3.835 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.009 10.078 -4.596 1.00 0.00 H new ATOM 523 N ALA A 35 -2.086 11.878 -3.968 1.00 0.00 N ATOM 524 CA ALA A 35 -3.278 12.533 -4.487 1.00 0.00 C ATOM 525 C ALA A 35 -3.773 13.621 -3.535 1.00 0.00 C ATOM 526 O ALA A 35 -3.632 14.812 -3.812 1.00 0.00 O ATOM 527 CB ALA A 35 -4.372 11.503 -4.727 1.00 0.00 C ATOM 0 H ALA A 35 -2.212 10.889 -3.753 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.020 13.010 -5.432 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.261 12.000 -5.115 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.024 10.765 -5.450 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.615 11.005 -3.788 1.00 0.00 H new ATOM 533 N PHE A 36 -4.361 13.202 -2.415 1.00 0.00 N ATOM 534 CA PHE A 36 -4.889 14.139 -1.425 1.00 0.00 C ATOM 535 C PHE A 36 -3.772 14.926 -0.744 1.00 0.00 C ATOM 536 O PHE A 36 -3.800 16.157 -0.710 1.00 0.00 O ATOM 537 CB PHE A 36 -5.716 13.392 -0.375 1.00 0.00 C ATOM 538 CG PHE A 36 -7.198 13.506 -0.587 1.00 0.00 C ATOM 539 CD1 PHE A 36 -7.781 14.733 -0.856 1.00 0.00 C ATOM 540 CD2 PHE A 36 -8.008 12.384 -0.518 1.00 0.00 C ATOM 541 CE1 PHE A 36 -9.146 14.840 -1.051 1.00 0.00 C ATOM 542 CE2 PHE A 36 -9.373 12.484 -0.712 1.00 0.00 C ATOM 543 CZ PHE A 36 -9.942 13.714 -0.979 1.00 0.00 C ATOM 0 H PHE A 36 -4.484 12.219 -2.171 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.528 14.848 -1.951 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.436 12.339 -0.385 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.468 13.778 0.614 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.163 15.617 -0.914 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.568 11.420 -0.310 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -9.589 15.803 -1.259 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -9.994 11.602 -0.655 1.00 0.00 H new ATOM 0 HZ PHE A 36 -11.008 13.795 -1.131 1.00 0.00 H new ATOM 553 N ALA A 37 -2.789 14.215 -0.197 1.00 0.00 N ATOM 554 CA ALA A 37 -1.666 14.853 0.487 1.00 0.00 C ATOM 555 C ALA A 37 -1.047 15.969 -0.356 1.00 0.00 C ATOM 556 O ALA A 37 -0.804 17.067 0.148 1.00 0.00 O ATOM 557 CB ALA A 37 -0.610 13.816 0.849 1.00 0.00 C ATOM 0 H ALA A 37 -2.747 13.196 -0.214 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.051 15.306 1.401 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.221 14.305 1.358 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.048 13.066 1.507 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -0.247 13.335 -0.059 1.00 0.00 H new ATOM 563 N HIS A 38 -0.788 15.698 -1.637 1.00 0.00 N ATOM 564 CA HIS A 38 -0.196 16.714 -2.505 1.00 0.00 C ATOM 565 C HIS A 38 -1.190 17.837 -2.782 1.00 0.00 C ATOM 566 O HIS A 38 -0.841 19.013 -2.724 1.00 0.00 O ATOM 567 CB HIS A 38 0.278 16.100 -3.823 1.00 0.00 C ATOM 568 CG HIS A 38 1.194 16.991 -4.602 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.952 17.365 -5.908 1.00 0.00 N ATOM 570 CD2 HIS A 38 2.360 17.585 -4.254 1.00 0.00 C ATOM 571 CE1 HIS A 38 1.928 18.148 -6.328 1.00 0.00 C ATOM 572 NE2 HIS A 38 2.795 18.299 -5.344 1.00 0.00 N ATOM 0 H HIS A 38 -0.975 14.802 -2.088 1.00 0.00 H new ATOM 0 HA HIS A 38 0.667 17.130 -1.985 1.00 0.00 H new ATOM 0 HB2 HIS A 38 0.789 15.160 -3.614 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -0.591 15.860 -4.436 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.856 17.511 -3.297 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.004 18.590 -7.310 1.00 0.00 H new ATOM 0 HE2 HIS A 38 3.649 18.855 -5.386 1.00 0.00 H new ATOM 581 N LEU A 39 -2.433 17.471 -3.075 1.00 0.00 N ATOM 582 CA LEU A 39 -3.469 18.460 -3.346 1.00 0.00 C ATOM 583 C LEU A 39 -3.816 19.242 -2.082 1.00 0.00 C ATOM 584 O LEU A 39 -4.419 20.313 -2.150 1.00 0.00 O ATOM 585 CB LEU A 39 -4.720 17.783 -3.907 1.00 0.00 C ATOM 586 CG LEU A 39 -5.404 18.533 -5.050 1.00 0.00 C ATOM 587 CD1 LEU A 39 -5.856 19.909 -4.588 1.00 0.00 C ATOM 588 CD2 LEU A 39 -4.469 18.648 -6.244 1.00 0.00 C ATOM 0 H LEU A 39 -2.746 16.502 -3.131 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.085 19.159 -4.089 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.449 16.787 -4.257 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -5.438 17.652 -3.097 1.00 0.00 H new ATOM 0 HG LEU A 39 -6.285 17.969 -5.357 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.341 20.429 -5.414 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -6.560 19.803 -3.763 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -4.991 20.483 -4.255 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -4.971 19.184 -7.049 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -3.570 19.191 -5.951 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -4.194 17.651 -6.588 1.00 0.00 H new ATOM 600 N LEU A 40 -3.433 18.700 -0.928 1.00 0.00 N ATOM 601 CA LEU A 40 -3.705 19.351 0.345 1.00 0.00 C ATOM 602 C LEU A 40 -2.588 20.325 0.708 1.00 0.00 C ATOM 603 O LEU A 40 -2.819 21.309 1.409 1.00 0.00 O ATOM 604 CB LEU A 40 -3.874 18.307 1.452 1.00 0.00 C ATOM 605 CG LEU A 40 -5.319 17.880 1.724 1.00 0.00 C ATOM 606 CD1 LEU A 40 -5.969 17.353 0.455 1.00 0.00 C ATOM 607 CD2 LEU A 40 -5.364 16.831 2.824 1.00 0.00 C ATOM 0 H LEU A 40 -2.935 17.813 -0.851 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.633 19.914 0.246 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -3.293 17.423 1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -3.449 18.705 2.374 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.880 18.753 2.057 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.995 17.055 0.669 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -5.969 18.134 -0.305 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -5.409 16.492 0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -6.398 16.538 3.005 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.788 15.958 2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -4.938 17.244 3.738 1.00 0.00 H new ATOM 619 N VAL A 41 -1.377 20.052 0.227 1.00 0.00 N ATOM 620 CA VAL A 41 -0.240 20.921 0.512 1.00 0.00 C ATOM 621 C VAL A 41 -0.406 22.276 -0.165 1.00 0.00 C ATOM 622 O VAL A 41 0.133 23.281 0.298 1.00 0.00 O ATOM 623 CB VAL A 41 1.099 20.283 0.080 1.00 0.00 C ATOM 624 CG1 VAL A 41 1.196 20.173 -1.436 1.00 0.00 C ATOM 625 CG2 VAL A 41 2.269 21.078 0.640 1.00 0.00 C ATOM 0 H VAL A 41 -1.160 19.244 -0.356 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.215 21.061 1.593 1.00 0.00 H new ATOM 0 HB VAL A 41 1.139 19.273 0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.150 19.720 -1.708 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.381 19.553 -1.809 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.127 21.167 -1.878 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.206 20.616 0.327 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.226 22.101 0.266 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.215 21.087 1.729 1.00 0.00 H new