USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS :FLIP no HD1:sc= -0.107 F(o=-0.71,f=-0.11) USER MOD Single : A 15 MET CE :methyl 177:sc= -0.899 (180deg=-0.922) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.0134 X(o=-0.013,f=0) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 -6.745 0.438 -0.975 1.00 0.00 N ATOM 182 CA TRP A 11 -5.963 0.471 -2.249 1.00 0.00 C ATOM 183 C TRP A 11 -4.879 1.550 -2.190 1.00 0.00 C ATOM 184 O TRP A 11 -3.742 1.288 -2.526 1.00 0.00 O ATOM 185 CB TRP A 11 -6.937 0.825 -3.379 1.00 0.00 C ATOM 186 CG TRP A 11 -6.766 -0.075 -4.561 1.00 0.00 C ATOM 187 CD1 TRP A 11 -7.763 -0.342 -5.427 1.00 0.00 C ATOM 188 CD2 TRP A 11 -5.599 -0.815 -5.037 1.00 0.00 C ATOM 189 NE1 TRP A 11 -7.298 -1.201 -6.402 1.00 0.00 N ATOM 190 CE2 TRP A 11 -5.969 -1.523 -6.208 1.00 0.00 C ATOM 191 CE3 TRP A 11 -4.276 -0.947 -4.580 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -5.056 -2.329 -6.893 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -3.359 -1.752 -5.263 1.00 0.00 C ATOM 194 CH2 TRP A 11 -3.745 -2.443 -6.417 1.00 0.00 C ATOM 0 HA TRP A 11 -5.487 -0.496 -2.412 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.961 0.753 -3.012 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.780 1.860 -3.684 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -8.766 0.053 -5.368 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -7.866 -1.555 -7.172 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -3.964 -0.420 -3.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.360 -2.860 -7.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.347 -1.841 -4.898 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.032 -3.063 -6.940 1.00 0.00 H new ATOM 205 N ALA A 12 -5.218 2.747 -1.773 1.00 0.00 N ATOM 206 CA ALA A 12 -4.195 3.834 -1.701 1.00 0.00 C ATOM 207 C ALA A 12 -3.081 3.442 -0.720 1.00 0.00 C ATOM 208 O ALA A 12 -1.920 3.679 -0.996 1.00 0.00 O ATOM 209 CB ALA A 12 -4.911 5.114 -1.258 1.00 0.00 C ATOM 0 H ALA A 12 -6.157 3.016 -1.480 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.725 3.996 -2.671 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.191 5.930 -1.195 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.685 5.368 -1.983 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.367 4.956 -0.281 1.00 0.00 H new ATOM 215 N LYS A 13 -3.425 2.842 0.398 1.00 0.00 N ATOM 216 CA LYS A 13 -2.397 2.416 1.398 1.00 0.00 C ATOM 217 C LYS A 13 -1.595 1.265 0.772 1.00 0.00 C ATOM 218 O LYS A 13 -0.382 1.273 0.818 1.00 0.00 O ATOM 219 CB LYS A 13 -3.170 1.966 2.645 1.00 0.00 C ATOM 220 CG LYS A 13 -2.272 2.072 3.881 1.00 0.00 C ATOM 221 CD LYS A 13 -3.117 1.922 5.151 1.00 0.00 C ATOM 222 CE LYS A 13 -3.024 0.489 5.692 1.00 0.00 C ATOM 223 NZ LYS A 13 -1.951 0.495 6.731 1.00 0.00 N ATOM 0 H LYS A 13 -4.387 2.628 0.661 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.699 3.207 1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.058 2.584 2.776 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.512 0.939 2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.504 1.299 3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.758 3.033 3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.773 2.626 5.909 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.156 2.169 4.935 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.976 0.174 6.119 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.786 -0.212 4.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.849 -0.460 7.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.051 0.788 6.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.205 1.161 7.488 1.00 0.00 H new ATOM 237 N HIS A 14 -2.277 0.303 0.185 1.00 0.00 N ATOM 238 CA HIS A 14 -1.614 -0.868 -0.478 1.00 0.00 C ATOM 239 C HIS A 14 -0.671 -0.337 -1.569 1.00 0.00 C ATOM 240 O HIS A 14 0.465 -0.764 -1.654 1.00 0.00 O ATOM 241 CB HIS A 14 -2.760 -1.704 -1.074 1.00 0.00 C ATOM 242 CG HIS A 14 -2.252 -2.951 -1.757 1.00 0.00 C ATOM 243 ND1 HIS A 14 -1.357 -3.141 -2.784 1.00 0.00 N flip ATOM 244 CD2 HIS A 14 -2.678 -4.221 -1.396 1.00 0.00 C flip ATOM 245 CE1 HIS A 14 -1.231 -4.501 -3.055 1.00 0.00 C flip ATOM 246 NE2 HIS A 14 -2.048 -5.104 -2.190 1.00 0.00 N flip ATOM 0 H HIS A 14 -3.296 0.283 0.138 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.018 -1.474 0.204 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.456 -1.982 -0.283 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.316 -1.099 -1.790 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.388 -4.458 -0.617 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.607 -4.967 -3.803 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.179 -6.114 -2.137 1.00 0.00 H new ATOM 254 N MET A 15 -1.134 0.588 -2.383 1.00 0.00 N ATOM 255 CA MET A 15 -0.292 1.177 -3.475 1.00 0.00 C ATOM 256 C MET A 15 0.881 1.935 -2.841 1.00 0.00 C ATOM 257 O MET A 15 2.015 1.738 -3.234 1.00 0.00 O ATOM 258 CB MET A 15 -1.199 2.131 -4.267 1.00 0.00 C ATOM 259 CG MET A 15 -0.621 2.387 -5.663 1.00 0.00 C ATOM 260 SD MET A 15 -1.620 1.543 -6.916 1.00 0.00 S ATOM 261 CE MET A 15 -0.880 -0.099 -6.746 1.00 0.00 C ATOM 0 H MET A 15 -2.080 0.966 -2.333 1.00 0.00 H new ATOM 0 HA MET A 15 0.117 0.414 -4.137 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.198 1.704 -4.353 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.301 3.074 -3.731 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.599 3.458 -5.865 1.00 0.00 H new ATOM 0 HG3 MET A 15 0.409 2.033 -5.709 1.00 0.00 H new ATOM 0 HE1 MET A 15 -1.395 -0.800 -7.403 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.174 -0.053 -7.019 1.00 0.00 H new ATOM 0 HE3 MET A 15 -0.973 -0.435 -5.713 1.00 0.00 H new ATOM 271 N TRP A 16 0.625 2.782 -1.867 1.00 0.00 N ATOM 272 CA TRP A 16 1.734 3.539 -1.204 1.00 0.00 C ATOM 273 C TRP A 16 2.665 2.547 -0.494 1.00 0.00 C ATOM 274 O TRP A 16 3.859 2.766 -0.449 1.00 0.00 O ATOM 275 CB TRP A 16 1.086 4.534 -0.234 1.00 0.00 C ATOM 276 CG TRP A 16 1.964 5.735 -0.056 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.204 6.330 1.132 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.713 6.499 -1.052 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.050 7.404 0.938 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.394 7.551 -0.390 1.00 0.00 C ATOM 281 CE3 TRP A 16 2.870 6.386 -2.444 1.00 0.00 C ATOM 282 CZ2 TRP A 16 4.199 8.455 -1.090 1.00 0.00 C ATOM 283 CZ3 TRP A 16 3.676 7.290 -3.149 1.00 0.00 C ATOM 284 CH2 TRP A 16 4.339 8.322 -2.475 1.00 0.00 C ATOM 0 H TRP A 16 -0.307 2.980 -1.504 1.00 0.00 H new ATOM 0 HA TRP A 16 2.344 4.090 -1.919 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.112 4.841 -0.614 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.915 4.054 0.730 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.799 6.016 2.083 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.380 8.014 1.685 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.364 5.594 -2.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.709 9.250 -0.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.786 7.190 -4.219 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.959 9.015 -3.024 1.00 0.00 H new ATOM 295 N ASN A 17 2.130 1.465 0.036 1.00 0.00 N ATOM 296 CA ASN A 17 2.953 0.426 0.730 1.00 0.00 C ATOM 297 C ASN A 17 3.931 -0.150 -0.304 1.00 0.00 C ATOM 298 O ASN A 17 5.078 -0.398 0.020 1.00 0.00 O ATOM 299 CB ASN A 17 1.968 -0.640 1.229 1.00 0.00 C ATOM 300 CG ASN A 17 2.711 -1.758 1.962 1.00 0.00 C ATOM 301 OD1 ASN A 17 2.955 -2.808 1.405 1.00 0.00 O ATOM 302 ND2 ASN A 17 3.086 -1.586 3.200 1.00 0.00 N ATOM 0 H ASN A 17 1.131 1.259 0.013 1.00 0.00 H new ATOM 0 HA ASN A 17 3.528 0.815 1.571 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.237 -0.184 1.896 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.415 -1.055 0.386 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.580 -2.331 3.691 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.885 -0.707 3.676 1.00 0.00 H new ATOM 309 N PHE A 18 3.485 -0.339 -1.532 1.00 0.00 N ATOM 310 CA PHE A 18 4.362 -0.874 -2.623 1.00 0.00 C ATOM 311 C PHE A 18 5.537 0.106 -2.780 1.00 0.00 C ATOM 312 O PHE A 18 6.676 -0.298 -2.920 1.00 0.00 O ATOM 313 CB PHE A 18 3.496 -0.894 -3.892 1.00 0.00 C ATOM 314 CG PHE A 18 4.320 -1.346 -5.075 1.00 0.00 C ATOM 315 CD1 PHE A 18 4.672 -2.693 -5.219 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.735 -0.408 -6.029 1.00 0.00 C ATOM 317 CE1 PHE A 18 5.438 -3.102 -6.316 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.501 -0.817 -7.126 1.00 0.00 C ATOM 319 CZ PHE A 18 5.853 -2.164 -7.269 1.00 0.00 C ATOM 0 H PHE A 18 2.529 -0.139 -1.824 1.00 0.00 H new ATOM 0 HA PHE A 18 4.753 -1.871 -2.420 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.648 -1.564 -3.752 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.090 0.100 -4.080 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.352 -3.416 -4.484 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.464 0.631 -5.918 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.709 -4.141 -6.428 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.820 -0.094 -7.862 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.445 -2.480 -8.115 1.00 0.00 H new ATOM 329 N ILE A 19 5.240 1.388 -2.741 1.00 0.00 N ATOM 330 CA ILE A 19 6.284 2.452 -2.866 1.00 0.00 C ATOM 331 C ILE A 19 7.165 2.391 -1.607 1.00 0.00 C ATOM 332 O ILE A 19 8.374 2.463 -1.712 1.00 0.00 O ATOM 333 CB ILE A 19 5.500 3.772 -3.019 1.00 0.00 C ATOM 334 CG1 ILE A 19 5.279 4.048 -4.510 1.00 0.00 C ATOM 335 CG2 ILE A 19 6.231 4.966 -2.393 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.869 3.620 -4.919 1.00 0.00 C ATOM 0 H ILE A 19 4.292 1.745 -2.625 1.00 0.00 H new ATOM 0 HA ILE A 19 6.955 2.341 -3.718 1.00 0.00 H new ATOM 0 HB ILE A 19 4.552 3.656 -2.494 1.00 0.00 H new ATOM 0 HG12 ILE A 19 5.420 5.109 -4.716 1.00 0.00 H new ATOM 0 HG13 ILE A 19 6.018 3.507 -5.102 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.636 5.869 -2.529 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.378 4.785 -1.328 1.00 0.00 H new ATOM 0 HG23 ILE A 19 7.200 5.094 -2.876 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.721 3.820 -5.980 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.743 2.554 -4.730 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.136 4.180 -4.339 1.00 0.00 H new ATOM 348 N SER A 20 6.567 2.250 -0.441 1.00 0.00 N ATOM 349 CA SER A 20 7.340 2.170 0.842 1.00 0.00 C ATOM 350 C SER A 20 8.263 0.945 0.816 1.00 0.00 C ATOM 351 O SER A 20 9.385 1.028 1.276 1.00 0.00 O ATOM 352 CB SER A 20 6.313 2.030 1.969 1.00 0.00 C ATOM 353 OG SER A 20 5.720 3.295 2.228 1.00 0.00 O ATOM 0 H SER A 20 5.556 2.186 -0.326 1.00 0.00 H new ATOM 0 HA SER A 20 7.959 3.056 0.986 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.546 1.307 1.689 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.795 1.651 2.870 1.00 0.00 H new ATOM 0 HG SER A 20 5.061 3.206 2.948 1.00 0.00 H new ATOM 359 N GLY A 21 7.805 -0.168 0.282 1.00 0.00 N ATOM 360 CA GLY A 21 8.633 -1.410 0.203 1.00 0.00 C ATOM 361 C GLY A 21 9.848 -1.127 -0.688 1.00 0.00 C ATOM 362 O GLY A 21 10.962 -1.438 -0.312 1.00 0.00 O ATOM 0 H GLY A 21 6.868 -0.264 -0.110 1.00 0.00 H new ATOM 0 HA2 GLY A 21 8.956 -1.714 1.199 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.046 -2.232 -0.207 1.00 0.00 H new ATOM 366 N ILE A 22 9.631 -0.535 -1.843 1.00 0.00 N ATOM 367 CA ILE A 22 10.752 -0.200 -2.784 1.00 0.00 C ATOM 368 C ILE A 22 11.691 0.787 -2.069 1.00 0.00 C ATOM 369 O ILE A 22 12.892 0.584 -2.035 1.00 0.00 O ATOM 370 CB ILE A 22 10.087 0.426 -4.026 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.291 -0.632 -4.810 1.00 0.00 C ATOM 372 CG2 ILE A 22 11.119 1.077 -4.956 1.00 0.00 C ATOM 373 CD1 ILE A 22 10.206 -1.689 -5.441 1.00 0.00 C ATOM 0 H ILE A 22 8.706 -0.265 -2.178 1.00 0.00 H new ATOM 0 HA ILE A 22 11.346 -1.063 -3.083 1.00 0.00 H new ATOM 0 HB ILE A 22 9.408 1.200 -3.667 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.581 -1.120 -4.142 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.710 -0.143 -5.591 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.611 1.507 -5.819 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.649 1.863 -4.418 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.832 0.324 -5.292 1.00 0.00 H new ATOM 0 HD11 ILE A 22 9.602 -2.416 -5.984 1.00 0.00 H new ATOM 0 HD12 ILE A 22 10.899 -1.206 -6.130 1.00 0.00 H new ATOM 0 HD13 ILE A 22 10.768 -2.198 -4.658 1.00 0.00 H new ATOM 385 N GLN A 23 11.128 1.834 -1.500 1.00 0.00 N ATOM 386 CA GLN A 23 11.917 2.873 -0.759 1.00 0.00 C ATOM 387 C GLN A 23 12.707 2.216 0.384 1.00 0.00 C ATOM 388 O GLN A 23 13.859 2.536 0.612 1.00 0.00 O ATOM 389 CB GLN A 23 10.892 3.882 -0.217 1.00 0.00 C ATOM 390 CG GLN A 23 11.345 5.328 -0.456 1.00 0.00 C ATOM 391 CD GLN A 23 10.448 6.020 -1.493 1.00 0.00 C ATOM 392 OE1 GLN A 23 10.912 6.409 -2.546 1.00 0.00 O ATOM 393 NE2 GLN A 23 9.175 6.201 -1.250 1.00 0.00 N ATOM 0 H GLN A 23 10.124 2.013 -1.521 1.00 0.00 H new ATOM 0 HA GLN A 23 12.643 3.369 -1.403 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.928 3.717 -0.699 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.747 3.717 0.851 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.317 5.882 0.482 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.379 5.337 -0.800 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.773 5.879 -0.370 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.585 6.664 -1.941 1.00 0.00 H new