USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 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 : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 79:sc= 0.0214 USER MOD Single : A 23 GLN : amide:sc= -0.272 X(o=-0.27,f=-0.041) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 -6.524 -0.441 0.410 1.00 0.00 N ATOM 182 CA TRP A 11 -6.003 0.415 1.521 1.00 0.00 C ATOM 183 C TRP A 11 -4.703 -0.126 2.124 1.00 0.00 C ATOM 184 O TRP A 11 -3.718 0.585 2.135 1.00 0.00 O ATOM 185 CB TRP A 11 -7.105 0.480 2.589 1.00 0.00 C ATOM 186 CG TRP A 11 -7.234 1.880 3.093 1.00 0.00 C ATOM 187 CD1 TRP A 11 -7.546 2.948 2.327 1.00 0.00 C ATOM 188 CD2 TRP A 11 -7.061 2.383 4.450 1.00 0.00 C ATOM 189 NE1 TRP A 11 -7.579 4.076 3.122 1.00 0.00 N ATOM 190 CE2 TRP A 11 -7.287 3.782 4.438 1.00 0.00 C ATOM 191 CE3 TRP A 11 -6.736 1.773 5.673 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -7.191 4.546 5.605 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -6.640 2.536 6.844 1.00 0.00 C ATOM 194 CH2 TRP A 11 -6.866 3.918 6.812 1.00 0.00 C ATOM 0 HA TRP A 11 -5.760 1.404 1.133 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -8.053 0.146 2.168 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.867 -0.193 3.413 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -7.738 2.923 1.265 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -7.793 5.012 2.779 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.559 0.708 5.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -7.366 5.611 5.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -6.390 2.055 7.778 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -6.789 4.499 7.719 1.00 0.00 H new ATOM 205 N ALA A 12 -4.688 -1.345 2.612 1.00 0.00 N ATOM 206 CA ALA A 12 -3.430 -1.900 3.208 1.00 0.00 C ATOM 207 C ALA A 12 -2.377 -2.138 2.117 1.00 0.00 C ATOM 208 O ALA A 12 -1.211 -1.889 2.350 1.00 0.00 O ATOM 209 CB ALA A 12 -3.786 -3.217 3.904 1.00 0.00 C ATOM 0 H ALA A 12 -5.489 -1.977 2.623 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.008 -1.195 3.924 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.889 -3.647 4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.524 -3.028 4.684 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.199 -3.914 3.175 1.00 0.00 H new ATOM 215 N LYS A 13 -2.775 -2.604 0.953 1.00 0.00 N ATOM 216 CA LYS A 13 -1.805 -2.856 -0.164 1.00 0.00 C ATOM 217 C LYS A 13 -1.163 -1.519 -0.567 1.00 0.00 C ATOM 218 O LYS A 13 0.044 -1.426 -0.692 1.00 0.00 O ATOM 219 CB LYS A 13 -2.618 -3.455 -1.322 1.00 0.00 C ATOM 220 CG LYS A 13 -2.943 -4.928 -1.050 1.00 0.00 C ATOM 221 CD LYS A 13 -3.709 -5.517 -2.240 1.00 0.00 C ATOM 222 CE LYS A 13 -4.311 -6.879 -1.871 1.00 0.00 C ATOM 223 NZ LYS A 13 -3.370 -7.919 -2.385 1.00 0.00 N ATOM 0 H LYS A 13 -3.745 -2.823 0.728 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.006 -3.539 0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.542 -2.892 -1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.056 -3.367 -2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.023 -5.489 -0.884 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.539 -5.017 -0.142 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.501 -4.833 -2.544 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.039 -5.628 -3.092 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.434 -6.968 -0.792 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.299 -6.998 -2.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.739 -8.864 -2.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.277 -7.824 -3.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.438 -7.794 -1.940 1.00 0.00 H new ATOM 237 N HIS A 14 -1.972 -0.499 -0.751 1.00 0.00 N ATOM 238 CA HIS A 14 -1.476 0.860 -1.131 1.00 0.00 C ATOM 239 C HIS A 14 -0.616 1.399 0.022 1.00 0.00 C ATOM 240 O HIS A 14 0.445 1.940 -0.221 1.00 0.00 O ATOM 241 CB HIS A 14 -2.737 1.706 -1.356 1.00 0.00 C ATOM 242 CG HIS A 14 -2.382 3.088 -1.834 1.00 0.00 C ATOM 243 ND1 HIS A 14 -2.061 3.366 -3.155 1.00 0.00 N ATOM 244 CD2 HIS A 14 -2.298 4.287 -1.169 1.00 0.00 C ATOM 245 CE1 HIS A 14 -1.802 4.682 -3.240 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.931 5.292 -2.060 1.00 0.00 N ATOM 0 H HIS A 14 -2.985 -0.558 -0.650 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.856 0.867 -2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.380 1.218 -2.088 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.304 1.773 -0.428 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.488 4.429 -0.115 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.523 5.186 -4.154 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.791 6.281 -1.855 1.00 0.00 H new ATOM 254 N MET A 15 -1.060 1.243 1.254 1.00 0.00 N ATOM 255 CA MET A 15 -0.278 1.727 2.440 1.00 0.00 C ATOM 256 C MET A 15 1.054 0.969 2.494 1.00 0.00 C ATOM 257 O MET A 15 2.094 1.577 2.659 1.00 0.00 O ATOM 258 CB MET A 15 -1.117 1.442 3.695 1.00 0.00 C ATOM 259 CG MET A 15 -1.526 2.754 4.368 1.00 0.00 C ATOM 260 SD MET A 15 -0.131 3.441 5.298 1.00 0.00 S ATOM 261 CE MET A 15 -0.877 5.047 5.678 1.00 0.00 C ATOM 0 H MET A 15 -1.945 0.793 1.488 1.00 0.00 H new ATOM 0 HA MET A 15 -0.067 2.794 2.374 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.005 0.871 3.425 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.545 0.830 4.392 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.858 3.469 3.615 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.369 2.581 5.037 1.00 0.00 H new ATOM 0 HE1 MET A 15 -0.175 5.646 6.258 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.116 5.566 4.750 1.00 0.00 H new ATOM 0 HE3 MET A 15 -1.790 4.897 6.255 1.00 0.00 H new ATOM 271 N TRP A 16 1.031 -0.338 2.342 1.00 0.00 N ATOM 272 CA TRP A 16 2.299 -1.128 2.368 1.00 0.00 C ATOM 273 C TRP A 16 3.146 -0.715 1.158 1.00 0.00 C ATOM 274 O TRP A 16 4.358 -0.715 1.247 1.00 0.00 O ATOM 275 CB TRP A 16 1.930 -2.616 2.339 1.00 0.00 C ATOM 276 CG TRP A 16 2.948 -3.408 3.100 1.00 0.00 C ATOM 277 CD1 TRP A 16 3.470 -4.586 2.692 1.00 0.00 C ATOM 278 CD2 TRP A 16 3.577 -3.112 4.385 1.00 0.00 C ATOM 279 NE1 TRP A 16 4.376 -5.032 3.636 1.00 0.00 N ATOM 280 CE2 TRP A 16 4.479 -4.158 4.698 1.00 0.00 C ATOM 281 CE3 TRP A 16 3.456 -2.049 5.296 1.00 0.00 C ATOM 282 CZ2 TRP A 16 5.231 -4.145 5.877 1.00 0.00 C ATOM 283 CZ3 TRP A 16 4.207 -2.032 6.478 1.00 0.00 C ATOM 284 CH2 TRP A 16 5.093 -3.076 6.769 1.00 0.00 C ATOM 0 H TRP A 16 0.184 -0.889 2.201 1.00 0.00 H new ATOM 0 HA TRP A 16 2.885 -0.940 3.268 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.942 -2.763 2.775 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.879 -2.967 1.308 1.00 0.00 H new ATOM 0 HD1 TRP A 16 3.219 -5.097 1.774 1.00 0.00 H new ATOM 0 HE1 TRP A 16 4.904 -5.901 3.557 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.777 -1.237 5.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 5.913 -4.953 6.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.102 -1.209 7.169 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.670 -3.056 7.682 1.00 0.00 H new ATOM 295 N ASN A 17 2.525 -0.349 0.053 1.00 0.00 N ATOM 296 CA ASN A 17 3.288 0.087 -1.156 1.00 0.00 C ATOM 297 C ASN A 17 4.057 1.366 -0.788 1.00 0.00 C ATOM 298 O ASN A 17 5.167 1.556 -1.248 1.00 0.00 O ATOM 299 CB ASN A 17 2.265 0.353 -2.266 1.00 0.00 C ATOM 300 CG ASN A 17 2.880 0.000 -3.620 1.00 0.00 C ATOM 301 OD1 ASN A 17 2.635 -1.064 -4.150 1.00 0.00 O ATOM 302 ND2 ASN A 17 3.677 0.848 -4.208 1.00 0.00 N ATOM 0 H ASN A 17 1.511 -0.336 -0.057 1.00 0.00 H new ATOM 0 HA ASN A 17 4.001 -0.664 -1.497 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.366 -0.240 -2.097 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.963 1.400 -2.254 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.092 0.616 -5.110 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.885 1.743 -3.766 1.00 0.00 H new ATOM 309 N PHE A 18 3.484 2.218 0.043 1.00 0.00 N ATOM 310 CA PHE A 18 4.161 3.482 0.482 1.00 0.00 C ATOM 311 C PHE A 18 5.430 3.059 1.243 1.00 0.00 C ATOM 312 O PHE A 18 6.494 3.614 1.041 1.00 0.00 O ATOM 313 CB PHE A 18 3.157 4.189 1.406 1.00 0.00 C ATOM 314 CG PHE A 18 3.756 5.450 1.986 1.00 0.00 C ATOM 315 CD1 PHE A 18 3.866 6.611 1.211 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.203 5.449 3.313 1.00 0.00 C ATOM 317 CE1 PHE A 18 4.424 7.769 1.765 1.00 0.00 C ATOM 318 CE2 PHE A 18 4.760 6.607 3.866 1.00 0.00 C ATOM 319 CZ PHE A 18 4.871 7.767 3.091 1.00 0.00 C ATOM 0 H PHE A 18 2.555 2.082 0.441 1.00 0.00 H new ATOM 0 HA PHE A 18 4.445 4.149 -0.332 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.253 4.434 0.848 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.862 3.517 2.212 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.521 6.613 0.188 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.118 4.553 3.910 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.510 8.665 1.168 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.104 6.606 4.890 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.302 8.661 3.517 1.00 0.00 H new ATOM 329 N ILE A 19 5.298 2.067 2.099 1.00 0.00 N ATOM 330 CA ILE A 19 6.449 1.537 2.896 1.00 0.00 C ATOM 331 C ILE A 19 7.421 0.851 1.921 1.00 0.00 C ATOM 332 O ILE A 19 8.613 1.062 2.021 1.00 0.00 O ATOM 333 CB ILE A 19 5.829 0.569 3.927 1.00 0.00 C ATOM 334 CG1 ILE A 19 5.406 1.353 5.175 1.00 0.00 C ATOM 335 CG2 ILE A 19 6.810 -0.531 4.355 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.903 1.638 5.143 1.00 0.00 C ATOM 0 H ILE A 19 4.413 1.592 2.280 1.00 0.00 H new ATOM 0 HA ILE A 19 7.020 2.300 3.425 1.00 0.00 H new ATOM 0 HB ILE A 19 4.971 0.096 3.450 1.00 0.00 H new ATOM 0 HG12 ILE A 19 5.656 0.785 6.071 1.00 0.00 H new ATOM 0 HG13 ILE A 19 5.959 2.291 5.228 1.00 0.00 H new ATOM 0 HG21 ILE A 19 6.328 -1.186 5.080 1.00 0.00 H new ATOM 0 HG22 ILE A 19 7.108 -1.112 3.483 1.00 0.00 H new ATOM 0 HG23 ILE A 19 7.692 -0.077 4.806 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.619 2.195 6.036 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.663 2.226 4.257 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.355 0.696 5.113 1.00 0.00 H new ATOM 348 N SER A 20 6.923 0.055 0.996 1.00 0.00 N ATOM 349 CA SER A 20 7.793 -0.651 -0.003 1.00 0.00 C ATOM 350 C SER A 20 8.644 0.358 -0.789 1.00 0.00 C ATOM 351 O SER A 20 9.812 0.112 -1.025 1.00 0.00 O ATOM 352 CB SER A 20 6.857 -1.398 -0.959 1.00 0.00 C ATOM 353 OG SER A 20 6.397 -2.592 -0.339 1.00 0.00 O ATOM 0 H SER A 20 5.927 -0.137 0.892 1.00 0.00 H new ATOM 0 HA SER A 20 8.475 -1.336 0.501 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.011 -0.765 -1.224 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.380 -1.635 -1.885 1.00 0.00 H new ATOM 0 HG SER A 20 5.680 -2.377 0.293 1.00 0.00 H new ATOM 359 N GLY A 21 8.077 1.477 -1.185 1.00 0.00 N ATOM 360 CA GLY A 21 8.842 2.511 -1.950 1.00 0.00 C ATOM 361 C GLY A 21 9.973 3.057 -1.069 1.00 0.00 C ATOM 362 O GLY A 21 11.117 3.082 -1.486 1.00 0.00 O ATOM 0 H GLY A 21 7.102 1.718 -1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.253 2.076 -2.861 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.178 3.321 -2.254 1.00 0.00 H new ATOM 366 N ILE A 22 9.649 3.478 0.136 1.00 0.00 N ATOM 367 CA ILE A 22 10.678 4.022 1.081 1.00 0.00 C ATOM 368 C ILE A 22 11.694 2.919 1.422 1.00 0.00 C ATOM 369 O ILE A 22 12.878 3.196 1.471 1.00 0.00 O ATOM 370 CB ILE A 22 9.916 4.518 2.324 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.097 5.764 1.960 1.00 0.00 C ATOM 372 CG2 ILE A 22 10.892 4.883 3.451 1.00 0.00 C ATOM 373 CD1 ILE A 22 8.017 6.024 3.014 1.00 0.00 C ATOM 0 H ILE A 22 8.699 3.466 0.508 1.00 0.00 H new ATOM 0 HA ILE A 22 11.244 4.846 0.648 1.00 0.00 H new ATOM 0 HB ILE A 22 9.259 3.718 2.665 1.00 0.00 H new ATOM 0 HG12 ILE A 22 9.755 6.630 1.884 1.00 0.00 H new ATOM 0 HG13 ILE A 22 8.634 5.629 0.982 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.332 5.231 4.319 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.477 4.005 3.725 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.561 5.673 3.111 1.00 0.00 H new ATOM 0 HD11 ILE A 22 7.446 6.911 2.739 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.348 5.165 3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.487 6.181 3.985 1.00 0.00 H new ATOM 385 N GLN A 23 11.248 1.698 1.643 1.00 0.00 N ATOM 386 CA GLN A 23 12.180 0.567 1.973 1.00 0.00 C ATOM 387 C GLN A 23 13.240 0.419 0.876 1.00 0.00 C ATOM 388 O GLN A 23 14.394 0.167 1.163 1.00 0.00 O ATOM 389 CB GLN A 23 11.337 -0.711 2.094 1.00 0.00 C ATOM 390 CG GLN A 23 11.884 -1.620 3.200 1.00 0.00 C ATOM 391 CD GLN A 23 11.526 -1.059 4.582 1.00 0.00 C ATOM 392 OE1 GLN A 23 10.457 -1.322 5.098 1.00 0.00 O ATOM 393 NE2 GLN A 23 12.380 -0.295 5.208 1.00 0.00 N ATOM 0 H GLN A 23 10.263 1.436 1.608 1.00 0.00 H new ATOM 0 HA GLN A 23 12.703 0.759 2.910 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.301 -0.450 2.311 1.00 0.00 H new ATOM 0 HB3 GLN A 23 11.339 -1.245 1.144 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.473 -2.624 3.091 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.966 -1.707 3.105 1.00 0.00 H new ATOM 0 HE21 GLN A 23 13.277 -0.073 4.777 1.00 0.00 H new ATOM 0 HE22 GLN A 23 12.150 0.080 6.128 1.00 0.00 H new