USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 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=-0.00425 X(o=-0.0042,f=-0.0099) USER MOD Single : A 15 MET CE :methyl 152:sc= -0.165 (180deg=-0.55) USER MOD Single : A 17 ASN : amide:sc= -0.104 K(o=-0.1,f=-2!) USER MOD Single : A 20 SER OG : rot 75:sc= 0.0247 USER MOD Single : A 23 GLN : amide:sc= -0.0163 X(o=-0.016,f=0) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 6.798 -0.305 0.286 1.00 0.00 N ATOM 182 CA TRP A 11 5.715 -0.633 1.262 1.00 0.00 C ATOM 183 C TRP A 11 4.553 0.348 1.104 1.00 0.00 C ATOM 184 O TRP A 11 3.426 -0.075 0.970 1.00 0.00 O ATOM 185 CB TRP A 11 6.300 -0.457 2.669 1.00 0.00 C ATOM 186 CG TRP A 11 5.929 -1.579 3.585 1.00 0.00 C ATOM 187 CD1 TRP A 11 6.697 -1.950 4.630 1.00 0.00 C ATOM 188 CD2 TRP A 11 4.766 -2.465 3.592 1.00 0.00 C ATOM 189 NE1 TRP A 11 6.094 -3.008 5.279 1.00 0.00 N ATOM 190 CE2 TRP A 11 4.902 -3.363 4.680 1.00 0.00 C ATOM 191 CE3 TRP A 11 3.624 -2.586 2.781 1.00 0.00 C ATOM 192 CZ2 TRP A 11 3.939 -4.341 4.946 1.00 0.00 C ATOM 193 CZ3 TRP A 11 2.656 -3.564 3.044 1.00 0.00 C ATOM 194 CH2 TRP A 11 2.811 -4.440 4.124 1.00 0.00 C ATOM 0 HA TRP A 11 5.355 -1.648 1.095 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.386 -0.390 2.602 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.948 0.484 3.091 1.00 0.00 H new ATOM 0 HD1 TRP A 11 7.633 -1.492 4.913 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.482 -3.471 6.101 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.491 -1.916 1.944 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.065 -5.015 5.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 1.785 -3.642 2.410 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.061 -5.191 4.323 1.00 0.00 H new ATOM 205 N ALA A 12 4.819 1.635 1.122 1.00 0.00 N ATOM 206 CA ALA A 12 3.724 2.644 0.976 1.00 0.00 C ATOM 207 C ALA A 12 2.915 2.390 -0.303 1.00 0.00 C ATOM 208 O ALA A 12 1.705 2.472 -0.266 1.00 0.00 O ATOM 209 CB ALA A 12 4.379 4.028 0.949 1.00 0.00 C ATOM 0 H ALA A 12 5.753 2.029 1.232 1.00 0.00 H new ATOM 0 HA ALA A 12 3.025 2.573 1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.610 4.793 0.843 1.00 0.00 H new ATOM 0 HB2 ALA A 12 4.926 4.190 1.878 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.068 4.088 0.107 1.00 0.00 H new ATOM 215 N LYS A 13 3.561 2.077 -1.406 1.00 0.00 N ATOM 216 CA LYS A 13 2.832 1.803 -2.687 1.00 0.00 C ATOM 217 C LYS A 13 1.911 0.591 -2.469 1.00 0.00 C ATOM 218 O LYS A 13 0.748 0.619 -2.830 1.00 0.00 O ATOM 219 CB LYS A 13 3.919 1.503 -3.727 1.00 0.00 C ATOM 220 CG LYS A 13 3.295 1.408 -5.122 1.00 0.00 C ATOM 221 CD LYS A 13 4.382 1.114 -6.159 1.00 0.00 C ATOM 222 CE LYS A 13 4.033 1.789 -7.491 1.00 0.00 C ATOM 223 NZ LYS A 13 4.505 3.201 -7.383 1.00 0.00 N ATOM 0 H LYS A 13 4.576 1.999 -1.471 1.00 0.00 H new ATOM 0 HA LYS A 13 2.212 2.636 -3.018 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.676 2.287 -3.711 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.422 0.568 -3.480 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.541 0.621 -5.140 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.788 2.341 -5.368 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.346 1.476 -5.800 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.478 0.038 -6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.518 1.280 -8.324 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.960 1.751 -7.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.291 3.707 -8.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.021 3.669 -6.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.532 3.212 -7.217 1.00 0.00 H new ATOM 237 N HIS A 14 2.440 -0.452 -1.868 1.00 0.00 N ATOM 238 CA HIS A 14 1.655 -1.696 -1.580 1.00 0.00 C ATOM 239 C HIS A 14 0.565 -1.369 -0.546 1.00 0.00 C ATOM 240 O HIS A 14 -0.581 -1.740 -0.719 1.00 0.00 O ATOM 241 CB HIS A 14 2.673 -2.697 -1.012 1.00 0.00 C ATOM 242 CG HIS A 14 2.193 -4.115 -1.174 1.00 0.00 C ATOM 243 ND1 HIS A 14 3.042 -5.136 -1.573 1.00 0.00 N ATOM 244 CD2 HIS A 14 0.962 -4.702 -0.992 1.00 0.00 C ATOM 245 CE1 HIS A 14 2.320 -6.269 -1.618 1.00 0.00 C ATOM 246 NE2 HIS A 14 1.047 -6.063 -1.273 1.00 0.00 N ATOM 0 H HIS A 14 3.411 -0.492 -1.557 1.00 0.00 H new ATOM 0 HA HIS A 14 1.160 -2.102 -2.462 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.630 -2.574 -1.520 1.00 0.00 H new ATOM 0 HB3 HIS A 14 2.843 -2.487 0.044 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.066 -4.186 -0.679 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.722 -7.231 -1.900 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.298 -6.754 -1.225 1.00 0.00 H new ATOM 254 N MET A 15 0.926 -0.675 0.512 1.00 0.00 N ATOM 255 CA MET A 15 -0.040 -0.284 1.590 1.00 0.00 C ATOM 256 C MET A 15 -1.149 0.594 0.997 1.00 0.00 C ATOM 257 O MET A 15 -2.313 0.366 1.265 1.00 0.00 O ATOM 258 CB MET A 15 0.770 0.487 2.643 1.00 0.00 C ATOM 259 CG MET A 15 0.998 -0.385 3.881 1.00 0.00 C ATOM 260 SD MET A 15 -0.527 -0.489 4.854 1.00 0.00 S ATOM 261 CE MET A 15 -0.835 -2.260 4.638 1.00 0.00 C ATOM 0 H MET A 15 1.881 -0.355 0.675 1.00 0.00 H new ATOM 0 HA MET A 15 -0.520 -1.154 2.039 1.00 0.00 H new ATOM 0 HB2 MET A 15 1.729 0.792 2.223 1.00 0.00 H new ATOM 0 HB3 MET A 15 0.241 1.398 2.924 1.00 0.00 H new ATOM 0 HG2 MET A 15 1.316 -1.383 3.580 1.00 0.00 H new ATOM 0 HG3 MET A 15 1.799 0.035 4.489 1.00 0.00 H new ATOM 0 HE1 MET A 15 -1.387 -2.641 5.497 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.419 -2.420 3.731 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.115 -2.787 4.555 1.00 0.00 H new ATOM 271 N TRP A 16 -0.803 1.579 0.194 1.00 0.00 N ATOM 272 CA TRP A 16 -1.840 2.466 -0.428 1.00 0.00 C ATOM 273 C TRP A 16 -2.742 1.614 -1.325 1.00 0.00 C ATOM 274 O TRP A 16 -3.935 1.850 -1.382 1.00 0.00 O ATOM 275 CB TRP A 16 -1.124 3.545 -1.253 1.00 0.00 C ATOM 276 CG TRP A 16 -1.658 4.898 -0.898 1.00 0.00 C ATOM 277 CD1 TRP A 16 -2.002 5.857 -1.785 1.00 0.00 C ATOM 278 CD2 TRP A 16 -1.914 5.457 0.422 1.00 0.00 C ATOM 279 NE1 TRP A 16 -2.451 6.972 -1.095 1.00 0.00 N ATOM 280 CE2 TRP A 16 -2.416 6.772 0.271 1.00 0.00 C ATOM 281 CE3 TRP A 16 -1.756 4.945 1.718 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -2.750 7.553 1.383 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -2.089 5.722 2.834 1.00 0.00 C ATOM 284 CH2 TRP A 16 -2.585 7.023 2.668 1.00 0.00 C ATOM 0 H TRP A 16 0.159 1.806 -0.057 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.453 2.946 0.335 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.051 3.507 -1.064 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -1.267 3.356 -2.317 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -1.937 5.769 -2.859 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -2.768 7.833 -1.541 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -1.375 3.944 1.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -3.131 8.555 1.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -1.963 5.317 3.827 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -2.840 7.617 3.533 1.00 0.00 H new ATOM 295 N ASN A 17 -2.185 0.634 -2.003 1.00 0.00 N ATOM 296 CA ASN A 17 -3.010 -0.243 -2.885 1.00 0.00 C ATOM 297 C ASN A 17 -3.983 -1.042 -2.002 1.00 0.00 C ATOM 298 O ASN A 17 -5.130 -1.228 -2.366 1.00 0.00 O ATOM 299 CB ASN A 17 -2.042 -1.163 -3.640 1.00 0.00 C ATOM 300 CG ASN A 17 -2.718 -1.757 -4.881 1.00 0.00 C ATOM 301 OD1 ASN A 17 -3.740 -1.281 -5.337 1.00 0.00 O ATOM 302 ND2 ASN A 17 -2.188 -2.795 -5.466 1.00 0.00 N ATOM 0 H ASN A 17 -1.191 0.407 -1.980 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.599 0.325 -3.605 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.155 -0.602 -3.936 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.707 -1.965 -2.983 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.630 -3.195 -6.293 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.331 -3.206 -5.096 1.00 0.00 H new ATOM 309 N PHE A 18 -3.532 -1.491 -0.848 1.00 0.00 N ATOM 310 CA PHE A 18 -4.400 -2.263 0.101 1.00 0.00 C ATOM 311 C PHE A 18 -5.604 -1.370 0.459 1.00 0.00 C ATOM 312 O PHE A 18 -6.728 -1.834 0.534 1.00 0.00 O ATOM 313 CB PHE A 18 -3.505 -2.544 1.319 1.00 0.00 C ATOM 314 CG PHE A 18 -4.288 -3.175 2.446 1.00 0.00 C ATOM 315 CD1 PHE A 18 -4.658 -4.523 2.383 1.00 0.00 C ATOM 316 CD2 PHE A 18 -4.641 -2.402 3.559 1.00 0.00 C ATOM 317 CE1 PHE A 18 -5.382 -5.098 3.434 1.00 0.00 C ATOM 318 CE2 PHE A 18 -5.365 -2.977 4.609 1.00 0.00 C ATOM 319 CZ PHE A 18 -5.736 -4.325 4.546 1.00 0.00 C ATOM 0 H PHE A 18 -2.577 -1.350 -0.520 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.790 -3.198 -0.301 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.688 -3.204 1.027 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.055 -1.613 1.664 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.385 -5.119 1.525 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.354 -1.362 3.607 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.668 -6.138 3.387 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.637 -2.381 5.468 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.296 -4.769 5.356 1.00 0.00 H new ATOM 329 N ILE A 19 -5.350 -0.094 0.659 1.00 0.00 N ATOM 330 CA ILE A 19 -6.421 0.896 0.997 1.00 0.00 C ATOM 331 C ILE A 19 -7.350 1.043 -0.222 1.00 0.00 C ATOM 332 O ILE A 19 -8.551 1.132 -0.052 1.00 0.00 O ATOM 333 CB ILE A 19 -5.663 2.188 1.370 1.00 0.00 C ATOM 334 CG1 ILE A 19 -5.380 2.185 2.879 1.00 0.00 C ATOM 335 CG2 ILE A 19 -6.441 3.460 1.007 1.00 0.00 C ATOM 336 CD1 ILE A 19 -3.876 2.292 3.137 1.00 0.00 C ATOM 0 H ILE A 19 -4.415 0.310 0.599 1.00 0.00 H new ATOM 0 HA ILE A 19 -7.066 0.606 1.827 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.737 2.199 0.795 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -5.898 3.018 3.355 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.769 1.270 3.327 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.859 4.336 1.292 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.624 3.480 -0.067 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.393 3.468 1.538 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.690 2.289 4.211 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.367 1.445 2.678 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.498 3.219 2.706 1.00 0.00 H new ATOM 348 N SER A 20 -6.812 1.057 -1.427 1.00 0.00 N ATOM 349 CA SER A 20 -7.654 1.186 -2.662 1.00 0.00 C ATOM 350 C SER A 20 -8.632 0.006 -2.748 1.00 0.00 C ATOM 351 O SER A 20 -9.784 0.199 -3.095 1.00 0.00 O ATOM 352 CB SER A 20 -6.701 1.180 -3.860 1.00 0.00 C ATOM 353 OG SER A 20 -5.980 2.405 -3.879 1.00 0.00 O ATOM 0 H SER A 20 -5.810 0.983 -1.605 1.00 0.00 H new ATOM 0 HA SER A 20 -8.239 2.105 -2.645 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.012 0.338 -3.790 1.00 0.00 H new ATOM 0 HB3 SER A 20 -7.261 1.057 -4.787 1.00 0.00 H new ATOM 0 HG SER A 20 -5.296 2.393 -3.177 1.00 0.00 H new ATOM 359 N GLY A 21 -8.185 -1.190 -2.425 1.00 0.00 N ATOM 360 CA GLY A 21 -9.073 -2.393 -2.466 1.00 0.00 C ATOM 361 C GLY A 21 -10.200 -2.178 -1.447 1.00 0.00 C ATOM 362 O GLY A 21 -11.360 -2.384 -1.759 1.00 0.00 O ATOM 0 H GLY A 21 -7.227 -1.381 -2.131 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.483 -2.531 -3.466 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.508 -3.294 -2.226 1.00 0.00 H new ATOM 366 N ILE A 22 -9.856 -1.753 -0.248 1.00 0.00 N ATOM 367 CA ILE A 22 -10.887 -1.497 0.810 1.00 0.00 C ATOM 368 C ILE A 22 -11.787 -0.343 0.338 1.00 0.00 C ATOM 369 O ILE A 22 -12.980 -0.388 0.557 1.00 0.00 O ATOM 370 CB ILE A 22 -10.135 -1.149 2.108 1.00 0.00 C ATOM 371 CG1 ILE A 22 -9.403 -2.393 2.632 1.00 0.00 C ATOM 372 CG2 ILE A 22 -11.119 -0.666 3.182 1.00 0.00 C ATOM 373 CD1 ILE A 22 -8.423 -2.014 3.747 1.00 0.00 C ATOM 0 H ILE A 22 -8.895 -1.572 0.042 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.522 -2.364 0.993 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.418 -0.357 1.890 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -10.127 -3.116 3.007 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.865 -2.875 1.816 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.573 -0.424 4.094 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.640 0.222 2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.844 -1.453 3.392 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.915 -2.909 4.105 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.687 -1.309 3.360 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.969 -1.554 4.570 1.00 0.00 H new ATOM 385 N GLN A 23 -11.227 0.662 -0.305 1.00 0.00 N ATOM 386 CA GLN A 23 -12.023 1.828 -0.814 1.00 0.00 C ATOM 387 C GLN A 23 -13.128 1.336 -1.759 1.00 0.00 C ATOM 388 O GLN A 23 -14.238 1.832 -1.716 1.00 0.00 O ATOM 389 CB GLN A 23 -11.032 2.743 -1.546 1.00 0.00 C ATOM 390 CG GLN A 23 -11.540 4.190 -1.555 1.00 0.00 C ATOM 391 CD GLN A 23 -10.649 5.067 -0.669 1.00 0.00 C ATOM 392 OE1 GLN A 23 -11.097 5.590 0.332 1.00 0.00 O ATOM 393 NE2 GLN A 23 -9.396 5.263 -0.983 1.00 0.00 N ATOM 0 H GLN A 23 -10.228 0.721 -0.501 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.514 2.367 -0.004 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -10.058 2.697 -1.059 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -10.894 2.394 -2.569 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -11.544 4.576 -2.574 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -12.569 4.225 -1.197 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.006 4.830 -1.820 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -8.807 5.849 -0.391 1.00 0.00 H new