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= -0.125 K(o=-0.13,f=-1.8!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 -6.512 -0.147 -0.360 1.00 0.00 N ATOM 182 CA TRP A 11 -5.890 1.191 -0.111 1.00 0.00 C ATOM 183 C TRP A 11 -4.747 1.066 0.900 1.00 0.00 C ATOM 184 O TRP A 11 -3.677 1.581 0.659 1.00 0.00 O ATOM 185 CB TRP A 11 -6.987 2.090 0.475 1.00 0.00 C ATOM 186 CG TRP A 11 -6.957 3.488 -0.068 1.00 0.00 C ATOM 187 CD1 TRP A 11 -8.044 4.289 -0.070 1.00 0.00 C ATOM 188 CD2 TRP A 11 -5.877 4.274 -0.666 1.00 0.00 C ATOM 189 NE1 TRP A 11 -7.714 5.508 -0.628 1.00 0.00 N ATOM 190 CE2 TRP A 11 -6.391 5.550 -1.012 1.00 0.00 C ATOM 191 CE3 TRP A 11 -4.523 4.023 -0.945 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -5.591 6.528 -1.608 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -3.716 4.999 -1.541 1.00 0.00 C ATOM 194 CH2 TRP A 11 -4.247 6.251 -1.874 1.00 0.00 C ATOM 0 HA TRP A 11 -5.485 1.603 -1.035 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.961 1.647 0.267 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.878 2.126 1.559 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -9.019 4.018 0.306 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -8.369 6.282 -0.742 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -4.098 3.062 -0.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -6.008 7.491 -1.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.677 4.785 -1.745 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.620 7.000 -2.335 1.00 0.00 H new ATOM 205 N ALA A 12 -4.952 0.401 2.014 1.00 0.00 N ATOM 206 CA ALA A 12 -3.851 0.268 3.020 1.00 0.00 C ATOM 207 C ALA A 12 -2.623 -0.398 2.382 1.00 0.00 C ATOM 208 O ALA A 12 -1.523 0.088 2.551 1.00 0.00 O ATOM 209 CB ALA A 12 -4.390 -0.556 4.192 1.00 0.00 C ATOM 0 H ALA A 12 -5.830 -0.053 2.268 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.532 1.247 3.377 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.610 -0.672 4.945 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.246 -0.045 4.632 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.698 -1.539 3.835 1.00 0.00 H new ATOM 215 N LYS A 13 -2.808 -1.477 1.652 1.00 0.00 N ATOM 216 CA LYS A 13 -1.663 -2.177 0.983 1.00 0.00 C ATOM 217 C LYS A 13 -1.042 -1.210 -0.039 1.00 0.00 C ATOM 218 O LYS A 13 0.167 -1.087 -0.118 1.00 0.00 O ATOM 219 CB LYS A 13 -2.274 -3.414 0.305 1.00 0.00 C ATOM 220 CG LYS A 13 -1.217 -4.197 -0.487 1.00 0.00 C ATOM 221 CD LYS A 13 -0.250 -4.926 0.455 1.00 0.00 C ATOM 222 CE LYS A 13 -0.826 -6.289 0.864 1.00 0.00 C ATOM 223 NZ LYS A 13 -0.927 -6.277 2.355 1.00 0.00 N ATOM 0 H LYS A 13 -3.719 -1.907 1.490 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.873 -2.480 1.671 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.719 -4.062 1.060 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.077 -3.105 -0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.708 -4.919 -1.139 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.660 -3.515 -1.129 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.713 -5.064 -0.037 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.070 -4.319 1.342 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.804 -6.449 0.410 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.181 -7.100 0.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.314 -7.184 2.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.018 -6.135 2.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.555 -5.504 2.654 1.00 0.00 H new ATOM 237 N HIS A 14 -1.878 -0.533 -0.797 1.00 0.00 N ATOM 238 CA HIS A 14 -1.408 0.450 -1.825 1.00 0.00 C ATOM 239 C HIS A 14 -0.621 1.566 -1.122 1.00 0.00 C ATOM 240 O HIS A 14 0.486 1.876 -1.522 1.00 0.00 O ATOM 241 CB HIS A 14 -2.686 0.992 -2.480 1.00 0.00 C ATOM 242 CG HIS A 14 -2.353 1.719 -3.752 1.00 0.00 C ATOM 243 ND1 HIS A 14 -2.416 1.101 -4.989 1.00 0.00 N ATOM 244 CD2 HIS A 14 -1.956 3.011 -3.996 1.00 0.00 C ATOM 245 CE1 HIS A 14 -2.065 2.010 -5.915 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.774 3.192 -5.365 1.00 0.00 N ATOM 0 H HIS A 14 -2.892 -0.626 -0.742 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.748 0.009 -2.572 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.371 0.171 -2.691 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.198 1.665 -1.792 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.808 3.770 -3.242 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.023 1.809 -6.975 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.482 4.044 -5.844 1.00 0.00 H new ATOM 254 N MET A 15 -1.186 2.147 -0.085 1.00 0.00 N ATOM 255 CA MET A 15 -0.505 3.239 0.682 1.00 0.00 C ATOM 256 C MET A 15 0.778 2.683 1.313 1.00 0.00 C ATOM 257 O MET A 15 1.808 3.328 1.255 1.00 0.00 O ATOM 258 CB MET A 15 -1.485 3.709 1.766 1.00 0.00 C ATOM 259 CG MET A 15 -1.225 5.180 2.107 1.00 0.00 C ATOM 260 SD MET A 15 -2.594 6.209 1.516 1.00 0.00 S ATOM 261 CE MET A 15 -1.608 7.439 0.624 1.00 0.00 C ATOM 0 H MET A 15 -2.111 1.902 0.267 1.00 0.00 H new ATOM 0 HA MET A 15 -0.232 4.075 0.038 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.511 3.584 1.419 1.00 0.00 H new ATOM 0 HB3 MET A 15 -1.373 3.095 2.660 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.111 5.297 3.185 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.291 5.507 1.651 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.270 8.180 0.175 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.928 7.933 1.318 1.00 0.00 H new ATOM 0 HE3 MET A 15 -1.032 6.945 -0.159 1.00 0.00 H new ATOM 271 N TRP A 16 0.730 1.504 1.898 1.00 0.00 N ATOM 272 CA TRP A 16 1.957 0.910 2.519 1.00 0.00 C ATOM 273 C TRP A 16 2.995 0.641 1.427 1.00 0.00 C ATOM 274 O TRP A 16 4.174 0.776 1.684 1.00 0.00 O ATOM 275 CB TRP A 16 1.565 -0.386 3.242 1.00 0.00 C ATOM 276 CG TRP A 16 2.251 -0.456 4.573 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.837 -1.562 5.083 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.434 0.595 5.569 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.366 -1.263 6.327 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.143 0.056 6.670 1.00 0.00 C ATOM 281 CE3 TRP A 16 2.056 1.946 5.618 1.00 0.00 C ATOM 282 CZ2 TRP A 16 3.463 0.841 7.784 1.00 0.00 C ATOM 283 CZ3 TRP A 16 2.375 2.736 6.732 1.00 0.00 C ATOM 284 CH2 TRP A 16 3.077 2.186 7.813 1.00 0.00 C ATOM 0 H TRP A 16 -0.109 0.929 1.970 1.00 0.00 H new ATOM 0 HA TRP A 16 2.394 1.597 3.243 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.484 -0.424 3.378 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.841 -1.249 2.635 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.885 -2.526 4.597 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.859 -1.933 6.917 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.515 2.381 4.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.004 0.412 8.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 2.078 3.774 6.757 1.00 0.00 H new ATOM 0 HH2 TRP A 16 3.320 2.800 8.668 1.00 0.00 H new ATOM 295 N ASN A 17 2.578 0.283 0.233 1.00 0.00 N ATOM 296 CA ASN A 17 3.547 0.024 -0.877 1.00 0.00 C ATOM 297 C ASN A 17 4.236 1.356 -1.219 1.00 0.00 C ATOM 298 O ASN A 17 5.418 1.380 -1.509 1.00 0.00 O ATOM 299 CB ASN A 17 2.723 -0.520 -2.053 1.00 0.00 C ATOM 300 CG ASN A 17 3.575 -1.364 -3.008 1.00 0.00 C ATOM 301 OD1 ASN A 17 4.577 -1.930 -2.620 1.00 0.00 O ATOM 302 ND2 ASN A 17 3.221 -1.481 -4.260 1.00 0.00 N ATOM 0 H ASN A 17 1.598 0.159 -0.019 1.00 0.00 H new ATOM 0 HA ASN A 17 4.322 -0.697 -0.618 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.900 -1.124 -1.671 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.280 0.312 -2.601 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.784 -2.043 -4.899 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.382 -1.011 -4.599 1.00 0.00 H new ATOM 309 N PHE A 18 3.502 2.450 -1.163 1.00 0.00 N ATOM 310 CA PHE A 18 4.063 3.810 -1.451 1.00 0.00 C ATOM 311 C PHE A 18 5.049 4.222 -0.336 1.00 0.00 C ATOM 312 O PHE A 18 5.801 5.162 -0.501 1.00 0.00 O ATOM 313 CB PHE A 18 2.846 4.746 -1.473 1.00 0.00 C ATOM 314 CG PHE A 18 3.229 6.107 -2.011 1.00 0.00 C ATOM 315 CD1 PHE A 18 3.476 6.279 -3.379 1.00 0.00 C ATOM 316 CD2 PHE A 18 3.337 7.198 -1.140 1.00 0.00 C ATOM 317 CE1 PHE A 18 3.830 7.539 -3.875 1.00 0.00 C ATOM 318 CE2 PHE A 18 3.690 8.458 -1.636 1.00 0.00 C ATOM 319 CZ PHE A 18 3.937 8.629 -3.003 1.00 0.00 C ATOM 0 H PHE A 18 2.511 2.452 -0.923 1.00 0.00 H new ATOM 0 HA PHE A 18 4.615 3.842 -2.391 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.059 4.313 -2.091 1.00 0.00 H new ATOM 0 HB3 PHE A 18 2.441 4.848 -0.466 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.393 5.438 -4.052 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.148 7.067 -0.085 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.021 7.670 -4.930 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.772 9.299 -0.963 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.210 9.602 -3.385 1.00 0.00 H new ATOM 329 N ILE A 19 5.046 3.534 0.786 1.00 0.00 N ATOM 330 CA ILE A 19 5.956 3.843 1.928 1.00 0.00 C ATOM 331 C ILE A 19 7.039 2.753 2.024 1.00 0.00 C ATOM 332 O ILE A 19 8.194 3.079 2.218 1.00 0.00 O ATOM 333 CB ILE A 19 5.004 3.926 3.141 1.00 0.00 C ATOM 334 CG1 ILE A 19 4.686 5.398 3.433 1.00 0.00 C ATOM 335 CG2 ILE A 19 5.589 3.292 4.410 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.661 5.937 2.433 1.00 0.00 C ATOM 0 H ILE A 19 4.425 2.743 0.957 1.00 0.00 H new ATOM 0 HA ILE A 19 6.520 4.772 1.839 1.00 0.00 H new ATOM 0 HB ILE A 19 4.106 3.367 2.878 1.00 0.00 H new ATOM 0 HG12 ILE A 19 4.300 5.498 4.447 1.00 0.00 H new ATOM 0 HG13 ILE A 19 5.600 5.990 3.380 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.872 3.383 5.226 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.799 2.238 4.227 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.513 3.804 4.680 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.449 6.982 2.657 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.061 5.857 1.422 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.741 5.356 2.506 1.00 0.00 H new ATOM 348 N SER A 20 6.695 1.490 1.889 1.00 0.00 N ATOM 349 CA SER A 20 7.710 0.391 1.972 1.00 0.00 C ATOM 350 C SER A 20 8.530 0.345 0.682 1.00 0.00 C ATOM 351 O SER A 20 9.743 0.311 0.741 1.00 0.00 O ATOM 352 CB SER A 20 6.936 -0.916 2.153 1.00 0.00 C ATOM 353 OG SER A 20 6.383 -0.950 3.461 1.00 0.00 O ATOM 0 H SER A 20 5.740 1.173 1.723 1.00 0.00 H new ATOM 0 HA SER A 20 8.398 0.552 2.802 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.144 -0.991 1.408 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.597 -1.769 2.002 1.00 0.00 H new ATOM 0 HG SER A 20 5.884 -1.784 3.584 1.00 0.00 H new ATOM 359 N GLY A 21 7.875 0.348 -0.460 1.00 0.00 N ATOM 360 CA GLY A 21 8.588 0.311 -1.773 1.00 0.00 C ATOM 361 C GLY A 21 9.512 1.527 -1.874 1.00 0.00 C ATOM 362 O GLY A 21 10.660 1.389 -2.251 1.00 0.00 O ATOM 0 H GLY A 21 6.858 0.375 -0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.166 -0.609 -1.862 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.869 0.316 -2.592 1.00 0.00 H new ATOM 366 N ILE A 22 9.014 2.695 -1.529 1.00 0.00 N ATOM 367 CA ILE A 22 9.841 3.943 -1.583 1.00 0.00 C ATOM 368 C ILE A 22 10.976 3.825 -0.551 1.00 0.00 C ATOM 369 O ILE A 22 12.112 4.112 -0.881 1.00 0.00 O ATOM 370 CB ILE A 22 8.863 5.107 -1.313 1.00 0.00 C ATOM 371 CG1 ILE A 22 8.245 5.588 -2.633 1.00 0.00 C ATOM 372 CG2 ILE A 22 9.558 6.309 -0.660 1.00 0.00 C ATOM 373 CD1 ILE A 22 7.248 4.568 -3.193 1.00 0.00 C ATOM 0 H ILE A 22 8.056 2.836 -1.208 1.00 0.00 H new ATOM 0 HA ILE A 22 10.328 4.113 -2.543 1.00 0.00 H new ATOM 0 HB ILE A 22 8.101 4.725 -0.634 1.00 0.00 H new ATOM 0 HG12 ILE A 22 7.741 6.541 -2.473 1.00 0.00 H new ATOM 0 HG13 ILE A 22 9.035 5.764 -3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 22 8.830 7.102 -0.490 1.00 0.00 H new ATOM 0 HG22 ILE A 22 9.993 6.005 0.292 1.00 0.00 H new ATOM 0 HG23 ILE A 22 10.346 6.675 -1.318 1.00 0.00 H new ATOM 0 HD11 ILE A 22 6.831 4.942 -4.128 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.759 3.623 -3.377 1.00 0.00 H new ATOM 0 HD13 ILE A 22 6.444 4.412 -2.474 1.00 0.00 H new ATOM 385 N GLN A 23 10.687 3.404 0.665 1.00 0.00 N ATOM 386 CA GLN A 23 11.749 3.258 1.716 1.00 0.00 C ATOM 387 C GLN A 23 12.809 2.248 1.264 1.00 0.00 C ATOM 388 O GLN A 23 13.989 2.484 1.429 1.00 0.00 O ATOM 389 CB GLN A 23 11.058 2.780 2.998 1.00 0.00 C ATOM 390 CG GLN A 23 12.034 2.814 4.180 1.00 0.00 C ATOM 391 CD GLN A 23 12.001 4.197 4.835 1.00 0.00 C ATOM 392 OE1 GLN A 23 12.890 5.001 4.636 1.00 0.00 O ATOM 393 NE2 GLN A 23 11.007 4.518 5.616 1.00 0.00 N ATOM 0 H GLN A 23 9.748 3.153 0.975 1.00 0.00 H new ATOM 0 HA GLN A 23 12.256 4.207 1.888 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.197 3.413 3.212 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.682 1.767 2.859 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.765 2.049 4.909 1.00 0.00 H new ATOM 0 HG3 GLN A 23 13.044 2.587 3.837 1.00 0.00 H new ATOM 0 HE21 GLN A 23 10.257 3.849 5.788 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.980 5.438 6.055 1.00 0.00 H new