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 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl -173:sc= 0 (180deg=-0.0874) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.0496 X(o=-0.05,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 6.585 -0.425 0.123 1.00 0.00 N ATOM 182 CA TRP A 11 5.772 -0.662 1.355 1.00 0.00 C ATOM 183 C TRP A 11 4.741 0.442 1.573 1.00 0.00 C ATOM 184 O TRP A 11 3.601 0.122 1.843 1.00 0.00 O ATOM 185 CB TRP A 11 6.733 -0.693 2.548 1.00 0.00 C ATOM 186 CG TRP A 11 6.438 -1.887 3.392 1.00 0.00 C ATOM 187 CD1 TRP A 11 6.499 -3.161 2.953 1.00 0.00 C ATOM 188 CD2 TRP A 11 6.040 -1.948 4.791 1.00 0.00 C ATOM 189 NE1 TRP A 11 6.170 -4.008 3.990 1.00 0.00 N ATOM 190 CE2 TRP A 11 5.878 -3.310 5.146 1.00 0.00 C ATOM 191 CE3 TRP A 11 5.808 -0.971 5.773 1.00 0.00 C ATOM 192 CZ2 TRP A 11 5.498 -3.687 6.437 1.00 0.00 C ATOM 193 CZ3 TRP A 11 5.426 -1.346 7.069 1.00 0.00 C ATOM 194 CH2 TRP A 11 5.272 -2.699 7.402 1.00 0.00 C ATOM 0 HA TRP A 11 5.231 -1.602 1.249 1.00 0.00 H new ATOM 0 HB2 TRP A 11 7.764 -0.728 2.197 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.628 0.218 3.138 1.00 0.00 H new ATOM 0 HD1 TRP A 11 6.763 -3.468 1.952 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.145 -5.025 3.913 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.924 0.075 5.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 5.380 -4.731 6.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.249 -0.587 7.816 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.979 -2.979 8.403 1.00 0.00 H new ATOM 205 N ALA A 12 5.114 1.698 1.466 1.00 0.00 N ATOM 206 CA ALA A 12 4.108 2.783 1.679 1.00 0.00 C ATOM 207 C ALA A 12 3.001 2.666 0.620 1.00 0.00 C ATOM 208 O ALA A 12 1.838 2.790 0.945 1.00 0.00 O ATOM 209 CB ALA A 12 4.834 4.126 1.572 1.00 0.00 C ATOM 0 H ALA A 12 6.058 2.013 1.244 1.00 0.00 H new ATOM 0 HA ALA A 12 3.643 2.701 2.661 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.122 4.937 1.724 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.613 4.180 2.332 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.284 4.218 0.584 1.00 0.00 H new ATOM 215 N LYS A 13 3.361 2.415 -0.620 1.00 0.00 N ATOM 216 CA LYS A 13 2.351 2.265 -1.716 1.00 0.00 C ATOM 217 C LYS A 13 1.535 0.992 -1.440 1.00 0.00 C ATOM 218 O LYS A 13 0.334 0.981 -1.620 1.00 0.00 O ATOM 219 CB LYS A 13 3.158 2.134 -3.014 1.00 0.00 C ATOM 220 CG LYS A 13 2.231 2.192 -4.233 1.00 0.00 C ATOM 221 CD LYS A 13 2.127 3.632 -4.746 1.00 0.00 C ATOM 222 CE LYS A 13 1.631 3.635 -6.197 1.00 0.00 C ATOM 223 NZ LYS A 13 0.142 3.738 -6.137 1.00 0.00 N ATOM 0 H LYS A 13 4.329 2.306 -0.921 1.00 0.00 H new ATOM 0 HA LYS A 13 1.660 3.105 -1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.895 2.935 -3.073 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.708 1.193 -3.013 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.613 1.543 -5.021 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.242 1.820 -3.966 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.443 4.203 -4.118 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.099 4.120 -4.684 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.056 4.473 -6.750 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.936 2.725 -6.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.245 3.744 -7.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.242 2.924 -5.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.126 4.618 -5.651 1.00 0.00 H new ATOM 237 N HIS A 14 2.191 -0.059 -0.999 1.00 0.00 N ATOM 238 CA HIS A 14 1.517 -1.356 -0.681 1.00 0.00 C ATOM 239 C HIS A 14 0.562 -1.127 0.499 1.00 0.00 C ATOM 240 O HIS A 14 -0.602 -1.466 0.413 1.00 0.00 O ATOM 241 CB HIS A 14 2.652 -2.321 -0.309 1.00 0.00 C ATOM 242 CG HIS A 14 2.115 -3.716 -0.159 1.00 0.00 C ATOM 243 ND1 HIS A 14 2.070 -4.598 -1.223 1.00 0.00 N ATOM 244 CD2 HIS A 14 1.598 -4.393 0.918 1.00 0.00 C ATOM 245 CE1 HIS A 14 1.542 -5.749 -0.772 1.00 0.00 C ATOM 246 NE2 HIS A 14 1.236 -5.680 0.527 1.00 0.00 N ATOM 0 H HIS A 14 3.199 -0.067 -0.843 1.00 0.00 H new ATOM 0 HA HIS A 14 0.930 -1.757 -1.507 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.424 -2.301 -1.078 1.00 0.00 H new ATOM 0 HB3 HIS A 14 3.121 -2.002 0.622 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.489 -3.990 1.914 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.384 -6.624 -1.385 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.826 -6.412 1.107 1.00 0.00 H new ATOM 254 N MET A 15 1.052 -0.549 1.578 1.00 0.00 N ATOM 255 CA MET A 15 0.203 -0.268 2.782 1.00 0.00 C ATOM 256 C MET A 15 -0.908 0.710 2.378 1.00 0.00 C ATOM 257 O MET A 15 -2.034 0.569 2.819 1.00 0.00 O ATOM 258 CB MET A 15 1.116 0.349 3.853 1.00 0.00 C ATOM 259 CG MET A 15 0.685 -0.123 5.247 1.00 0.00 C ATOM 260 SD MET A 15 1.985 -1.145 5.989 1.00 0.00 S ATOM 261 CE MET A 15 1.866 -2.570 4.877 1.00 0.00 C ATOM 0 H MET A 15 2.024 -0.256 1.673 1.00 0.00 H new ATOM 0 HA MET A 15 -0.261 -1.173 3.174 1.00 0.00 H new ATOM 0 HB2 MET A 15 2.152 0.064 3.668 1.00 0.00 H new ATOM 0 HB3 MET A 15 1.070 1.437 3.798 1.00 0.00 H new ATOM 0 HG2 MET A 15 0.481 0.738 5.884 1.00 0.00 H new ATOM 0 HG3 MET A 15 -0.241 -0.694 5.176 1.00 0.00 H new ATOM 0 HE1 MET A 15 2.507 -3.372 5.244 1.00 0.00 H new ATOM 0 HE2 MET A 15 0.834 -2.918 4.841 1.00 0.00 H new ATOM 0 HE3 MET A 15 2.186 -2.279 3.877 1.00 0.00 H new ATOM 271 N TRP A 16 -0.602 1.679 1.541 1.00 0.00 N ATOM 272 CA TRP A 16 -1.626 2.665 1.081 1.00 0.00 C ATOM 273 C TRP A 16 -2.660 1.881 0.268 1.00 0.00 C ATOM 274 O TRP A 16 -3.846 2.061 0.452 1.00 0.00 O ATOM 275 CB TRP A 16 -0.902 3.683 0.185 1.00 0.00 C ATOM 276 CG TRP A 16 -1.894 4.446 -0.638 1.00 0.00 C ATOM 277 CD1 TRP A 16 -2.526 5.563 -0.236 1.00 0.00 C ATOM 278 CD2 TRP A 16 -2.387 4.167 -1.980 1.00 0.00 C ATOM 279 NE1 TRP A 16 -3.371 6.000 -1.239 1.00 0.00 N ATOM 280 CE2 TRP A 16 -3.320 5.169 -2.341 1.00 0.00 C ATOM 281 CE3 TRP A 16 -2.110 3.152 -2.904 1.00 0.00 C ATOM 282 CZ2 TRP A 16 -3.956 5.154 -3.586 1.00 0.00 C ATOM 283 CZ3 TRP A 16 -2.744 3.131 -4.153 1.00 0.00 C ATOM 284 CH2 TRP A 16 -3.665 4.130 -4.495 1.00 0.00 C ATOM 0 H TRP A 16 0.330 1.826 1.154 1.00 0.00 H new ATOM 0 HA TRP A 16 -2.117 3.185 1.903 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.322 4.372 0.800 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -0.197 3.168 -0.467 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -2.394 6.044 0.722 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -3.958 6.831 -1.173 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -1.401 2.378 -2.651 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.666 5.926 -3.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -2.522 2.341 -4.855 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -4.150 4.110 -5.460 1.00 0.00 H new ATOM 295 N ASN A 17 -2.208 1.024 -0.620 1.00 0.00 N ATOM 296 CA ASN A 17 -3.145 0.217 -1.454 1.00 0.00 C ATOM 297 C ASN A 17 -4.039 -0.611 -0.521 1.00 0.00 C ATOM 298 O ASN A 17 -5.228 -0.706 -0.755 1.00 0.00 O ATOM 299 CB ASN A 17 -2.287 -0.667 -2.365 1.00 0.00 C ATOM 300 CG ASN A 17 -2.977 -0.834 -3.718 1.00 0.00 C ATOM 301 OD1 ASN A 17 -2.680 -0.119 -4.652 1.00 0.00 O ATOM 302 ND2 ASN A 17 -3.893 -1.750 -3.867 1.00 0.00 N ATOM 0 H ASN A 17 -1.219 0.851 -0.801 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.797 0.836 -2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.303 -0.219 -2.501 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.133 -1.642 -1.902 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.358 -1.864 -4.767 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.144 -2.352 -3.083 1.00 0.00 H new ATOM 309 N PHE A 18 -3.478 -1.183 0.527 1.00 0.00 N ATOM 310 CA PHE A 18 -4.272 -1.993 1.511 1.00 0.00 C ATOM 311 C PHE A 18 -5.393 -1.084 2.056 1.00 0.00 C ATOM 312 O PHE A 18 -6.534 -1.488 2.186 1.00 0.00 O ATOM 313 CB PHE A 18 -3.259 -2.381 2.604 1.00 0.00 C ATOM 314 CG PHE A 18 -3.940 -2.922 3.843 1.00 0.00 C ATOM 315 CD1 PHE A 18 -4.293 -4.273 3.915 1.00 0.00 C ATOM 316 CD2 PHE A 18 -4.213 -2.069 4.921 1.00 0.00 C ATOM 317 CE1 PHE A 18 -4.921 -4.773 5.061 1.00 0.00 C ATOM 318 CE2 PHE A 18 -4.841 -2.568 6.067 1.00 0.00 C ATOM 319 CZ PHE A 18 -5.195 -3.921 6.138 1.00 0.00 C ATOM 0 H PHE A 18 -2.483 -1.119 0.743 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.740 -2.885 1.096 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.572 -3.131 2.212 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.661 -1.509 2.870 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.081 -4.931 3.085 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.938 -1.026 4.867 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.195 -5.816 5.115 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.053 -1.910 6.897 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.679 -4.307 7.023 1.00 0.00 H new ATOM 329 N ILE A 19 -5.037 0.146 2.354 1.00 0.00 N ATOM 330 CA ILE A 19 -5.989 1.172 2.881 1.00 0.00 C ATOM 331 C ILE A 19 -6.999 1.533 1.776 1.00 0.00 C ATOM 332 O ILE A 19 -8.183 1.608 2.039 1.00 0.00 O ATOM 333 CB ILE A 19 -5.073 2.331 3.342 1.00 0.00 C ATOM 334 CG1 ILE A 19 -5.246 2.539 4.849 1.00 0.00 C ATOM 335 CG2 ILE A 19 -5.310 3.658 2.606 1.00 0.00 C ATOM 336 CD1 ILE A 19 -4.473 1.468 5.624 1.00 0.00 C ATOM 0 H ILE A 19 -4.083 0.491 2.247 1.00 0.00 H new ATOM 0 HA ILE A 19 -6.609 0.850 3.717 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.054 2.033 3.096 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.889 3.530 5.130 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.303 2.495 5.110 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.626 4.415 2.991 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.134 3.519 1.539 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.338 3.983 2.765 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.604 1.627 6.694 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.850 0.481 5.355 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -3.414 1.532 5.375 1.00 0.00 H new ATOM 348 N SER A 20 -6.538 1.744 0.560 1.00 0.00 N ATOM 349 CA SER A 20 -7.433 2.093 -0.593 1.00 0.00 C ATOM 350 C SER A 20 -8.441 0.959 -0.840 1.00 0.00 C ATOM 351 O SER A 20 -9.593 1.231 -1.123 1.00 0.00 O ATOM 352 CB SER A 20 -6.507 2.277 -1.801 1.00 0.00 C ATOM 353 OG SER A 20 -7.228 2.866 -2.877 1.00 0.00 O ATOM 0 H SER A 20 -5.550 1.686 0.315 1.00 0.00 H new ATOM 0 HA SER A 20 -8.012 2.997 -0.401 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.661 2.909 -1.529 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.100 1.314 -2.108 1.00 0.00 H new ATOM 0 HG SER A 20 -6.631 2.983 -3.646 1.00 0.00 H new ATOM 359 N GLY A 21 -8.026 -0.287 -0.731 1.00 0.00 N ATOM 360 CA GLY A 21 -8.950 -1.445 -0.949 1.00 0.00 C ATOM 361 C GLY A 21 -10.057 -1.419 0.112 1.00 0.00 C ATOM 362 O GLY A 21 -11.225 -1.518 -0.217 1.00 0.00 O ATOM 0 H GLY A 21 -7.069 -0.550 -0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.386 -1.394 -1.947 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.397 -2.382 -0.890 1.00 0.00 H new ATOM 366 N ILE A 22 -9.691 -1.280 1.368 1.00 0.00 N ATOM 367 CA ILE A 22 -10.702 -1.233 2.476 1.00 0.00 C ATOM 368 C ILE A 22 -11.540 0.044 2.308 1.00 0.00 C ATOM 369 O ILE A 22 -12.745 0.009 2.470 1.00 0.00 O ATOM 370 CB ILE A 22 -9.901 -1.242 3.790 1.00 0.00 C ATOM 371 CG1 ILE A 22 -9.242 -2.615 3.980 1.00 0.00 C ATOM 372 CG2 ILE A 22 -10.817 -0.965 4.989 1.00 0.00 C ATOM 373 CD1 ILE A 22 -8.012 -2.489 4.883 1.00 0.00 C ATOM 0 H ILE A 22 -8.722 -1.196 1.675 1.00 0.00 H new ATOM 0 HA ILE A 22 -11.392 -2.077 2.469 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.142 -0.461 3.733 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -9.956 -3.312 4.420 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.952 -3.025 3.012 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -10.229 -0.976 5.907 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -11.286 0.012 4.871 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -11.588 -1.733 5.043 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.553 -3.469 5.011 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.294 -1.808 4.426 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.313 -2.100 5.856 1.00 0.00 H new ATOM 385 N GLN A 23 -10.902 1.147 1.976 1.00 0.00 N ATOM 386 CA GLN A 23 -11.601 2.458 1.769 1.00 0.00 C ATOM 387 C GLN A 23 -12.684 2.296 0.690 1.00 0.00 C ATOM 388 O GLN A 23 -13.792 2.778 0.846 1.00 0.00 O ATOM 389 CB GLN A 23 -10.486 3.436 1.357 1.00 0.00 C ATOM 390 CG GLN A 23 -11.040 4.757 0.810 1.00 0.00 C ATOM 391 CD GLN A 23 -10.158 5.270 -0.332 1.00 0.00 C ATOM 392 OE1 GLN A 23 -9.896 4.560 -1.283 1.00 0.00 O ATOM 393 NE2 GLN A 23 -9.685 6.485 -0.288 1.00 0.00 N ATOM 0 H GLN A 23 -9.893 1.191 1.836 1.00 0.00 H new ATOM 0 HA GLN A 23 -12.119 2.825 2.655 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -9.850 3.641 2.218 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -9.857 2.968 0.600 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.060 4.612 0.454 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -11.083 5.499 1.607 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -9.900 7.088 0.506 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.100 6.832 -1.048 1.00 0.00 H new