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=-0.009) USER MOD Single : A 15 MET CE :methyl 146:sc= -0.245 (180deg=-0.98) USER MOD Single : A 17 ASN : amide:sc= -0.352 K(o=-0.35,f=-2.2!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 -6.945 -0.121 0.317 1.00 0.00 N ATOM 182 CA TRP A 11 -6.013 1.037 0.158 1.00 0.00 C ATOM 183 C TRP A 11 -4.773 0.889 1.040 1.00 0.00 C ATOM 184 O TRP A 11 -3.679 0.994 0.529 1.00 0.00 O ATOM 185 CB TRP A 11 -6.803 2.285 0.571 1.00 0.00 C ATOM 186 CG TRP A 11 -6.249 3.498 -0.097 1.00 0.00 C ATOM 187 CD1 TRP A 11 -6.426 3.792 -1.401 1.00 0.00 C ATOM 188 CD2 TRP A 11 -5.445 4.576 0.465 1.00 0.00 C ATOM 189 NE1 TRP A 11 -5.787 4.981 -1.685 1.00 0.00 N ATOM 190 CE2 TRP A 11 -5.168 5.504 -0.569 1.00 0.00 C ATOM 191 CE3 TRP A 11 -4.937 4.841 1.748 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -4.412 6.653 -0.335 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -4.176 5.994 1.986 1.00 0.00 C ATOM 194 CH2 TRP A 11 -3.914 6.899 0.948 1.00 0.00 C ATOM 0 HA TRP A 11 -5.659 1.099 -0.871 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.853 2.163 0.304 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.761 2.407 1.653 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.979 3.193 -2.109 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.774 5.419 -2.606 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -5.134 4.152 2.556 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.213 7.347 -1.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.789 6.186 2.976 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.328 7.786 1.139 1.00 0.00 H new ATOM 205 N ALA A 12 -4.932 0.653 2.323 1.00 0.00 N ATOM 206 CA ALA A 12 -3.749 0.500 3.231 1.00 0.00 C ATOM 207 C ALA A 12 -2.835 -0.638 2.753 1.00 0.00 C ATOM 208 O ALA A 12 -1.629 -0.490 2.776 1.00 0.00 O ATOM 209 CB ALA A 12 -4.293 0.199 4.630 1.00 0.00 C ATOM 0 H ALA A 12 -5.838 0.559 2.782 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.150 1.411 3.234 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.462 0.080 5.326 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.926 1.023 4.959 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.878 -0.720 4.603 1.00 0.00 H new ATOM 215 N LYS A 13 -3.397 -1.746 2.321 1.00 0.00 N ATOM 216 CA LYS A 13 -2.575 -2.899 1.828 1.00 0.00 C ATOM 217 C LYS A 13 -1.780 -2.445 0.594 1.00 0.00 C ATOM 218 O LYS A 13 -0.603 -2.731 0.475 1.00 0.00 O ATOM 219 CB LYS A 13 -3.575 -4.010 1.480 1.00 0.00 C ATOM 220 CG LYS A 13 -2.837 -5.322 1.186 1.00 0.00 C ATOM 221 CD LYS A 13 -3.162 -5.809 -0.231 1.00 0.00 C ATOM 222 CE LYS A 13 -4.457 -6.632 -0.228 1.00 0.00 C ATOM 223 NZ LYS A 13 -4.054 -8.059 -0.041 1.00 0.00 N ATOM 0 H LYS A 13 -4.405 -1.901 2.289 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.857 -3.257 2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.270 -4.154 2.307 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.167 -3.716 0.613 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.762 -5.174 1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.125 -6.080 1.914 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.267 -4.956 -0.901 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.340 -6.414 -0.612 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.120 -6.308 0.574 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.001 -6.502 -1.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.902 -8.661 -0.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.432 -8.349 -0.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.547 -8.161 0.861 1.00 0.00 H new ATOM 237 N HIS A 14 -2.421 -1.734 -0.306 1.00 0.00 N ATOM 238 CA HIS A 14 -1.739 -1.231 -1.540 1.00 0.00 C ATOM 239 C HIS A 14 -0.743 -0.126 -1.150 1.00 0.00 C ATOM 240 O HIS A 14 0.377 -0.108 -1.627 1.00 0.00 O ATOM 241 CB HIS A 14 -2.856 -0.678 -2.435 1.00 0.00 C ATOM 242 CG HIS A 14 -2.441 -0.733 -3.879 1.00 0.00 C ATOM 243 ND1 HIS A 14 -3.158 -1.449 -4.825 1.00 0.00 N ATOM 244 CD2 HIS A 14 -1.387 -0.167 -4.556 1.00 0.00 C ATOM 245 CE1 HIS A 14 -2.534 -1.298 -6.006 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.449 -0.527 -5.900 1.00 0.00 N ATOM 0 H HIS A 14 -3.406 -1.478 -0.234 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.178 -2.009 -2.058 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.768 -1.256 -2.289 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.082 0.350 -2.153 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.627 0.461 -4.114 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.870 -1.746 -6.929 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.804 -0.259 -6.644 1.00 0.00 H new ATOM 254 N MET A 15 -1.152 0.780 -0.288 1.00 0.00 N ATOM 255 CA MET A 15 -0.266 1.899 0.167 1.00 0.00 C ATOM 256 C MET A 15 0.954 1.319 0.890 1.00 0.00 C ATOM 257 O MET A 15 2.066 1.714 0.595 1.00 0.00 O ATOM 258 CB MET A 15 -1.099 2.787 1.105 1.00 0.00 C ATOM 259 CG MET A 15 -1.280 4.180 0.496 1.00 0.00 C ATOM 260 SD MET A 15 0.018 5.291 1.099 1.00 0.00 S ATOM 261 CE MET A 15 1.215 5.005 -0.228 1.00 0.00 C ATOM 0 H MET A 15 -2.084 0.788 0.127 1.00 0.00 H new ATOM 0 HA MET A 15 0.098 2.490 -0.673 1.00 0.00 H new ATOM 0 HB2 MET A 15 -2.073 2.330 1.280 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.606 2.867 2.074 1.00 0.00 H new ATOM 0 HG2 MET A 15 -1.242 4.119 -0.592 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.261 4.576 0.759 1.00 0.00 H new ATOM 0 HE1 MET A 15 1.766 5.925 -0.426 1.00 0.00 H new ATOM 0 HE2 MET A 15 1.912 4.222 0.073 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.690 4.695 -1.131 1.00 0.00 H new ATOM 271 N TRP A 16 0.764 0.394 1.809 1.00 0.00 N ATOM 272 CA TRP A 16 1.923 -0.215 2.536 1.00 0.00 C ATOM 273 C TRP A 16 2.839 -0.916 1.529 1.00 0.00 C ATOM 274 O TRP A 16 4.037 -0.928 1.731 1.00 0.00 O ATOM 275 CB TRP A 16 1.375 -1.196 3.581 1.00 0.00 C ATOM 276 CG TRP A 16 2.188 -1.118 4.837 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.616 -2.183 5.550 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.678 0.061 5.543 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.333 -1.739 6.646 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.401 -0.361 6.685 1.00 0.00 C ATOM 281 CE3 TRP A 16 2.565 1.438 5.302 1.00 0.00 C ATOM 282 CZ2 TRP A 16 3.990 0.560 7.557 1.00 0.00 C ATOM 283 CZ3 TRP A 16 3.154 2.365 6.172 1.00 0.00 C ATOM 284 CH2 TRP A 16 3.865 1.929 7.297 1.00 0.00 C ATOM 0 H TRP A 16 -0.150 0.036 2.085 1.00 0.00 H new ATOM 0 HA TRP A 16 2.511 0.548 3.046 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.333 -0.963 3.798 1.00 0.00 H new ATOM 0 HB3 TRP A 16 1.399 -2.211 3.186 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.428 -3.217 5.303 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.759 -2.354 7.340 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.019 1.787 4.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.536 0.218 8.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.059 3.422 5.974 1.00 0.00 H new ATOM 0 HH2 TRP A 16 4.316 2.649 7.963 1.00 0.00 H new ATOM 295 N ASN A 17 2.300 -1.473 0.462 1.00 0.00 N ATOM 296 CA ASN A 17 3.149 -2.154 -0.565 1.00 0.00 C ATOM 297 C ASN A 17 4.074 -1.084 -1.160 1.00 0.00 C ATOM 298 O ASN A 17 5.253 -1.327 -1.332 1.00 0.00 O ATOM 299 CB ASN A 17 2.192 -2.720 -1.625 1.00 0.00 C ATOM 300 CG ASN A 17 2.927 -3.544 -2.692 1.00 0.00 C ATOM 301 OD1 ASN A 17 4.022 -3.219 -3.109 1.00 0.00 O ATOM 302 ND2 ASN A 17 2.365 -4.620 -3.175 1.00 0.00 N ATOM 0 H ASN A 17 1.300 -1.482 0.262 1.00 0.00 H new ATOM 0 HA ASN A 17 3.756 -2.964 -0.161 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.443 -3.345 -1.139 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.659 -1.900 -2.106 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.844 -5.170 -3.888 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.447 -4.910 -2.839 1.00 0.00 H new ATOM 309 N PHE A 18 3.542 0.086 -1.450 1.00 0.00 N ATOM 310 CA PHE A 18 4.367 1.198 -2.016 1.00 0.00 C ATOM 311 C PHE A 18 5.480 1.502 -1.000 1.00 0.00 C ATOM 312 O PHE A 18 6.626 1.651 -1.370 1.00 0.00 O ATOM 313 CB PHE A 18 3.424 2.399 -2.180 1.00 0.00 C ATOM 314 CG PHE A 18 4.126 3.496 -2.949 1.00 0.00 C ATOM 315 CD1 PHE A 18 4.210 3.434 -4.346 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.696 4.575 -2.262 1.00 0.00 C ATOM 317 CE1 PHE A 18 4.863 4.449 -5.054 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.348 5.591 -2.971 1.00 0.00 C ATOM 319 CZ PHE A 18 5.432 5.528 -4.367 1.00 0.00 C ATOM 0 H PHE A 18 2.557 0.316 -1.315 1.00 0.00 H new ATOM 0 HA PHE A 18 4.822 0.955 -2.976 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.519 2.094 -2.706 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.115 2.768 -1.202 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.771 2.602 -4.877 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.633 4.623 -1.185 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.928 4.400 -6.131 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.786 6.424 -2.441 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.936 6.311 -4.914 1.00 0.00 H new ATOM 329 N ILE A 19 5.134 1.579 0.266 1.00 0.00 N ATOM 330 CA ILE A 19 6.131 1.858 1.348 1.00 0.00 C ATOM 331 C ILE A 19 7.115 0.680 1.455 1.00 0.00 C ATOM 332 O ILE A 19 8.302 0.907 1.570 1.00 0.00 O ATOM 333 CB ILE A 19 5.286 2.086 2.618 1.00 0.00 C ATOM 334 CG1 ILE A 19 4.771 3.531 2.605 1.00 0.00 C ATOM 335 CG2 ILE A 19 6.082 1.842 3.908 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.258 3.562 2.830 1.00 0.00 C ATOM 0 H ILE A 19 4.178 1.457 0.600 1.00 0.00 H new ATOM 0 HA ILE A 19 6.755 2.732 1.163 1.00 0.00 H new ATOM 0 HB ILE A 19 4.463 1.371 2.609 1.00 0.00 H new ATOM 0 HG12 ILE A 19 5.272 4.109 3.381 1.00 0.00 H new ATOM 0 HG13 ILE A 19 5.013 4.001 1.652 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.439 2.017 4.771 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.441 0.813 3.925 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.932 2.523 3.945 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.909 4.595 2.818 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.761 3.002 2.038 1.00 0.00 H new ATOM 0 HD13 ILE A 19 3.024 3.112 3.795 1.00 0.00 H new ATOM 348 N SER A 20 6.644 -0.548 1.409 1.00 0.00 N ATOM 349 CA SER A 20 7.551 -1.739 1.500 1.00 0.00 C ATOM 350 C SER A 20 8.464 -1.791 0.266 1.00 0.00 C ATOM 351 O SER A 20 9.655 -2.004 0.404 1.00 0.00 O ATOM 352 CB SER A 20 6.639 -2.969 1.569 1.00 0.00 C ATOM 353 OG SER A 20 7.342 -4.050 2.169 1.00 0.00 O ATOM 0 H SER A 20 5.655 -0.777 1.311 1.00 0.00 H new ATOM 0 HA SER A 20 8.198 -1.694 2.376 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.744 -2.739 2.147 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.310 -3.247 0.568 1.00 0.00 H new ATOM 0 HG SER A 20 6.758 -4.835 2.214 1.00 0.00 H new ATOM 359 N GLY A 21 7.924 -1.592 -0.916 1.00 0.00 N ATOM 360 CA GLY A 21 8.735 -1.613 -2.171 1.00 0.00 C ATOM 361 C GLY A 21 9.753 -0.467 -2.124 1.00 0.00 C ATOM 362 O GLY A 21 10.919 -0.673 -2.406 1.00 0.00 O ATOM 0 H GLY A 21 6.931 -1.412 -1.062 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.248 -2.569 -2.272 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.087 -1.506 -3.041 1.00 0.00 H new ATOM 366 N ILE A 22 9.321 0.722 -1.764 1.00 0.00 N ATOM 367 CA ILE A 22 10.247 1.899 -1.679 1.00 0.00 C ATOM 368 C ILE A 22 11.292 1.626 -0.586 1.00 0.00 C ATOM 369 O ILE A 22 12.462 1.875 -0.805 1.00 0.00 O ATOM 370 CB ILE A 22 9.368 3.128 -1.374 1.00 0.00 C ATOM 371 CG1 ILE A 22 8.599 3.542 -2.640 1.00 0.00 C ATOM 372 CG2 ILE A 22 10.191 4.316 -0.856 1.00 0.00 C ATOM 373 CD1 ILE A 22 9.517 4.166 -3.701 1.00 0.00 C ATOM 0 H ILE A 22 8.352 0.928 -1.522 1.00 0.00 H new ATOM 0 HA ILE A 22 10.797 2.078 -2.603 1.00 0.00 H new ATOM 0 HB ILE A 22 8.670 2.845 -0.587 1.00 0.00 H new ATOM 0 HG12 ILE A 22 8.101 2.669 -3.062 1.00 0.00 H new ATOM 0 HG13 ILE A 22 7.820 4.255 -2.372 1.00 0.00 H new ATOM 0 HG21 ILE A 22 9.528 5.158 -0.655 1.00 0.00 H new ATOM 0 HG22 ILE A 22 10.704 4.031 0.063 1.00 0.00 H new ATOM 0 HG23 ILE A 22 10.926 4.604 -1.607 1.00 0.00 H new ATOM 0 HD11 ILE A 22 8.928 4.442 -4.575 1.00 0.00 H new ATOM 0 HD12 ILE A 22 9.995 5.055 -3.291 1.00 0.00 H new ATOM 0 HD13 ILE A 22 10.281 3.444 -3.991 1.00 0.00 H new ATOM 385 N GLN A 23 10.885 1.116 0.557 1.00 0.00 N ATOM 386 CA GLN A 23 11.836 0.807 1.675 1.00 0.00 C ATOM 387 C GLN A 23 12.903 -0.197 1.218 1.00 0.00 C ATOM 388 O GLN A 23 14.059 -0.071 1.580 1.00 0.00 O ATOM 389 CB GLN A 23 10.990 0.222 2.813 1.00 0.00 C ATOM 390 CG GLN A 23 11.675 0.415 4.169 1.00 0.00 C ATOM 391 CD GLN A 23 10.905 1.452 4.995 1.00 0.00 C ATOM 392 OE1 GLN A 23 9.740 1.266 5.286 1.00 0.00 O ATOM 393 NE2 GLN A 23 11.495 2.545 5.391 1.00 0.00 N ATOM 0 H GLN A 23 9.911 0.897 0.764 1.00 0.00 H new ATOM 0 HA GLN A 23 12.365 1.703 2.000 1.00 0.00 H new ATOM 0 HB2 GLN A 23 10.011 0.702 2.826 1.00 0.00 H new ATOM 0 HB3 GLN A 23 10.822 -0.840 2.636 1.00 0.00 H new ATOM 0 HG2 GLN A 23 11.716 -0.533 4.705 1.00 0.00 H new ATOM 0 HG3 GLN A 23 12.704 0.743 4.024 1.00 0.00 H new ATOM 0 HE21 GLN A 23 12.473 2.712 5.153 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.979 3.233 5.939 1.00 0.00 H new