USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 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 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 96:sc= 0.376 USER MOD ----------------------------------------------------------------- ATOM 124 N TRP A 9 -8.590 2.733 -1.963 1.00 0.00 N ATOM 125 CA TRP A 9 -8.249 2.792 -3.374 1.00 0.00 C ATOM 126 C TRP A 9 -7.111 3.799 -3.544 1.00 0.00 C ATOM 127 O TRP A 9 -6.159 3.548 -4.283 1.00 0.00 O ATOM 128 CB TRP A 9 -9.478 3.129 -4.222 1.00 0.00 C ATOM 129 CG TRP A 9 -9.410 4.499 -4.898 1.00 0.00 C ATOM 130 CD1 TRP A 9 -10.210 5.557 -4.702 1.00 0.00 C ATOM 131 CD2 TRP A 9 -8.453 4.921 -5.892 1.00 0.00 C ATOM 132 NE1 TRP A 9 -9.841 6.624 -5.495 1.00 0.00 N ATOM 133 CE2 TRP A 9 -8.738 6.225 -6.241 1.00 0.00 C ATOM 134 CE3 TRP A 9 -7.382 4.223 -6.478 1.00 0.00 C ATOM 135 CZ2 TRP A 9 -7.999 6.944 -7.188 1.00 0.00 C ATOM 136 CZ3 TRP A 9 -6.653 4.956 -7.422 1.00 0.00 C ATOM 137 CH2 TRP A 9 -6.928 6.269 -7.785 1.00 0.00 C ATOM 0 HA TRP A 9 -7.909 1.819 -3.729 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -9.600 2.363 -4.988 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.365 3.091 -3.589 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -11.039 5.572 -4.010 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -10.294 7.537 -5.528 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -7.141 3.202 -6.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -8.242 7.965 -7.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -5.818 4.467 -7.902 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -6.318 6.766 -8.525 1.00 0.00 H new ATOM 148 N ILE A 10 -7.246 4.918 -2.848 1.00 0.00 N ATOM 149 CA ILE A 10 -6.240 5.966 -2.912 1.00 0.00 C ATOM 150 C ILE A 10 -4.879 5.384 -2.522 1.00 0.00 C ATOM 151 O ILE A 10 -3.879 5.635 -3.193 1.00 0.00 O ATOM 152 CB ILE A 10 -6.662 7.167 -2.063 1.00 0.00 C ATOM 153 CG1 ILE A 10 -5.907 8.428 -2.485 1.00 0.00 C ATOM 154 CG2 ILE A 10 -6.495 6.869 -0.572 1.00 0.00 C ATOM 155 CD1 ILE A 10 -6.590 9.105 -3.674 1.00 0.00 C ATOM 0 H ILE A 10 -8.037 5.122 -2.237 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.146 6.343 -3.930 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.722 7.354 -2.237 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.856 9.123 -1.647 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.881 8.171 -2.749 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.802 7.738 0.009 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.114 6.014 -0.300 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.450 6.642 -0.361 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.032 9.999 -3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.618 8.416 -4.518 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.607 9.383 -3.399 1.00 0.00 H new ATOM 167 N LEU A 11 -4.886 4.619 -1.442 1.00 0.00 N ATOM 168 CA LEU A 11 -3.664 4.000 -0.954 1.00 0.00 C ATOM 169 C LEU A 11 -3.120 3.049 -2.021 1.00 0.00 C ATOM 170 O LEU A 11 -1.944 3.115 -2.375 1.00 0.00 O ATOM 171 CB LEU A 11 -3.906 3.332 0.400 1.00 0.00 C ATOM 172 CG LEU A 11 -3.540 4.161 1.633 1.00 0.00 C ATOM 173 CD1 LEU A 11 -2.054 4.528 1.626 1.00 0.00 C ATOM 174 CD2 LEU A 11 -4.435 5.397 1.747 1.00 0.00 C ATOM 0 H LEU A 11 -5.718 4.413 -0.890 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.898 4.755 -0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.960 3.064 0.467 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.338 2.402 0.431 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.717 3.552 2.519 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.820 5.117 2.513 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.454 3.618 1.627 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.827 5.111 0.733 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.154 5.969 2.631 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.313 6.018 0.859 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.476 5.086 1.831 1.00 0.00 H new ATOM 186 N VAL A 12 -4.001 2.185 -2.504 1.00 0.00 N ATOM 187 CA VAL A 12 -3.623 1.221 -3.524 1.00 0.00 C ATOM 188 C VAL A 12 -2.938 1.951 -4.681 1.00 0.00 C ATOM 189 O VAL A 12 -2.162 1.353 -5.424 1.00 0.00 O ATOM 190 CB VAL A 12 -4.849 0.420 -3.966 1.00 0.00 C ATOM 191 CG1 VAL A 12 -4.654 -0.151 -5.372 1.00 0.00 C ATOM 192 CG2 VAL A 12 -5.168 -0.691 -2.963 1.00 0.00 C ATOM 0 H VAL A 12 -4.976 2.132 -2.208 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.908 0.502 -3.124 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.700 1.100 -3.996 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.540 -0.716 -5.661 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.497 0.665 -6.078 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.785 -0.810 -5.380 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.044 -1.245 -3.300 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.317 -1.368 -2.887 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.371 -0.252 -1.986 1.00 0.00 H new ATOM 202 N LEU A 13 -3.249 3.234 -4.797 1.00 0.00 N ATOM 203 CA LEU A 13 -2.673 4.052 -5.850 1.00 0.00 C ATOM 204 C LEU A 13 -1.264 4.482 -5.442 1.00 0.00 C ATOM 205 O LEU A 13 -0.308 4.277 -6.189 1.00 0.00 O ATOM 206 CB LEU A 13 -3.600 5.222 -6.188 1.00 0.00 C ATOM 207 CG LEU A 13 -2.960 6.611 -6.167 1.00 0.00 C ATOM 208 CD1 LEU A 13 -1.901 6.744 -7.263 1.00 0.00 C ATOM 209 CD2 LEU A 13 -4.025 7.707 -6.263 1.00 0.00 C ATOM 0 H LEU A 13 -3.893 3.727 -4.178 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.577 3.476 -6.770 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.020 5.052 -7.179 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.432 5.216 -5.484 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.452 6.738 -5.211 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.462 7.741 -7.226 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.121 5.998 -7.108 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.364 6.588 -8.237 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.543 8.685 -6.246 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.582 7.593 -7.193 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.709 7.625 -5.418 1.00 0.00 H new ATOM 221 N PHE A 14 -1.178 5.071 -4.259 1.00 0.00 N ATOM 222 CA PHE A 14 0.100 5.533 -3.743 1.00 0.00 C ATOM 223 C PHE A 14 1.066 4.363 -3.548 1.00 0.00 C ATOM 224 O PHE A 14 2.281 4.534 -3.644 1.00 0.00 O ATOM 225 CB PHE A 14 -0.175 6.184 -2.386 1.00 0.00 C ATOM 226 CG PHE A 14 -1.158 7.356 -2.445 1.00 0.00 C ATOM 227 CD1 PHE A 14 -1.176 8.173 -3.532 1.00 0.00 C ATOM 228 CD2 PHE A 14 -2.012 7.580 -1.411 1.00 0.00 C ATOM 229 CE1 PHE A 14 -2.087 9.260 -3.587 1.00 0.00 C ATOM 230 CE2 PHE A 14 -2.924 8.667 -1.466 1.00 0.00 C ATOM 231 CZ PHE A 14 -2.942 9.484 -2.553 1.00 0.00 C ATOM 0 H PHE A 14 -1.973 5.239 -3.642 1.00 0.00 H new ATOM 0 HA PHE A 14 0.555 6.232 -4.445 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.567 5.429 -1.705 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.767 6.534 -1.965 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.497 7.995 -4.353 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.997 6.931 -0.548 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -2.101 9.909 -4.450 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.603 8.845 -0.645 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.635 10.311 -2.595 1.00 0.00 H new ATOM 241 N VAL A 15 0.491 3.200 -3.277 1.00 0.00 N ATOM 242 CA VAL A 15 1.287 2.003 -3.067 1.00 0.00 C ATOM 243 C VAL A 15 1.510 1.303 -4.410 1.00 0.00 C ATOM 244 O VAL A 15 2.367 0.426 -4.522 1.00 0.00 O ATOM 245 CB VAL A 15 0.615 1.104 -2.028 1.00 0.00 C ATOM 246 CG1 VAL A 15 -0.560 0.340 -2.642 1.00 0.00 C ATOM 247 CG2 VAL A 15 1.625 0.142 -1.401 1.00 0.00 C ATOM 0 H VAL A 15 -0.516 3.062 -3.198 1.00 0.00 H new ATOM 0 HA VAL A 15 2.268 2.261 -2.668 1.00 0.00 H new ATOM 0 HB VAL A 15 0.223 1.742 -1.236 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.020 -0.292 -1.882 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.297 1.049 -3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.201 -0.282 -3.462 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.122 -0.486 -0.666 1.00 0.00 H new ATOM 0 HG22 VAL A 15 2.060 -0.487 -2.178 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.415 0.712 -0.911 1.00 0.00 H new ATOM 257 N ALA A 16 0.725 1.716 -5.394 1.00 0.00 N ATOM 258 CA ALA A 16 0.826 1.139 -6.723 1.00 0.00 C ATOM 259 C ALA A 16 1.959 1.826 -7.488 1.00 0.00 C ATOM 260 O ALA A 16 2.648 1.192 -8.287 1.00 0.00 O ATOM 261 CB ALA A 16 -0.520 1.266 -7.439 1.00 0.00 C ATOM 0 H ALA A 16 0.016 2.443 -5.297 1.00 0.00 H new ATOM 0 HA ALA A 16 1.065 0.077 -6.662 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.444 0.833 -8.436 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.285 0.737 -6.871 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.791 2.319 -7.520 1.00 0.00 H new ATOM 267 N MET A 17 2.119 3.113 -7.216 1.00 0.00 N ATOM 268 CA MET A 17 3.157 3.892 -7.867 1.00 0.00 C ATOM 269 C MET A 17 4.533 3.573 -7.280 1.00 0.00 C ATOM 270 O MET A 17 5.518 3.480 -8.012 1.00 0.00 O ATOM 271 CB MET A 17 2.862 5.384 -7.694 1.00 0.00 C ATOM 272 CG MET A 17 3.335 6.182 -8.911 1.00 0.00 C ATOM 273 SD MET A 17 1.971 6.457 -10.028 1.00 0.00 S ATOM 274 CE MET A 17 1.743 8.215 -9.812 1.00 0.00 C ATOM 0 H MET A 17 1.546 3.635 -6.553 1.00 0.00 H new ATOM 0 HA MET A 17 3.166 3.635 -8.926 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.792 5.532 -7.551 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.358 5.755 -6.797 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.752 7.137 -8.591 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.132 5.642 -9.423 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.922 8.556 -10.443 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.510 8.426 -8.768 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.657 8.738 -10.093 1.00 0.00 H new ATOM 284 N TRP A 18 4.558 3.412 -5.966 1.00 0.00 N ATOM 285 CA TRP A 18 5.797 3.105 -5.272 1.00 0.00 C ATOM 286 C TRP A 18 6.216 1.686 -5.660 1.00 0.00 C ATOM 287 O TRP A 18 7.404 1.405 -5.813 1.00 0.00 O ATOM 288 CB TRP A 18 5.640 3.291 -3.762 1.00 0.00 C ATOM 289 CG TRP A 18 6.402 2.262 -2.925 1.00 0.00 C ATOM 290 CD1 TRP A 18 7.650 1.809 -3.112 1.00 0.00 C ATOM 291 CD2 TRP A 18 5.914 1.571 -1.756 1.00 0.00 C ATOM 292 NE1 TRP A 18 8.000 0.880 -2.152 1.00 0.00 N ATOM 293 CE2 TRP A 18 6.910 0.732 -1.302 1.00 0.00 C ATOM 294 CE3 TRP A 18 4.670 1.653 -1.105 1.00 0.00 C ATOM 295 CZ2 TRP A 18 6.767 -0.090 -0.177 1.00 0.00 C ATOM 296 CZ3 TRP A 18 4.543 0.825 0.017 1.00 0.00 C ATOM 297 CH2 TRP A 18 5.537 -0.026 0.488 1.00 0.00 C ATOM 0 H TRP A 18 3.739 3.488 -5.363 1.00 0.00 H new ATOM 0 HA TRP A 18 6.587 3.795 -5.569 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.983 4.290 -3.492 1.00 0.00 H new ATOM 0 HB3 TRP A 18 4.581 3.238 -3.508 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.300 2.130 -3.913 1.00 0.00 H new ATOM 0 HE1 TRP A 18 8.893 0.393 -2.080 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.876 2.303 -1.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 7.563 -0.738 0.159 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 3.607 0.849 0.555 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.361 -0.635 1.363 1.00 0.00 H new ATOM 308 N SER A 19 5.217 0.827 -5.807 1.00 0.00 N ATOM 309 CA SER A 19 5.468 -0.555 -6.174 1.00 0.00 C ATOM 310 C SER A 19 6.098 -0.622 -7.566 1.00 0.00 C ATOM 311 O SER A 19 6.744 -1.611 -7.912 1.00 0.00 O ATOM 312 CB SER A 19 4.178 -1.378 -6.135 1.00 0.00 C ATOM 313 OG SER A 19 3.951 -1.957 -4.854 1.00 0.00 O ATOM 0 H SER A 19 4.233 1.062 -5.678 1.00 0.00 H new ATOM 0 HA SER A 19 6.161 -0.980 -5.448 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.334 -0.741 -6.399 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.229 -2.167 -6.885 1.00 0.00 H new ATOM 0 HG SER A 19 3.352 -1.380 -4.336 1.00 0.00 H new ATOM 319 N ASP A 20 5.890 0.443 -8.327 1.00 0.00 N ATOM 320 CA ASP A 20 6.430 0.517 -9.673 1.00 0.00 C ATOM 321 C ASP A 20 7.875 1.018 -9.612 1.00 0.00 C ATOM 322 O ASP A 20 8.737 0.526 -10.338 1.00 0.00 O ATOM 323 CB ASP A 20 5.628 1.494 -10.535 1.00 0.00 C ATOM 324 CG ASP A 20 5.470 1.084 -12.000 1.00 0.00 C ATOM 325 OD1 ASP A 20 6.358 1.329 -12.832 1.00 0.00 O ATOM 326 OD2 ASP A 20 4.364 0.482 -12.282 1.00 0.00 O ATOM 0 H ASP A 20 5.355 1.261 -8.036 1.00 0.00 H new ATOM 0 HA ASP A 20 6.378 -0.479 -10.112 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.637 1.612 -10.097 1.00 0.00 H new ATOM 0 HB3 ASP A 20 6.111 2.470 -10.497 1.00 0.00 H new