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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N TRP A 9 -8.574 3.259 -1.870 1.00 0.00 N ATOM 125 CA TRP A 9 -8.230 3.323 -3.280 1.00 0.00 C ATOM 126 C TRP A 9 -6.937 4.130 -3.416 1.00 0.00 C ATOM 127 O TRP A 9 -5.916 3.604 -3.857 1.00 0.00 O ATOM 128 CB TRP A 9 -9.384 3.900 -4.102 1.00 0.00 C ATOM 129 CG TRP A 9 -9.575 3.231 -5.464 1.00 0.00 C ATOM 130 CD1 TRP A 9 -10.592 2.457 -5.868 1.00 0.00 C ATOM 131 CD2 TRP A 9 -8.679 3.308 -6.593 1.00 0.00 C ATOM 132 NE1 TRP A 9 -10.418 2.031 -7.169 1.00 0.00 N ATOM 133 CE2 TRP A 9 -9.218 2.566 -7.624 1.00 0.00 C ATOM 134 CE3 TRP A 9 -7.456 3.984 -6.739 1.00 0.00 C ATOM 135 CZ2 TRP A 9 -8.601 2.428 -8.873 1.00 0.00 C ATOM 136 CZ3 TRP A 9 -6.851 3.837 -7.993 1.00 0.00 C ATOM 137 CH2 TRP A 9 -7.379 3.092 -9.041 1.00 0.00 C ATOM 0 HA TRP A 9 -8.060 2.323 -3.680 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -10.307 3.805 -3.530 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -9.211 4.965 -4.253 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -11.441 2.199 -5.253 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -11.053 1.434 -7.699 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -7.017 4.571 -5.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -9.043 1.841 -9.664 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -5.908 4.337 -8.158 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -6.850 3.025 -9.980 1.00 0.00 H new ATOM 148 N ILE A 10 -7.023 5.393 -3.029 1.00 0.00 N ATOM 149 CA ILE A 10 -5.873 6.279 -3.101 1.00 0.00 C ATOM 150 C ILE A 10 -4.625 5.526 -2.633 1.00 0.00 C ATOM 151 O ILE A 10 -3.637 5.442 -3.360 1.00 0.00 O ATOM 152 CB ILE A 10 -6.139 7.569 -2.325 1.00 0.00 C ATOM 153 CG1 ILE A 10 -6.992 8.537 -3.147 1.00 0.00 C ATOM 154 CG2 ILE A 10 -4.831 8.211 -1.859 1.00 0.00 C ATOM 155 CD1 ILE A 10 -6.124 9.347 -4.114 1.00 0.00 C ATOM 0 H ILE A 10 -7.872 5.825 -2.664 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.694 6.587 -4.131 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.709 7.317 -1.431 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.744 7.980 -3.707 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.527 9.213 -2.480 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.051 9.127 -1.310 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.297 7.518 -1.210 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.213 8.447 -2.725 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.755 10.027 -4.686 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.389 9.921 -3.550 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.609 8.670 -4.795 1.00 0.00 H new ATOM 167 N LEU A 11 -4.712 4.997 -1.421 1.00 0.00 N ATOM 168 CA LEU A 11 -3.603 4.255 -0.847 1.00 0.00 C ATOM 169 C LEU A 11 -3.156 3.174 -1.832 1.00 0.00 C ATOM 170 O LEU A 11 -1.990 3.126 -2.220 1.00 0.00 O ATOM 171 CB LEU A 11 -3.978 3.712 0.533 1.00 0.00 C ATOM 172 CG LEU A 11 -3.407 4.473 1.731 1.00 0.00 C ATOM 173 CD1 LEU A 11 -1.879 4.412 1.743 1.00 0.00 C ATOM 174 CD2 LEU A 11 -3.923 5.914 1.763 1.00 0.00 C ATOM 0 H LEU A 11 -5.534 5.068 -0.821 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.749 4.912 -0.684 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.065 3.706 0.616 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.648 2.675 0.596 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.756 3.985 2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.500 4.961 2.605 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.557 3.373 1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.490 4.859 0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.502 6.432 2.624 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.625 6.428 0.849 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.010 5.910 1.838 1.00 0.00 H new ATOM 186 N VAL A 12 -4.106 2.330 -2.208 1.00 0.00 N ATOM 187 CA VAL A 12 -3.824 1.251 -3.140 1.00 0.00 C ATOM 188 C VAL A 12 -3.149 1.825 -4.387 1.00 0.00 C ATOM 189 O VAL A 12 -2.356 1.145 -5.037 1.00 0.00 O ATOM 190 CB VAL A 12 -5.109 0.483 -3.455 1.00 0.00 C ATOM 191 CG1 VAL A 12 -4.908 -0.455 -4.648 1.00 0.00 C ATOM 192 CG2 VAL A 12 -5.601 -0.289 -2.228 1.00 0.00 C ATOM 0 H VAL A 12 -5.072 2.372 -1.884 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.133 0.534 -2.697 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.876 1.209 -3.724 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.836 -0.989 -4.851 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.625 0.127 -5.525 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.120 -1.172 -4.418 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.516 -0.826 -2.479 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.837 -1.000 -1.915 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.802 0.409 -1.415 1.00 0.00 H new ATOM 202 N LEU A 13 -3.489 3.071 -4.685 1.00 0.00 N ATOM 203 CA LEU A 13 -2.926 3.743 -5.843 1.00 0.00 C ATOM 204 C LEU A 13 -1.441 4.016 -5.597 1.00 0.00 C ATOM 205 O LEU A 13 -0.594 3.627 -6.400 1.00 0.00 O ATOM 206 CB LEU A 13 -3.734 4.998 -6.179 1.00 0.00 C ATOM 207 CG LEU A 13 -2.943 6.305 -6.256 1.00 0.00 C ATOM 208 CD1 LEU A 13 -1.855 6.225 -7.329 1.00 0.00 C ATOM 209 CD2 LEU A 13 -3.875 7.500 -6.473 1.00 0.00 C ATOM 0 H LEU A 13 -4.147 3.632 -4.144 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.992 3.104 -6.724 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.231 4.840 -7.136 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.516 5.114 -5.429 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.442 6.457 -5.300 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.308 7.167 -7.363 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.167 5.414 -7.090 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.314 6.037 -8.299 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.286 8.416 -6.524 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.424 7.369 -7.406 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.580 7.567 -5.644 1.00 0.00 H new ATOM 221 N PHE A 14 -1.171 4.684 -4.485 1.00 0.00 N ATOM 222 CA PHE A 14 0.197 5.012 -4.124 1.00 0.00 C ATOM 223 C PHE A 14 1.063 3.754 -4.047 1.00 0.00 C ATOM 224 O PHE A 14 2.193 3.743 -4.530 1.00 0.00 O ATOM 225 CB PHE A 14 0.150 5.670 -2.743 1.00 0.00 C ATOM 226 CG PHE A 14 -0.613 6.995 -2.710 1.00 0.00 C ATOM 227 CD1 PHE A 14 -0.519 7.859 -3.757 1.00 0.00 C ATOM 228 CD2 PHE A 14 -1.384 7.310 -1.635 1.00 0.00 C ATOM 229 CE1 PHE A 14 -1.227 9.090 -3.727 1.00 0.00 C ATOM 230 CE2 PHE A 14 -2.091 8.541 -1.605 1.00 0.00 C ATOM 231 CZ PHE A 14 -1.998 9.405 -2.652 1.00 0.00 C ATOM 0 H PHE A 14 -1.876 5.007 -3.823 1.00 0.00 H new ATOM 0 HA PHE A 14 0.631 5.672 -4.875 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.312 4.979 -2.038 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.170 5.841 -2.399 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.094 7.609 -4.610 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.459 6.624 -0.804 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.153 9.776 -4.558 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.703 8.792 -0.751 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.536 10.341 -2.629 1.00 0.00 H new ATOM 241 N VAL A 15 0.498 2.723 -3.435 1.00 0.00 N ATOM 242 CA VAL A 15 1.203 1.460 -3.289 1.00 0.00 C ATOM 243 C VAL A 15 1.564 0.919 -4.674 1.00 0.00 C ATOM 244 O VAL A 15 2.524 0.163 -4.818 1.00 0.00 O ATOM 245 CB VAL A 15 0.362 0.484 -2.465 1.00 0.00 C ATOM 246 CG1 VAL A 15 1.140 -0.803 -2.179 1.00 0.00 C ATOM 247 CG2 VAL A 15 -0.119 1.133 -1.166 1.00 0.00 C ATOM 0 H VAL A 15 -0.440 2.736 -3.034 1.00 0.00 H new ATOM 0 HA VAL A 15 2.136 1.604 -2.744 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.518 0.222 -3.053 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.520 -1.480 -1.592 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.409 -1.282 -3.120 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.045 -0.564 -1.621 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.714 0.417 -0.600 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.742 1.439 -0.572 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.728 2.007 -1.399 1.00 0.00 H new ATOM 257 N ALA A 16 0.777 1.328 -5.658 1.00 0.00 N ATOM 258 CA ALA A 16 1.001 0.893 -7.025 1.00 0.00 C ATOM 259 C ALA A 16 2.148 1.705 -7.632 1.00 0.00 C ATOM 260 O ALA A 16 3.109 1.137 -8.149 1.00 0.00 O ATOM 261 CB ALA A 16 -0.297 1.032 -7.824 1.00 0.00 C ATOM 0 H ALA A 16 -0.017 1.956 -5.535 1.00 0.00 H new ATOM 0 HA ALA A 16 1.290 -0.158 -7.051 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.129 0.706 -8.850 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.072 0.415 -7.369 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.615 2.074 -7.822 1.00 0.00 H new ATOM 267 N MET A 17 2.009 3.020 -7.549 1.00 0.00 N ATOM 268 CA MET A 17 3.022 3.914 -8.082 1.00 0.00 C ATOM 269 C MET A 17 4.207 4.037 -7.122 1.00 0.00 C ATOM 270 O MET A 17 5.132 4.809 -7.368 1.00 0.00 O ATOM 271 CB MET A 17 2.409 5.297 -8.318 1.00 0.00 C ATOM 272 CG MET A 17 2.127 5.526 -9.804 1.00 0.00 C ATOM 273 SD MET A 17 1.265 7.073 -10.030 1.00 0.00 S ATOM 274 CE MET A 17 2.639 8.135 -10.444 1.00 0.00 C ATOM 0 H MET A 17 1.210 3.488 -7.121 1.00 0.00 H new ATOM 0 HA MET A 17 3.384 3.501 -9.024 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.483 5.390 -7.750 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.087 6.067 -7.950 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.063 5.537 -10.363 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.529 4.705 -10.200 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.276 9.148 -10.619 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.354 8.142 -9.621 1.00 0.00 H new ATOM 0 HE3 MET A 17 3.127 7.764 -11.345 1.00 0.00 H new ATOM 284 N TRP A 18 4.139 3.266 -6.047 1.00 0.00 N ATOM 285 CA TRP A 18 5.194 3.278 -5.048 1.00 0.00 C ATOM 286 C TRP A 18 6.035 2.015 -5.233 1.00 0.00 C ATOM 287 O TRP A 18 7.204 1.980 -4.850 1.00 0.00 O ATOM 288 CB TRP A 18 4.614 3.410 -3.639 1.00 0.00 C ATOM 289 CG TRP A 18 5.658 3.325 -2.525 1.00 0.00 C ATOM 290 CD1 TRP A 18 6.907 3.814 -2.526 1.00 0.00 C ATOM 291 CD2 TRP A 18 5.495 2.692 -1.238 1.00 0.00 C ATOM 292 NE1 TRP A 18 7.557 3.542 -1.339 1.00 0.00 N ATOM 293 CE2 TRP A 18 6.671 2.838 -0.532 1.00 0.00 C ATOM 294 CE3 TRP A 18 4.390 2.017 -0.690 1.00 0.00 C ATOM 295 CZ2 TRP A 18 6.856 2.337 0.763 1.00 0.00 C ATOM 296 CZ3 TRP A 18 4.591 1.522 0.603 1.00 0.00 C ATOM 297 CH2 TRP A 18 5.768 1.661 1.328 1.00 0.00 C ATOM 0 H TRP A 18 3.369 2.628 -5.846 1.00 0.00 H new ATOM 0 HA TRP A 18 5.839 4.147 -5.179 1.00 0.00 H new ATOM 0 HB2 TRP A 18 4.091 4.363 -3.561 1.00 0.00 H new ATOM 0 HB3 TRP A 18 3.872 2.626 -3.488 1.00 0.00 H new ATOM 0 HD1 TRP A 18 7.348 4.353 -3.351 1.00 0.00 H new ATOM 0 HE1 TRP A 18 8.512 3.809 -1.098 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.460 1.891 -1.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 7.786 2.465 1.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 3.773 0.994 1.071 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.843 1.249 2.324 1.00 0.00 H new ATOM 308 N SER A 19 5.408 1.005 -5.820 1.00 0.00 N ATOM 309 CA SER A 19 6.084 -0.259 -6.060 1.00 0.00 C ATOM 310 C SER A 19 6.267 -0.476 -7.563 1.00 0.00 C ATOM 311 O SER A 19 7.079 -1.300 -7.981 1.00 0.00 O ATOM 312 CB SER A 19 5.308 -1.424 -5.445 1.00 0.00 C ATOM 313 OG SER A 19 6.003 -2.008 -4.347 1.00 0.00 O ATOM 0 H SER A 19 4.439 1.037 -6.136 1.00 0.00 H new ATOM 0 HA SER A 19 7.063 -0.220 -5.583 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.332 -1.073 -5.111 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.130 -2.183 -6.207 1.00 0.00 H new ATOM 0 HG SER A 19 5.474 -2.747 -3.981 1.00 0.00 H new ATOM 319 N ASP A 20 5.497 0.276 -8.336 1.00 0.00 N ATOM 320 CA ASP A 20 5.563 0.174 -9.784 1.00 0.00 C ATOM 321 C ASP A 20 6.711 1.045 -10.300 1.00 0.00 C ATOM 322 O ASP A 20 6.882 1.203 -11.508 1.00 0.00 O ATOM 323 CB ASP A 20 4.269 0.670 -10.431 1.00 0.00 C ATOM 324 CG ASP A 20 4.257 0.643 -11.961 1.00 0.00 C ATOM 325 OD1 ASP A 20 4.234 -0.431 -12.580 1.00 0.00 O ATOM 326 OD2 ASP A 20 4.276 1.802 -12.526 1.00 0.00 O ATOM 0 H ASP A 20 4.824 0.958 -7.987 1.00 0.00 H new ATOM 0 HA ASP A 20 5.717 -0.874 -10.041 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.442 0.061 -10.066 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.084 1.692 -10.100 1.00 0.00 H new