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 -8.973 3.084 -2.458 1.00 0.00 N ATOM 125 CA TRP A 9 -8.202 2.771 -3.650 1.00 0.00 C ATOM 126 C TRP A 9 -7.070 3.795 -3.762 1.00 0.00 C ATOM 127 O TRP A 9 -6.010 3.495 -4.311 1.00 0.00 O ATOM 128 CB TRP A 9 -9.099 2.733 -4.889 1.00 0.00 C ATOM 129 CG TRP A 9 -9.068 4.017 -5.719 1.00 0.00 C ATOM 130 CD1 TRP A 9 -9.459 5.246 -5.355 1.00 0.00 C ATOM 131 CD2 TRP A 9 -8.602 4.151 -7.079 1.00 0.00 C ATOM 132 NE1 TRP A 9 -9.281 6.158 -6.374 1.00 0.00 N ATOM 133 CE2 TRP A 9 -8.742 5.471 -7.456 1.00 0.00 C ATOM 134 CE3 TRP A 9 -8.079 3.189 -7.961 1.00 0.00 C ATOM 135 CZ2 TRP A 9 -8.384 5.949 -8.723 1.00 0.00 C ATOM 136 CZ3 TRP A 9 -7.725 3.682 -9.222 1.00 0.00 C ATOM 137 CH2 TRP A 9 -7.860 5.007 -9.618 1.00 0.00 C ATOM 0 HA TRP A 9 -7.765 1.775 -3.577 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -8.795 1.898 -5.520 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.125 2.539 -4.576 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -9.863 5.492 -4.384 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -9.504 7.153 -6.340 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -7.960 2.151 -7.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -8.505 6.987 -8.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -7.318 2.983 -9.938 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -7.562 5.309 -10.611 1.00 0.00 H new ATOM 148 N ILE A 10 -7.332 4.981 -3.235 1.00 0.00 N ATOM 149 CA ILE A 10 -6.349 6.050 -3.269 1.00 0.00 C ATOM 150 C ILE A 10 -5.075 5.588 -2.558 1.00 0.00 C ATOM 151 O ILE A 10 -3.981 6.055 -2.873 1.00 0.00 O ATOM 152 CB ILE A 10 -6.940 7.340 -2.696 1.00 0.00 C ATOM 153 CG1 ILE A 10 -5.956 8.503 -2.836 1.00 0.00 C ATOM 154 CG2 ILE A 10 -7.389 7.141 -1.247 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.966 9.061 -4.262 1.00 0.00 C ATOM 0 H ILE A 10 -8.212 5.226 -2.781 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.074 6.282 -4.298 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.827 7.596 -3.276 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.217 9.292 -2.131 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.951 8.167 -2.580 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.805 8.073 -0.864 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.148 6.360 -1.205 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.534 6.848 -0.638 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.258 9.887 -4.335 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.681 8.276 -4.962 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.966 9.418 -4.506 1.00 0.00 H new ATOM 167 N LEU A 11 -5.259 4.677 -1.615 1.00 0.00 N ATOM 168 CA LEU A 11 -4.138 4.148 -0.857 1.00 0.00 C ATOM 169 C LEU A 11 -3.411 3.097 -1.698 1.00 0.00 C ATOM 170 O LEU A 11 -2.181 3.049 -1.711 1.00 0.00 O ATOM 171 CB LEU A 11 -4.609 3.628 0.503 1.00 0.00 C ATOM 172 CG LEU A 11 -3.954 4.269 1.729 1.00 0.00 C ATOM 173 CD1 LEU A 11 -2.445 4.013 1.741 1.00 0.00 C ATOM 174 CD2 LEU A 11 -4.283 5.760 1.811 1.00 0.00 C ATOM 0 H LEU A 11 -6.168 4.291 -1.358 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.418 4.937 -0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.687 3.775 0.573 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.431 2.553 0.541 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.368 3.799 2.621 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.004 4.479 2.622 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.258 2.939 1.766 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.997 4.438 0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.805 6.190 2.691 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.916 6.263 0.916 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.363 5.891 1.884 1.00 0.00 H new ATOM 186 N VAL A 12 -4.200 2.281 -2.380 1.00 0.00 N ATOM 187 CA VAL A 12 -3.647 1.235 -3.223 1.00 0.00 C ATOM 188 C VAL A 12 -2.925 1.871 -4.412 1.00 0.00 C ATOM 189 O VAL A 12 -2.194 1.195 -5.133 1.00 0.00 O ATOM 190 CB VAL A 12 -4.751 0.263 -3.644 1.00 0.00 C ATOM 191 CG1 VAL A 12 -4.225 -0.763 -4.650 1.00 0.00 C ATOM 192 CG2 VAL A 12 -5.366 -0.430 -2.426 1.00 0.00 C ATOM 0 H VAL A 12 -5.219 2.323 -2.366 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.911 0.650 -2.671 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.536 0.840 -4.133 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.030 -1.441 -4.932 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.857 -0.247 -5.537 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.413 -1.332 -4.198 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.148 -1.115 -2.754 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.594 -0.987 -1.896 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.795 0.318 -1.760 1.00 0.00 H new ATOM 202 N LEU A 13 -3.155 3.165 -4.580 1.00 0.00 N ATOM 203 CA LEU A 13 -2.536 3.900 -5.668 1.00 0.00 C ATOM 204 C LEU A 13 -1.110 4.287 -5.271 1.00 0.00 C ATOM 205 O LEU A 13 -0.156 3.968 -5.979 1.00 0.00 O ATOM 206 CB LEU A 13 -3.406 5.091 -6.074 1.00 0.00 C ATOM 207 CG LEU A 13 -4.737 4.752 -6.747 1.00 0.00 C ATOM 208 CD1 LEU A 13 -4.986 5.655 -7.957 1.00 0.00 C ATOM 209 CD2 LEU A 13 -4.802 3.268 -7.116 1.00 0.00 C ATOM 0 H LEU A 13 -3.762 3.723 -3.980 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.461 3.273 -6.556 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.613 5.684 -5.183 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.830 5.722 -6.751 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.539 4.942 -6.033 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.939 5.393 -8.417 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.013 6.696 -7.635 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.184 5.520 -8.683 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.758 3.053 -7.593 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.991 3.028 -7.804 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.703 2.664 -6.214 1.00 0.00 H new ATOM 221 N PHE A 14 -1.009 4.970 -4.139 1.00 0.00 N ATOM 222 CA PHE A 14 0.284 5.403 -3.639 1.00 0.00 C ATOM 223 C PHE A 14 1.253 4.225 -3.531 1.00 0.00 C ATOM 224 O PHE A 14 2.452 4.380 -3.761 1.00 0.00 O ATOM 225 CB PHE A 14 0.051 5.987 -2.244 1.00 0.00 C ATOM 226 CG PHE A 14 -0.824 7.242 -2.232 1.00 0.00 C ATOM 227 CD1 PHE A 14 -0.584 8.246 -3.117 1.00 0.00 C ATOM 228 CD2 PHE A 14 -1.841 7.354 -1.336 1.00 0.00 C ATOM 229 CE1 PHE A 14 -1.394 9.411 -3.106 1.00 0.00 C ATOM 230 CE2 PHE A 14 -2.652 8.519 -1.325 1.00 0.00 C ATOM 231 CZ PHE A 14 -2.411 9.523 -2.210 1.00 0.00 C ATOM 0 H PHE A 14 -1.802 5.234 -3.555 1.00 0.00 H new ATOM 0 HA PHE A 14 0.720 6.135 -4.319 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.414 5.227 -1.616 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.015 6.225 -1.795 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.223 8.157 -3.829 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.032 6.557 -0.633 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.203 10.208 -3.809 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.460 8.608 -0.614 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.027 10.410 -2.201 1.00 0.00 H new ATOM 241 N VAL A 15 0.699 3.074 -3.182 1.00 0.00 N ATOM 242 CA VAL A 15 1.500 1.870 -3.040 1.00 0.00 C ATOM 243 C VAL A 15 1.744 1.260 -4.421 1.00 0.00 C ATOM 244 O VAL A 15 2.737 0.565 -4.631 1.00 0.00 O ATOM 245 CB VAL A 15 0.821 0.901 -2.070 1.00 0.00 C ATOM 246 CG1 VAL A 15 0.571 1.566 -0.715 1.00 0.00 C ATOM 247 CG2 VAL A 15 -0.480 0.354 -2.661 1.00 0.00 C ATOM 0 H VAL A 15 -0.296 2.949 -2.993 1.00 0.00 H new ATOM 0 HA VAL A 15 2.474 2.107 -2.612 1.00 0.00 H new ATOM 0 HB VAL A 15 1.496 0.060 -1.911 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.088 0.855 -0.045 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.521 1.883 -0.284 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.074 2.434 -0.849 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.942 -0.332 -1.951 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.162 1.179 -2.865 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.264 -0.175 -3.589 1.00 0.00 H new ATOM 257 N ALA A 16 0.820 1.541 -5.329 1.00 0.00 N ATOM 258 CA ALA A 16 0.922 1.028 -6.684 1.00 0.00 C ATOM 259 C ALA A 16 2.018 1.792 -7.433 1.00 0.00 C ATOM 260 O ALA A 16 2.793 1.198 -8.181 1.00 0.00 O ATOM 261 CB ALA A 16 -0.439 1.136 -7.376 1.00 0.00 C ATOM 0 H ALA A 16 -0.003 2.118 -5.152 1.00 0.00 H new ATOM 0 HA ALA A 16 1.201 -0.026 -6.675 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.362 0.751 -8.393 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.176 0.554 -6.822 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.750 2.180 -7.406 1.00 0.00 H new ATOM 267 N MET A 17 2.047 3.096 -7.204 1.00 0.00 N ATOM 268 CA MET A 17 3.034 3.947 -7.846 1.00 0.00 C ATOM 269 C MET A 17 4.441 3.641 -7.328 1.00 0.00 C ATOM 270 O MET A 17 5.399 3.611 -8.100 1.00 0.00 O ATOM 271 CB MET A 17 2.698 5.414 -7.576 1.00 0.00 C ATOM 272 CG MET A 17 3.320 6.324 -8.637 1.00 0.00 C ATOM 273 SD MET A 17 2.122 7.527 -9.189 1.00 0.00 S ATOM 274 CE MET A 17 2.685 7.781 -10.863 1.00 0.00 C ATOM 0 H MET A 17 1.402 3.585 -6.582 1.00 0.00 H new ATOM 0 HA MET A 17 3.011 3.752 -8.918 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.616 5.547 -7.567 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.063 5.698 -6.589 1.00 0.00 H new ATOM 0 HG2 MET A 17 4.193 6.831 -8.226 1.00 0.00 H new ATOM 0 HG3 MET A 17 3.665 5.728 -9.482 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.042 8.510 -11.356 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.710 8.151 -10.850 1.00 0.00 H new ATOM 0 HE3 MET A 17 2.647 6.837 -11.407 1.00 0.00 H new ATOM 284 N TRP A 18 4.522 3.423 -6.024 1.00 0.00 N ATOM 285 CA TRP A 18 5.796 3.121 -5.394 1.00 0.00 C ATOM 286 C TRP A 18 6.247 1.740 -5.876 1.00 0.00 C ATOM 287 O TRP A 18 7.403 1.558 -6.254 1.00 0.00 O ATOM 288 CB TRP A 18 5.691 3.216 -3.871 1.00 0.00 C ATOM 289 CG TRP A 18 6.523 2.172 -3.122 1.00 0.00 C ATOM 290 CD1 TRP A 18 7.753 1.731 -3.419 1.00 0.00 C ATOM 291 CD2 TRP A 18 6.133 1.454 -1.932 1.00 0.00 C ATOM 292 NE1 TRP A 18 8.182 0.784 -2.511 1.00 0.00 N ATOM 293 CE2 TRP A 18 7.166 0.611 -1.579 1.00 0.00 C ATOM 294 CE3 TRP A 18 4.946 1.516 -1.180 1.00 0.00 C ATOM 295 CZ2 TRP A 18 7.117 -0.236 -0.466 1.00 0.00 C ATOM 296 CZ3 TRP A 18 4.914 0.663 -0.070 1.00 0.00 C ATOM 297 CH2 TRP A 18 5.945 -0.193 0.299 1.00 0.00 C ATOM 0 H TRP A 18 3.726 3.449 -5.386 1.00 0.00 H new ATOM 0 HA TRP A 18 6.550 3.854 -5.681 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.007 4.211 -3.557 1.00 0.00 H new ATOM 0 HB3 TRP A 18 4.646 3.108 -3.582 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.335 2.073 -4.262 1.00 0.00 H new ATOM 0 HE1 TRP A 18 9.080 0.300 -2.522 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.125 2.169 -1.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 7.939 -0.888 -0.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.025 0.671 0.543 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.843 -0.822 1.171 1.00 0.00 H new ATOM 308 N SER A 19 5.311 0.804 -5.847 1.00 0.00 N ATOM 309 CA SER A 19 5.597 -0.554 -6.276 1.00 0.00 C ATOM 310 C SER A 19 5.977 -0.566 -7.759 1.00 0.00 C ATOM 311 O SER A 19 6.638 -1.491 -8.227 1.00 0.00 O ATOM 312 CB SER A 19 4.400 -1.475 -6.029 1.00 0.00 C ATOM 313 OG SER A 19 4.768 -2.851 -6.062 1.00 0.00 O ATOM 0 H SER A 19 4.353 0.959 -5.533 1.00 0.00 H new ATOM 0 HA SER A 19 6.436 -0.927 -5.688 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.957 -1.242 -5.061 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.636 -1.286 -6.783 1.00 0.00 H new ATOM 0 HG SER A 19 3.977 -3.405 -5.899 1.00 0.00 H new ATOM 319 N ASP A 20 5.543 0.474 -8.456 1.00 0.00 N ATOM 320 CA ASP A 20 5.829 0.596 -9.875 1.00 0.00 C ATOM 321 C ASP A 20 7.316 0.904 -10.067 1.00 0.00 C ATOM 322 O ASP A 20 7.981 0.282 -10.894 1.00 0.00 O ATOM 323 CB ASP A 20 5.026 1.736 -10.503 1.00 0.00 C ATOM 324 CG ASP A 20 5.019 1.758 -12.033 1.00 0.00 C ATOM 325 OD1 ASP A 20 5.362 2.771 -12.660 1.00 0.00 O ATOM 326 OD2 ASP A 20 4.638 0.659 -12.591 1.00 0.00 O ATOM 0 H ASP A 20 4.995 1.240 -8.064 1.00 0.00 H new ATOM 0 HA ASP A 20 5.557 -0.344 -10.355 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.996 1.671 -10.151 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.427 2.684 -10.143 1.00 0.00 H new