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 87:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 124 N TRP A 9 -8.900 3.109 -2.899 1.00 0.00 N ATOM 125 CA TRP A 9 -8.036 2.898 -4.048 1.00 0.00 C ATOM 126 C TRP A 9 -6.867 3.880 -3.948 1.00 0.00 C ATOM 127 O TRP A 9 -5.730 3.531 -4.260 1.00 0.00 O ATOM 128 CB TRP A 9 -8.820 3.031 -5.356 1.00 0.00 C ATOM 129 CG TRP A 9 -8.708 4.409 -6.010 1.00 0.00 C ATOM 130 CD1 TRP A 9 -9.505 5.473 -5.835 1.00 0.00 C ATOM 131 CD2 TRP A 9 -7.704 4.833 -6.957 1.00 0.00 C ATOM 132 NE1 TRP A 9 -9.090 6.546 -6.597 1.00 0.00 N ATOM 133 CE2 TRP A 9 -7.961 6.145 -7.300 1.00 0.00 C ATOM 134 CE3 TRP A 9 -6.616 4.132 -7.504 1.00 0.00 C ATOM 135 CZ2 TRP A 9 -7.174 6.868 -8.205 1.00 0.00 C ATOM 136 CZ3 TRP A 9 -5.839 4.868 -8.406 1.00 0.00 C ATOM 137 CH2 TRP A 9 -6.084 6.189 -8.762 1.00 0.00 C ATOM 0 HA TRP A 9 -7.638 1.883 -4.050 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -8.466 2.277 -6.059 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -9.871 2.817 -5.161 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.364 5.488 -5.180 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -9.531 7.465 -6.637 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -6.397 3.106 -7.248 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -7.396 7.894 -8.459 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.990 4.375 -8.857 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.436 6.690 -9.466 1.00 0.00 H new ATOM 148 N ILE A 10 -7.189 5.090 -3.513 1.00 0.00 N ATOM 149 CA ILE A 10 -6.180 6.125 -3.367 1.00 0.00 C ATOM 150 C ILE A 10 -4.984 5.562 -2.598 1.00 0.00 C ATOM 151 O ILE A 10 -3.835 5.864 -2.921 1.00 0.00 O ATOM 152 CB ILE A 10 -6.786 7.378 -2.732 1.00 0.00 C ATOM 153 CG1 ILE A 10 -5.753 8.503 -2.646 1.00 0.00 C ATOM 154 CG2 ILE A 10 -7.399 7.058 -1.367 1.00 0.00 C ATOM 155 CD1 ILE A 10 -5.922 9.492 -3.801 1.00 0.00 C ATOM 0 H ILE A 10 -8.134 5.376 -3.257 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.811 6.438 -4.344 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.593 7.730 -3.374 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.859 9.027 -1.696 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.748 8.081 -2.668 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.823 7.965 -0.937 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.185 6.312 -1.487 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.627 6.668 -0.704 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.175 10.282 -3.716 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.792 8.970 -4.749 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.919 9.930 -3.762 1.00 0.00 H new ATOM 167 N LEU A 11 -5.294 4.754 -1.595 1.00 0.00 N ATOM 168 CA LEU A 11 -4.258 4.145 -0.777 1.00 0.00 C ATOM 169 C LEU A 11 -3.466 3.147 -1.623 1.00 0.00 C ATOM 170 O LEU A 11 -2.248 3.260 -1.745 1.00 0.00 O ATOM 171 CB LEU A 11 -4.865 3.535 0.489 1.00 0.00 C ATOM 172 CG LEU A 11 -4.344 4.090 1.817 1.00 0.00 C ATOM 173 CD1 LEU A 11 -2.845 3.824 1.972 1.00 0.00 C ATOM 174 CD2 LEU A 11 -4.680 5.575 1.960 1.00 0.00 C ATOM 0 H LEU A 11 -6.247 4.507 -1.330 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.552 4.900 -0.432 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.945 3.679 0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.686 2.460 0.472 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.850 3.566 2.628 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.500 4.228 2.924 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.662 2.750 1.946 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.304 4.304 1.157 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.299 5.944 2.912 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.220 6.132 1.144 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.761 5.708 1.926 1.00 0.00 H new ATOM 186 N VAL A 12 -4.193 2.191 -2.185 1.00 0.00 N ATOM 187 CA VAL A 12 -3.572 1.172 -3.017 1.00 0.00 C ATOM 188 C VAL A 12 -2.904 1.840 -4.219 1.00 0.00 C ATOM 189 O VAL A 12 -2.087 1.223 -4.901 1.00 0.00 O ATOM 190 CB VAL A 12 -4.611 0.122 -3.416 1.00 0.00 C ATOM 191 CG1 VAL A 12 -3.953 -1.042 -4.161 1.00 0.00 C ATOM 192 CG2 VAL A 12 -5.386 -0.376 -2.195 1.00 0.00 C ATOM 0 H VAL A 12 -5.204 2.100 -2.081 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.793 0.647 -2.464 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.323 0.595 -4.093 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.712 -1.775 -4.434 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.468 -0.669 -5.063 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.210 -1.512 -3.517 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.118 -1.121 -2.507 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.693 -0.824 -1.482 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.900 0.462 -1.724 1.00 0.00 H new ATOM 202 N LEU A 13 -3.275 3.093 -4.444 1.00 0.00 N ATOM 203 CA LEU A 13 -2.720 3.850 -5.552 1.00 0.00 C ATOM 204 C LEU A 13 -1.266 4.210 -5.241 1.00 0.00 C ATOM 205 O LEU A 13 -0.368 3.920 -6.030 1.00 0.00 O ATOM 206 CB LEU A 13 -3.599 5.062 -5.867 1.00 0.00 C ATOM 207 CG LEU A 13 -2.892 6.418 -5.887 1.00 0.00 C ATOM 208 CD1 LEU A 13 -1.740 6.420 -6.894 1.00 0.00 C ATOM 209 CD2 LEU A 13 -3.885 7.551 -6.151 1.00 0.00 C ATOM 0 H LEU A 13 -3.953 3.602 -3.877 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.712 3.246 -6.459 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.066 4.904 -6.839 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.402 5.104 -5.131 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.460 6.592 -4.902 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.254 7.396 -6.889 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.016 5.652 -6.620 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.128 6.213 -7.891 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.356 8.504 -6.160 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.367 7.395 -7.116 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.641 7.563 -5.365 1.00 0.00 H new ATOM 221 N PHE A 14 -1.078 4.839 -4.089 1.00 0.00 N ATOM 222 CA PHE A 14 0.251 5.242 -3.665 1.00 0.00 C ATOM 223 C PHE A 14 1.201 4.043 -3.623 1.00 0.00 C ATOM 224 O PHE A 14 2.296 4.095 -4.179 1.00 0.00 O ATOM 225 CB PHE A 14 0.115 5.819 -2.254 1.00 0.00 C ATOM 226 CG PHE A 14 -0.823 7.023 -2.163 1.00 0.00 C ATOM 227 CD1 PHE A 14 -0.810 7.972 -3.137 1.00 0.00 C ATOM 228 CD2 PHE A 14 -1.672 7.146 -1.107 1.00 0.00 C ATOM 229 CE1 PHE A 14 -1.680 9.090 -3.052 1.00 0.00 C ATOM 230 CE2 PHE A 14 -2.543 8.265 -1.022 1.00 0.00 C ATOM 231 CZ PHE A 14 -2.529 9.213 -1.997 1.00 0.00 C ATOM 0 H PHE A 14 -1.825 5.079 -3.437 1.00 0.00 H new ATOM 0 HA PHE A 14 0.659 5.971 -4.365 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.248 5.038 -1.586 1.00 0.00 H new ATOM 0 HB3 PHE A 14 1.102 6.112 -1.896 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.137 7.875 -3.976 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.684 6.393 -0.333 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.668 9.843 -3.826 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.216 8.363 -0.183 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.192 10.063 -1.933 1.00 0.00 H new ATOM 241 N VAL A 15 0.746 2.991 -2.958 1.00 0.00 N ATOM 242 CA VAL A 15 1.541 1.781 -2.837 1.00 0.00 C ATOM 243 C VAL A 15 1.777 1.190 -4.228 1.00 0.00 C ATOM 244 O VAL A 15 2.731 0.440 -4.434 1.00 0.00 O ATOM 245 CB VAL A 15 0.860 0.801 -1.879 1.00 0.00 C ATOM 246 CG1 VAL A 15 0.613 1.451 -0.516 1.00 0.00 C ATOM 247 CG2 VAL A 15 -0.443 0.267 -2.476 1.00 0.00 C ATOM 0 H VAL A 15 -0.163 2.952 -2.497 1.00 0.00 H new ATOM 0 HA VAL A 15 2.518 2.007 -2.410 1.00 0.00 H new ATOM 0 HB VAL A 15 1.531 -0.045 -1.731 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.128 0.734 0.147 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.564 1.760 -0.083 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.030 2.323 -0.640 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.907 -0.427 -1.775 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.123 1.097 -2.668 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.230 -0.250 -3.411 1.00 0.00 H new ATOM 257 N ALA A 16 0.893 1.549 -5.147 1.00 0.00 N ATOM 258 CA ALA A 16 0.994 1.063 -6.513 1.00 0.00 C ATOM 259 C ALA A 16 2.048 1.878 -7.263 1.00 0.00 C ATOM 260 O ALA A 16 2.885 1.317 -7.970 1.00 0.00 O ATOM 261 CB ALA A 16 -0.381 1.131 -7.181 1.00 0.00 C ATOM 0 H ALA A 16 0.103 2.171 -4.973 1.00 0.00 H new ATOM 0 HA ALA A 16 1.313 0.021 -6.528 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.306 0.767 -8.206 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.086 0.512 -6.626 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.732 2.163 -7.188 1.00 0.00 H new ATOM 267 N MET A 17 1.975 3.189 -7.084 1.00 0.00 N ATOM 268 CA MET A 17 2.913 4.087 -7.735 1.00 0.00 C ATOM 269 C MET A 17 4.351 3.774 -7.319 1.00 0.00 C ATOM 270 O MET A 17 5.267 3.838 -8.137 1.00 0.00 O ATOM 271 CB MET A 17 2.577 5.533 -7.365 1.00 0.00 C ATOM 272 CG MET A 17 2.265 6.360 -8.614 1.00 0.00 C ATOM 273 SD MET A 17 2.063 8.079 -8.173 1.00 0.00 S ATOM 274 CE MET A 17 3.520 8.768 -8.938 1.00 0.00 C ATOM 0 H MET A 17 1.280 3.651 -6.497 1.00 0.00 H new ATOM 0 HA MET A 17 2.829 3.950 -8.813 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.721 5.550 -6.690 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.415 5.979 -6.829 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.071 6.255 -9.341 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.357 5.989 -9.089 1.00 0.00 H new ATOM 0 HE1 MET A 17 3.551 9.843 -8.759 1.00 0.00 H new ATOM 0 HE2 MET A 17 4.409 8.303 -8.512 1.00 0.00 H new ATOM 0 HE3 MET A 17 3.491 8.580 -10.011 1.00 0.00 H new ATOM 284 N TRP A 18 4.505 3.443 -6.045 1.00 0.00 N ATOM 285 CA TRP A 18 5.816 3.119 -5.509 1.00 0.00 C ATOM 286 C TRP A 18 6.232 1.756 -6.065 1.00 0.00 C ATOM 287 O TRP A 18 7.307 1.622 -6.647 1.00 0.00 O ATOM 288 CB TRP A 18 5.810 3.164 -3.980 1.00 0.00 C ATOM 289 CG TRP A 18 5.199 4.441 -3.397 1.00 0.00 C ATOM 290 CD1 TRP A 18 5.297 5.691 -3.867 1.00 0.00 C ATOM 291 CD2 TRP A 18 4.387 4.539 -2.207 1.00 0.00 C ATOM 292 NE1 TRP A 18 4.610 6.586 -3.072 1.00 0.00 N ATOM 293 CE2 TRP A 18 4.040 5.863 -2.030 1.00 0.00 C ATOM 294 CE3 TRP A 18 3.961 3.544 -1.311 1.00 0.00 C ATOM 295 CZ2 TRP A 18 3.250 6.313 -0.965 1.00 0.00 C ATOM 296 CZ3 TRP A 18 3.173 4.009 -0.252 1.00 0.00 C ATOM 297 CH2 TRP A 18 2.814 5.338 -0.060 1.00 0.00 C ATOM 0 H TRP A 18 3.743 3.392 -5.369 1.00 0.00 H new ATOM 0 HA TRP A 18 6.552 3.860 -5.819 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.256 2.304 -3.604 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.834 3.066 -3.620 1.00 0.00 H new ATOM 0 HD1 TRP A 18 5.845 5.965 -4.757 1.00 0.00 H new ATOM 0 HE1 TRP A 18 4.534 7.592 -3.221 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.221 2.503 -1.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 2.991 7.355 -0.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.819 3.284 0.466 1.00 0.00 H new ATOM 0 HH2 TRP A 18 2.201 5.617 0.784 1.00 0.00 H new ATOM 308 N SER A 19 5.358 0.781 -5.867 1.00 0.00 N ATOM 309 CA SER A 19 5.621 -0.567 -6.342 1.00 0.00 C ATOM 310 C SER A 19 5.919 -0.545 -7.843 1.00 0.00 C ATOM 311 O SER A 19 6.550 -1.460 -8.368 1.00 0.00 O ATOM 312 CB SER A 19 4.439 -1.494 -6.050 1.00 0.00 C ATOM 313 OG SER A 19 4.289 -1.743 -4.655 1.00 0.00 O ATOM 0 H SER A 19 4.467 0.897 -5.384 1.00 0.00 H new ATOM 0 HA SER A 19 6.491 -0.953 -5.811 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.524 -1.048 -6.439 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.581 -2.439 -6.574 1.00 0.00 H new ATOM 0 HG SER A 19 3.734 -1.041 -4.255 1.00 0.00 H new ATOM 319 N ASP A 20 5.450 0.512 -8.491 1.00 0.00 N ATOM 320 CA ASP A 20 5.659 0.666 -9.920 1.00 0.00 C ATOM 321 C ASP A 20 7.113 1.066 -10.179 1.00 0.00 C ATOM 322 O ASP A 20 7.764 0.514 -11.064 1.00 0.00 O ATOM 323 CB ASP A 20 4.758 1.762 -10.494 1.00 0.00 C ATOM 324 CG ASP A 20 3.542 1.257 -11.273 1.00 0.00 C ATOM 325 OD1 ASP A 20 2.459 1.055 -10.704 1.00 0.00 O ATOM 326 OD2 ASP A 20 3.743 1.066 -12.533 1.00 0.00 O ATOM 0 H ASP A 20 4.926 1.269 -8.052 1.00 0.00 H new ATOM 0 HA ASP A 20 5.422 -0.284 -10.399 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.410 2.391 -9.675 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.355 2.395 -11.151 1.00 0.00 H new