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 -8.881 3.161 -2.226 1.00 0.00 N ATOM 125 CA TRP A 9 -8.307 3.062 -3.558 1.00 0.00 C ATOM 126 C TRP A 9 -7.047 3.929 -3.595 1.00 0.00 C ATOM 127 O TRP A 9 -5.947 3.423 -3.810 1.00 0.00 O ATOM 128 CB TRP A 9 -9.331 3.450 -4.626 1.00 0.00 C ATOM 129 CG TRP A 9 -10.240 2.298 -5.063 1.00 0.00 C ATOM 130 CD1 TRP A 9 -11.550 2.147 -4.829 1.00 0.00 C ATOM 131 CD2 TRP A 9 -9.850 1.136 -5.824 1.00 0.00 C ATOM 132 NE1 TRP A 9 -12.031 0.978 -5.381 1.00 0.00 N ATOM 133 CE2 TRP A 9 -10.964 0.343 -6.006 1.00 0.00 C ATOM 134 CE3 TRP A 9 -8.596 0.766 -6.342 1.00 0.00 C ATOM 135 CZ2 TRP A 9 -10.938 -0.869 -6.706 1.00 0.00 C ATOM 136 CZ3 TRP A 9 -8.586 -0.448 -7.040 1.00 0.00 C ATOM 137 CH2 TRP A 9 -9.700 -1.257 -7.232 1.00 0.00 C ATOM 0 HA TRP A 9 -8.028 2.033 -3.783 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -9.949 4.263 -4.244 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -8.803 3.834 -5.499 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -12.154 2.852 -4.277 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -12.993 0.641 -5.338 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -7.711 1.370 -6.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -11.825 -1.472 -6.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -7.647 -0.779 -7.458 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -9.611 -2.181 -7.784 1.00 0.00 H new ATOM 148 N ILE A 10 -7.250 5.221 -3.383 1.00 0.00 N ATOM 149 CA ILE A 10 -6.144 6.163 -3.390 1.00 0.00 C ATOM 150 C ILE A 10 -4.937 5.532 -2.691 1.00 0.00 C ATOM 151 O ILE A 10 -3.793 5.844 -3.019 1.00 0.00 O ATOM 152 CB ILE A 10 -6.575 7.500 -2.782 1.00 0.00 C ATOM 153 CG1 ILE A 10 -7.200 8.408 -3.843 1.00 0.00 C ATOM 154 CG2 ILE A 10 -5.407 8.178 -2.064 1.00 0.00 C ATOM 155 CD1 ILE A 10 -6.121 9.132 -4.651 1.00 0.00 C ATOM 0 H ILE A 10 -8.164 5.637 -3.205 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.841 6.386 -4.413 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.342 7.303 -2.033 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.824 7.815 -4.512 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.852 9.138 -3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.741 9.126 -1.641 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.046 7.531 -1.264 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.600 8.361 -2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.593 9.770 -5.398 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.514 9.743 -3.982 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.486 8.399 -5.149 1.00 0.00 H new ATOM 167 N LEU A 11 -5.234 4.655 -1.743 1.00 0.00 N ATOM 168 CA LEU A 11 -4.187 3.977 -0.997 1.00 0.00 C ATOM 169 C LEU A 11 -3.421 3.042 -1.935 1.00 0.00 C ATOM 170 O LEU A 11 -2.231 3.236 -2.174 1.00 0.00 O ATOM 171 CB LEU A 11 -4.774 3.273 0.228 1.00 0.00 C ATOM 172 CG LEU A 11 -4.160 3.653 1.577 1.00 0.00 C ATOM 173 CD1 LEU A 11 -2.682 3.262 1.636 1.00 0.00 C ATOM 174 CD2 LEU A 11 -4.373 5.137 1.879 1.00 0.00 C ATOM 0 H LEU A 11 -6.184 4.398 -1.474 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.468 4.698 -0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.843 3.483 0.266 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.665 2.197 0.091 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.674 3.090 2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.270 3.543 2.605 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.585 2.185 1.499 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.137 3.779 0.846 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.927 5.380 2.843 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.903 5.738 1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.441 5.353 1.909 1.00 0.00 H new ATOM 186 N VAL A 12 -4.136 2.049 -2.442 1.00 0.00 N ATOM 187 CA VAL A 12 -3.539 1.084 -3.349 1.00 0.00 C ATOM 188 C VAL A 12 -2.712 1.824 -4.403 1.00 0.00 C ATOM 189 O VAL A 12 -1.684 1.322 -4.855 1.00 0.00 O ATOM 190 CB VAL A 12 -4.626 0.195 -3.959 1.00 0.00 C ATOM 191 CG1 VAL A 12 -5.100 0.752 -5.302 1.00 0.00 C ATOM 192 CG2 VAL A 12 -4.137 -1.247 -4.104 1.00 0.00 C ATOM 0 H VAL A 12 -5.124 1.892 -2.242 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.862 0.422 -2.809 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.478 0.192 -3.279 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.872 0.102 -5.714 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.508 1.753 -5.157 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.259 0.799 -5.994 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.928 -1.857 -4.540 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.261 -1.271 -4.753 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.873 -1.642 -3.123 1.00 0.00 H new ATOM 202 N LEU A 13 -3.191 3.006 -4.762 1.00 0.00 N ATOM 203 CA LEU A 13 -2.509 3.819 -5.752 1.00 0.00 C ATOM 204 C LEU A 13 -1.101 4.151 -5.253 1.00 0.00 C ATOM 205 O LEU A 13 -0.112 3.698 -5.827 1.00 0.00 O ATOM 206 CB LEU A 13 -3.345 5.053 -6.099 1.00 0.00 C ATOM 207 CG LEU A 13 -4.494 4.830 -7.085 1.00 0.00 C ATOM 208 CD1 LEU A 13 -4.024 5.021 -8.528 1.00 0.00 C ATOM 209 CD2 LEU A 13 -5.142 3.461 -6.868 1.00 0.00 C ATOM 0 H LEU A 13 -4.044 3.419 -4.384 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.394 3.266 -6.685 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.759 5.458 -5.176 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.681 5.813 -6.511 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.259 5.583 -6.895 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.860 4.857 -9.208 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.646 6.035 -8.656 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.231 4.307 -8.750 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.956 3.326 -7.581 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.398 2.679 -7.015 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -5.535 3.401 -5.853 1.00 0.00 H new ATOM 221 N PHE A 14 -1.056 4.938 -4.188 1.00 0.00 N ATOM 222 CA PHE A 14 0.214 5.335 -3.605 1.00 0.00 C ATOM 223 C PHE A 14 1.209 4.173 -3.612 1.00 0.00 C ATOM 224 O PHE A 14 2.352 4.332 -4.035 1.00 0.00 O ATOM 225 CB PHE A 14 -0.066 5.741 -2.156 1.00 0.00 C ATOM 226 CG PHE A 14 -0.981 6.960 -2.018 1.00 0.00 C ATOM 227 CD1 PHE A 14 -0.870 7.997 -2.890 1.00 0.00 C ATOM 228 CD2 PHE A 14 -1.907 7.006 -1.022 1.00 0.00 C ATOM 229 CE1 PHE A 14 -1.718 9.128 -2.762 1.00 0.00 C ATOM 230 CE2 PHE A 14 -2.756 8.136 -0.893 1.00 0.00 C ATOM 231 CZ PHE A 14 -2.644 9.174 -1.766 1.00 0.00 C ATOM 0 H PHE A 14 -1.878 5.311 -3.714 1.00 0.00 H new ATOM 0 HA PHE A 14 0.647 6.153 -4.181 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.519 4.898 -1.634 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.881 5.952 -1.659 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.136 7.960 -3.681 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.996 6.182 -0.329 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.628 9.952 -3.455 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.491 8.172 -0.102 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.290 10.034 -1.668 1.00 0.00 H new ATOM 241 N VAL A 15 0.736 3.028 -3.139 1.00 0.00 N ATOM 242 CA VAL A 15 1.569 1.839 -3.086 1.00 0.00 C ATOM 243 C VAL A 15 1.804 1.323 -4.507 1.00 0.00 C ATOM 244 O VAL A 15 2.897 0.858 -4.829 1.00 0.00 O ATOM 245 CB VAL A 15 0.932 0.794 -2.168 1.00 0.00 C ATOM 246 CG1 VAL A 15 0.826 1.315 -0.734 1.00 0.00 C ATOM 247 CG2 VAL A 15 -0.438 0.362 -2.696 1.00 0.00 C ATOM 0 H VAL A 15 -0.213 2.899 -2.789 1.00 0.00 H new ATOM 0 HA VAL A 15 2.544 2.074 -2.660 1.00 0.00 H new ATOM 0 HB VAL A 15 1.580 -0.082 -2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.370 0.553 -0.103 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.822 1.550 -0.358 1.00 0.00 H new ATOM 0 HG13 VAL A 15 0.211 2.215 -0.718 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.869 -0.381 -2.025 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.097 1.228 -2.749 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.325 -0.069 -3.691 1.00 0.00 H new ATOM 257 N ALA A 16 0.762 1.422 -5.318 1.00 0.00 N ATOM 258 CA ALA A 16 0.841 0.970 -6.698 1.00 0.00 C ATOM 259 C ALA A 16 1.884 1.805 -7.444 1.00 0.00 C ATOM 260 O ALA A 16 2.573 1.299 -8.328 1.00 0.00 O ATOM 261 CB ALA A 16 -0.543 1.055 -7.343 1.00 0.00 C ATOM 0 H ALA A 16 -0.142 1.808 -5.047 1.00 0.00 H new ATOM 0 HA ALA A 16 1.158 -0.072 -6.743 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.484 0.716 -8.377 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.240 0.422 -6.793 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.893 2.087 -7.319 1.00 0.00 H new ATOM 267 N MET A 17 1.967 3.071 -7.059 1.00 0.00 N ATOM 268 CA MET A 17 2.914 3.980 -7.681 1.00 0.00 C ATOM 269 C MET A 17 4.339 3.704 -7.197 1.00 0.00 C ATOM 270 O MET A 17 5.283 3.726 -7.986 1.00 0.00 O ATOM 271 CB MET A 17 2.532 5.424 -7.345 1.00 0.00 C ATOM 272 CG MET A 17 1.780 6.076 -8.508 1.00 0.00 C ATOM 273 SD MET A 17 2.918 6.991 -9.534 1.00 0.00 S ATOM 274 CE MET A 17 1.878 8.364 -10.002 1.00 0.00 C ATOM 0 H MET A 17 1.394 3.488 -6.325 1.00 0.00 H new ATOM 0 HA MET A 17 2.881 3.827 -8.760 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.910 5.441 -6.450 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.430 5.999 -7.120 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.277 5.312 -9.101 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.007 6.742 -8.124 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.437 9.039 -10.650 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.002 7.992 -10.534 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.559 8.900 -9.108 1.00 0.00 H new ATOM 284 N TRP A 18 4.451 3.450 -5.902 1.00 0.00 N ATOM 285 CA TRP A 18 5.744 3.170 -5.302 1.00 0.00 C ATOM 286 C TRP A 18 6.183 1.776 -5.755 1.00 0.00 C ATOM 287 O TRP A 18 7.357 1.555 -6.047 1.00 0.00 O ATOM 288 CB TRP A 18 5.686 3.312 -3.779 1.00 0.00 C ATOM 289 CG TRP A 18 6.542 2.293 -3.026 1.00 0.00 C ATOM 290 CD1 TRP A 18 7.785 1.884 -3.314 1.00 0.00 C ATOM 291 CD2 TRP A 18 6.163 1.563 -1.839 1.00 0.00 C ATOM 292 NE1 TRP A 18 8.235 0.950 -2.404 1.00 0.00 N ATOM 293 CE2 TRP A 18 7.217 0.748 -1.479 1.00 0.00 C ATOM 294 CE3 TRP A 18 4.972 1.590 -1.095 1.00 0.00 C ATOM 295 CZ2 TRP A 18 7.184 -0.100 -0.365 1.00 0.00 C ATOM 296 CZ3 TRP A 18 4.954 0.738 0.015 1.00 0.00 C ATOM 297 CH2 TRP A 18 6.006 -0.089 0.392 1.00 0.00 C ATOM 0 H TRP A 18 3.666 3.432 -5.251 1.00 0.00 H new ATOM 0 HA TRP A 18 6.487 3.895 -5.633 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.010 4.316 -3.505 1.00 0.00 H new ATOM 0 HB3 TRP A 18 4.650 3.212 -3.454 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.363 2.241 -4.154 1.00 0.00 H new ATOM 0 HE1 TRP A 18 9.146 0.492 -2.409 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.135 2.219 -1.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.022 -0.729 -0.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.060 0.722 0.621 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.915 -0.720 1.264 1.00 0.00 H new ATOM 308 N SER A 19 5.217 0.871 -5.799 1.00 0.00 N ATOM 309 CA SER A 19 5.488 -0.496 -6.212 1.00 0.00 C ATOM 310 C SER A 19 5.852 -0.531 -7.698 1.00 0.00 C ATOM 311 O SER A 19 6.507 -1.465 -8.158 1.00 0.00 O ATOM 312 CB SER A 19 4.287 -1.403 -5.938 1.00 0.00 C ATOM 313 OG SER A 19 4.640 -2.783 -5.978 1.00 0.00 O ATOM 0 H SER A 19 4.244 1.057 -5.555 1.00 0.00 H new ATOM 0 HA SER A 19 6.330 -0.869 -5.629 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.868 -1.164 -4.961 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.509 -1.206 -6.675 1.00 0.00 H new ATOM 0 HG SER A 19 3.847 -3.329 -5.797 1.00 0.00 H new ATOM 319 N ASP A 20 5.412 0.498 -8.407 1.00 0.00 N ATOM 320 CA ASP A 20 5.683 0.597 -9.830 1.00 0.00 C ATOM 321 C ASP A 20 7.087 1.168 -10.040 1.00 0.00 C ATOM 322 O ASP A 20 7.824 0.708 -10.911 1.00 0.00 O ATOM 323 CB ASP A 20 4.685 1.531 -10.518 1.00 0.00 C ATOM 324 CG ASP A 20 5.148 2.096 -11.862 1.00 0.00 C ATOM 325 OD1 ASP A 20 6.100 2.889 -11.928 1.00 0.00 O ATOM 326 OD2 ASP A 20 4.481 1.685 -12.886 1.00 0.00 O ATOM 0 H ASP A 20 4.869 1.271 -8.022 1.00 0.00 H new ATOM 0 HA ASP A 20 5.597 -0.401 -10.259 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.751 0.991 -10.671 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.467 2.362 -9.847 1.00 0.00 H new