USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 13 MET CE :methyl -150:sc= -0.468 (180deg=-1.6!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.453 K(o=-0.45,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -7.779 -1.417 -5.571 1.00 0.00 N ATOM 110 CA CYS A 7 -6.454 -1.707 -6.101 1.00 0.00 C ATOM 111 C CYS A 7 -6.098 -3.181 -5.909 1.00 0.00 C ATOM 112 O CYS A 7 -6.725 -3.880 -5.114 1.00 0.00 O ATOM 113 CB CYS A 7 -5.406 -0.819 -5.423 1.00 0.00 C ATOM 114 SG CYS A 7 -4.680 0.441 -6.521 1.00 0.00 S ATOM 0 HA CYS A 7 -6.462 -1.494 -7.170 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.865 -0.321 -4.569 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.607 -1.450 -5.033 1.00 0.00 H new ATOM 119 N PRO A 8 -5.083 -3.671 -6.641 1.00 0.00 N ATOM 120 CA PRO A 8 -4.645 -5.068 -6.553 1.00 0.00 C ATOM 121 C PRO A 8 -4.405 -5.515 -5.115 1.00 0.00 C ATOM 122 O PRO A 8 -4.582 -4.742 -4.173 1.00 0.00 O ATOM 123 CB PRO A 8 -3.336 -5.082 -7.341 1.00 0.00 C ATOM 124 CG PRO A 8 -3.462 -3.953 -8.305 1.00 0.00 C ATOM 125 CD PRO A 8 -4.285 -2.901 -7.614 1.00 0.00 C ATOM 0 HA PRO A 8 -5.399 -5.753 -6.940 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.477 -4.947 -6.684 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.196 -6.031 -7.859 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.481 -3.563 -8.578 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.943 -4.280 -9.227 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.656 -2.160 -7.120 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.920 -2.362 -8.317 1.00 0.00 H new ATOM 133 N ASP A 9 -3.998 -6.771 -4.956 1.00 0.00 N ATOM 134 CA ASP A 9 -3.731 -7.330 -3.637 1.00 0.00 C ATOM 135 C ASP A 9 -2.504 -6.680 -3.006 1.00 0.00 C ATOM 136 O ASP A 9 -1.376 -6.910 -3.442 1.00 0.00 O ATOM 137 CB ASP A 9 -3.529 -8.842 -3.733 1.00 0.00 C ATOM 138 CG ASP A 9 -4.125 -9.583 -2.553 1.00 0.00 C ATOM 139 OD1 ASP A 9 -3.830 -9.201 -1.401 1.00 0.00 O ATOM 140 OD2 ASP A 9 -4.889 -10.546 -2.779 1.00 0.00 O ATOM 0 H ASP A 9 -3.846 -7.421 -5.727 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.593 -7.125 -3.003 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.982 -9.208 -4.654 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.463 -9.060 -3.794 1.00 0.00 H new ATOM 145 N GLY A 10 -2.732 -5.867 -1.981 1.00 0.00 N ATOM 146 CA GLY A 10 -1.637 -5.196 -1.308 1.00 0.00 C ATOM 147 C GLY A 10 -1.308 -3.854 -1.931 1.00 0.00 C ATOM 148 O GLY A 10 -0.225 -3.310 -1.713 1.00 0.00 O ATOM 0 H GLY A 10 -3.657 -5.661 -1.604 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.893 -5.053 -0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.753 -5.833 -1.336 1.00 0.00 H new ATOM 152 N MET A 11 -2.244 -3.315 -2.708 1.00 0.00 N ATOM 153 CA MET A 11 -2.044 -2.028 -3.362 1.00 0.00 C ATOM 154 C MET A 11 -3.015 -0.985 -2.818 1.00 0.00 C ATOM 155 O MET A 11 -4.231 -1.175 -2.858 1.00 0.00 O ATOM 156 CB MET A 11 -2.220 -2.168 -4.874 1.00 0.00 C ATOM 157 CG MET A 11 -1.044 -2.839 -5.566 1.00 0.00 C ATOM 158 SD MET A 11 0.414 -1.780 -5.640 1.00 0.00 S ATOM 159 CE MET A 11 1.168 -2.351 -7.161 1.00 0.00 C ATOM 0 H MET A 11 -3.147 -3.750 -2.899 1.00 0.00 H new ATOM 0 HA MET A 11 -1.027 -1.695 -3.152 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.124 -2.743 -5.074 1.00 0.00 H new ATOM 0 HB3 MET A 11 -2.369 -1.179 -5.307 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.794 -3.759 -5.038 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.335 -3.121 -6.578 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.084 -1.790 -7.346 1.00 0.00 H new ATOM 0 HE2 MET A 11 1.403 -3.412 -7.075 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.476 -2.199 -7.989 1.00 0.00 H new ATOM 169 N GLN A 12 -2.470 0.115 -2.307 1.00 0.00 N ATOM 170 CA GLN A 12 -3.288 1.187 -1.754 1.00 0.00 C ATOM 171 C GLN A 12 -2.982 2.516 -2.438 1.00 0.00 C ATOM 172 O GLN A 12 -1.820 2.869 -2.641 1.00 0.00 O ATOM 173 CB GLN A 12 -3.053 1.308 -0.246 1.00 0.00 C ATOM 174 CG GLN A 12 -4.119 0.620 0.592 1.00 0.00 C ATOM 175 CD GLN A 12 -5.303 1.522 0.885 1.00 0.00 C ATOM 176 OE1 GLN A 12 -5.900 2.098 -0.024 1.00 0.00 O ATOM 177 NE2 GLN A 12 -5.648 1.647 2.161 1.00 0.00 N ATOM 0 H GLN A 12 -1.465 0.286 -2.265 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.335 0.942 -1.934 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.080 0.882 -0.003 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.015 2.363 0.024 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.467 -0.272 0.070 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.679 0.288 1.532 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.124 1.151 2.882 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.437 2.239 2.420 1.00 0.00 H new ATOM 186 N MET A 13 -4.034 3.248 -2.791 1.00 0.00 N ATOM 187 CA MET A 13 -3.880 4.539 -3.453 1.00 0.00 C ATOM 188 C MET A 13 -3.429 5.607 -2.461 1.00 0.00 C ATOM 189 O MET A 13 -3.798 5.576 -1.288 1.00 0.00 O ATOM 190 CB MET A 13 -5.196 4.959 -4.110 1.00 0.00 C ATOM 191 CG MET A 13 -6.398 4.855 -3.184 1.00 0.00 C ATOM 192 SD MET A 13 -7.406 3.397 -3.514 1.00 0.00 S ATOM 193 CE MET A 13 -7.809 3.647 -5.241 1.00 0.00 C ATOM 0 H MET A 13 -5.002 2.969 -2.630 1.00 0.00 H new ATOM 0 HA MET A 13 -3.115 4.437 -4.223 1.00 0.00 H new ATOM 0 HB2 MET A 13 -5.106 5.987 -4.461 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.369 4.337 -4.988 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.054 4.827 -2.150 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.013 5.749 -3.291 1.00 0.00 H new ATOM 0 HE1 MET A 13 -8.780 3.202 -5.456 1.00 0.00 H new ATOM 0 HE2 MET A 13 -7.844 4.715 -5.456 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.048 3.177 -5.864 1.00 0.00 H new ATOM 203 N LEU A 14 -2.627 6.552 -2.943 1.00 0.00 N ATOM 204 CA LEU A 14 -2.125 7.631 -2.100 1.00 0.00 C ATOM 205 C LEU A 14 -2.797 8.954 -2.450 1.00 0.00 C ATOM 206 O LEU A 14 -3.592 9.029 -3.386 1.00 0.00 O ATOM 207 CB LEU A 14 -0.609 7.759 -2.251 1.00 0.00 C ATOM 208 CG LEU A 14 0.159 6.435 -2.239 1.00 0.00 C ATOM 209 CD1 LEU A 14 1.594 6.645 -2.699 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.127 5.815 -0.851 1.00 0.00 C ATOM 0 H LEU A 14 -2.311 6.592 -3.912 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.361 7.389 -1.064 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.395 8.277 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.231 8.388 -1.445 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.326 5.749 -2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.124 5.693 -2.684 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.596 7.045 -3.713 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.091 7.348 -2.030 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.678 4.874 -0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.587 6.498 -0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.907 5.628 -0.560 1.00 0.00 H new ATOM 222 N ARG A 15 -2.472 9.995 -1.691 1.00 0.00 N ATOM 223 CA ARG A 15 -3.043 11.318 -1.920 1.00 0.00 C ATOM 224 C ARG A 15 -2.707 11.821 -3.320 1.00 0.00 C ATOM 225 O ARG A 15 -3.481 12.565 -3.924 1.00 0.00 O ATOM 226 CB ARG A 15 -2.528 12.306 -0.870 1.00 0.00 C ATOM 227 CG ARG A 15 -1.013 12.309 -0.731 1.00 0.00 C ATOM 228 CD ARG A 15 -0.575 11.781 0.626 1.00 0.00 C ATOM 229 NE ARG A 15 0.580 12.506 1.148 1.00 0.00 N ATOM 230 CZ ARG A 15 1.816 12.376 0.672 1.00 0.00 C ATOM 231 NH1 ARG A 15 2.060 11.550 -0.337 1.00 0.00 N ATOM 232 NH2 ARG A 15 2.808 13.074 1.205 1.00 0.00 N ATOM 0 H ARG A 15 -1.816 9.948 -0.911 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.127 11.240 -1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.863 13.310 -1.132 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.973 12.063 0.095 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.573 11.698 -1.519 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.636 13.323 -0.867 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.403 11.862 1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.331 10.722 0.541 1.00 0.00 H new ATOM 0 HE ARG A 15 0.431 13.151 1.924 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.299 11.012 -0.751 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.009 11.453 -0.699 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.624 13.711 1.980 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.755 12.974 0.840 1.00 0.00 H new ATOM 246 N SER A 16 -1.550 11.413 -3.829 1.00 0.00 N ATOM 247 CA SER A 16 -1.113 11.822 -5.158 1.00 0.00 C ATOM 248 C SER A 16 -2.010 11.224 -6.236 1.00 0.00 C ATOM 249 O SER A 16 -2.275 11.856 -7.258 1.00 0.00 O ATOM 250 CB SER A 16 0.340 11.400 -5.393 1.00 0.00 C ATOM 251 OG SER A 16 1.238 12.431 -5.023 1.00 0.00 O ATOM 0 H SER A 16 -0.898 10.799 -3.341 1.00 0.00 H new ATOM 0 HA SER A 16 -1.183 12.908 -5.217 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.558 10.500 -4.818 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.483 11.149 -6.444 1.00 0.00 H new ATOM 0 HG SER A 16 2.159 12.135 -5.181 1.00 0.00 H new ATOM 257 N GLY A 17 -2.474 10.000 -6.001 1.00 0.00 N ATOM 258 CA GLY A 17 -3.337 9.338 -6.960 1.00 0.00 C ATOM 259 C GLY A 17 -2.831 7.961 -7.343 1.00 0.00 C ATOM 260 O GLY A 17 -3.618 7.073 -7.675 1.00 0.00 O ATOM 0 H GLY A 17 -2.267 9.456 -5.163 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.339 9.250 -6.541 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.419 9.954 -7.856 1.00 0.00 H new ATOM 264 N GLN A 18 -1.516 7.781 -7.297 1.00 0.00 N ATOM 265 CA GLN A 18 -0.906 6.502 -7.642 1.00 0.00 C ATOM 266 C GLN A 18 -1.216 5.449 -6.584 1.00 0.00 C ATOM 267 O GLN A 18 -1.725 5.766 -5.509 1.00 0.00 O ATOM 268 CB GLN A 18 0.609 6.660 -7.794 1.00 0.00 C ATOM 269 CG GLN A 18 1.176 5.939 -9.007 1.00 0.00 C ATOM 270 CD GLN A 18 1.759 4.583 -8.661 1.00 0.00 C ATOM 271 OE1 GLN A 18 2.364 4.406 -7.604 1.00 0.00 O ATOM 272 NE2 GLN A 18 1.577 3.615 -9.553 1.00 0.00 N ATOM 0 H GLN A 18 -0.851 8.505 -7.024 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.327 6.171 -8.592 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.850 7.721 -7.866 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.098 6.282 -6.896 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.389 5.813 -9.750 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.949 6.557 -9.463 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.069 3.806 -10.417 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.945 2.681 -9.374 1.00 0.00 H new ATOM 281 N CYS A 19 -0.907 4.194 -6.895 1.00 0.00 N ATOM 282 CA CYS A 19 -1.151 3.094 -5.971 1.00 0.00 C ATOM 283 C CYS A 19 0.149 2.383 -5.613 1.00 0.00 C ATOM 284 O CYS A 19 0.742 1.697 -6.444 1.00 0.00 O ATOM 285 CB CYS A 19 -2.139 2.097 -6.580 1.00 0.00 C ATOM 286 SG CYS A 19 -3.263 1.330 -5.371 1.00 0.00 S ATOM 0 H CYS A 19 -0.487 3.914 -7.781 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.579 3.509 -5.059 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.732 2.608 -7.338 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.579 1.312 -7.088 1.00 0.00 H new ATOM 291 N VAL A 20 0.587 2.551 -4.370 1.00 0.00 N ATOM 292 CA VAL A 20 1.818 1.926 -3.902 1.00 0.00 C ATOM 293 C VAL A 20 1.519 0.667 -3.093 1.00 0.00 C ATOM 294 O VAL A 20 0.431 0.516 -2.539 1.00 0.00 O ATOM 295 CB VAL A 20 2.651 2.896 -3.041 1.00 0.00 C ATOM 296 CG1 VAL A 20 1.887 3.301 -1.789 1.00 0.00 C ATOM 297 CG2 VAL A 20 3.993 2.275 -2.680 1.00 0.00 C ATOM 0 H VAL A 20 0.107 3.115 -3.668 1.00 0.00 H new ATOM 0 HA VAL A 20 2.395 1.657 -4.787 1.00 0.00 H new ATOM 0 HB VAL A 20 2.839 3.796 -3.626 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.495 3.986 -1.197 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.958 3.794 -2.074 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.661 2.414 -1.198 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.566 2.975 -2.072 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.829 1.356 -2.117 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.546 2.049 -3.592 1.00 0.00 H new ATOM 307 N ALA A 21 2.494 -0.234 -3.029 1.00 0.00 N ATOM 308 CA ALA A 21 2.336 -1.479 -2.288 1.00 0.00 C ATOM 309 C ALA A 21 2.410 -1.235 -0.784 1.00 0.00 C ATOM 310 O ALA A 21 3.183 -0.398 -0.319 1.00 0.00 O ATOM 311 CB ALA A 21 3.393 -2.485 -2.714 1.00 0.00 C ATOM 0 H ALA A 21 3.402 -0.125 -3.481 1.00 0.00 H new ATOM 0 HA ALA A 21 1.351 -1.886 -2.516 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.262 -3.410 -2.152 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.291 -2.690 -3.780 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.384 -2.077 -2.516 1.00 0.00 H new