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 -165:sc= 0 (180deg=-0.0948) USER MOD Single : A 12 GLN : amide:sc= -0.265 X(o=-0.26,f=-0.0048) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -8.806 -0.035 -2.334 1.00 0.00 N ATOM 110 CA CYS A 7 -7.592 0.126 -1.542 1.00 0.00 C ATOM 111 C CYS A 7 -7.839 -0.263 -0.085 1.00 0.00 C ATOM 112 O CYS A 7 -7.790 0.580 0.810 1.00 0.00 O ATOM 113 CB CYS A 7 -7.096 1.571 -1.621 1.00 0.00 C ATOM 114 SG CYS A 7 -6.264 1.987 -3.188 1.00 0.00 S ATOM 0 HA CYS A 7 -6.828 -0.535 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.943 2.243 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.407 1.753 -0.797 1.00 0.00 H new ATOM 119 N PRO A 8 -8.112 -1.555 0.170 1.00 0.00 N ATOM 120 CA PRO A 8 -8.369 -2.056 1.525 1.00 0.00 C ATOM 121 C PRO A 8 -7.242 -1.713 2.493 1.00 0.00 C ATOM 122 O PRO A 8 -6.353 -0.925 2.172 1.00 0.00 O ATOM 123 CB PRO A 8 -8.465 -3.573 1.335 1.00 0.00 C ATOM 124 CG PRO A 8 -8.844 -3.756 -0.094 1.00 0.00 C ATOM 125 CD PRO A 8 -8.194 -2.626 -0.840 1.00 0.00 C ATOM 0 HA PRO A 8 -9.264 -1.610 1.959 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.516 -4.060 1.558 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.210 -4.008 2.001 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.501 -4.720 -0.469 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.927 -3.734 -0.217 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.208 -2.904 -1.212 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.786 -2.321 -1.703 1.00 0.00 H new ATOM 133 N ASP A 9 -7.286 -2.310 3.679 1.00 0.00 N ATOM 134 CA ASP A 9 -6.270 -2.069 4.697 1.00 0.00 C ATOM 135 C ASP A 9 -4.882 -2.431 4.177 1.00 0.00 C ATOM 136 O ASP A 9 -4.547 -3.609 4.043 1.00 0.00 O ATOM 137 CB ASP A 9 -6.581 -2.873 5.959 1.00 0.00 C ATOM 138 CG ASP A 9 -7.427 -2.095 6.948 1.00 0.00 C ATOM 139 OD1 ASP A 9 -6.939 -1.069 7.467 1.00 0.00 O ATOM 140 OD2 ASP A 9 -8.576 -2.511 7.202 1.00 0.00 O ATOM 0 H ASP A 9 -8.016 -2.965 3.959 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.281 -1.007 4.941 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.101 -3.790 5.683 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.647 -3.168 6.438 1.00 0.00 H new ATOM 145 N GLY A 10 -4.081 -1.413 3.883 1.00 0.00 N ATOM 146 CA GLY A 10 -2.739 -1.645 3.380 1.00 0.00 C ATOM 147 C GLY A 10 -2.339 -0.644 2.314 1.00 0.00 C ATOM 148 O GLY A 10 -1.159 -0.341 2.151 1.00 0.00 O ATOM 0 H GLY A 10 -4.337 -0.431 3.984 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.030 -1.594 4.207 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.677 -2.653 2.969 1.00 0.00 H new ATOM 152 N MET A 11 -3.328 -0.130 1.588 1.00 0.00 N ATOM 153 CA MET A 11 -3.073 0.842 0.533 1.00 0.00 C ATOM 154 C MET A 11 -3.513 2.238 0.963 1.00 0.00 C ATOM 155 O MET A 11 -4.706 2.506 1.114 1.00 0.00 O ATOM 156 CB MET A 11 -3.804 0.438 -0.749 1.00 0.00 C ATOM 157 CG MET A 11 -3.392 -0.924 -1.281 1.00 0.00 C ATOM 158 SD MET A 11 -3.646 -1.082 -3.059 1.00 0.00 S ATOM 159 CE MET A 11 -4.548 -2.626 -3.138 1.00 0.00 C ATOM 0 H MET A 11 -4.311 -0.371 1.712 1.00 0.00 H new ATOM 0 HA MET A 11 -2.000 0.860 0.341 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.877 0.435 -0.560 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.618 1.190 -1.516 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.340 -1.096 -1.052 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.961 -1.698 -0.766 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.547 -2.996 -4.163 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.071 -3.359 -2.488 1.00 0.00 H new ATOM 0 HE3 MET A 11 -5.575 -2.464 -2.811 1.00 0.00 H new ATOM 169 N GLN A 12 -2.543 3.124 1.160 1.00 0.00 N ATOM 170 CA GLN A 12 -2.830 4.493 1.574 1.00 0.00 C ATOM 171 C GLN A 12 -3.159 5.370 0.369 1.00 0.00 C ATOM 172 O GLN A 12 -2.400 5.420 -0.599 1.00 0.00 O ATOM 173 CB GLN A 12 -1.639 5.079 2.335 1.00 0.00 C ATOM 174 CG GLN A 12 -1.950 6.391 3.034 1.00 0.00 C ATOM 175 CD GLN A 12 -0.823 7.397 2.913 1.00 0.00 C ATOM 176 OE1 GLN A 12 0.033 7.498 3.791 1.00 0.00 O ATOM 177 NE2 GLN A 12 -0.817 8.152 1.819 1.00 0.00 N ATOM 0 H GLN A 12 -1.551 2.919 1.040 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.698 4.471 2.232 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.299 4.354 3.075 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.815 5.234 1.639 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.860 6.817 2.611 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.149 6.199 4.088 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.546 8.036 1.115 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.083 8.847 1.683 1.00 0.00 H new ATOM 186 N MET A 13 -4.293 6.058 0.437 1.00 0.00 N ATOM 187 CA MET A 13 -4.721 6.933 -0.648 1.00 0.00 C ATOM 188 C MET A 13 -3.935 8.240 -0.635 1.00 0.00 C ATOM 189 O MET A 13 -3.710 8.830 0.422 1.00 0.00 O ATOM 190 CB MET A 13 -6.219 7.225 -0.535 1.00 0.00 C ATOM 191 CG MET A 13 -7.094 6.186 -1.220 1.00 0.00 C ATOM 192 SD MET A 13 -8.652 5.912 -0.355 1.00 0.00 S ATOM 193 CE MET A 13 -9.688 7.158 -1.119 1.00 0.00 C ATOM 0 H MET A 13 -4.932 6.027 1.231 1.00 0.00 H new ATOM 0 HA MET A 13 -4.527 6.422 -1.591 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.492 7.280 0.519 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.424 8.204 -0.969 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.301 6.507 -2.241 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.549 5.244 -1.286 1.00 0.00 H new ATOM 0 HE1 MET A 13 -10.688 7.114 -0.688 1.00 0.00 H new ATOM 0 HE2 MET A 13 -9.260 8.145 -0.943 1.00 0.00 H new ATOM 0 HE3 MET A 13 -9.747 6.974 -2.192 1.00 0.00 H new ATOM 203 N LEU A 14 -3.520 8.687 -1.815 1.00 0.00 N ATOM 204 CA LEU A 14 -2.759 9.926 -1.940 1.00 0.00 C ATOM 205 C LEU A 14 -3.671 11.091 -2.305 1.00 0.00 C ATOM 206 O LEU A 14 -4.799 10.892 -2.756 1.00 0.00 O ATOM 207 CB LEU A 14 -1.663 9.770 -2.997 1.00 0.00 C ATOM 208 CG LEU A 14 -0.540 8.800 -2.627 1.00 0.00 C ATOM 209 CD1 LEU A 14 0.514 8.762 -3.724 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.086 9.191 -1.297 1.00 0.00 C ATOM 0 H LEU A 14 -3.697 8.210 -2.699 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.298 10.139 -0.976 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.121 9.433 -3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.227 10.749 -3.193 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.966 7.802 -2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.306 8.067 -3.444 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.056 8.434 -4.657 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.936 9.758 -3.857 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.883 8.490 -1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.498 10.197 -1.371 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.674 9.166 -0.516 1.00 0.00 H new ATOM 222 N ARG A 15 -3.175 12.308 -2.106 1.00 0.00 N ATOM 223 CA ARG A 15 -3.945 13.508 -2.417 1.00 0.00 C ATOM 224 C ARG A 15 -4.335 13.540 -3.890 1.00 0.00 C ATOM 225 O ARG A 15 -5.379 14.078 -4.255 1.00 0.00 O ATOM 226 CB ARG A 15 -3.140 14.760 -2.062 1.00 0.00 C ATOM 227 CG ARG A 15 -1.742 14.774 -2.660 1.00 0.00 C ATOM 228 CD ARG A 15 -0.709 15.261 -1.656 1.00 0.00 C ATOM 229 NE ARG A 15 -0.745 16.712 -1.492 1.00 0.00 N ATOM 230 CZ ARG A 15 -0.127 17.364 -0.509 1.00 0.00 C ATOM 231 NH1 ARG A 15 0.576 16.697 0.399 1.00 0.00 N ATOM 232 NH2 ARG A 15 -0.210 18.683 -0.433 1.00 0.00 N ATOM 0 H ARG A 15 -2.244 12.490 -1.731 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.857 13.489 -1.821 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.682 15.640 -2.406 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.063 14.837 -0.977 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.479 13.771 -2.996 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.728 15.418 -3.539 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.887 14.783 -0.693 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.285 14.958 -1.984 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.275 17.258 -2.171 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.644 15.681 0.345 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.048 17.201 1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.748 19.201 -1.128 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.264 19.181 0.320 1.00 0.00 H new ATOM 246 N SER A 16 -3.487 12.959 -4.734 1.00 0.00 N ATOM 247 CA SER A 16 -3.744 12.919 -6.169 1.00 0.00 C ATOM 248 C SER A 16 -4.792 11.864 -6.504 1.00 0.00 C ATOM 249 O SER A 16 -5.556 12.014 -7.459 1.00 0.00 O ATOM 250 CB SER A 16 -2.450 12.631 -6.932 1.00 0.00 C ATOM 251 OG SER A 16 -1.769 13.832 -7.252 1.00 0.00 O ATOM 0 H SER A 16 -2.617 12.510 -4.449 1.00 0.00 H new ATOM 0 HA SER A 16 -4.126 13.894 -6.472 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.804 11.992 -6.330 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.677 12.083 -7.847 1.00 0.00 H new ATOM 0 HG SER A 16 -0.944 13.621 -7.738 1.00 0.00 H new ATOM 257 N GLY A 17 -4.822 10.794 -5.716 1.00 0.00 N ATOM 258 CA GLY A 17 -5.780 9.729 -5.946 1.00 0.00 C ATOM 259 C GLY A 17 -5.136 8.355 -5.940 1.00 0.00 C ATOM 260 O GLY A 17 -5.786 7.361 -5.621 1.00 0.00 O ATOM 0 H GLY A 17 -4.199 10.646 -4.922 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.552 9.768 -5.178 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.275 9.890 -6.904 1.00 0.00 H new ATOM 264 N GLN A 18 -3.855 8.303 -6.293 1.00 0.00 N ATOM 265 CA GLN A 18 -3.124 7.043 -6.325 1.00 0.00 C ATOM 266 C GLN A 18 -3.112 6.383 -4.950 1.00 0.00 C ATOM 267 O GLN A 18 -3.538 6.978 -3.960 1.00 0.00 O ATOM 268 CB GLN A 18 -1.690 7.273 -6.807 1.00 0.00 C ATOM 269 CG GLN A 18 -1.171 6.174 -7.721 1.00 0.00 C ATOM 270 CD GLN A 18 -0.546 6.719 -8.992 1.00 0.00 C ATOM 271 OE1 GLN A 18 -1.236 7.258 -9.856 1.00 0.00 O ATOM 272 NE2 GLN A 18 0.770 6.577 -9.111 1.00 0.00 N ATOM 0 H GLN A 18 -3.303 9.118 -6.560 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.632 6.376 -7.022 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.641 8.226 -7.334 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.033 7.354 -5.941 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.433 5.578 -7.184 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.992 5.506 -7.982 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.303 6.123 -8.369 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.247 6.922 -9.944 1.00 0.00 H new ATOM 281 N CYS A 19 -2.619 5.149 -4.896 1.00 0.00 N ATOM 282 CA CYS A 19 -2.550 4.407 -3.643 1.00 0.00 C ATOM 283 C CYS A 19 -1.137 3.885 -3.398 1.00 0.00 C ATOM 284 O CYS A 19 -0.589 3.142 -4.212 1.00 0.00 O ATOM 285 CB CYS A 19 -3.543 3.242 -3.661 1.00 0.00 C ATOM 286 SG CYS A 19 -5.062 3.547 -2.701 1.00 0.00 S ATOM 0 H CYS A 19 -2.262 4.643 -5.706 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.813 5.085 -2.831 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.816 3.026 -4.694 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.050 2.352 -3.269 1.00 0.00 H new ATOM 291 N VAL A 20 -0.552 4.279 -2.271 1.00 0.00 N ATOM 292 CA VAL A 20 0.796 3.850 -1.920 1.00 0.00 C ATOM 293 C VAL A 20 0.764 2.703 -0.915 1.00 0.00 C ATOM 294 O VAL A 20 0.256 2.851 0.196 1.00 0.00 O ATOM 295 CB VAL A 20 1.618 5.011 -1.329 1.00 0.00 C ATOM 296 CG1 VAL A 20 3.074 4.603 -1.160 1.00 0.00 C ATOM 297 CG2 VAL A 20 1.502 6.248 -2.205 1.00 0.00 C ATOM 0 H VAL A 20 -0.991 4.894 -1.586 1.00 0.00 H new ATOM 0 HA VAL A 20 1.270 3.510 -2.841 1.00 0.00 H new ATOM 0 HB VAL A 20 1.216 5.252 -0.345 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.639 5.436 -0.741 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.136 3.748 -0.487 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.491 4.333 -2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.089 7.057 -1.771 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.876 6.023 -3.204 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.457 6.552 -2.269 1.00 0.00 H new ATOM 307 N ALA A 21 1.312 1.559 -1.314 1.00 0.00 N ATOM 308 CA ALA A 21 1.346 0.388 -0.448 1.00 0.00 C ATOM 309 C ALA A 21 2.168 0.658 0.807 1.00 0.00 C ATOM 310 O ALA A 21 3.206 1.317 0.752 1.00 0.00 O ATOM 311 CB ALA A 21 1.909 -0.808 -1.203 1.00 0.00 C ATOM 0 H ALA A 21 1.738 1.419 -2.230 1.00 0.00 H new ATOM 0 HA ALA A 21 0.325 0.163 -0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.929 -1.677 -0.545 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.280 -1.022 -2.067 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.921 -0.583 -1.538 1.00 0.00 H new