USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 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=-0.00134 X(o=-0.0013,f=-0.0042) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0573 USER MOD Single : A 18 GLN : amide:sc= -0.49 K(o=-0.49,f=-8.4!) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -7.731 -0.398 -2.855 1.00 0.00 N ATOM 110 CA CYS A 7 -6.515 -0.528 -2.059 1.00 0.00 C ATOM 111 C CYS A 7 -6.844 -0.950 -0.629 1.00 0.00 C ATOM 112 O CYS A 7 -6.876 -0.120 0.281 1.00 0.00 O ATOM 113 CB CYS A 7 -5.743 0.792 -2.050 1.00 0.00 C ATOM 114 SG CYS A 7 -5.061 1.265 -3.673 1.00 0.00 S ATOM 0 HA CYS A 7 -5.894 -1.300 -2.512 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.404 1.585 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.926 0.718 -1.332 1.00 0.00 H new ATOM 119 N PRO A 8 -7.096 -2.252 -0.413 1.00 0.00 N ATOM 120 CA PRO A 8 -7.428 -2.783 0.913 1.00 0.00 C ATOM 121 C PRO A 8 -6.317 -2.562 1.930 1.00 0.00 C ATOM 122 O PRO A 8 -5.393 -1.779 1.705 1.00 0.00 O ATOM 123 CB PRO A 8 -7.632 -4.284 0.676 1.00 0.00 C ATOM 124 CG PRO A 8 -7.004 -4.573 -0.645 1.00 0.00 C ATOM 125 CD PRO A 8 -7.083 -3.303 -1.443 1.00 0.00 C ATOM 0 HA PRO A 8 -8.302 -2.282 1.328 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.167 -4.872 1.467 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.692 -4.539 0.670 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.968 -4.889 -0.521 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.526 -5.384 -1.153 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.231 -3.197 -2.114 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.981 -3.272 -2.060 1.00 0.00 H new ATOM 133 N ASP A 9 -6.419 -3.267 3.051 1.00 0.00 N ATOM 134 CA ASP A 9 -5.430 -3.162 4.117 1.00 0.00 C ATOM 135 C ASP A 9 -4.047 -3.571 3.617 1.00 0.00 C ATOM 136 O ASP A 9 -3.777 -4.754 3.405 1.00 0.00 O ATOM 137 CB ASP A 9 -5.834 -4.037 5.304 1.00 0.00 C ATOM 138 CG ASP A 9 -5.438 -3.426 6.633 1.00 0.00 C ATOM 139 OD1 ASP A 9 -4.249 -3.533 7.005 1.00 0.00 O ATOM 140 OD2 ASP A 9 -6.316 -2.842 7.304 1.00 0.00 O ATOM 0 H ASP A 9 -7.179 -3.919 3.245 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.388 -2.122 4.439 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.913 -4.194 5.286 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.368 -5.017 5.205 1.00 0.00 H new ATOM 145 N GLY A 10 -3.177 -2.586 3.430 1.00 0.00 N ATOM 146 CA GLY A 10 -1.834 -2.863 2.958 1.00 0.00 C ATOM 147 C GLY A 10 -1.344 -1.833 1.961 1.00 0.00 C ATOM 148 O GLY A 10 -0.139 -1.626 1.813 1.00 0.00 O ATOM 0 H GLY A 10 -3.378 -1.600 3.597 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.153 -2.893 3.808 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.811 -3.850 2.496 1.00 0.00 H new ATOM 152 N MET A 11 -2.278 -1.183 1.274 1.00 0.00 N ATOM 153 CA MET A 11 -1.930 -0.168 0.286 1.00 0.00 C ATOM 154 C MET A 11 -2.800 1.074 0.452 1.00 0.00 C ATOM 155 O MET A 11 -4.008 0.976 0.665 1.00 0.00 O ATOM 156 CB MET A 11 -2.084 -0.727 -1.130 1.00 0.00 C ATOM 157 CG MET A 11 -3.381 -1.491 -1.347 1.00 0.00 C ATOM 158 SD MET A 11 -3.112 -3.179 -1.927 1.00 0.00 S ATOM 159 CE MET A 11 -2.564 -2.874 -3.606 1.00 0.00 C ATOM 0 H MET A 11 -3.280 -1.341 1.383 1.00 0.00 H new ATOM 0 HA MET A 11 -0.889 0.115 0.445 1.00 0.00 H new ATOM 0 HB2 MET A 11 -2.033 0.095 -1.843 1.00 0.00 H new ATOM 0 HB3 MET A 11 -1.243 -1.387 -1.344 1.00 0.00 H new ATOM 0 HG2 MET A 11 -3.942 -1.518 -0.413 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.995 -0.956 -2.072 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.357 -3.824 -4.099 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.344 -2.344 -4.153 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.658 -2.269 -3.589 1.00 0.00 H new ATOM 169 N GLN A 12 -2.175 2.244 0.353 1.00 0.00 N ATOM 170 CA GLN A 12 -2.890 3.507 0.493 1.00 0.00 C ATOM 171 C GLN A 12 -2.700 4.379 -0.746 1.00 0.00 C ATOM 172 O GLN A 12 -1.589 4.508 -1.261 1.00 0.00 O ATOM 173 CB GLN A 12 -2.407 4.256 1.735 1.00 0.00 C ATOM 174 CG GLN A 12 -2.445 3.418 3.003 1.00 0.00 C ATOM 175 CD GLN A 12 -3.850 3.241 3.543 1.00 0.00 C ATOM 176 OE1 GLN A 12 -4.541 4.216 3.840 1.00 0.00 O ATOM 177 NE2 GLN A 12 -4.281 1.991 3.672 1.00 0.00 N ATOM 0 H GLN A 12 -1.175 2.343 0.176 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.952 3.285 0.601 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.387 4.601 1.567 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.024 5.143 1.877 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.012 2.439 2.800 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.824 3.890 3.764 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.674 1.213 3.413 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.219 1.809 4.030 1.00 0.00 H new ATOM 186 N MET A 13 -3.791 4.974 -1.218 1.00 0.00 N ATOM 187 CA MET A 13 -3.742 5.833 -2.395 1.00 0.00 C ATOM 188 C MET A 13 -3.285 7.240 -2.024 1.00 0.00 C ATOM 189 O MET A 13 -3.562 7.723 -0.927 1.00 0.00 O ATOM 190 CB MET A 13 -5.116 5.892 -3.066 1.00 0.00 C ATOM 191 CG MET A 13 -6.204 6.467 -2.174 1.00 0.00 C ATOM 192 SD MET A 13 -7.796 5.654 -2.407 1.00 0.00 S ATOM 193 CE MET A 13 -8.840 7.058 -2.787 1.00 0.00 C ATOM 0 H MET A 13 -4.718 4.877 -0.804 1.00 0.00 H new ATOM 0 HA MET A 13 -3.021 5.409 -3.094 1.00 0.00 H new ATOM 0 HB2 MET A 13 -5.044 6.495 -3.971 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.404 4.887 -3.375 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.901 6.372 -1.131 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.311 7.532 -2.379 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.861 6.717 -2.958 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.826 7.758 -1.952 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.469 7.555 -3.683 1.00 0.00 H new ATOM 203 N LEU A 14 -2.583 7.891 -2.946 1.00 0.00 N ATOM 204 CA LEU A 14 -2.087 9.242 -2.716 1.00 0.00 C ATOM 205 C LEU A 14 -2.910 10.265 -3.491 1.00 0.00 C ATOM 206 O LEU A 14 -3.769 9.904 -4.296 1.00 0.00 O ATOM 207 CB LEU A 14 -0.614 9.343 -3.120 1.00 0.00 C ATOM 208 CG LEU A 14 0.260 8.170 -2.673 1.00 0.00 C ATOM 209 CD1 LEU A 14 1.686 8.348 -3.173 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.239 8.038 -1.157 1.00 0.00 C ATOM 0 H LEU A 14 -2.345 7.504 -3.859 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.181 9.459 -1.652 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.555 9.428 -4.205 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.201 10.263 -2.706 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.144 7.254 -3.104 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.294 7.505 -2.846 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.687 8.395 -4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.100 9.272 -2.770 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.866 7.199 -0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.619 8.955 -0.707 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.784 7.866 -0.821 1.00 0.00 H new ATOM 222 N ARG A 15 -2.642 11.544 -3.244 1.00 0.00 N ATOM 223 CA ARG A 15 -3.358 12.618 -3.921 1.00 0.00 C ATOM 224 C ARG A 15 -3.159 12.540 -5.430 1.00 0.00 C ATOM 225 O ARG A 15 -4.050 12.891 -6.204 1.00 0.00 O ATOM 226 CB ARG A 15 -2.887 13.979 -3.403 1.00 0.00 C ATOM 227 CG ARG A 15 -3.006 14.129 -1.896 1.00 0.00 C ATOM 228 CD ARG A 15 -4.383 14.630 -1.492 1.00 0.00 C ATOM 229 NE ARG A 15 -5.441 13.704 -1.890 1.00 0.00 N ATOM 230 CZ ARG A 15 -5.650 12.524 -1.311 1.00 0.00 C ATOM 231 NH1 ARG A 15 -4.877 12.124 -0.307 1.00 0.00 N ATOM 232 NH2 ARG A 15 -6.631 11.741 -1.735 1.00 0.00 N ATOM 0 H ARG A 15 -1.935 11.861 -2.581 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.421 12.502 -3.707 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.847 14.129 -3.694 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.470 14.764 -3.885 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.812 13.169 -1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.246 14.823 -1.537 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.414 14.773 -0.412 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.563 15.604 -1.948 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.055 13.978 -2.657 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.120 12.722 0.023 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.041 11.219 0.134 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.227 12.042 -2.506 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -6.790 10.837 -1.291 1.00 0.00 H new ATOM 246 N SER A 16 -1.984 12.075 -5.845 1.00 0.00 N ATOM 247 CA SER A 16 -1.669 11.949 -7.262 1.00 0.00 C ATOM 248 C SER A 16 -2.622 10.975 -7.947 1.00 0.00 C ATOM 249 O SER A 16 -3.002 11.172 -9.102 1.00 0.00 O ATOM 250 CB SER A 16 -0.224 11.481 -7.446 1.00 0.00 C ATOM 251 OG SER A 16 0.571 11.824 -6.324 1.00 0.00 O ATOM 0 H SER A 16 -1.235 11.780 -5.219 1.00 0.00 H new ATOM 0 HA SER A 16 -1.787 12.930 -7.723 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.204 10.401 -7.593 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.196 11.933 -8.345 1.00 0.00 H new ATOM 0 HG SER A 16 1.489 11.512 -6.466 1.00 0.00 H new ATOM 257 N GLY A 17 -3.003 9.924 -7.229 1.00 0.00 N ATOM 258 CA GLY A 17 -3.909 8.935 -7.784 1.00 0.00 C ATOM 259 C GLY A 17 -3.376 7.522 -7.652 1.00 0.00 C ATOM 260 O GLY A 17 -4.145 6.571 -7.515 1.00 0.00 O ATOM 0 H GLY A 17 -2.701 9.739 -6.273 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.872 9.005 -7.279 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.084 9.157 -8.837 1.00 0.00 H new ATOM 264 N GLN A 18 -2.054 7.383 -7.695 1.00 0.00 N ATOM 265 CA GLN A 18 -1.419 6.076 -7.579 1.00 0.00 C ATOM 266 C GLN A 18 -1.590 5.510 -6.173 1.00 0.00 C ATOM 267 O GLN A 18 -2.001 6.217 -5.254 1.00 0.00 O ATOM 268 CB GLN A 18 0.068 6.177 -7.923 1.00 0.00 C ATOM 269 CG GLN A 18 0.337 6.375 -9.407 1.00 0.00 C ATOM 270 CD GLN A 18 0.084 7.802 -9.858 1.00 0.00 C ATOM 271 OE1 GLN A 18 -0.248 8.670 -9.052 1.00 0.00 O ATOM 272 NE2 GLN A 18 0.240 8.049 -11.152 1.00 0.00 N ATOM 0 H GLN A 18 -1.403 8.160 -7.809 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.904 5.401 -8.284 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.505 7.008 -7.369 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.572 5.270 -7.589 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.371 6.106 -9.625 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.296 5.698 -9.981 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.517 7.298 -11.785 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.083 8.990 -11.514 1.00 0.00 H new ATOM 281 N CYS A 19 -1.271 4.230 -6.015 1.00 0.00 N ATOM 282 CA CYS A 19 -1.389 3.567 -4.720 1.00 0.00 C ATOM 283 C CYS A 19 -0.084 2.877 -4.341 1.00 0.00 C ATOM 284 O CYS A 19 0.415 2.025 -5.076 1.00 0.00 O ATOM 285 CB CYS A 19 -2.530 2.548 -4.747 1.00 0.00 C ATOM 286 SG CYS A 19 -3.499 2.476 -3.207 1.00 0.00 S ATOM 0 H CYS A 19 -0.929 3.631 -6.766 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.608 4.327 -3.970 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.199 2.789 -5.573 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.116 1.560 -4.950 1.00 0.00 H new ATOM 291 N VAL A 20 0.466 3.250 -3.189 1.00 0.00 N ATOM 292 CA VAL A 20 1.714 2.667 -2.714 1.00 0.00 C ATOM 293 C VAL A 20 1.452 1.592 -1.663 1.00 0.00 C ATOM 294 O VAL A 20 0.683 1.801 -0.725 1.00 0.00 O ATOM 295 CB VAL A 20 2.645 3.741 -2.120 1.00 0.00 C ATOM 296 CG1 VAL A 20 1.992 4.417 -0.924 1.00 0.00 C ATOM 297 CG2 VAL A 20 3.986 3.135 -1.732 1.00 0.00 C ATOM 0 H VAL A 20 0.066 3.953 -2.568 1.00 0.00 H new ATOM 0 HA VAL A 20 2.203 2.214 -3.577 1.00 0.00 H new ATOM 0 HB VAL A 20 2.823 4.499 -2.883 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.666 5.172 -0.520 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.062 4.892 -1.237 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.779 3.673 -0.157 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.629 3.910 -1.315 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.831 2.353 -0.988 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.461 2.707 -2.615 1.00 0.00 H new ATOM 307 N ALA A 21 2.095 0.440 -1.828 1.00 0.00 N ATOM 308 CA ALA A 21 1.931 -0.667 -0.894 1.00 0.00 C ATOM 309 C ALA A 21 2.861 -0.515 0.304 1.00 0.00 C ATOM 310 O ALA A 21 4.079 -0.437 0.151 1.00 0.00 O ATOM 311 CB ALA A 21 2.184 -1.993 -1.597 1.00 0.00 C ATOM 0 H ALA A 21 2.734 0.250 -2.600 1.00 0.00 H new ATOM 0 HA ALA A 21 0.904 -0.653 -0.528 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.058 -2.811 -0.887 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.475 -2.111 -2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.200 -2.008 -1.991 1.00 0.00 H new