USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 108 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 9 CYS SG : rot 180:sc= 0.00301 USER MOD Single : A 16 THR OG1 : rot 73:sc= 1.14 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.92,f=0) USER MOD Single : A 21 CYS SG : rot 25:sc= 0.011 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 5.767 4.609 6.274 1.00 25.00 N ATOM 130 CA CYS A 9 6.939 3.753 6.163 1.00 25.00 C ATOM 131 C CYS A 9 6.946 2.614 7.174 1.00 25.00 C ATOM 132 O CYS A 9 6.176 2.606 8.134 1.00 25.00 O ATOM 133 CB CYS A 9 8.186 4.615 6.376 1.00 25.00 C ATOM 134 SG CYS A 9 9.641 4.049 5.439 1.00 25.00 S ATOM 0 HA CYS A 9 6.923 3.299 5.172 1.00 25.00 H new ATOM 0 HB2 CYS A 9 7.959 5.642 6.091 1.00 25.00 H new ATOM 0 HB3 CYS A 9 8.431 4.626 7.438 1.00 25.00 H new ATOM 0 HG CYS A 9 10.646 4.838 5.679 1.00 25.00 H new ATOM 139 N GLY A 10 7.851 1.667 6.974 1.00 25.00 N ATOM 140 CA GLY A 10 8.005 0.570 7.911 1.00 25.00 C ATOM 141 C GLY A 10 6.768 -0.297 7.983 1.00 25.00 C ATOM 142 O GLY A 10 6.081 -0.513 6.984 1.00 25.00 O ATOM 0 H GLY A 10 8.485 1.638 6.176 1.00 25.00 H new ATOM 0 HA2 GLY A 10 8.858 -0.041 7.616 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.226 0.968 8.901 1.00 25.00 H new ATOM 146 N GLY A 11 6.464 -0.773 9.181 1.00 25.00 N ATOM 147 CA GLY A 11 5.293 -1.607 9.380 1.00 25.00 C ATOM 148 C GLY A 11 3.990 -0.868 9.144 1.00 25.00 C ATOM 149 O GLY A 11 2.999 -1.487 8.817 1.00 25.00 O ATOM 0 H GLY A 11 7.010 -0.596 10.024 1.00 25.00 H new ATOM 0 HA2 GLY A 11 5.345 -2.463 8.707 1.00 25.00 H new ATOM 0 HA3 GLY A 11 5.302 -2.000 10.397 1.00 25.00 H new ATOM 153 N GLU A 12 3.995 0.453 9.272 1.00 25.00 N ATOM 154 CA GLU A 12 2.774 1.240 9.073 1.00 25.00 C ATOM 155 C GLU A 12 2.313 1.146 7.622 1.00 25.00 C ATOM 156 O GLU A 12 1.122 1.104 7.339 1.00 25.00 O ATOM 157 CB GLU A 12 3.018 2.711 9.423 1.00 25.00 C ATOM 158 CG GLU A 12 3.498 2.947 10.855 1.00 25.00 C ATOM 159 CD GLU A 12 3.796 4.397 11.137 1.00 25.00 C ATOM 160 OE1 GLU A 12 4.299 4.784 12.150 1.00 25.00 O ATOM 161 OE2 GLU A 12 3.491 5.193 10.170 1.00 25.00 O ATOM 0 H GLU A 12 4.821 1.002 9.510 1.00 25.00 H new ATOM 0 HA GLU A 12 2.003 0.835 9.729 1.00 25.00 H new ATOM 0 HB2 GLU A 12 3.757 3.118 8.733 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.094 3.268 9.266 1.00 25.00 H new ATOM 0 HG2 GLU A 12 2.737 2.595 11.552 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.395 2.354 11.036 1.00 25.00 H new ATOM 168 N LEU A 13 3.266 1.089 6.703 1.00 25.00 N ATOM 169 CA LEU A 13 2.944 0.973 5.285 1.00 25.00 C ATOM 170 C LEU A 13 2.290 -0.379 5.017 1.00 25.00 C ATOM 171 O LEU A 13 1.300 -0.478 4.304 1.00 25.00 O ATOM 172 CB LEU A 13 4.222 1.119 4.447 1.00 25.00 C ATOM 173 CG LEU A 13 4.067 0.995 2.920 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.036 1.965 2.373 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.424 1.252 2.257 1.00 25.00 C ATOM 0 H LEU A 13 4.264 1.121 6.910 1.00 25.00 H new ATOM 0 HA LEU A 13 2.249 1.765 5.006 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.663 2.091 4.666 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.934 0.364 4.779 1.00 25.00 H new ATOM 0 HG LEU A 13 3.718 -0.013 2.695 1.00 25.00 H new ATOM 0 HD11 LEU A 13 2.959 1.843 1.293 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.068 1.763 2.831 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.340 2.986 2.602 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.323 1.166 1.175 1.00 25.00 H new ATOM 0 HD22 LEU A 13 5.769 2.254 2.511 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.148 0.519 2.613 1.00 25.00 H new ATOM 187 N VAL A 14 2.850 -1.419 5.617 1.00 25.00 N ATOM 188 CA VAL A 14 2.346 -2.782 5.446 1.00 25.00 C ATOM 189 C VAL A 14 0.961 -2.919 6.081 1.00 25.00 C ATOM 190 O VAL A 14 0.074 -3.552 5.517 1.00 25.00 O ATOM 191 CB VAL A 14 3.335 -3.813 6.078 1.00 25.00 C ATOM 192 CG1 VAL A 14 2.800 -5.241 5.961 1.00 25.00 C ATOM 193 CG2 VAL A 14 4.706 -3.723 5.382 1.00 25.00 C ATOM 0 H VAL A 14 3.660 -1.348 6.232 1.00 25.00 H new ATOM 0 HA VAL A 14 2.264 -2.989 4.379 1.00 25.00 H new ATOM 0 HB VAL A 14 3.440 -3.569 7.135 1.00 25.00 H new ATOM 0 HG11 VAL A 14 3.511 -5.934 6.410 1.00 25.00 H new ATOM 0 HG12 VAL A 14 1.844 -5.315 6.480 1.00 25.00 H new ATOM 0 HG13 VAL A 14 2.662 -5.493 4.909 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.389 -4.445 5.829 1.00 25.00 H new ATOM 0 HG22 VAL A 14 4.590 -3.942 4.320 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.110 -2.718 5.503 1.00 25.00 H new ATOM 203 N ASP A 15 0.772 -2.299 7.234 1.00 25.00 N ATOM 204 CA ASP A 15 -0.513 -2.333 7.931 1.00 25.00 C ATOM 205 C ASP A 15 -1.586 -1.639 7.097 1.00 25.00 C ATOM 206 O ASP A 15 -2.680 -2.160 6.912 1.00 25.00 O ATOM 207 CB ASP A 15 -0.383 -1.634 9.284 1.00 25.00 C ATOM 208 CG ASP A 15 -1.605 -1.825 10.154 1.00 25.00 C ATOM 209 OD1 ASP A 15 -2.063 -2.978 10.290 1.00 25.00 O ATOM 210 OD2 ASP A 15 -2.071 -0.831 10.746 1.00 25.00 O ATOM 0 H ASP A 15 1.494 -1.762 7.714 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.803 -3.373 8.084 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.494 -2.018 9.805 1.00 25.00 H new ATOM 0 HB3 ASP A 15 -0.217 -0.569 9.125 1.00 25.00 H new ATOM 215 N THR A 16 -1.244 -0.495 6.523 1.00 25.00 N ATOM 216 CA THR A 16 -2.178 0.230 5.664 1.00 25.00 C ATOM 217 C THR A 16 -2.537 -0.603 4.438 1.00 25.00 C ATOM 218 O THR A 16 -3.692 -0.664 4.050 1.00 25.00 O ATOM 219 CB THR A 16 -1.586 1.572 5.197 1.00 25.00 C ATOM 220 OG1 THR A 16 -1.174 2.330 6.337 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.613 2.400 4.430 1.00 25.00 C ATOM 0 H THR A 16 -0.334 -0.048 6.633 1.00 25.00 H new ATOM 0 HA THR A 16 -3.074 0.424 6.254 1.00 25.00 H new ATOM 0 HB THR A 16 -0.743 1.352 4.542 1.00 25.00 H new ATOM 0 HG1 THR A 16 -0.358 1.939 6.712 1.00 25.00 H new ATOM 0 HG21 THR A 16 -2.161 3.341 4.116 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.945 1.846 3.552 1.00 25.00 H new ATOM 0 HG23 THR A 16 -3.468 2.606 5.074 1.00 25.00 H new ATOM 229 N LEU A 17 -1.565 -1.278 3.844 1.00 25.00 N ATOM 230 CA LEU A 17 -1.836 -2.123 2.680 1.00 25.00 C ATOM 231 C LEU A 17 -2.831 -3.236 3.043 1.00 25.00 C ATOM 232 O LEU A 17 -3.726 -3.559 2.259 1.00 25.00 O ATOM 233 CB LEU A 17 -0.529 -2.716 2.144 1.00 25.00 C ATOM 234 CG LEU A 17 0.337 -1.761 1.303 1.00 25.00 C ATOM 235 CD1 LEU A 17 1.798 -2.165 1.365 1.00 25.00 C ATOM 236 CD2 LEU A 17 -0.117 -1.748 -0.160 1.00 25.00 C ATOM 0 H LEU A 17 -0.589 -1.261 4.141 1.00 25.00 H new ATOM 0 HA LEU A 17 -2.284 -1.510 1.898 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.064 -3.067 2.989 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.769 -3.590 1.538 1.00 25.00 H new ATOM 0 HG LEU A 17 0.219 -0.762 1.722 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.392 -1.477 0.764 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.141 -2.132 2.399 1.00 25.00 H new ATOM 0 HD13 LEU A 17 1.912 -3.177 0.977 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.512 -1.065 -0.730 1.00 25.00 H new ATOM 0 HD22 LEU A 17 -0.033 -2.752 -0.576 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -1.154 -1.418 -0.216 1.00 25.00 H new ATOM 248 N GLN A 18 -2.721 -3.775 4.250 1.00 25.00 N ATOM 249 CA GLN A 18 -3.673 -4.785 4.716 1.00 25.00 C ATOM 250 C GLN A 18 -5.044 -4.185 5.018 1.00 25.00 C ATOM 251 O GLN A 18 -6.057 -4.816 4.763 1.00 25.00 O ATOM 252 CB GLN A 18 -3.146 -5.500 5.954 1.00 25.00 C ATOM 253 CG GLN A 18 -1.953 -6.359 5.646 1.00 25.00 C ATOM 254 CD GLN A 18 -1.490 -7.166 6.824 1.00 25.00 C ATOM 255 OE1 GLN A 18 -0.286 -6.916 7.250 1.00 25.00 O flip ATOM 256 NE2 GLN A 18 -2.194 -8.023 7.329 1.00 25.00 N flip ATOM 0 H GLN A 18 -1.991 -3.536 4.921 1.00 25.00 H new ATOM 0 HA GLN A 18 -3.788 -5.504 3.905 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.876 -4.763 6.710 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.937 -6.118 6.379 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -2.200 -7.033 4.826 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -1.135 -5.725 5.303 1.00 25.00 H new ATOM 0 HE21 GLN A 18 -3.133 -8.190 6.967 1.00 25.00 H new ATOM 0 HE22 GLN A 18 -1.844 -8.573 8.113 1.00 25.00 H new ATOM 265 N PHE A 19 -5.086 -2.962 5.516 1.00 25.00 N ATOM 266 CA PHE A 19 -6.360 -2.287 5.760 1.00 25.00 C ATOM 267 C PHE A 19 -7.092 -2.039 4.435 1.00 25.00 C ATOM 268 O PHE A 19 -8.311 -2.154 4.349 1.00 25.00 O ATOM 269 CB PHE A 19 -6.111 -0.957 6.478 1.00 25.00 C ATOM 270 CG PHE A 19 -7.371 -0.224 6.845 1.00 25.00 C ATOM 271 CD1 PHE A 19 -8.043 -0.519 8.046 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.898 0.766 5.993 1.00 25.00 C ATOM 273 CE1 PHE A 19 -9.240 0.158 8.395 1.00 25.00 C ATOM 274 CE2 PHE A 19 -9.090 1.453 6.329 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.765 1.144 7.530 1.00 25.00 C ATOM 0 H PHE A 19 -4.261 -2.414 5.760 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.983 -2.923 6.389 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.534 -1.145 7.383 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -5.502 -0.318 5.839 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.642 -1.270 8.710 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -7.387 1.004 5.072 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.748 -0.079 9.318 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.482 2.212 5.668 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.679 1.659 7.786 1.00 25.00 H new ATOM 285 N VAL A 20 -6.331 -1.695 3.405 1.00 25.00 N ATOM 286 CA VAL A 20 -6.888 -1.390 2.085 1.00 25.00 C ATOM 287 C VAL A 20 -7.351 -2.645 1.330 1.00 25.00 C ATOM 288 O VAL A 20 -8.416 -2.623 0.705 1.00 25.00 O ATOM 289 CB VAL A 20 -5.839 -0.583 1.246 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.273 -0.379 -0.200 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.635 0.792 1.876 1.00 25.00 C ATOM 0 H VAL A 20 -5.315 -1.618 3.455 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.780 -0.782 2.235 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.918 -1.166 1.247 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.508 0.186 -0.733 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.408 -1.348 -0.679 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.213 0.172 -0.223 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.905 1.355 1.293 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.583 1.331 1.889 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -5.271 0.674 2.897 1.00 25.00 H new ATOM 301 N CYS A 21 -6.572 -3.723 1.367 1.00 25.00 N ATOM 302 CA CYS A 21 -6.927 -4.942 0.605 1.00 25.00 C ATOM 303 C CYS A 21 -6.681 -6.325 1.255 1.00 25.00 C ATOM 304 O CYS A 21 -7.062 -7.347 0.680 1.00 25.00 O ATOM 305 CB CYS A 21 -6.201 -4.920 -0.741 1.00 25.00 C ATOM 306 SG CYS A 21 -7.106 -4.036 -2.054 1.00 25.00 S ATOM 0 H CYS A 21 -5.706 -3.790 1.901 1.00 25.00 H new ATOM 0 HA CYS A 21 -8.013 -4.872 0.537 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -5.225 -4.453 -0.609 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -6.023 -5.946 -1.063 1.00 25.00 H new ATOM 0 HG CYS A 21 -7.914 -3.171 -1.517 1.00 25.00 H new ATOM 311 N GLY A 22 -6.072 -6.377 2.429 1.00 25.00 N ATOM 312 CA GLY A 22 -5.803 -7.650 3.098 1.00 25.00 C ATOM 313 C GLY A 22 -4.367 -8.117 2.930 1.00 25.00 C ATOM 314 O GLY A 22 -3.621 -7.541 2.159 1.00 25.00 O ATOM 0 H GLY A 22 -5.753 -5.555 2.942 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -6.025 -7.550 4.160 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -6.475 -8.411 2.703 1.00 25.00 H new ATOM 318 N ASP A 23 -3.970 -9.156 3.656 1.00 25.00 N ATOM 319 CA ASP A 23 -2.576 -9.646 3.647 1.00 25.00 C ATOM 320 C ASP A 23 -2.105 -10.162 2.282 1.00 25.00 C ATOM 321 O ASP A 23 -1.047 -9.786 1.797 1.00 25.00 O ATOM 322 CB ASP A 23 -2.385 -10.734 4.723 1.00 25.00 C ATOM 323 CG ASP A 23 -3.133 -12.030 4.403 1.00 25.00 C ATOM 324 OD1 ASP A 23 -2.530 -13.113 4.542 1.00 25.00 O ATOM 325 OD2 ASP A 23 -4.315 -11.967 3.973 1.00 25.00 O ATOM 0 H ASP A 23 -4.592 -9.686 4.267 1.00 25.00 H new ATOM 0 HA ASP A 23 -1.952 -8.781 3.874 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -1.322 -10.951 4.828 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -2.728 -10.351 5.684 1.00 25.00 H new ATOM 330 N ARG A 24 -2.908 -10.985 1.640 1.00 25.00 N ATOM 331 CA ARG A 24 -2.644 -11.513 0.295 1.00 25.00 C ATOM 332 C ARG A 24 -3.077 -10.487 -0.731 1.00 25.00 C ATOM 333 O ARG A 24 -3.049 -10.739 -1.933 1.00 25.00 O ATOM 334 CB ARG A 24 -3.349 -12.824 0.073 1.00 25.00 C ATOM 335 CG ARG A 24 -2.946 -13.913 1.066 1.00 25.00 C ATOM 336 CD ARG A 24 -3.949 -15.052 1.086 1.00 25.00 C ATOM 337 NE ARG A 24 -5.239 -14.633 1.668 1.00 25.00 N ATOM 338 CZ ARG A 24 -5.536 -14.634 2.966 1.00 25.00 C ATOM 339 NH1 ARG A 24 -4.696 -15.031 3.885 1.00 25.00 N ATOM 340 NH2 ARG A 24 -6.715 -14.224 3.343 1.00 25.00 N ATOM 0 H ARG A 24 -3.785 -11.320 2.038 1.00 25.00 H new ATOM 0 HA ARG A 24 -1.576 -11.703 0.191 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -4.425 -12.664 0.140 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -3.141 -13.172 -0.939 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -1.961 -14.299 0.803 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -2.863 -13.483 2.064 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -4.108 -15.414 0.070 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -3.543 -15.884 1.661 1.00 25.00 H new ATOM 0 HE ARG A 24 -5.963 -14.317 1.023 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -3.767 -15.358 3.620 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -4.969 -15.013 4.868 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -7.392 -13.910 2.648 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -6.960 -14.218 4.333 1.00 25.00 H new