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 -135:sc= -1.98! (180deg=-3.79!) USER MOD Single : A 12 GLN : amide:sc= -0.348 K(o=-0.35,f=-2.4!) 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= -0.164 K(o=-0.16,f=-0.96!) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -8.223 -0.946 -4.059 1.00 0.00 N ATOM 110 CA CYS A 7 -7.040 -1.481 -3.397 1.00 0.00 C ATOM 111 C CYS A 7 -7.426 -2.298 -2.162 1.00 0.00 C ATOM 112 O CYS A 7 -7.921 -1.750 -1.178 1.00 0.00 O ATOM 113 CB CYS A 7 -6.098 -0.344 -2.995 1.00 0.00 C ATOM 114 SG CYS A 7 -4.767 -0.022 -4.198 1.00 0.00 S ATOM 0 HA CYS A 7 -6.528 -2.139 -4.100 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.681 0.567 -2.862 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.651 -0.581 -2.029 1.00 0.00 H new ATOM 119 N PRO A 8 -7.201 -3.625 -2.198 1.00 0.00 N ATOM 120 CA PRO A 8 -7.526 -4.511 -1.076 1.00 0.00 C ATOM 121 C PRO A 8 -6.970 -4.001 0.250 1.00 0.00 C ATOM 122 O PRO A 8 -6.341 -2.945 0.307 1.00 0.00 O ATOM 123 CB PRO A 8 -6.856 -5.832 -1.459 1.00 0.00 C ATOM 124 CG PRO A 8 -6.780 -5.805 -2.946 1.00 0.00 C ATOM 125 CD PRO A 8 -6.613 -4.361 -3.333 1.00 0.00 C ATOM 0 HA PRO A 8 -8.602 -4.590 -0.922 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.865 -5.916 -1.014 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.436 -6.686 -1.108 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.942 -6.403 -3.304 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.683 -6.225 -3.389 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.564 -4.104 -3.477 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.127 -4.135 -4.267 1.00 0.00 H new ATOM 133 N ASP A 9 -7.200 -4.764 1.314 1.00 0.00 N ATOM 134 CA ASP A 9 -6.720 -4.393 2.640 1.00 0.00 C ATOM 135 C ASP A 9 -5.204 -4.240 2.646 1.00 0.00 C ATOM 136 O ASP A 9 -4.481 -5.099 2.139 1.00 0.00 O ATOM 137 CB ASP A 9 -7.142 -5.443 3.671 1.00 0.00 C ATOM 138 CG ASP A 9 -6.987 -4.952 5.096 1.00 0.00 C ATOM 139 OD1 ASP A 9 -7.510 -3.861 5.408 1.00 0.00 O ATOM 140 OD2 ASP A 9 -6.341 -5.657 5.901 1.00 0.00 O ATOM 0 H ASP A 9 -7.716 -5.643 1.283 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.165 -3.434 2.905 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.181 -5.721 3.497 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.544 -6.344 3.533 1.00 0.00 H new ATOM 145 N GLY A 10 -4.726 -3.141 3.220 1.00 0.00 N ATOM 146 CA GLY A 10 -3.296 -2.897 3.277 1.00 0.00 C ATOM 147 C GLY A 10 -2.847 -1.840 2.286 1.00 0.00 C ATOM 148 O GLY A 10 -1.798 -1.219 2.463 1.00 0.00 O ATOM 0 H GLY A 10 -5.302 -2.415 3.646 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.024 -2.584 4.285 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.764 -3.827 3.077 1.00 0.00 H new ATOM 152 N MET A 11 -3.643 -1.634 1.240 1.00 0.00 N ATOM 153 CA MET A 11 -3.322 -0.645 0.217 1.00 0.00 C ATOM 154 C MET A 11 -4.308 0.519 0.259 1.00 0.00 C ATOM 155 O MET A 11 -5.497 0.349 -0.011 1.00 0.00 O ATOM 156 CB MET A 11 -3.333 -1.291 -1.169 1.00 0.00 C ATOM 157 CG MET A 11 -2.194 -2.273 -1.391 1.00 0.00 C ATOM 158 SD MET A 11 -1.350 -2.019 -2.965 1.00 0.00 S ATOM 159 CE MET A 11 -0.333 -3.491 -3.047 1.00 0.00 C ATOM 0 H MET A 11 -4.515 -2.139 1.079 1.00 0.00 H new ATOM 0 HA MET A 11 -2.323 -0.259 0.420 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.281 -1.809 -1.312 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.280 -0.509 -1.926 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.474 -2.177 -0.578 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.584 -3.290 -1.353 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.675 -3.220 -3.359 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.294 -3.962 -2.065 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.760 -4.189 -3.767 1.00 0.00 H new ATOM 169 N GLN A 12 -3.805 1.702 0.597 1.00 0.00 N ATOM 170 CA GLN A 12 -4.641 2.894 0.674 1.00 0.00 C ATOM 171 C GLN A 12 -4.174 3.950 -0.323 1.00 0.00 C ATOM 172 O GLN A 12 -2.981 4.230 -0.432 1.00 0.00 O ATOM 173 CB GLN A 12 -4.616 3.469 2.091 1.00 0.00 C ATOM 174 CG GLN A 12 -3.227 3.871 2.562 1.00 0.00 C ATOM 175 CD GLN A 12 -2.948 3.445 3.990 1.00 0.00 C ATOM 176 OE1 GLN A 12 -3.601 2.548 4.521 1.00 0.00 O ATOM 177 NE2 GLN A 12 -1.972 4.089 4.620 1.00 0.00 N ATOM 0 H GLN A 12 -2.823 1.860 0.822 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.662 2.608 0.423 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.270 4.340 2.132 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.025 2.730 2.781 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.481 3.427 1.902 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.120 4.953 2.482 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.456 4.827 4.141 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.739 3.846 5.583 1.00 0.00 H new ATOM 186 N MET A 13 -5.124 4.533 -1.048 1.00 0.00 N ATOM 187 CA MET A 13 -4.809 5.558 -2.036 1.00 0.00 C ATOM 188 C MET A 13 -4.584 6.909 -1.366 1.00 0.00 C ATOM 189 O MET A 13 -5.312 7.288 -0.448 1.00 0.00 O ATOM 190 CB MET A 13 -5.935 5.669 -3.066 1.00 0.00 C ATOM 191 CG MET A 13 -7.286 6.009 -2.456 1.00 0.00 C ATOM 192 SD MET A 13 -8.568 6.248 -3.701 1.00 0.00 S ATOM 193 CE MET A 13 -10.005 5.623 -2.833 1.00 0.00 C ATOM 0 H MET A 13 -6.117 4.313 -0.970 1.00 0.00 H new ATOM 0 HA MET A 13 -3.890 5.266 -2.543 1.00 0.00 H new ATOM 0 HB2 MET A 13 -5.673 6.434 -3.797 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.016 4.726 -3.606 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.587 5.209 -1.779 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.193 6.915 -1.857 1.00 0.00 H new ATOM 0 HE1 MET A 13 -10.882 5.704 -3.475 1.00 0.00 H new ATOM 0 HE2 MET A 13 -9.844 4.578 -2.568 1.00 0.00 H new ATOM 0 HE3 MET A 13 -10.165 6.206 -1.926 1.00 0.00 H new ATOM 203 N LEU A 14 -3.571 7.633 -1.831 1.00 0.00 N ATOM 204 CA LEU A 14 -3.250 8.942 -1.276 1.00 0.00 C ATOM 205 C LEU A 14 -4.143 10.022 -1.879 1.00 0.00 C ATOM 206 O LEU A 14 -4.941 9.750 -2.778 1.00 0.00 O ATOM 207 CB LEU A 14 -1.779 9.281 -1.531 1.00 0.00 C ATOM 208 CG LEU A 14 -0.801 8.126 -1.311 1.00 0.00 C ATOM 209 CD1 LEU A 14 0.462 8.332 -2.133 1.00 0.00 C ATOM 210 CD2 LEU A 14 -0.464 7.989 0.167 1.00 0.00 C ATOM 0 H LEU A 14 -2.959 7.335 -2.591 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.427 8.906 -0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.676 9.634 -2.557 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.494 10.107 -0.880 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.277 7.203 -1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.146 7.500 -1.964 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.204 8.380 -3.191 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.943 9.264 -1.834 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.233 7.163 0.306 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.008 8.913 0.523 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.376 7.794 0.731 1.00 0.00 H new ATOM 222 N ARG A 15 -4.003 11.246 -1.382 1.00 0.00 N ATOM 223 CA ARG A 15 -4.797 12.365 -1.872 1.00 0.00 C ATOM 224 C ARG A 15 -4.573 12.580 -3.365 1.00 0.00 C ATOM 225 O ARG A 15 -5.467 13.038 -4.079 1.00 0.00 O ATOM 226 CB ARG A 15 -4.449 13.641 -1.103 1.00 0.00 C ATOM 227 CG ARG A 15 -5.651 14.527 -0.818 1.00 0.00 C ATOM 228 CD ARG A 15 -6.295 14.179 0.513 1.00 0.00 C ATOM 229 NE ARG A 15 -7.688 14.617 0.578 1.00 0.00 N ATOM 230 CZ ARG A 15 -8.059 15.891 0.690 1.00 0.00 C ATOM 231 NH1 ARG A 15 -7.146 16.853 0.748 1.00 0.00 N ATOM 232 NH2 ARG A 15 -9.346 16.203 0.742 1.00 0.00 N ATOM 0 H ARG A 15 -3.347 11.488 -0.640 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.849 12.128 -1.712 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.977 13.369 -0.159 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.716 14.211 -1.674 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.341 15.572 -0.811 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.383 14.417 -1.618 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.246 13.101 0.669 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.731 14.644 1.321 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.418 13.906 0.535 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.154 16.618 0.707 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.436 17.827 0.834 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.051 15.468 0.696 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.631 17.179 0.828 1.00 0.00 H new ATOM 246 N SER A 16 -3.374 12.249 -3.833 1.00 0.00 N ATOM 247 CA SER A 16 -3.033 12.405 -5.241 1.00 0.00 C ATOM 248 C SER A 16 -3.785 11.395 -6.101 1.00 0.00 C ATOM 249 O SER A 16 -4.181 11.695 -7.227 1.00 0.00 O ATOM 250 CB SER A 16 -1.525 12.241 -5.444 1.00 0.00 C ATOM 251 OG SER A 16 -0.851 13.477 -5.293 1.00 0.00 O ATOM 0 H SER A 16 -2.622 11.871 -3.257 1.00 0.00 H new ATOM 0 HA SER A 16 -3.328 13.408 -5.550 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.135 11.521 -4.725 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.331 11.837 -6.438 1.00 0.00 H new ATOM 0 HG SER A 16 0.111 13.344 -5.426 1.00 0.00 H new ATOM 257 N GLY A 17 -3.981 10.196 -5.561 1.00 0.00 N ATOM 258 CA GLY A 17 -4.686 9.159 -6.292 1.00 0.00 C ATOM 259 C GLY A 17 -3.918 7.852 -6.331 1.00 0.00 C ATOM 260 O GLY A 17 -4.511 6.778 -6.434 1.00 0.00 O ATOM 0 H GLY A 17 -3.664 9.924 -4.630 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.659 8.991 -5.831 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.871 9.499 -7.311 1.00 0.00 H new ATOM 264 N GLN A 18 -2.594 7.944 -6.251 1.00 0.00 N ATOM 265 CA GLN A 18 -1.742 6.759 -6.278 1.00 0.00 C ATOM 266 C GLN A 18 -2.096 5.807 -5.141 1.00 0.00 C ATOM 267 O GLN A 18 -2.471 6.238 -4.052 1.00 0.00 O ATOM 268 CB GLN A 18 -0.270 7.164 -6.183 1.00 0.00 C ATOM 269 CG GLN A 18 0.311 7.663 -7.495 1.00 0.00 C ATOM 270 CD GLN A 18 1.312 8.786 -7.300 1.00 0.00 C ATOM 271 OE1 GLN A 18 1.144 9.637 -6.427 1.00 0.00 O ATOM 272 NE2 GLN A 18 2.361 8.791 -8.114 1.00 0.00 N ATOM 0 H GLN A 18 -2.088 8.826 -6.167 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.909 6.242 -7.223 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.165 7.944 -5.429 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.312 6.308 -5.840 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.796 6.835 -8.012 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.498 8.010 -8.138 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.459 8.065 -8.824 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.069 9.521 -8.030 1.00 0.00 H new ATOM 281 N CYS A 19 -1.975 4.509 -5.402 1.00 0.00 N ATOM 282 CA CYS A 19 -2.283 3.496 -4.400 1.00 0.00 C ATOM 283 C CYS A 19 -1.010 2.986 -3.731 1.00 0.00 C ATOM 284 O CYS A 19 -0.211 2.282 -4.349 1.00 0.00 O ATOM 285 CB CYS A 19 -3.045 2.331 -5.038 1.00 0.00 C ATOM 286 SG CYS A 19 -4.671 2.004 -4.283 1.00 0.00 S ATOM 0 H CYS A 19 -1.666 4.135 -6.299 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.911 3.955 -3.637 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.184 2.539 -6.099 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.436 1.430 -4.967 1.00 0.00 H new ATOM 291 N VAL A 20 -0.828 3.347 -2.465 1.00 0.00 N ATOM 292 CA VAL A 20 0.346 2.927 -1.712 1.00 0.00 C ATOM 293 C VAL A 20 0.021 1.745 -0.805 1.00 0.00 C ATOM 294 O VAL A 20 -0.944 1.781 -0.042 1.00 0.00 O ATOM 295 CB VAL A 20 0.906 4.077 -0.854 1.00 0.00 C ATOM 296 CG1 VAL A 20 2.230 3.677 -0.218 1.00 0.00 C ATOM 297 CG2 VAL A 20 1.071 5.338 -1.691 1.00 0.00 C ATOM 0 H VAL A 20 -1.480 3.930 -1.940 1.00 0.00 H new ATOM 0 HA VAL A 20 1.099 2.628 -2.441 1.00 0.00 H new ATOM 0 HB VAL A 20 0.194 4.287 -0.056 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.609 4.503 0.384 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.079 2.804 0.417 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.951 3.437 -0.999 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.468 6.139 -1.067 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.761 5.142 -2.512 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.103 5.637 -2.093 1.00 0.00 H new ATOM 307 N ALA A 21 0.836 0.698 -0.892 1.00 0.00 N ATOM 308 CA ALA A 21 0.635 -0.495 -0.080 1.00 0.00 C ATOM 309 C ALA A 21 1.350 -0.372 1.261 1.00 0.00 C ATOM 310 O ALA A 21 2.231 0.471 1.431 1.00 0.00 O ATOM 311 CB ALA A 21 1.118 -1.729 -0.826 1.00 0.00 C ATOM 0 H ALA A 21 1.641 0.653 -1.517 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.433 -0.597 0.114 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.962 -2.613 -0.207 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.559 -1.834 -1.756 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.180 -1.626 -1.050 1.00 0.00 H new