USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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 USER MOD Single : A 16 THR OG1 : rot 71:sc= 0.995 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.685 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.215 4.670 6.470 1.00 25.00 N ATOM 130 CA CYS A 9 7.470 3.948 6.408 1.00 25.00 C ATOM 131 C CYS A 9 7.592 3.191 7.725 1.00 25.00 C ATOM 132 O CYS A 9 6.652 3.195 8.520 1.00 25.00 O ATOM 133 CB CYS A 9 8.630 4.929 6.232 1.00 25.00 C ATOM 134 SG CYS A 9 9.951 4.301 5.141 1.00 25.00 S ATOM 0 HA CYS A 9 7.499 3.261 5.562 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.246 5.864 5.824 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.054 5.158 7.210 1.00 25.00 H new ATOM 0 HG CYS A 9 10.893 5.192 5.043 1.00 25.00 H new ATOM 139 N GLY A 10 8.717 2.532 7.955 1.00 25.00 N ATOM 140 CA GLY A 10 8.942 1.858 9.231 1.00 25.00 C ATOM 141 C GLY A 10 7.937 0.765 9.547 1.00 25.00 C ATOM 142 O GLY A 10 7.593 0.543 10.691 1.00 25.00 O ATOM 0 H GLY A 10 9.482 2.448 7.286 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.943 1.425 9.228 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.917 2.600 10.029 1.00 25.00 H new ATOM 146 N GLY A 11 7.436 0.102 8.515 1.00 25.00 N ATOM 147 CA GLY A 11 6.450 -0.951 8.706 1.00 25.00 C ATOM 148 C GLY A 11 5.012 -0.462 8.731 1.00 25.00 C ATOM 149 O GLY A 11 4.104 -1.228 8.424 1.00 25.00 O ATOM 0 H GLY A 11 7.694 0.273 7.543 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.559 -1.684 7.907 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.663 -1.467 9.642 1.00 25.00 H new ATOM 153 N GLU A 12 4.778 0.811 9.032 1.00 25.00 N ATOM 154 CA GLU A 12 3.405 1.337 9.050 1.00 25.00 C ATOM 155 C GLU A 12 2.807 1.309 7.645 1.00 25.00 C ATOM 156 O GLU A 12 1.616 1.120 7.470 1.00 25.00 O ATOM 157 CB GLU A 12 3.382 2.756 9.614 1.00 25.00 C ATOM 158 CG GLU A 12 3.920 2.826 11.038 1.00 25.00 C ATOM 159 CD GLU A 12 3.232 3.877 11.857 1.00 25.00 C ATOM 160 OE1 GLU A 12 3.314 5.049 11.646 1.00 25.00 O ATOM 161 OE2 GLU A 12 2.519 3.392 12.808 1.00 25.00 O ATOM 0 H GLU A 12 5.501 1.492 9.264 1.00 25.00 H new ATOM 0 HA GLU A 12 2.800 0.702 9.697 1.00 25.00 H new ATOM 0 HB2 GLU A 12 3.975 3.408 8.973 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.360 3.134 9.596 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.796 1.856 11.519 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.990 3.033 11.010 1.00 25.00 H new ATOM 168 N LEU A 13 3.667 1.415 6.644 1.00 25.00 N ATOM 169 CA LEU A 13 3.248 1.294 5.249 1.00 25.00 C ATOM 170 C LEU A 13 2.663 -0.101 4.986 1.00 25.00 C ATOM 171 O LEU A 13 1.652 -0.241 4.317 1.00 25.00 O ATOM 172 CB LEU A 13 4.460 1.526 4.349 1.00 25.00 C ATOM 173 CG LEU A 13 4.227 1.470 2.834 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.085 2.373 2.377 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.525 1.881 2.140 1.00 25.00 C ATOM 0 H LEU A 13 4.665 1.585 6.769 1.00 25.00 H new ATOM 0 HA LEU A 13 2.478 2.036 5.036 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.879 2.503 4.591 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.217 0.783 4.602 1.00 25.00 H new ATOM 0 HG LEU A 13 3.940 0.452 2.569 1.00 25.00 H new ATOM 0 HD11 LEU A 13 2.967 2.292 1.296 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.161 2.067 2.867 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.310 3.406 2.641 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.386 1.849 1.059 1.00 25.00 H new ATOM 0 HD22 LEU A 13 5.794 2.893 2.442 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.322 1.194 2.423 1.00 25.00 H new ATOM 187 N VAL A 14 3.304 -1.121 5.536 1.00 25.00 N ATOM 188 CA VAL A 14 2.862 -2.505 5.367 1.00 25.00 C ATOM 189 C VAL A 14 1.553 -2.713 6.108 1.00 25.00 C ATOM 190 O VAL A 14 0.642 -3.338 5.587 1.00 25.00 O ATOM 191 CB VAL A 14 3.943 -3.504 5.887 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.462 -4.954 5.787 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.251 -3.347 5.070 1.00 25.00 C ATOM 0 H VAL A 14 4.141 -1.018 6.110 1.00 25.00 H new ATOM 0 HA VAL A 14 2.712 -2.697 4.305 1.00 25.00 H new ATOM 0 HB VAL A 14 4.128 -3.271 6.936 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.240 -5.622 6.158 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.560 -5.080 6.386 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.243 -5.194 4.746 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.998 -4.048 5.441 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.050 -3.553 4.019 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.626 -2.329 5.175 1.00 25.00 H new ATOM 203 N ASP A 15 1.434 -2.142 7.298 1.00 25.00 N ATOM 204 CA ASP A 15 0.196 -2.254 8.066 1.00 25.00 C ATOM 205 C ASP A 15 -0.964 -1.613 7.301 1.00 25.00 C ATOM 206 O ASP A 15 -2.076 -2.116 7.306 1.00 25.00 O ATOM 207 CB ASP A 15 0.356 -1.567 9.423 1.00 25.00 C ATOM 208 CG ASP A 15 -0.848 -1.743 10.306 1.00 25.00 C ATOM 209 OD1 ASP A 15 -1.332 -0.862 10.954 1.00 25.00 O ATOM 210 OD2 ASP A 15 -1.307 -2.938 10.319 1.00 25.00 O ATOM 0 H ASP A 15 2.170 -1.601 7.752 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.021 -3.311 8.221 1.00 25.00 H new ATOM 0 HB2 ASP A 15 1.234 -1.969 9.928 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.536 -0.503 9.268 1.00 25.00 H new ATOM 215 N THR A 16 -0.683 -0.516 6.608 1.00 25.00 N ATOM 216 CA THR A 16 -1.707 0.151 5.809 1.00 25.00 C ATOM 217 C THR A 16 -2.078 -0.679 4.586 1.00 25.00 C ATOM 218 O THR A 16 -3.242 -0.807 4.259 1.00 25.00 O ATOM 219 CB THR A 16 -1.234 1.551 5.370 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.784 2.279 6.518 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.361 2.344 4.722 1.00 25.00 C ATOM 0 H THR A 16 0.235 -0.072 6.582 1.00 25.00 H new ATOM 0 HA THR A 16 -2.593 0.259 6.435 1.00 25.00 H new ATOM 0 HB THR A 16 -0.431 1.418 4.645 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.063 1.901 6.834 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.991 3.325 4.425 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.722 1.811 3.842 1.00 25.00 H new ATOM 0 HG23 THR A 16 -3.178 2.464 5.434 1.00 25.00 H new ATOM 229 N LEU A 17 -1.104 -1.301 3.936 1.00 25.00 N ATOM 230 CA LEU A 17 -1.384 -2.166 2.781 1.00 25.00 C ATOM 231 C LEU A 17 -2.263 -3.352 3.196 1.00 25.00 C ATOM 232 O LEU A 17 -3.180 -3.732 2.477 1.00 25.00 O ATOM 233 CB LEU A 17 -0.076 -2.665 2.165 1.00 25.00 C ATOM 234 CG LEU A 17 0.676 -1.633 1.305 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.161 -1.941 1.280 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.135 -1.606 -0.128 1.00 25.00 C ATOM 0 H LEU A 17 -0.117 -1.228 4.181 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.923 -1.582 2.035 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.583 -2.995 2.968 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.292 -3.539 1.550 1.00 25.00 H new ATOM 0 HG LEU A 17 0.519 -0.653 1.755 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.676 -1.201 0.667 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.556 -1.910 2.295 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.320 -2.934 0.859 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.686 -0.868 -0.711 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.256 -2.590 -0.581 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.922 -1.341 -0.113 1.00 25.00 H new ATOM 248 N GLN A 18 -2.015 -3.891 4.382 1.00 25.00 N ATOM 249 CA GLN A 18 -2.844 -4.974 4.924 1.00 25.00 C ATOM 250 C GLN A 18 -4.269 -4.483 5.189 1.00 25.00 C ATOM 251 O GLN A 18 -5.225 -5.171 4.886 1.00 25.00 O ATOM 252 CB GLN A 18 -2.250 -5.500 6.231 1.00 25.00 C ATOM 253 CG GLN A 18 -0.944 -6.267 6.051 1.00 25.00 C ATOM 254 CD GLN A 18 -0.252 -6.578 7.365 1.00 25.00 C ATOM 255 OE1 GLN A 18 -0.689 -6.189 8.429 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.849 -7.280 7.284 1.00 25.00 N ATOM 0 H GLN A 18 -1.250 -3.601 4.991 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.869 -5.775 4.186 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.077 -4.660 6.904 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -2.979 -6.151 6.714 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.147 -7.199 5.524 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.271 -5.685 5.421 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.189 -7.592 6.374 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.367 -7.516 8.130 1.00 25.00 H new ATOM 265 N PHE A 19 -4.394 -3.288 5.748 1.00 25.00 N ATOM 266 CA PHE A 19 -5.705 -2.711 6.045 1.00 25.00 C ATOM 267 C PHE A 19 -6.509 -2.433 4.772 1.00 25.00 C ATOM 268 O PHE A 19 -7.694 -2.731 4.716 1.00 25.00 O ATOM 269 CB PHE A 19 -5.522 -1.402 6.823 1.00 25.00 C ATOM 270 CG PHE A 19 -6.804 -0.650 7.046 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.714 -1.057 8.036 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.118 0.470 6.247 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.931 -0.351 8.239 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.328 1.183 6.436 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.235 0.770 7.432 1.00 25.00 C ATOM 0 H PHE A 19 -3.605 -2.696 6.007 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.260 -3.436 6.641 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.068 -1.624 7.789 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.825 -0.762 6.282 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.486 -1.916 8.650 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.427 0.788 5.481 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.621 -0.669 9.007 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.554 2.040 5.819 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.160 1.308 7.579 1.00 25.00 H new ATOM 285 N VAL A 20 -5.870 -1.838 3.774 1.00 25.00 N ATOM 286 CA VAL A 20 -6.564 -1.458 2.544 1.00 25.00 C ATOM 287 C VAL A 20 -6.951 -2.674 1.705 1.00 25.00 C ATOM 288 O VAL A 20 -8.052 -2.718 1.161 1.00 25.00 O ATOM 289 CB VAL A 20 -5.682 -0.476 1.697 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.309 -0.174 0.319 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.496 0.855 2.450 1.00 25.00 C ATOM 0 H VAL A 20 -4.877 -1.607 3.788 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.485 -0.953 2.836 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.721 -0.967 1.543 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.664 0.510 -0.232 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.418 -1.102 -0.242 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.289 0.284 0.457 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.882 1.529 1.852 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.470 1.312 2.627 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -5.005 0.667 3.405 1.00 25.00 H new ATOM 301 N CYS A 21 -6.059 -3.649 1.566 1.00 25.00 N ATOM 302 CA CYS A 21 -6.326 -4.770 0.661 1.00 25.00 C ATOM 303 C CYS A 21 -6.866 -6.047 1.311 1.00 25.00 C ATOM 304 O CYS A 21 -7.471 -6.887 0.641 1.00 25.00 O ATOM 305 CB CYS A 21 -5.067 -5.103 -0.119 1.00 25.00 C ATOM 306 SG CYS A 21 -5.491 -5.605 -1.808 1.00 25.00 S ATOM 0 H CYS A 21 -5.164 -3.691 2.054 1.00 25.00 H new ATOM 0 HA CYS A 21 -7.131 -4.418 0.016 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.406 -4.236 -0.144 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.522 -5.904 0.380 1.00 25.00 H new ATOM 0 HG CYS A 21 -4.404 -5.885 -2.463 1.00 25.00 H new ATOM 311 N GLY A 22 -6.642 -6.212 2.604 1.00 25.00 N ATOM 312 CA GLY A 22 -7.102 -7.403 3.281 1.00 25.00 C ATOM 313 C GLY A 22 -6.452 -8.675 2.767 1.00 25.00 C ATOM 314 O GLY A 22 -5.265 -8.706 2.437 1.00 25.00 O ATOM 0 H GLY A 22 -6.150 -5.543 3.196 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -6.901 -7.306 4.348 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.183 -7.483 3.166 1.00 25.00 H new ATOM 318 N ASP A 23 -7.252 -9.733 2.714 1.00 25.00 N ATOM 319 CA ASP A 23 -6.798 -11.071 2.317 1.00 25.00 C ATOM 320 C ASP A 23 -6.397 -11.194 0.843 1.00 25.00 C ATOM 321 O ASP A 23 -5.814 -12.190 0.425 1.00 25.00 O ATOM 322 CB ASP A 23 -7.928 -12.065 2.598 1.00 25.00 C ATOM 323 CG ASP A 23 -7.454 -13.506 2.616 1.00 25.00 C ATOM 324 OD1 ASP A 23 -8.112 -14.355 1.970 1.00 25.00 O ATOM 325 OD2 ASP A 23 -6.477 -13.805 3.339 1.00 25.00 O ATOM 0 H ASP A 23 -8.244 -9.692 2.946 1.00 25.00 H new ATOM 0 HA ASP A 23 -5.899 -11.279 2.898 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.385 -11.826 3.558 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -8.702 -11.952 1.839 1.00 25.00 H new ATOM 330 N ARG A 24 -6.707 -10.180 0.040 1.00 25.00 N ATOM 331 CA ARG A 24 -6.385 -10.227 -1.390 1.00 25.00 C ATOM 332 C ARG A 24 -4.878 -10.215 -1.637 1.00 25.00 C ATOM 333 O ARG A 24 -4.408 -10.654 -2.689 1.00 25.00 O ATOM 334 CB ARG A 24 -7.007 -9.026 -2.116 1.00 25.00 C ATOM 335 CG ARG A 24 -8.512 -8.852 -1.894 1.00 25.00 C ATOM 336 CD ARG A 24 -9.326 -10.075 -2.301 1.00 25.00 C ATOM 337 NE ARG A 24 -9.120 -10.406 -3.715 1.00 25.00 N ATOM 338 CZ ARG A 24 -9.668 -11.434 -4.342 1.00 25.00 C ATOM 339 NH1 ARG A 24 -10.447 -12.294 -3.736 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.417 -11.600 -5.609 1.00 25.00 N ATOM 0 H ARG A 24 -7.174 -9.326 0.345 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.796 -11.160 -1.776 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.498 -8.119 -1.790 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.821 -9.129 -3.185 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.695 -8.636 -0.841 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.859 -7.988 -2.461 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.043 -10.926 -1.681 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.384 -9.887 -2.120 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.507 -9.797 -4.257 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -10.652 -12.185 -2.743 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -10.849 -13.073 -4.257 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.808 -10.944 -6.099 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -9.829 -12.386 -6.112 1.00 25.00 H new