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 73:sc= 0.788 USER MOD Single : A 18 GLN : amide:sc= -0.381 X(o=-0.38,f=-0.19) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.0843 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.657 3.975 6.226 1.00 25.00 N ATOM 130 CA CYS A 9 7.881 3.242 5.943 1.00 25.00 C ATOM 131 C CYS A 9 7.973 2.105 6.943 1.00 25.00 C ATOM 132 O CYS A 9 7.286 2.121 7.965 1.00 25.00 O ATOM 133 CB CYS A 9 9.093 4.171 6.067 1.00 25.00 C ATOM 134 SG CYS A 9 10.326 3.929 4.744 1.00 25.00 S ATOM 0 HA CYS A 9 7.870 2.850 4.926 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.752 5.206 6.051 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.570 4.007 7.033 1.00 25.00 H new ATOM 0 HG CYS A 9 11.317 4.752 4.919 1.00 25.00 H new ATOM 139 N GLY A 10 8.800 1.115 6.652 1.00 25.00 N ATOM 140 CA GLY A 10 8.916 -0.025 7.541 1.00 25.00 C ATOM 141 C GLY A 10 7.610 -0.787 7.608 1.00 25.00 C ATOM 142 O GLY A 10 6.866 -0.854 6.626 1.00 25.00 O ATOM 0 H GLY A 10 9.391 1.078 5.822 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.710 -0.685 7.192 1.00 25.00 H new ATOM 0 HA3 GLY A 10 9.197 0.313 8.538 1.00 25.00 H new ATOM 146 N GLY A 11 7.313 -1.331 8.778 1.00 25.00 N ATOM 147 CA GLY A 11 6.080 -2.074 8.965 1.00 25.00 C ATOM 148 C GLY A 11 4.840 -1.219 8.823 1.00 25.00 C ATOM 149 O GLY A 11 3.811 -1.722 8.448 1.00 25.00 O ATOM 0 H GLY A 11 7.905 -1.272 9.606 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.039 -2.885 8.238 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.086 -2.532 9.954 1.00 25.00 H new ATOM 153 N GLU A 12 4.945 0.085 9.049 1.00 25.00 N ATOM 154 CA GLU A 12 3.768 0.962 8.973 1.00 25.00 C ATOM 155 C GLU A 12 3.147 0.945 7.577 1.00 25.00 C ATOM 156 O GLU A 12 1.930 1.027 7.413 1.00 25.00 O ATOM 157 CB GLU A 12 4.152 2.403 9.313 1.00 25.00 C ATOM 158 CG GLU A 12 4.773 2.582 10.698 1.00 25.00 C ATOM 159 CD GLU A 12 5.143 4.013 10.987 1.00 25.00 C ATOM 160 OE1 GLU A 12 5.556 4.394 12.041 1.00 25.00 O ATOM 161 OE2 GLU A 12 4.996 4.806 9.979 1.00 25.00 O ATOM 0 H GLU A 12 5.817 0.560 9.284 1.00 25.00 H new ATOM 0 HA GLU A 12 3.041 0.586 9.693 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.856 2.765 8.563 1.00 25.00 H new ATOM 0 HB3 GLU A 12 3.262 3.029 9.244 1.00 25.00 H new ATOM 0 HG2 GLU A 12 4.071 2.232 11.455 1.00 25.00 H new ATOM 0 HG3 GLU A 12 5.663 1.958 10.776 1.00 25.00 H new ATOM 168 N LEU A 13 3.992 0.830 6.563 1.00 25.00 N ATOM 169 CA LEU A 13 3.516 0.788 5.186 1.00 25.00 C ATOM 170 C LEU A 13 2.777 -0.532 4.950 1.00 25.00 C ATOM 171 O LEU A 13 1.736 -0.571 4.305 1.00 25.00 O ATOM 172 CB LEU A 13 4.712 0.905 4.233 1.00 25.00 C ATOM 173 CG LEU A 13 4.430 0.868 2.722 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.347 1.855 2.297 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.735 1.181 1.989 1.00 25.00 C ATOM 0 H LEU A 13 5.005 0.764 6.665 1.00 25.00 H new ATOM 0 HA LEU A 13 2.833 1.617 5.001 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.227 1.840 4.455 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.405 0.096 4.464 1.00 25.00 H new ATOM 0 HG LEU A 13 4.059 -0.125 2.467 1.00 25.00 H new ATOM 0 HD11 LEU A 13 3.192 1.783 1.221 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.417 1.620 2.814 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.658 2.868 2.552 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.562 1.161 0.913 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.088 2.170 2.281 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.486 0.436 2.249 1.00 25.00 H new ATOM 187 N VAL A 14 3.319 -1.604 5.512 1.00 25.00 N ATOM 188 CA VAL A 14 2.733 -2.945 5.404 1.00 25.00 C ATOM 189 C VAL A 14 1.398 -3.000 6.150 1.00 25.00 C ATOM 190 O VAL A 14 0.430 -3.574 5.655 1.00 25.00 O ATOM 191 CB VAL A 14 3.718 -4.015 5.989 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.098 -5.406 6.001 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.008 -4.051 5.161 1.00 25.00 C ATOM 0 H VAL A 14 4.180 -1.574 6.058 1.00 25.00 H new ATOM 0 HA VAL A 14 2.558 -3.165 4.351 1.00 25.00 H new ATOM 0 HB VAL A 14 3.938 -3.726 7.017 1.00 25.00 H new ATOM 0 HG11 VAL A 14 3.812 -6.119 6.413 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.197 -5.398 6.615 1.00 25.00 H new ATOM 0 HG13 VAL A 14 2.840 -5.698 4.983 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.686 -4.797 5.575 1.00 25.00 H new ATOM 0 HG22 VAL A 14 4.771 -4.309 4.129 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.486 -3.072 5.189 1.00 25.00 H new ATOM 203 N ASP A 15 1.337 -2.369 7.312 1.00 25.00 N ATOM 204 CA ASP A 15 0.117 -2.332 8.120 1.00 25.00 C ATOM 205 C ASP A 15 -0.982 -1.632 7.329 1.00 25.00 C ATOM 206 O ASP A 15 -2.130 -2.065 7.301 1.00 25.00 O ATOM 207 CB ASP A 15 0.361 -1.560 9.427 1.00 25.00 C ATOM 208 CG ASP A 15 1.437 -2.196 10.301 1.00 25.00 C ATOM 209 OD1 ASP A 15 2.136 -1.437 11.015 1.00 25.00 O ATOM 210 OD2 ASP A 15 1.611 -3.434 10.254 1.00 25.00 O ATOM 0 H ASP A 15 2.125 -1.869 7.724 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.179 -3.353 8.361 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.651 -0.537 9.190 1.00 25.00 H new ATOM 0 HB3 ASP A 15 -0.571 -1.505 9.990 1.00 25.00 H new ATOM 215 N THR A 16 -0.616 -0.565 6.637 1.00 25.00 N ATOM 216 CA THR A 16 -1.572 0.168 5.812 1.00 25.00 C ATOM 217 C THR A 16 -2.007 -0.668 4.612 1.00 25.00 C ATOM 218 O THR A 16 -3.170 -0.673 4.254 1.00 25.00 O ATOM 219 CB THR A 16 -0.977 1.492 5.320 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.510 2.241 6.446 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.022 2.337 4.592 1.00 25.00 C ATOM 0 H THR A 16 0.331 -0.186 6.628 1.00 25.00 H new ATOM 0 HA THR A 16 -2.441 0.381 6.434 1.00 25.00 H new ATOM 0 HB THR A 16 -0.164 1.260 4.631 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.308 1.830 6.796 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.567 3.269 4.256 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.399 1.786 3.730 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.846 2.559 5.270 1.00 25.00 H new ATOM 229 N LEU A 17 -1.093 -1.411 4.009 1.00 25.00 N ATOM 230 CA LEU A 17 -1.449 -2.282 2.886 1.00 25.00 C ATOM 231 C LEU A 17 -2.468 -3.340 3.344 1.00 25.00 C ATOM 232 O LEU A 17 -3.415 -3.656 2.617 1.00 25.00 O ATOM 233 CB LEU A 17 -0.190 -2.929 2.298 1.00 25.00 C ATOM 234 CG LEU A 17 0.618 -1.998 1.373 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.098 -2.341 1.380 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.097 -2.078 -0.066 1.00 25.00 C ATOM 0 H LEU A 17 -0.107 -1.433 4.270 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.914 -1.687 2.100 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.452 -3.259 3.115 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.478 -3.819 1.739 1.00 25.00 H new ATOM 0 HG LEU A 17 0.492 -0.986 1.757 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.632 -1.662 0.716 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.490 -2.241 2.392 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.235 -3.367 1.037 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.681 -1.413 -0.702 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.189 -3.101 -0.430 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.950 -1.776 -0.091 1.00 25.00 H new ATOM 248 N GLN A 18 -2.319 -3.832 4.567 1.00 25.00 N ATOM 249 CA GLN A 18 -3.302 -4.757 5.139 1.00 25.00 C ATOM 250 C GLN A 18 -4.636 -4.054 5.420 1.00 25.00 C ATOM 251 O GLN A 18 -5.689 -4.621 5.200 1.00 25.00 O ATOM 252 CB GLN A 18 -2.774 -5.378 6.432 1.00 25.00 C ATOM 253 CG GLN A 18 -1.639 -6.356 6.205 1.00 25.00 C ATOM 254 CD GLN A 18 -1.085 -6.910 7.494 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.811 -7.241 8.410 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.212 -7.024 7.561 1.00 25.00 N ATOM 0 H GLN A 18 -1.535 -3.611 5.182 1.00 25.00 H new ATOM 0 HA GLN A 18 -3.470 -5.543 4.403 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.433 -4.584 7.096 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.590 -5.891 6.941 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.992 -7.178 5.582 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.840 -5.859 5.654 1.00 25.00 H new ATOM 0 HE21 GLN A 18 0.791 -6.736 6.772 1.00 25.00 H new ATOM 0 HE22 GLN A 18 0.648 -7.401 8.402 1.00 25.00 H new ATOM 265 N PHE A 19 -4.594 -2.811 5.872 1.00 25.00 N ATOM 266 CA PHE A 19 -5.822 -2.051 6.118 1.00 25.00 C ATOM 267 C PHE A 19 -6.597 -1.763 4.822 1.00 25.00 C ATOM 268 O PHE A 19 -7.820 -1.827 4.792 1.00 25.00 O ATOM 269 CB PHE A 19 -5.473 -0.728 6.808 1.00 25.00 C ATOM 270 CG PHE A 19 -6.667 0.141 7.087 1.00 25.00 C ATOM 271 CD1 PHE A 19 -6.988 1.208 6.225 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.485 -0.105 8.204 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.118 2.026 6.472 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.621 0.705 8.463 1.00 25.00 C ATOM 275 CZ PHE A 19 -8.935 1.772 7.594 1.00 25.00 C ATOM 0 H PHE A 19 -3.733 -2.305 6.077 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.463 -2.658 6.758 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -4.963 -0.942 7.747 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.771 -0.176 6.183 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -6.365 1.405 5.365 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -7.246 -0.919 8.872 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -8.353 2.841 5.804 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.244 0.506 9.323 1.00 25.00 H new ATOM 0 HZ PHE A 19 -9.798 2.392 7.787 1.00 25.00 H new ATOM 285 N VAL A 20 -5.880 -1.417 3.761 1.00 25.00 N ATOM 286 CA VAL A 20 -6.505 -1.047 2.488 1.00 25.00 C ATOM 287 C VAL A 20 -6.991 -2.271 1.701 1.00 25.00 C ATOM 288 O VAL A 20 -8.033 -2.209 1.044 1.00 25.00 O ATOM 289 CB VAL A 20 -5.501 -0.199 1.623 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.077 0.148 0.240 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.169 1.115 2.354 1.00 25.00 C ATOM 0 H VAL A 20 -4.861 -1.383 3.752 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.385 -0.445 2.716 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.606 -0.805 1.482 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.349 0.734 -0.321 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.299 -0.771 -0.303 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -6.992 0.728 0.362 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.473 1.700 1.753 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.084 1.686 2.509 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.714 0.890 3.319 1.00 25.00 H new ATOM 301 N CYS A 21 -6.244 -3.369 1.743 1.00 25.00 N ATOM 302 CA CYS A 21 -6.588 -4.556 0.946 1.00 25.00 C ATOM 303 C CYS A 21 -6.631 -5.882 1.707 1.00 25.00 C ATOM 304 O CYS A 21 -7.493 -6.712 1.429 1.00 25.00 O ATOM 305 CB CYS A 21 -5.610 -4.665 -0.219 1.00 25.00 C ATOM 306 SG CYS A 21 -5.911 -3.376 -1.467 1.00 25.00 S ATOM 0 H CYS A 21 -5.403 -3.469 2.312 1.00 25.00 H new ATOM 0 HA CYS A 21 -7.613 -4.397 0.612 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.589 -4.581 0.153 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -5.701 -5.648 -0.681 1.00 25.00 H new ATOM 0 HG CYS A 21 -5.056 -3.504 -2.438 1.00 25.00 H new ATOM 311 N GLY A 22 -5.726 -6.077 2.656 1.00 25.00 N ATOM 312 CA GLY A 22 -5.756 -7.265 3.508 1.00 25.00 C ATOM 313 C GLY A 22 -5.846 -8.598 2.792 1.00 25.00 C ATOM 314 O GLY A 22 -4.902 -9.023 2.128 1.00 25.00 O ATOM 0 H GLY A 22 -4.962 -5.432 2.858 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -4.858 -7.267 4.125 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -6.607 -7.181 4.184 1.00 25.00 H new ATOM 318 N ASP A 23 -7.003 -9.237 2.915 1.00 25.00 N ATOM 319 CA ASP A 23 -7.282 -10.553 2.321 1.00 25.00 C ATOM 320 C ASP A 23 -7.111 -10.582 0.806 1.00 25.00 C ATOM 321 O ASP A 23 -6.883 -11.633 0.212 1.00 25.00 O ATOM 322 CB ASP A 23 -8.729 -10.939 2.630 1.00 25.00 C ATOM 323 CG ASP A 23 -9.012 -10.982 4.110 1.00 25.00 C ATOM 324 OD1 ASP A 23 -8.403 -11.804 4.821 1.00 25.00 O ATOM 325 OD2 ASP A 23 -9.817 -10.147 4.572 1.00 25.00 O ATOM 0 H ASP A 23 -7.791 -8.855 3.438 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.563 -11.249 2.753 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -9.401 -10.224 2.156 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -8.942 -11.915 2.194 1.00 25.00 H new ATOM 330 N ARG A 24 -7.213 -9.421 0.173 1.00 25.00 N ATOM 331 CA ARG A 24 -7.047 -9.324 -1.277 1.00 25.00 C ATOM 332 C ARG A 24 -5.597 -9.545 -1.683 1.00 25.00 C ATOM 333 O ARG A 24 -5.313 -9.823 -2.845 1.00 25.00 O ATOM 334 CB ARG A 24 -7.504 -7.948 -1.771 1.00 25.00 C ATOM 335 CG ARG A 24 -8.975 -7.606 -1.465 1.00 25.00 C ATOM 336 CD ARG A 24 -9.944 -8.649 -2.025 1.00 25.00 C ATOM 337 NE ARG A 24 -9.696 -8.898 -3.455 1.00 25.00 N ATOM 338 CZ ARG A 24 -10.168 -8.171 -4.460 1.00 25.00 C ATOM 339 NH1 ARG A 24 -10.949 -7.133 -4.274 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.843 -8.497 -5.680 1.00 25.00 N ATOM 0 H ARG A 24 -7.409 -8.534 0.636 1.00 25.00 H new ATOM 0 HA ARG A 24 -7.660 -10.102 -1.732 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.868 -7.186 -1.321 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -7.350 -7.895 -2.849 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -9.111 -7.530 -0.386 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -9.213 -6.629 -1.886 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.840 -9.580 -1.468 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.970 -8.307 -1.886 1.00 25.00 H new ATOM 0 HE ARG A 24 -9.111 -9.699 -3.694 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -11.215 -6.858 -3.329 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -11.290 -6.601 -5.075 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -9.236 -9.299 -5.849 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -10.196 -7.950 -6.465 1.00 25.00 H new