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 77:sc= 0.376 USER MOD Single : A 18 GLN : amide:sc=-0.000803 K(o=-0.0008,f=-1) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.538 4.098 5.818 1.00 25.00 N ATOM 130 CA CYS A 9 7.819 3.488 5.421 1.00 25.00 C ATOM 131 C CYS A 9 8.036 2.043 5.898 1.00 25.00 C ATOM 132 O CYS A 9 8.270 1.149 5.099 1.00 25.00 O ATOM 133 CB CYS A 9 8.968 4.348 5.964 1.00 25.00 C ATOM 134 SG CYS A 9 8.937 6.076 5.403 1.00 25.00 S ATOM 0 HA CYS A 9 7.795 3.448 4.332 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.936 4.331 7.053 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.915 3.898 5.666 1.00 25.00 H new ATOM 0 HG CYS A 9 9.944 6.717 5.917 1.00 25.00 H new ATOM 139 N GLY A 10 8.032 1.845 7.212 1.00 25.00 N ATOM 140 CA GLY A 10 8.362 0.541 7.791 1.00 25.00 C ATOM 141 C GLY A 10 7.186 -0.403 7.932 1.00 25.00 C ATOM 142 O GLY A 10 6.361 -0.513 7.037 1.00 25.00 O ATOM 0 H GLY A 10 7.805 2.566 7.897 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.121 0.064 7.171 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.806 0.697 8.774 1.00 25.00 H new ATOM 146 N GLY A 11 7.083 -1.048 9.081 1.00 25.00 N ATOM 147 CA GLY A 11 5.981 -1.973 9.331 1.00 25.00 C ATOM 148 C GLY A 11 4.625 -1.293 9.292 1.00 25.00 C ATOM 149 O GLY A 11 3.608 -1.919 9.053 1.00 25.00 O ATOM 0 H GLY A 11 7.742 -0.952 9.854 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.005 -2.770 8.587 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.120 -2.442 10.305 1.00 25.00 H new ATOM 153 N GLU A 12 4.619 0.021 9.477 1.00 25.00 N ATOM 154 CA GLU A 12 3.390 0.806 9.380 1.00 25.00 C ATOM 155 C GLU A 12 2.836 0.761 7.953 1.00 25.00 C ATOM 156 O GLU A 12 1.638 0.759 7.758 1.00 25.00 O ATOM 157 CB GLU A 12 3.666 2.258 9.772 1.00 25.00 C ATOM 158 CG GLU A 12 4.067 2.426 11.234 1.00 25.00 C ATOM 159 CD GLU A 12 4.498 3.828 11.553 1.00 25.00 C ATOM 160 OE1 GLU A 12 5.336 4.413 10.939 1.00 25.00 O ATOM 161 OE2 GLU A 12 3.891 4.339 12.562 1.00 25.00 O ATOM 0 H GLU A 12 5.452 0.568 9.695 1.00 25.00 H new ATOM 0 HA GLU A 12 2.653 0.378 10.060 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.460 2.653 9.138 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.775 2.855 9.577 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.226 2.154 11.872 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.880 1.738 11.466 1.00 25.00 H new ATOM 168 N LEU A 13 3.716 0.692 6.958 1.00 25.00 N ATOM 169 CA LEU A 13 3.282 0.607 5.567 1.00 25.00 C ATOM 170 C LEU A 13 2.627 -0.743 5.316 1.00 25.00 C ATOM 171 O LEU A 13 1.606 -0.835 4.654 1.00 25.00 O ATOM 172 CB LEU A 13 4.480 0.783 4.629 1.00 25.00 C ATOM 173 CG LEU A 13 4.190 0.761 3.116 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.049 1.692 2.690 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.468 1.153 2.385 1.00 25.00 C ATOM 0 H LEU A 13 4.728 0.693 7.088 1.00 25.00 H new ATOM 0 HA LEU A 13 2.561 1.401 5.372 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.962 1.731 4.868 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.201 -0.005 4.848 1.00 25.00 H new ATOM 0 HG LEU A 13 3.866 -0.247 2.859 1.00 25.00 H new ATOM 0 HD11 LEU A 13 2.905 1.621 1.612 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.131 1.399 3.199 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.299 2.719 2.956 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.289 1.145 1.310 1.00 25.00 H new ATOM 0 HD22 LEU A 13 5.772 2.153 2.695 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.258 0.442 2.627 1.00 25.00 H new ATOM 187 N VAL A 14 3.199 -1.785 5.900 1.00 25.00 N ATOM 188 CA VAL A 14 2.644 -3.132 5.785 1.00 25.00 C ATOM 189 C VAL A 14 1.262 -3.155 6.426 1.00 25.00 C ATOM 190 O VAL A 14 0.333 -3.709 5.867 1.00 25.00 O ATOM 191 CB VAL A 14 3.581 -4.174 6.455 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.002 -5.586 6.324 1.00 25.00 C ATOM 193 CG2 VAL A 14 4.989 -4.111 5.820 1.00 25.00 C ATOM 0 H VAL A 14 4.049 -1.727 6.460 1.00 25.00 H new ATOM 0 HA VAL A 14 2.558 -3.399 4.732 1.00 25.00 H new ATOM 0 HB VAL A 14 3.661 -3.934 7.515 1.00 25.00 H new ATOM 0 HG11 VAL A 14 3.674 -6.300 6.800 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.027 -5.626 6.810 1.00 25.00 H new ATOM 0 HG13 VAL A 14 2.893 -5.838 5.269 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.637 -4.846 6.298 1.00 25.00 H new ATOM 0 HG22 VAL A 14 4.918 -4.329 4.754 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.407 -3.114 5.959 1.00 25.00 H new ATOM 203 N ASP A 15 1.117 -2.486 7.560 1.00 25.00 N ATOM 204 CA ASP A 15 -0.187 -2.380 8.221 1.00 25.00 C ATOM 205 C ASP A 15 -1.205 -1.686 7.318 1.00 25.00 C ATOM 206 O ASP A 15 -2.294 -2.202 7.112 1.00 25.00 O ATOM 207 CB ASP A 15 -0.064 -1.625 9.540 1.00 25.00 C ATOM 208 CG ASP A 15 -1.381 -1.485 10.245 1.00 25.00 C ATOM 209 OD1 ASP A 15 -2.139 -0.584 10.068 1.00 25.00 O ATOM 210 OD2 ASP A 15 -1.623 -2.434 11.082 1.00 25.00 O ATOM 0 H ASP A 15 1.878 -2.009 8.044 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.537 -3.392 8.425 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.639 -2.147 10.190 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.351 -0.635 9.351 1.00 25.00 H new ATOM 215 N THR A 16 -0.841 -0.546 6.749 1.00 25.00 N ATOM 216 CA THR A 16 -1.744 0.172 5.848 1.00 25.00 C ATOM 217 C THR A 16 -2.098 -0.685 4.627 1.00 25.00 C ATOM 218 O THR A 16 -3.242 -0.722 4.209 1.00 25.00 O ATOM 219 CB THR A 16 -1.122 1.503 5.374 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.681 2.241 6.507 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.135 2.361 4.637 1.00 25.00 C ATOM 0 H THR A 16 0.064 -0.098 6.890 1.00 25.00 H new ATOM 0 HA THR A 16 -2.653 0.388 6.410 1.00 25.00 H new ATOM 0 HB THR A 16 -0.297 1.262 4.703 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.155 1.856 6.843 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.662 3.290 4.318 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.501 1.822 3.763 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.970 2.588 5.300 1.00 25.00 H new ATOM 229 N LEU A 17 -1.128 -1.394 4.069 1.00 25.00 N ATOM 230 CA LEU A 17 -1.386 -2.247 2.911 1.00 25.00 C ATOM 231 C LEU A 17 -2.356 -3.367 3.276 1.00 25.00 C ATOM 232 O LEU A 17 -3.260 -3.658 2.520 1.00 25.00 O ATOM 233 CB LEU A 17 -0.072 -2.822 2.375 1.00 25.00 C ATOM 234 CG LEU A 17 0.745 -1.833 1.521 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.214 -2.226 1.518 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.220 -1.792 0.082 1.00 25.00 C ATOM 0 H LEU A 17 -0.161 -1.398 4.394 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.844 -1.643 2.128 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.539 -3.150 3.216 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.292 -3.706 1.777 1.00 25.00 H new ATOM 0 HG LEU A 17 0.639 -0.841 1.960 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.779 -1.518 0.911 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.596 -2.214 2.539 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.322 -3.228 1.102 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.812 -1.087 -0.501 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.297 -2.785 -0.362 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.823 -1.475 0.084 1.00 25.00 H new ATOM 248 N GLN A 18 -2.211 -3.954 4.453 1.00 25.00 N ATOM 249 CA GLN A 18 -3.132 -5.001 4.889 1.00 25.00 C ATOM 250 C GLN A 18 -4.530 -4.420 5.146 1.00 25.00 C ATOM 251 O GLN A 18 -5.532 -5.052 4.867 1.00 25.00 O ATOM 252 CB GLN A 18 -2.602 -5.666 6.156 1.00 25.00 C ATOM 253 CG GLN A 18 -1.360 -6.516 5.906 1.00 25.00 C ATOM 254 CD GLN A 18 -0.698 -6.989 7.179 1.00 25.00 C ATOM 255 OE1 GLN A 18 -0.964 -6.499 8.258 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.190 -7.930 7.046 1.00 25.00 N ATOM 0 H GLN A 18 -1.473 -3.729 5.121 1.00 25.00 H new ATOM 0 HA GLN A 18 -3.208 -5.747 4.098 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.368 -4.898 6.893 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.384 -6.292 6.586 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.635 -7.382 5.304 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.643 -5.938 5.324 1.00 25.00 H new ATOM 0 HE21 GLN A 18 0.388 -8.318 6.124 1.00 25.00 H new ATOM 0 HE22 GLN A 18 0.689 -8.280 7.864 1.00 25.00 H new ATOM 265 N PHE A 19 -4.590 -3.200 5.650 1.00 25.00 N ATOM 266 CA PHE A 19 -5.866 -2.529 5.901 1.00 25.00 C ATOM 267 C PHE A 19 -6.617 -2.209 4.597 1.00 25.00 C ATOM 268 O PHE A 19 -7.821 -2.425 4.498 1.00 25.00 O ATOM 269 CB PHE A 19 -5.610 -1.235 6.686 1.00 25.00 C ATOM 270 CG PHE A 19 -6.860 -0.502 7.070 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.569 -0.864 8.229 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.336 0.561 6.280 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.744 -0.169 8.602 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.506 1.262 6.634 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.214 0.896 7.806 1.00 25.00 C ATOM 0 H PHE A 19 -3.769 -2.647 5.896 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.494 -3.205 6.481 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.048 -1.474 7.589 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.983 -0.575 6.086 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.214 -1.680 8.840 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.796 0.844 5.388 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.280 -0.454 9.495 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.861 2.073 6.016 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.109 1.430 8.088 1.00 25.00 H new ATOM 285 N VAL A 20 -5.913 -1.688 3.598 1.00 25.00 N ATOM 286 CA VAL A 20 -6.541 -1.291 2.330 1.00 25.00 C ATOM 287 C VAL A 20 -6.781 -2.497 1.417 1.00 25.00 C ATOM 288 O VAL A 20 -7.826 -2.606 0.762 1.00 25.00 O ATOM 289 CB VAL A 20 -5.652 -0.234 1.588 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.247 0.168 0.220 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.487 1.022 2.452 1.00 25.00 C ATOM 0 H VAL A 20 -4.906 -1.528 3.636 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.508 -0.848 2.569 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.682 -0.699 1.414 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.598 0.902 -0.258 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.327 -0.714 -0.415 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.237 0.600 0.367 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.868 1.748 1.925 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.466 1.458 2.651 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -5.010 0.755 3.395 1.00 25.00 H new ATOM 301 N CYS A 21 -5.810 -3.391 1.331 1.00 25.00 N ATOM 302 CA CYS A 21 -5.899 -4.511 0.400 1.00 25.00 C ATOM 303 C CYS A 21 -6.556 -5.751 0.984 1.00 25.00 C ATOM 304 O CYS A 21 -7.046 -6.607 0.240 1.00 25.00 O ATOM 305 CB CYS A 21 -4.504 -4.881 -0.102 1.00 25.00 C ATOM 306 SG CYS A 21 -3.573 -3.456 -0.755 1.00 25.00 S ATOM 0 H CYS A 21 -4.956 -3.367 1.888 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.536 -4.170 -0.416 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -3.939 -5.332 0.714 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.595 -5.636 -0.883 1.00 25.00 H new ATOM 0 HG CYS A 21 -2.402 -3.851 -1.158 1.00 25.00 H new ATOM 311 N GLY A 22 -6.556 -5.871 2.302 1.00 25.00 N ATOM 312 CA GLY A 22 -7.087 -7.056 2.946 1.00 25.00 C ATOM 313 C GLY A 22 -6.137 -8.222 2.745 1.00 25.00 C ATOM 314 O GLY A 22 -4.983 -8.044 2.332 1.00 25.00 O ATOM 0 H GLY A 22 -6.195 -5.164 2.942 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.228 -6.870 4.011 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.066 -7.298 2.532 1.00 25.00 H new ATOM 318 N ASP A 23 -6.626 -9.421 2.999 1.00 25.00 N ATOM 319 CA ASP A 23 -5.845 -10.656 2.863 1.00 25.00 C ATOM 320 C ASP A 23 -5.599 -11.046 1.397 1.00 25.00 C ATOM 321 O ASP A 23 -4.981 -12.058 1.100 1.00 25.00 O ATOM 322 CB ASP A 23 -6.553 -11.799 3.593 1.00 25.00 C ATOM 323 CG ASP A 23 -5.608 -12.927 3.982 1.00 25.00 C ATOM 324 OD1 ASP A 23 -6.028 -14.100 3.921 1.00 25.00 O ATOM 325 OD2 ASP A 23 -4.472 -12.622 4.423 1.00 25.00 O ATOM 0 H ASP A 23 -7.585 -9.577 3.309 1.00 25.00 H new ATOM 0 HA ASP A 23 -4.869 -10.470 3.312 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -7.033 -11.408 4.490 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -7.343 -12.197 2.956 1.00 25.00 H new ATOM 330 N ARG A 24 -6.093 -10.235 0.471 1.00 25.00 N ATOM 331 CA ARG A 24 -5.907 -10.494 -0.960 1.00 25.00 C ATOM 332 C ARG A 24 -4.447 -10.335 -1.369 1.00 25.00 C ATOM 333 O ARG A 24 -4.047 -10.795 -2.434 1.00 25.00 O ATOM 334 CB ARG A 24 -6.762 -9.530 -1.782 1.00 25.00 C ATOM 335 CG ARG A 24 -8.247 -9.625 -1.478 1.00 25.00 C ATOM 336 CD ARG A 24 -9.027 -8.636 -2.310 1.00 25.00 C ATOM 337 NE ARG A 24 -8.711 -7.252 -1.949 1.00 25.00 N ATOM 338 CZ ARG A 24 -9.119 -6.165 -2.594 1.00 25.00 C ATOM 339 NH1 ARG A 24 -9.870 -6.229 -3.664 1.00 25.00 N ATOM 340 NH2 ARG A 24 -8.759 -4.996 -2.151 1.00 25.00 N ATOM 0 H ARG A 24 -6.626 -9.391 0.680 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.213 -11.522 -1.152 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.426 -8.510 -1.596 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.603 -9.729 -2.842 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.601 -10.636 -1.680 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.419 -9.433 -0.419 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -8.807 -8.796 -3.366 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.095 -8.812 -2.177 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.124 -7.110 -1.127 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -10.161 -7.136 -4.029 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -10.164 -5.372 -4.133 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.172 -4.924 -1.320 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -9.064 -4.151 -2.635 1.00 25.00 H new