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 USER MOD Single : A 16 THR OG1 : rot 75:sc= 1.24 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.94,f=0) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.0832 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 7.004 3.605 5.810 1.00 25.00 N ATOM 130 CA CYS A 9 8.313 3.091 5.386 1.00 25.00 C ATOM 131 C CYS A 9 8.654 1.732 6.006 1.00 25.00 C ATOM 132 O CYS A 9 9.085 0.821 5.312 1.00 25.00 O ATOM 133 CB CYS A 9 9.396 4.109 5.762 1.00 25.00 C ATOM 134 SG CYS A 9 10.683 4.331 4.491 1.00 25.00 S ATOM 0 HA CYS A 9 8.270 2.945 4.307 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.923 5.071 5.956 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.869 3.793 6.692 1.00 25.00 H new ATOM 0 HG CYS A 9 11.549 5.210 4.899 1.00 25.00 H new ATOM 139 N GLY A 10 8.450 1.608 7.314 1.00 25.00 N ATOM 140 CA GLY A 10 8.733 0.356 8.007 1.00 25.00 C ATOM 141 C GLY A 10 7.561 -0.605 7.944 1.00 25.00 C ATOM 142 O GLY A 10 6.802 -0.592 6.983 1.00 25.00 O ATOM 0 H GLY A 10 8.092 2.353 7.912 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.611 -0.113 7.564 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.975 0.565 9.049 1.00 25.00 H new ATOM 146 N GLY A 11 7.374 -1.402 8.991 1.00 25.00 N ATOM 147 CA GLY A 11 6.262 -2.353 9.032 1.00 25.00 C ATOM 148 C GLY A 11 4.901 -1.693 8.887 1.00 25.00 C ATOM 149 O GLY A 11 3.973 -2.293 8.390 1.00 25.00 O ATOM 0 H GLY A 11 7.971 -1.411 9.818 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.390 -3.085 8.235 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.295 -2.899 9.975 1.00 25.00 H new ATOM 153 N GLU A 12 4.823 -0.417 9.225 1.00 25.00 N ATOM 154 CA GLU A 12 3.597 0.366 9.059 1.00 25.00 C ATOM 155 C GLU A 12 3.127 0.413 7.600 1.00 25.00 C ATOM 156 O GLU A 12 1.942 0.556 7.330 1.00 25.00 O ATOM 157 CB GLU A 12 3.834 1.779 9.574 1.00 25.00 C ATOM 158 CG GLU A 12 4.102 1.835 11.061 1.00 25.00 C ATOM 159 CD GLU A 12 4.591 3.181 11.506 1.00 25.00 C ATOM 160 OE1 GLU A 12 5.671 3.618 11.206 1.00 25.00 O ATOM 161 OE2 GLU A 12 3.750 3.822 12.252 1.00 25.00 O ATOM 0 H GLU A 12 5.602 0.109 9.621 1.00 25.00 H new ATOM 0 HA GLU A 12 2.809 -0.121 9.633 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.680 2.215 9.042 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.963 2.393 9.345 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.188 1.587 11.601 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.842 1.079 11.322 1.00 25.00 H new ATOM 168 N LEU A 13 4.051 0.279 6.660 1.00 25.00 N ATOM 169 CA LEU A 13 3.694 0.233 5.244 1.00 25.00 C ATOM 170 C LEU A 13 2.948 -1.063 4.956 1.00 25.00 C ATOM 171 O LEU A 13 1.930 -1.065 4.278 1.00 25.00 O ATOM 172 CB LEU A 13 4.957 0.320 4.372 1.00 25.00 C ATOM 173 CG LEU A 13 4.764 0.271 2.847 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.811 1.350 2.320 1.00 25.00 C ATOM 175 CD2 LEU A 13 6.129 0.428 2.177 1.00 25.00 C ATOM 0 H LEU A 13 5.050 0.200 6.848 1.00 25.00 H new ATOM 0 HA LEU A 13 3.053 1.082 5.007 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.473 1.248 4.617 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.620 -0.498 4.655 1.00 25.00 H new ATOM 0 HG LEU A 13 4.309 -0.690 2.607 1.00 25.00 H new ATOM 0 HD11 LEU A 13 3.720 1.258 1.238 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.830 1.224 2.778 1.00 25.00 H new ATOM 0 HD13 LEU A 13 4.204 2.336 2.569 1.00 25.00 H new ATOM 0 HD21 LEU A 13 6.009 0.395 1.094 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.568 1.383 2.465 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.785 -0.383 2.494 1.00 25.00 H new ATOM 187 N VAL A 14 3.449 -2.154 5.515 1.00 25.00 N ATOM 188 CA VAL A 14 2.841 -3.476 5.358 1.00 25.00 C ATOM 189 C VAL A 14 1.463 -3.462 6.022 1.00 25.00 C ATOM 190 O VAL A 14 0.498 -4.000 5.483 1.00 25.00 O ATOM 191 CB VAL A 14 3.757 -4.570 6.010 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.199 -5.976 5.809 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.174 -4.501 5.413 1.00 25.00 C ATOM 0 H VAL A 14 4.290 -2.153 6.092 1.00 25.00 H new ATOM 0 HA VAL A 14 2.732 -3.714 4.300 1.00 25.00 H new ATOM 0 HB VAL A 14 3.790 -4.365 7.080 1.00 25.00 H new ATOM 0 HG11 VAL A 14 3.865 -6.702 6.276 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.211 -6.044 6.264 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.122 -6.188 4.743 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.800 -5.265 5.873 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.124 -4.672 4.338 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.602 -3.517 5.605 1.00 25.00 H new ATOM 203 N ASP A 15 1.367 -2.805 7.167 1.00 25.00 N ATOM 204 CA ASP A 15 0.104 -2.690 7.900 1.00 25.00 C ATOM 205 C ASP A 15 -0.925 -1.904 7.083 1.00 25.00 C ATOM 206 O ASP A 15 -2.081 -2.302 6.963 1.00 25.00 O ATOM 207 CB ASP A 15 0.325 -1.976 9.241 1.00 25.00 C ATOM 208 CG ASP A 15 1.308 -2.707 10.146 1.00 25.00 C ATOM 209 OD1 ASP A 15 1.391 -3.952 10.077 1.00 25.00 O ATOM 210 OD2 ASP A 15 2.024 -2.019 10.913 1.00 25.00 O ATOM 0 H ASP A 15 2.154 -2.337 7.617 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.270 -3.698 8.080 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.693 -0.967 9.054 1.00 25.00 H new ATOM 0 HB3 ASP A 15 -0.631 -1.877 9.756 1.00 25.00 H new ATOM 215 N THR A 16 -0.502 -0.795 6.490 1.00 25.00 N ATOM 216 CA THR A 16 -1.402 0.021 5.677 1.00 25.00 C ATOM 217 C THR A 16 -1.827 -0.744 4.424 1.00 25.00 C ATOM 218 O THR A 16 -2.978 -0.674 4.005 1.00 25.00 O ATOM 219 CB THR A 16 -0.730 1.351 5.276 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.237 1.999 6.450 1.00 25.00 O ATOM 221 CG2 THR A 16 -1.718 2.297 4.616 1.00 25.00 C ATOM 0 H THR A 16 0.452 -0.439 6.554 1.00 25.00 H new ATOM 0 HA THR A 16 -2.285 0.246 6.275 1.00 25.00 H new ATOM 0 HB THR A 16 0.072 1.119 4.576 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.577 1.547 6.755 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.211 3.223 4.347 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.123 1.831 3.718 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.530 2.516 5.309 1.00 25.00 H new ATOM 229 N LEU A 17 -0.919 -1.516 3.849 1.00 25.00 N ATOM 230 CA LEU A 17 -1.251 -2.329 2.680 1.00 25.00 C ATOM 231 C LEU A 17 -2.311 -3.377 3.042 1.00 25.00 C ATOM 232 O LEU A 17 -3.237 -3.605 2.266 1.00 25.00 O ATOM 233 CB LEU A 17 0.015 -2.989 2.123 1.00 25.00 C ATOM 234 CG LEU A 17 0.898 -2.078 1.251 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.355 -2.515 1.275 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.408 -2.085 -0.196 1.00 25.00 C ATOM 0 H LEU A 17 0.047 -1.600 4.166 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.668 -1.686 1.905 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.612 -3.356 2.958 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.277 -3.858 1.533 1.00 25.00 H new ATOM 0 HG LEU A 17 0.826 -1.073 1.666 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.946 -1.847 0.648 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.729 -2.477 2.298 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.436 -3.534 0.896 1.00 25.00 H new ATOM 0 HD21 LEU A 17 1.043 -1.436 -0.798 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.450 -3.101 -0.589 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.620 -1.723 -0.234 1.00 25.00 H new ATOM 248 N GLN A 18 -2.231 -3.947 4.239 1.00 25.00 N ATOM 249 CA GLN A 18 -3.262 -4.885 4.713 1.00 25.00 C ATOM 250 C GLN A 18 -4.595 -4.176 4.910 1.00 25.00 C ATOM 251 O GLN A 18 -5.640 -4.736 4.632 1.00 25.00 O ATOM 252 CB GLN A 18 -2.864 -5.516 6.051 1.00 25.00 C ATOM 253 CG GLN A 18 -1.766 -6.529 5.951 1.00 25.00 C ATOM 254 CD GLN A 18 -1.250 -6.935 7.297 1.00 25.00 C ATOM 255 OE1 GLN A 18 -0.039 -6.559 7.569 1.00 25.00 O flip ATOM 256 NE2 GLN A 18 -1.932 -7.566 8.084 1.00 25.00 N flip ATOM 0 H GLN A 18 -1.472 -3.783 4.900 1.00 25.00 H new ATOM 0 HA GLN A 18 -3.357 -5.658 3.951 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.552 -4.726 6.734 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.741 -5.990 6.491 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -2.133 -7.409 5.423 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.948 -6.119 5.358 1.00 25.00 H new ATOM 0 HE21 GLN A 18 -2.880 -7.842 7.830 1.00 25.00 H new ATOM 0 HE22 GLN A 18 -1.555 -7.818 8.997 1.00 25.00 H new ATOM 265 N PHE A 19 -4.566 -2.947 5.399 1.00 25.00 N ATOM 266 CA PHE A 19 -5.800 -2.195 5.618 1.00 25.00 C ATOM 267 C PHE A 19 -6.511 -1.861 4.304 1.00 25.00 C ATOM 268 O PHE A 19 -7.720 -2.039 4.184 1.00 25.00 O ATOM 269 CB PHE A 19 -5.487 -0.898 6.374 1.00 25.00 C ATOM 270 CG PHE A 19 -6.686 -0.010 6.564 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.682 -0.339 7.499 1.00 25.00 C ATOM 272 CD2 PHE A 19 -6.828 1.164 5.797 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.822 0.490 7.667 1.00 25.00 C ATOM 274 CE2 PHE A 19 -7.959 2.001 5.954 1.00 25.00 C ATOM 275 CZ PHE A 19 -8.960 1.660 6.887 1.00 25.00 C ATOM 0 H PHE A 19 -3.712 -2.449 5.651 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.468 -2.823 6.207 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.071 -1.147 7.350 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.719 -0.347 5.831 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.579 -1.233 8.097 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.064 1.428 5.080 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.581 0.227 8.389 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.055 2.898 5.361 1.00 25.00 H new ATOM 0 HZ PHE A 19 -9.829 2.291 7.005 1.00 25.00 H new ATOM 285 N VAL A 20 -5.772 -1.349 3.332 1.00 25.00 N ATOM 286 CA VAL A 20 -6.372 -0.870 2.083 1.00 25.00 C ATOM 287 C VAL A 20 -6.740 -2.003 1.117 1.00 25.00 C ATOM 288 O VAL A 20 -7.775 -1.951 0.455 1.00 25.00 O ATOM 289 CB VAL A 20 -5.410 0.137 1.387 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.009 0.677 0.086 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.116 1.316 2.334 1.00 25.00 C ATOM 0 H VAL A 20 -4.758 -1.252 3.378 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.305 -0.374 2.350 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.488 -0.394 1.148 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.311 1.377 -0.373 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.197 -0.150 -0.599 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -6.947 1.189 0.302 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.442 2.018 1.843 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.048 1.822 2.585 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.649 0.943 3.246 1.00 25.00 H new ATOM 301 N CYS A 21 -5.906 -3.028 1.032 1.00 25.00 N ATOM 302 CA CYS A 21 -6.167 -4.147 0.119 1.00 25.00 C ATOM 303 C CYS A 21 -7.001 -5.231 0.811 1.00 25.00 C ATOM 304 O CYS A 21 -7.590 -6.113 0.171 1.00 25.00 O ATOM 305 CB CYS A 21 -4.830 -4.724 -0.348 1.00 25.00 C ATOM 306 SG CYS A 21 -4.941 -6.137 -1.487 1.00 25.00 S ATOM 0 H CYS A 21 -5.048 -3.115 1.576 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.735 -3.787 -0.739 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.262 -3.931 -0.835 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.261 -5.031 0.529 1.00 25.00 H new ATOM 0 HG CYS A 21 -3.744 -6.530 -1.808 1.00 25.00 H new ATOM 311 N GLY A 22 -7.044 -5.177 2.130 1.00 25.00 N ATOM 312 CA GLY A 22 -7.732 -6.198 2.891 1.00 25.00 C ATOM 313 C GLY A 22 -6.880 -7.451 2.956 1.00 25.00 C ATOM 314 O GLY A 22 -5.724 -7.472 2.539 1.00 25.00 O ATOM 0 H GLY A 22 -6.613 -4.442 2.691 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.940 -5.836 3.898 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.693 -6.424 2.429 1.00 25.00 H new ATOM 318 N ASP A 23 -7.480 -8.527 3.440 1.00 25.00 N ATOM 319 CA ASP A 23 -6.800 -9.824 3.577 1.00 25.00 C ATOM 320 C ASP A 23 -6.443 -10.503 2.238 1.00 25.00 C ATOM 321 O ASP A 23 -6.035 -11.652 2.218 1.00 25.00 O ATOM 322 CB ASP A 23 -7.637 -10.778 4.437 1.00 25.00 C ATOM 323 CG ASP A 23 -6.792 -11.803 5.148 1.00 25.00 C ATOM 324 OD1 ASP A 23 -5.637 -11.646 5.400 1.00 25.00 O ATOM 325 OD2 ASP A 23 -7.450 -12.866 5.493 1.00 25.00 O ATOM 0 H ASP A 23 -8.451 -8.535 3.751 1.00 25.00 H new ATOM 0 HA ASP A 23 -5.851 -9.604 4.065 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.199 -10.202 5.172 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -8.366 -11.287 3.806 1.00 25.00 H new ATOM 330 N ARG A 24 -6.709 -9.835 1.119 1.00 25.00 N ATOM 331 CA ARG A 24 -6.456 -10.388 -0.215 1.00 25.00 C ATOM 332 C ARG A 24 -4.972 -10.650 -0.466 1.00 25.00 C ATOM 333 O ARG A 24 -4.622 -11.471 -1.307 1.00 25.00 O ATOM 334 CB ARG A 24 -6.930 -9.380 -1.267 1.00 25.00 C ATOM 335 CG ARG A 24 -8.416 -9.426 -1.631 1.00 25.00 C ATOM 336 CD ARG A 24 -9.380 -9.076 -0.493 1.00 25.00 C ATOM 337 NE ARG A 24 -9.760 -10.270 0.289 1.00 25.00 N ATOM 338 CZ ARG A 24 -10.712 -10.310 1.212 1.00 25.00 C ATOM 339 NH1 ARG A 24 -11.418 -9.253 1.535 1.00 25.00 N ATOM 340 NH2 ARG A 24 -10.955 -11.436 1.822 1.00 25.00 N ATOM 0 H ARG A 24 -7.106 -8.895 1.108 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.992 -11.335 -0.280 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.697 -8.377 -0.909 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.350 -9.537 -2.177 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.592 -8.739 -2.458 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.654 -10.427 -1.992 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -8.914 -8.343 0.166 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.276 -8.611 -0.905 1.00 25.00 H new ATOM 0 HE ARG A 24 -9.249 -11.133 0.104 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -11.243 -8.362 1.071 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -12.142 -9.322 2.250 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -10.416 -12.270 1.587 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -11.684 -11.483 2.534 1.00 25.00 H new