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= 0.0239 USER MOD Single : A 16 THR OG1 : rot 73:sc= 0.613 USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 21 CYS SG : rot 88:sc= 0.00912 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.067 4.722 6.413 1.00 25.00 N ATOM 130 CA CYS A 9 7.345 4.028 6.373 1.00 25.00 C ATOM 131 C CYS A 9 7.494 3.295 7.698 1.00 25.00 C ATOM 132 O CYS A 9 6.560 3.275 8.488 1.00 25.00 O ATOM 133 CB CYS A 9 8.481 5.039 6.180 1.00 25.00 C ATOM 134 SG CYS A 9 9.888 4.374 5.233 1.00 25.00 S ATOM 0 HA CYS A 9 7.387 3.324 5.542 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.091 5.919 5.668 1.00 25.00 H new ATOM 0 HB3 CYS A 9 8.834 5.369 7.157 1.00 25.00 H new ATOM 0 HG CYS A 9 10.802 5.290 5.113 1.00 25.00 H new ATOM 139 N GLY A 10 8.657 2.707 7.947 1.00 25.00 N ATOM 140 CA GLY A 10 8.917 2.082 9.242 1.00 25.00 C ATOM 141 C GLY A 10 7.983 0.937 9.588 1.00 25.00 C ATOM 142 O GLY A 10 7.666 0.722 10.746 1.00 25.00 O ATOM 0 H GLY A 10 9.427 2.648 7.281 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.943 1.713 9.254 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.843 2.842 10.019 1.00 25.00 H new ATOM 146 N GLY A 11 7.509 0.221 8.580 1.00 25.00 N ATOM 147 CA GLY A 11 6.591 -0.887 8.809 1.00 25.00 C ATOM 148 C GLY A 11 5.129 -0.483 8.836 1.00 25.00 C ATOM 149 O GLY A 11 4.274 -1.284 8.491 1.00 25.00 O ATOM 0 H GLY A 11 7.742 0.385 7.601 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.737 -1.633 8.028 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.843 -1.364 9.756 1.00 25.00 H new ATOM 153 N GLU A 12 4.829 0.766 9.167 1.00 25.00 N ATOM 154 CA GLU A 12 3.438 1.242 9.191 1.00 25.00 C ATOM 155 C GLU A 12 2.843 1.221 7.783 1.00 25.00 C ATOM 156 O GLU A 12 1.648 1.039 7.597 1.00 25.00 O ATOM 157 CB GLU A 12 3.372 2.660 9.757 1.00 25.00 C ATOM 158 CG GLU A 12 3.870 2.767 11.192 1.00 25.00 C ATOM 159 CD GLU A 12 3.751 4.161 11.735 1.00 25.00 C ATOM 160 OE1 GLU A 12 4.239 5.123 11.215 1.00 25.00 O ATOM 161 OE2 GLU A 12 3.062 4.234 12.816 1.00 25.00 O ATOM 0 H GLU A 12 5.521 1.470 9.423 1.00 25.00 H new ATOM 0 HA GLU A 12 2.859 0.576 9.831 1.00 25.00 H new ATOM 0 HB2 GLU A 12 3.964 3.322 9.125 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.342 3.013 9.711 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.301 2.084 11.823 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.912 2.450 11.237 1.00 25.00 H new ATOM 168 N LEU A 13 3.706 1.348 6.787 1.00 25.00 N ATOM 169 CA LEU A 13 3.288 1.241 5.392 1.00 25.00 C ATOM 170 C LEU A 13 2.705 -0.155 5.119 1.00 25.00 C ATOM 171 O LEU A 13 1.728 -0.301 4.403 1.00 25.00 O ATOM 172 CB LEU A 13 4.504 1.463 4.480 1.00 25.00 C ATOM 173 CG LEU A 13 4.281 1.324 2.965 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.119 2.166 2.461 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.569 1.731 2.248 1.00 25.00 C ATOM 0 H LEU A 13 4.702 1.526 6.916 1.00 25.00 H new ATOM 0 HA LEU A 13 2.526 1.994 5.191 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.894 2.462 4.674 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.280 0.756 4.773 1.00 25.00 H new ATOM 0 HG LEU A 13 4.026 0.285 2.754 1.00 25.00 H new ATOM 0 HD11 LEU A 13 3.009 2.028 1.385 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.202 1.857 2.962 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.312 3.217 2.674 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.430 1.639 1.171 1.00 25.00 H new ATOM 0 HD22 LEU A 13 5.812 2.764 2.496 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.384 1.080 2.566 1.00 25.00 H new ATOM 187 N VAL A 14 3.329 -1.174 5.693 1.00 25.00 N ATOM 188 CA VAL A 14 2.911 -2.564 5.493 1.00 25.00 C ATOM 189 C VAL A 14 1.602 -2.826 6.231 1.00 25.00 C ATOM 190 O VAL A 14 0.733 -3.530 5.728 1.00 25.00 O ATOM 191 CB VAL A 14 4.018 -3.552 5.984 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.575 -5.003 5.829 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.315 -3.329 5.184 1.00 25.00 C ATOM 0 H VAL A 14 4.136 -1.067 6.308 1.00 25.00 H new ATOM 0 HA VAL A 14 2.756 -2.729 4.427 1.00 25.00 H new ATOM 0 HB VAL A 14 4.195 -3.355 7.041 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.367 -5.665 6.179 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.673 -5.173 6.418 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.367 -5.210 4.779 1.00 25.00 H new ATOM 0 HG21 VAL A 14 6.081 -4.022 5.533 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.124 -3.503 4.125 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.659 -2.305 5.327 1.00 25.00 H new ATOM 203 N ASP A 15 1.445 -2.216 7.396 1.00 25.00 N ATOM 204 CA ASP A 15 0.196 -2.324 8.154 1.00 25.00 C ATOM 205 C ASP A 15 -0.947 -1.730 7.334 1.00 25.00 C ATOM 206 O ASP A 15 -1.991 -2.348 7.150 1.00 25.00 O ATOM 207 CB ASP A 15 0.333 -1.578 9.480 1.00 25.00 C ATOM 208 CG ASP A 15 -0.883 -1.742 10.363 1.00 25.00 C ATOM 209 OD1 ASP A 15 -1.770 -0.867 10.317 1.00 25.00 O ATOM 210 OD2 ASP A 15 -0.933 -2.724 11.127 1.00 25.00 O ATOM 0 H ASP A 15 2.161 -1.642 7.841 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.018 -3.373 8.360 1.00 25.00 H new ATOM 0 HB2 ASP A 15 1.214 -1.942 10.009 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.495 -0.518 9.282 1.00 25.00 H new ATOM 215 N THR A 16 -0.703 -0.566 6.752 1.00 25.00 N ATOM 216 CA THR A 16 -1.692 0.078 5.891 1.00 25.00 C ATOM 217 C THR A 16 -1.986 -0.774 4.658 1.00 25.00 C ATOM 218 O THR A 16 -3.130 -0.898 4.250 1.00 25.00 O ATOM 219 CB THR A 16 -1.210 1.467 5.436 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.839 2.240 6.582 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.309 2.219 4.692 1.00 25.00 C ATOM 0 H THR A 16 0.168 -0.046 6.858 1.00 25.00 H new ATOM 0 HA THR A 16 -2.604 0.188 6.478 1.00 25.00 H new ATOM 0 HB THR A 16 -0.360 1.324 4.768 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.005 1.901 6.946 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.937 3.196 4.384 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.607 1.650 3.811 1.00 25.00 H new ATOM 0 HG23 THR A 16 -3.169 2.349 5.348 1.00 25.00 H new ATOM 229 N LEU A 17 -0.967 -1.386 4.073 1.00 25.00 N ATOM 230 CA LEU A 17 -1.170 -2.252 2.907 1.00 25.00 C ATOM 231 C LEU A 17 -2.069 -3.434 3.269 1.00 25.00 C ATOM 232 O LEU A 17 -2.942 -3.807 2.491 1.00 25.00 O ATOM 233 CB LEU A 17 0.177 -2.752 2.371 1.00 25.00 C ATOM 234 CG LEU A 17 0.910 -1.772 1.437 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.408 -2.057 1.424 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.367 -1.867 0.004 1.00 25.00 C ATOM 0 H LEU A 17 0.003 -1.304 4.378 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.660 -1.670 2.127 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.826 -2.978 3.217 1.00 25.00 H new ATOM 0 HB3 LEU A 17 0.013 -3.687 1.835 1.00 25.00 H new ATOM 0 HG LEU A 17 0.737 -0.766 1.818 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.907 -1.353 0.758 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.808 -1.948 2.432 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.582 -3.074 1.073 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.902 -1.164 -0.635 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.509 -2.880 -0.372 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.696 -1.624 0.001 1.00 25.00 H new ATOM 248 N GLN A 18 -1.912 -3.984 4.465 1.00 25.00 N ATOM 249 CA GLN A 18 -2.794 -5.062 4.919 1.00 25.00 C ATOM 250 C GLN A 18 -4.213 -4.547 5.132 1.00 25.00 C ATOM 251 O GLN A 18 -5.167 -5.223 4.788 1.00 25.00 O ATOM 252 CB GLN A 18 -2.286 -5.680 6.221 1.00 25.00 C ATOM 253 CG GLN A 18 -1.043 -6.521 6.037 1.00 25.00 C ATOM 254 CD GLN A 18 -0.521 -7.071 7.340 1.00 25.00 C ATOM 255 OE1 GLN A 18 0.721 -6.799 7.621 1.00 25.00 O flip ATOM 256 NE2 GLN A 18 -1.218 -7.746 8.072 1.00 25.00 N flip ATOM 0 H GLN A 18 -1.193 -3.709 5.135 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.798 -5.826 4.141 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.076 -4.884 6.935 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.073 -6.297 6.654 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.263 -7.346 5.360 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.267 -5.919 5.564 1.00 25.00 H new ATOM 0 HE21 GLN A 18 -2.187 -7.938 7.819 1.00 25.00 H new ATOM 0 HE22 GLN A 18 -0.834 -8.120 8.940 1.00 25.00 H new ATOM 265 N PHE A 19 -4.359 -3.350 5.675 1.00 25.00 N ATOM 266 CA PHE A 19 -5.686 -2.781 5.904 1.00 25.00 C ATOM 267 C PHE A 19 -6.433 -2.472 4.597 1.00 25.00 C ATOM 268 O PHE A 19 -7.612 -2.788 4.456 1.00 25.00 O ATOM 269 CB PHE A 19 -5.562 -1.497 6.730 1.00 25.00 C ATOM 270 CG PHE A 19 -6.884 -0.863 7.058 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.647 -1.323 8.147 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.384 0.194 6.273 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.900 -0.737 8.452 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.633 0.787 6.568 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.395 0.317 7.657 1.00 25.00 C ATOM 0 H PHE A 19 -3.584 -2.753 5.965 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.265 -3.530 6.443 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.036 -1.721 7.658 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.951 -0.780 6.182 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.273 -2.132 8.757 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.806 0.556 5.435 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.475 -1.097 9.292 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.003 1.599 5.960 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.353 0.762 7.881 1.00 25.00 H new ATOM 285 N VAL A 20 -5.754 -1.833 3.657 1.00 25.00 N ATOM 286 CA VAL A 20 -6.380 -1.412 2.399 1.00 25.00 C ATOM 287 C VAL A 20 -6.678 -2.605 1.489 1.00 25.00 C ATOM 288 O VAL A 20 -7.737 -2.665 0.860 1.00 25.00 O ATOM 289 CB VAL A 20 -5.460 -0.388 1.643 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.043 -0.001 0.274 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.289 0.887 2.482 1.00 25.00 C ATOM 0 H VAL A 20 -4.766 -1.591 3.736 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.326 -0.932 2.652 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.496 -0.873 1.488 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.377 0.709 -0.217 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.143 -0.893 -0.344 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.023 0.456 0.412 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.649 1.590 1.949 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.264 1.342 2.655 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.832 0.634 3.439 1.00 25.00 H new ATOM 301 N CYS A 21 -5.746 -3.540 1.393 1.00 25.00 N ATOM 302 CA CYS A 21 -5.903 -4.661 0.467 1.00 25.00 C ATOM 303 C CYS A 21 -6.599 -5.867 1.094 1.00 25.00 C ATOM 304 O CYS A 21 -7.233 -6.666 0.399 1.00 25.00 O ATOM 305 CB CYS A 21 -4.533 -5.071 -0.055 1.00 25.00 C ATOM 306 SG CYS A 21 -3.582 -3.659 -0.712 1.00 25.00 S ATOM 0 H CYS A 21 -4.882 -3.550 1.935 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.543 -4.321 -0.347 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -3.968 -5.542 0.749 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.656 -5.818 -0.839 1.00 25.00 H new ATOM 0 HG CYS A 21 -2.917 -3.097 0.253 1.00 25.00 H new ATOM 311 N GLY A 22 -6.484 -6.001 2.404 1.00 25.00 N ATOM 312 CA GLY A 22 -7.115 -7.104 3.105 1.00 25.00 C ATOM 313 C GLY A 22 -6.601 -8.465 2.677 1.00 25.00 C ATOM 314 O GLY A 22 -5.438 -8.642 2.309 1.00 25.00 O ATOM 0 H GLY A 22 -5.961 -5.361 3.002 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -6.953 -6.984 4.176 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.191 -7.062 2.938 1.00 25.00 H new ATOM 318 N ASP A 23 -7.518 -9.419 2.692 1.00 25.00 N ATOM 319 CA ASP A 23 -7.263 -10.819 2.328 1.00 25.00 C ATOM 320 C ASP A 23 -6.721 -11.003 0.903 1.00 25.00 C ATOM 321 O ASP A 23 -6.158 -12.034 0.567 1.00 25.00 O ATOM 322 CB ASP A 23 -8.593 -11.571 2.447 1.00 25.00 C ATOM 323 CG ASP A 23 -8.457 -13.054 2.170 1.00 25.00 C ATOM 324 OD1 ASP A 23 -7.804 -13.759 2.963 1.00 25.00 O ATOM 325 OD2 ASP A 23 -9.091 -13.524 1.192 1.00 25.00 O ATOM 0 H ASP A 23 -8.486 -9.246 2.963 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.495 -11.201 3.000 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.997 -11.429 3.449 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.312 -11.140 1.750 1.00 25.00 H new ATOM 330 N ARG A 24 -6.885 -9.990 0.060 1.00 25.00 N ATOM 331 CA ARG A 24 -6.447 -10.088 -1.332 1.00 25.00 C ATOM 332 C ARG A 24 -4.934 -10.121 -1.461 1.00 25.00 C ATOM 333 O ARG A 24 -4.412 -10.603 -2.462 1.00 25.00 O ATOM 334 CB ARG A 24 -6.997 -8.910 -2.146 1.00 25.00 C ATOM 335 CG ARG A 24 -8.506 -8.654 -1.963 1.00 25.00 C ATOM 336 CD ARG A 24 -9.350 -9.907 -2.173 1.00 25.00 C ATOM 337 NE ARG A 24 -9.161 -10.463 -3.519 1.00 25.00 N ATOM 338 CZ ARG A 24 -9.496 -11.692 -3.891 1.00 25.00 C ATOM 339 NH1 ARG A 24 -10.010 -12.565 -3.057 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.309 -12.043 -5.130 1.00 25.00 N ATOM 0 H ARG A 24 -7.313 -9.099 0.310 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.838 -11.028 -1.721 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.452 -8.008 -1.869 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.798 -9.091 -3.202 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.685 -8.266 -0.960 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.827 -7.884 -2.665 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.083 -10.656 -1.428 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.403 -9.668 -2.021 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.739 -9.857 -4.223 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -10.166 -12.309 -2.082 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -10.254 -13.500 -3.384 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.912 -11.378 -5.794 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -9.559 -12.983 -5.437 1.00 25.00 H new