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= 0.124 USER MOD Single : A 16 THR OG1 : rot 74:sc= 0.861 USER MOD Single : A 18 GLN : amide:sc= -0.291 X(o=-0.29,f=-0.26) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.203 4.880 6.347 1.00 25.00 N ATOM 130 CA CYS A 9 7.378 4.027 6.228 1.00 25.00 C ATOM 131 C CYS A 9 7.610 3.282 7.540 1.00 25.00 C ATOM 132 O CYS A 9 6.764 3.312 8.421 1.00 25.00 O ATOM 133 CB CYS A 9 8.591 4.903 5.907 1.00 25.00 C ATOM 134 SG CYS A 9 9.828 4.074 4.861 1.00 25.00 S ATOM 0 HA CYS A 9 7.228 3.298 5.432 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.252 5.810 5.406 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.063 5.212 6.840 1.00 25.00 H new ATOM 0 HG CYS A 9 10.819 4.885 4.636 1.00 25.00 H new ATOM 139 N GLY A 10 8.759 2.629 7.674 1.00 25.00 N ATOM 140 CA GLY A 10 9.120 1.995 8.937 1.00 25.00 C ATOM 141 C GLY A 10 8.194 0.875 9.374 1.00 25.00 C ATOM 142 O GLY A 10 7.978 0.675 10.556 1.00 25.00 O ATOM 0 H GLY A 10 9.451 2.525 6.932 1.00 25.00 H new ATOM 0 HA2 GLY A 10 10.132 1.599 8.852 1.00 25.00 H new ATOM 0 HA3 GLY A 10 9.140 2.756 9.717 1.00 25.00 H new ATOM 146 N GLY A 11 7.612 0.167 8.417 1.00 25.00 N ATOM 147 CA GLY A 11 6.688 -0.913 8.738 1.00 25.00 C ATOM 148 C GLY A 11 5.238 -0.466 8.783 1.00 25.00 C ATOM 149 O GLY A 11 4.351 -1.253 8.498 1.00 25.00 O ATOM 0 H GLY A 11 7.761 0.318 7.419 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.794 -1.706 7.997 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.960 -1.340 9.703 1.00 25.00 H new ATOM 153 N GLU A 12 4.995 0.812 9.044 1.00 25.00 N ATOM 154 CA GLU A 12 3.625 1.346 9.053 1.00 25.00 C ATOM 155 C GLU A 12 3.022 1.230 7.653 1.00 25.00 C ATOM 156 O GLU A 12 1.822 1.071 7.481 1.00 25.00 O ATOM 157 CB GLU A 12 3.624 2.816 9.490 1.00 25.00 C ATOM 158 CG GLU A 12 4.213 3.071 10.882 1.00 25.00 C ATOM 159 CD GLU A 12 3.407 2.431 11.975 1.00 25.00 C ATOM 160 OE1 GLU A 12 2.230 2.272 11.927 1.00 25.00 O ATOM 161 OE2 GLU A 12 4.110 2.072 12.990 1.00 25.00 O ATOM 0 H GLU A 12 5.719 1.500 9.252 1.00 25.00 H new ATOM 0 HA GLU A 12 3.029 0.769 9.760 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.187 3.398 8.760 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.599 3.186 9.471 1.00 25.00 H new ATOM 0 HG2 GLU A 12 5.233 2.689 10.916 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.269 4.145 11.058 1.00 25.00 H new ATOM 168 N LEU A 13 3.885 1.266 6.649 1.00 25.00 N ATOM 169 CA LEU A 13 3.466 1.094 5.263 1.00 25.00 C ATOM 170 C LEU A 13 2.882 -0.301 5.036 1.00 25.00 C ATOM 171 O LEU A 13 1.899 -0.462 4.330 1.00 25.00 O ATOM 172 CB LEU A 13 4.673 1.317 4.343 1.00 25.00 C ATOM 173 CG LEU A 13 4.432 1.210 2.828 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.308 2.112 2.357 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.726 1.574 2.096 1.00 25.00 C ATOM 0 H LEU A 13 4.887 1.414 6.768 1.00 25.00 H new ATOM 0 HA LEU A 13 2.688 1.823 5.036 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.078 2.307 4.551 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.443 0.594 4.614 1.00 25.00 H new ATOM 0 HG LEU A 13 4.136 0.185 2.605 1.00 25.00 H new ATOM 0 HD11 LEU A 13 3.178 1.999 1.281 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.384 1.837 2.865 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.553 3.149 2.586 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.568 1.502 1.020 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.015 2.593 2.353 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.518 0.887 2.393 1.00 25.00 H new ATOM 187 N VAL A 14 3.493 -1.301 5.653 1.00 25.00 N ATOM 188 CA VAL A 14 3.050 -2.693 5.526 1.00 25.00 C ATOM 189 C VAL A 14 1.726 -2.872 6.265 1.00 25.00 C ATOM 190 O VAL A 14 0.827 -3.538 5.770 1.00 25.00 O ATOM 191 CB VAL A 14 4.124 -3.671 6.109 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.650 -5.122 6.067 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.436 -3.549 5.315 1.00 25.00 C ATOM 0 H VAL A 14 4.307 -1.178 6.255 1.00 25.00 H new ATOM 0 HA VAL A 14 2.914 -2.925 4.470 1.00 25.00 H new ATOM 0 HB VAL A 14 4.287 -3.391 7.150 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.423 -5.769 6.480 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.738 -5.224 6.656 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.449 -5.410 5.035 1.00 25.00 H new ATOM 0 HG21 VAL A 14 6.177 -4.234 5.729 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.254 -3.800 4.270 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.809 -2.527 5.383 1.00 25.00 H new ATOM 203 N ASP A 15 1.603 -2.243 7.424 1.00 25.00 N ATOM 204 CA ASP A 15 0.363 -2.297 8.206 1.00 25.00 C ATOM 205 C ASP A 15 -0.791 -1.699 7.400 1.00 25.00 C ATOM 206 O ASP A 15 -1.842 -2.318 7.227 1.00 25.00 O ATOM 207 CB ASP A 15 0.553 -1.514 9.508 1.00 25.00 C ATOM 208 CG ASP A 15 -0.656 -1.593 10.416 1.00 25.00 C ATOM 209 OD1 ASP A 15 -0.629 -2.400 11.368 1.00 25.00 O ATOM 210 OD2 ASP A 15 -1.613 -0.825 10.200 1.00 25.00 O ATOM 0 H ASP A 15 2.344 -1.687 7.850 1.00 25.00 H new ATOM 0 HA ASP A 15 0.126 -3.335 8.438 1.00 25.00 H new ATOM 0 HB2 ASP A 15 1.425 -1.900 10.036 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.759 -0.470 9.273 1.00 25.00 H new ATOM 215 N THR A 16 -0.556 -0.528 6.830 1.00 25.00 N ATOM 216 CA THR A 16 -1.562 0.133 6.000 1.00 25.00 C ATOM 217 C THR A 16 -1.911 -0.723 4.785 1.00 25.00 C ATOM 218 O THR A 16 -3.068 -0.830 4.410 1.00 25.00 O ATOM 219 CB THR A 16 -1.060 1.508 5.521 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.630 2.279 6.646 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.154 2.291 4.816 1.00 25.00 C ATOM 0 H THR A 16 0.319 -0.013 6.924 1.00 25.00 H new ATOM 0 HA THR A 16 -2.454 0.269 6.612 1.00 25.00 H new ATOM 0 HB THR A 16 -0.241 1.330 4.825 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.229 1.936 6.969 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.761 3.255 4.493 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.500 1.731 3.947 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.987 2.450 5.501 1.00 25.00 H new ATOM 229 N LEU A 17 -0.919 -1.355 4.177 1.00 25.00 N ATOM 230 CA LEU A 17 -1.164 -2.216 3.022 1.00 25.00 C ATOM 231 C LEU A 17 -2.050 -3.410 3.391 1.00 25.00 C ATOM 232 O LEU A 17 -2.919 -3.788 2.615 1.00 25.00 O ATOM 233 CB LEU A 17 0.160 -2.699 2.428 1.00 25.00 C ATOM 234 CG LEU A 17 0.795 -1.737 1.408 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.287 -1.983 1.277 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.142 -1.888 0.029 1.00 25.00 C ATOM 0 H LEU A 17 0.059 -1.291 4.459 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.694 -1.627 2.273 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.868 -2.865 3.240 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.004 -3.663 1.945 1.00 25.00 H new ATOM 0 HG LEU A 17 0.630 -0.725 1.777 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.708 -1.289 0.550 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.767 -1.831 2.244 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.459 -3.006 0.943 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.609 -1.197 -0.673 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.274 -2.910 -0.326 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.922 -1.664 0.104 1.00 25.00 H new ATOM 248 N GLN A 18 -1.878 -3.966 4.583 1.00 25.00 N ATOM 249 CA GLN A 18 -2.748 -5.055 5.040 1.00 25.00 C ATOM 250 C GLN A 18 -4.178 -4.543 5.188 1.00 25.00 C ATOM 251 O GLN A 18 -5.122 -5.182 4.730 1.00 25.00 O ATOM 252 CB GLN A 18 -2.281 -5.612 6.393 1.00 25.00 C ATOM 253 CG GLN A 18 -0.997 -6.412 6.327 1.00 25.00 C ATOM 254 CD GLN A 18 -0.495 -6.826 7.691 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.258 -7.110 8.592 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.802 -6.881 7.837 1.00 25.00 N ATOM 0 H GLN A 18 -1.155 -3.689 5.248 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.704 -5.852 4.298 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.143 -4.782 7.086 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.068 -6.244 6.804 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.159 -7.302 5.719 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.231 -5.820 5.827 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.414 -6.635 7.059 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.203 -7.170 8.729 1.00 25.00 H new ATOM 265 N PHE A 19 -4.329 -3.383 5.812 1.00 25.00 N ATOM 266 CA PHE A 19 -5.647 -2.792 6.043 1.00 25.00 C ATOM 267 C PHE A 19 -6.379 -2.437 4.745 1.00 25.00 C ATOM 268 O PHE A 19 -7.563 -2.718 4.597 1.00 25.00 O ATOM 269 CB PHE A 19 -5.488 -1.530 6.897 1.00 25.00 C ATOM 270 CG PHE A 19 -6.781 -0.808 7.153 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.120 0.333 6.399 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.673 -1.262 8.141 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.341 1.015 6.622 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.898 -0.589 8.376 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.233 0.550 7.612 1.00 25.00 C ATOM 0 H PHE A 19 -3.552 -2.827 6.170 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.252 -3.539 6.557 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.039 -1.802 7.852 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.795 -0.851 6.401 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -6.440 0.692 5.641 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -7.422 -2.133 8.727 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -8.589 1.888 6.036 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.574 -0.947 9.138 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.168 1.063 7.784 1.00 25.00 H new ATOM 285 N VAL A 20 -5.682 -1.800 3.816 1.00 25.00 N ATOM 286 CA VAL A 20 -6.296 -1.352 2.563 1.00 25.00 C ATOM 287 C VAL A 20 -6.620 -2.522 1.638 1.00 25.00 C ATOM 288 O VAL A 20 -7.660 -2.523 0.976 1.00 25.00 O ATOM 289 CB VAL A 20 -5.353 -0.341 1.820 1.00 25.00 C ATOM 290 CG1 VAL A 20 -5.893 0.030 0.429 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.209 0.943 2.643 1.00 25.00 C ATOM 0 H VAL A 20 -4.690 -1.579 3.901 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.231 -0.856 2.823 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.387 -0.831 1.701 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.211 0.731 -0.051 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -5.977 -0.870 -0.181 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -6.875 0.492 0.531 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.553 1.639 2.120 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.189 1.400 2.778 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.782 0.705 3.617 1.00 25.00 H new ATOM 301 N CYS A 21 -5.732 -3.500 1.554 1.00 25.00 N ATOM 302 CA CYS A 21 -5.920 -4.582 0.596 1.00 25.00 C ATOM 303 C CYS A 21 -6.773 -5.735 1.107 1.00 25.00 C ATOM 304 O CYS A 21 -7.462 -6.374 0.325 1.00 25.00 O ATOM 305 CB CYS A 21 -4.566 -5.098 0.133 1.00 25.00 C ATOM 306 SG CYS A 21 -3.561 -3.790 -0.645 1.00 25.00 S ATOM 0 H CYS A 21 -4.889 -3.569 2.124 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.476 -4.153 -0.238 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.026 -5.511 0.985 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.712 -5.912 -0.577 1.00 25.00 H new ATOM 0 HG CYS A 21 -2.418 -4.285 -1.018 1.00 25.00 H new ATOM 311 N GLY A 22 -6.754 -6.000 2.404 1.00 25.00 N ATOM 312 CA GLY A 22 -7.606 -7.042 2.950 1.00 25.00 C ATOM 313 C GLY A 22 -7.414 -8.424 2.339 1.00 25.00 C ATOM 314 O GLY A 22 -6.303 -8.955 2.279 1.00 25.00 O ATOM 0 H GLY A 22 -6.169 -5.518 3.086 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.428 -7.109 4.023 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.646 -6.745 2.817 1.00 25.00 H new ATOM 318 N ASP A 23 -8.524 -9.007 1.899 1.00 25.00 N ATOM 319 CA ASP A 23 -8.579 -10.390 1.399 1.00 25.00 C ATOM 320 C ASP A 23 -7.641 -10.731 0.243 1.00 25.00 C ATOM 321 O ASP A 23 -7.189 -11.866 0.119 1.00 25.00 O ATOM 322 CB ASP A 23 -10.017 -10.720 0.947 1.00 25.00 C ATOM 323 CG ASP A 23 -10.380 -10.082 -0.404 1.00 25.00 C ATOM 324 OD1 ASP A 23 -10.809 -10.828 -1.313 1.00 25.00 O ATOM 325 OD2 ASP A 23 -10.228 -8.851 -0.564 1.00 25.00 O ATOM 0 H ASP A 23 -9.426 -8.532 1.876 1.00 25.00 H new ATOM 0 HA ASP A 23 -8.245 -10.989 2.246 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -10.131 -11.802 0.875 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -10.719 -10.376 1.706 1.00 25.00 H new ATOM 330 N ARG A 24 -7.384 -9.771 -0.631 1.00 25.00 N ATOM 331 CA ARG A 24 -6.597 -10.042 -1.835 1.00 25.00 C ATOM 332 C ARG A 24 -5.095 -10.024 -1.610 1.00 25.00 C ATOM 333 O ARG A 24 -4.349 -10.509 -2.452 1.00 25.00 O ATOM 334 CB ARG A 24 -6.972 -9.060 -2.946 1.00 25.00 C ATOM 335 CG ARG A 24 -7.008 -7.610 -2.512 1.00 25.00 C ATOM 336 CD ARG A 24 -7.281 -6.695 -3.674 1.00 25.00 C ATOM 337 NE ARG A 24 -8.602 -6.954 -4.263 1.00 25.00 N ATOM 338 CZ ARG A 24 -8.892 -6.878 -5.556 1.00 25.00 C ATOM 339 NH1 ARG A 24 -7.990 -6.575 -6.460 1.00 25.00 N ATOM 340 NH2 ARG A 24 -10.112 -7.116 -5.946 1.00 25.00 N ATOM 0 H ARG A 24 -7.702 -8.806 -0.536 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.847 -11.061 -2.132 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.258 -9.165 -3.763 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -7.951 -9.333 -3.341 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -7.778 -7.475 -1.752 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -6.056 -7.343 -2.052 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -7.226 -5.658 -3.343 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -6.510 -6.829 -4.433 1.00 25.00 H new ATOM 0 HE ARG A 24 -9.357 -7.213 -3.627 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -7.028 -6.388 -6.178 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -8.251 -6.526 -7.445 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -10.829 -7.357 -5.261 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -10.351 -7.062 -6.936 1.00 25.00 H new