USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 110 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= -5.13! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -52:sc= -0.0657 USER MOD ----------------------------------------------------------------- ATOM 132 N PRO A 10 -5.106 -1.328 -5.374 1.00 0.00 N ATOM 133 CA PRO A 10 -4.497 -1.378 -6.705 1.00 0.00 C ATOM 134 C PRO A 10 -3.331 -0.405 -6.861 1.00 0.00 C ATOM 135 O PRO A 10 -3.336 0.689 -6.295 1.00 0.00 O ATOM 136 CB PRO A 10 -5.649 -0.988 -7.628 1.00 0.00 C ATOM 137 CG PRO A 10 -6.867 -1.463 -6.917 1.00 0.00 C ATOM 138 CD PRO A 10 -6.584 -1.294 -5.448 1.00 0.00 C ATOM 0 HA PRO A 10 -4.068 -2.357 -6.918 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.679 0.089 -7.793 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.551 -1.458 -8.607 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.742 -0.885 -7.214 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.077 -2.506 -7.156 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.983 -0.354 -5.068 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.034 -2.093 -4.858 1.00 0.00 H new ATOM 146 N GLY A 11 -2.344 -0.810 -7.654 1.00 0.00 N ATOM 147 CA GLY A 11 -1.181 0.038 -7.907 1.00 0.00 C ATOM 148 C GLY A 11 -0.164 0.073 -6.778 1.00 0.00 C ATOM 149 O GLY A 11 0.984 0.457 -7.001 1.00 0.00 O ATOM 0 H GLY A 11 -2.324 -1.712 -8.130 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.685 -0.309 -8.814 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.524 1.054 -8.100 1.00 0.00 H new ATOM 153 N CYS A 12 -0.567 -0.290 -5.564 1.00 0.00 N ATOM 154 CA CYS A 12 0.349 -0.247 -4.430 1.00 0.00 C ATOM 155 C CYS A 12 1.633 -1.013 -4.680 1.00 0.00 C ATOM 156 O CYS A 12 1.649 -2.235 -4.825 1.00 0.00 O ATOM 157 CB CYS A 12 -0.307 -0.858 -3.214 1.00 0.00 C ATOM 158 SG CYS A 12 0.697 -0.823 -1.693 1.00 0.00 S ATOM 0 H CYS A 12 -1.509 -0.613 -5.342 1.00 0.00 H new ATOM 0 HA CYS A 12 0.590 0.805 -4.276 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.244 -0.334 -3.024 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.561 -1.894 -3.439 1.00 0.00 H new ATOM 163 N SER A 13 2.701 -0.258 -4.646 1.00 0.00 N ATOM 164 CA SER A 13 4.051 -0.774 -4.779 1.00 0.00 C ATOM 165 C SER A 13 4.347 -1.808 -3.700 1.00 0.00 C ATOM 166 O SER A 13 4.084 -1.568 -2.522 1.00 0.00 O ATOM 167 CB SER A 13 5.065 0.365 -4.719 1.00 0.00 C ATOM 168 OG SER A 13 6.390 -0.131 -4.677 1.00 0.00 O ATOM 0 H SER A 13 2.662 0.754 -4.523 1.00 0.00 H new ATOM 0 HA SER A 13 4.134 -1.263 -5.749 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.943 1.010 -5.589 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.875 0.978 -3.838 1.00 0.00 H new ATOM 0 HG SER A 13 7.019 0.619 -4.641 1.00 0.00 H new ATOM 174 N SER A 14 4.928 -2.931 -4.082 1.00 0.00 N ATOM 175 CA SER A 14 5.290 -3.956 -3.108 1.00 0.00 C ATOM 176 C SER A 14 6.269 -3.385 -2.088 1.00 0.00 C ATOM 177 O SER A 14 6.258 -3.751 -0.912 1.00 0.00 O ATOM 178 CB SER A 14 5.932 -5.142 -3.805 1.00 0.00 C ATOM 179 OG SER A 14 5.149 -5.584 -4.901 1.00 0.00 O ATOM 0 H SER A 14 5.159 -3.159 -5.049 1.00 0.00 H new ATOM 0 HA SER A 14 4.383 -4.284 -2.600 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.927 -4.866 -4.155 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.059 -5.958 -3.094 1.00 0.00 H new ATOM 0 HG SER A 14 5.589 -6.347 -5.331 1.00 0.00 H new ATOM 185 N ALA A 15 7.111 -2.481 -2.569 1.00 0.00 N ATOM 186 CA ALA A 15 8.115 -1.823 -1.749 1.00 0.00 C ATOM 187 C ALA A 15 7.475 -0.979 -0.665 1.00 0.00 C ATOM 188 O ALA A 15 8.144 -0.552 0.276 1.00 0.00 O ATOM 189 CB ALA A 15 9.043 -0.980 -2.612 1.00 0.00 C ATOM 0 H ALA A 15 7.116 -2.183 -3.544 1.00 0.00 H new ATOM 0 HA ALA A 15 8.707 -2.597 -1.260 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.787 -0.496 -1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.544 -1.619 -3.339 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.463 -0.221 -3.136 1.00 0.00 H new ATOM 195 N CYS A 16 6.174 -0.751 -0.786 1.00 0.00 N ATOM 196 CA CYS A 16 5.467 0.033 0.214 1.00 0.00 C ATOM 197 C CYS A 16 5.166 -0.855 1.411 1.00 0.00 C ATOM 198 O CYS A 16 4.969 -0.371 2.525 1.00 0.00 O ATOM 199 CB CYS A 16 4.151 0.597 -0.340 1.00 0.00 C ATOM 200 SG CYS A 16 4.337 1.964 -1.532 1.00 0.00 S ATOM 0 H CYS A 16 5.596 -1.092 -1.554 1.00 0.00 H new ATOM 0 HA CYS A 16 6.099 0.872 0.504 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.601 -0.212 -0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.542 0.944 0.495 1.00 0.00 H new ATOM 205 N ALA A 17 5.153 -2.166 1.173 1.00 0.00 N ATOM 206 CA ALA A 17 4.898 -3.123 2.243 1.00 0.00 C ATOM 207 C ALA A 17 6.085 -3.207 3.200 1.00 0.00 C ATOM 208 O ALA A 17 7.208 -2.860 2.832 1.00 0.00 O ATOM 209 CB ALA A 17 4.561 -4.497 1.669 1.00 0.00 C ATOM 0 H ALA A 17 5.315 -2.585 0.257 1.00 0.00 H new ATOM 0 HA ALA A 17 4.037 -2.772 2.812 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.374 -5.196 2.484 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.671 -4.422 1.044 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.397 -4.855 1.068 1.00 0.00 H new ATOM 215 N PRO A 18 5.859 -3.656 4.451 1.00 0.00 N ATOM 216 CA PRO A 18 4.533 -4.085 4.943 1.00 0.00 C ATOM 217 C PRO A 18 3.593 -2.936 5.341 1.00 0.00 C ATOM 218 O PRO A 18 2.442 -3.176 5.706 1.00 0.00 O ATOM 219 CB PRO A 18 4.890 -4.884 6.191 1.00 0.00 C ATOM 220 CG PRO A 18 6.138 -4.250 6.702 1.00 0.00 C ATOM 221 CD PRO A 18 6.905 -3.805 5.487 1.00 0.00 C ATOM 0 HA PRO A 18 3.990 -4.622 4.165 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.091 -4.840 6.932 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.048 -5.936 5.956 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.909 -3.404 7.350 1.00 0.00 H new ATOM 0 HG3 PRO A 18 6.720 -4.956 7.294 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.429 -2.866 5.665 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.656 -4.539 5.196 1.00 0.00 H new ATOM 229 N ALA A 19 4.077 -1.701 5.283 1.00 0.00 N ATOM 230 CA ALA A 19 3.273 -0.541 5.650 1.00 0.00 C ATOM 231 C ALA A 19 2.126 -0.351 4.682 1.00 0.00 C ATOM 232 O ALA A 19 0.954 -0.351 5.059 1.00 0.00 O ATOM 233 CB ALA A 19 4.140 0.709 5.709 1.00 0.00 C ATOM 0 H ALA A 19 5.026 -1.476 4.984 1.00 0.00 H new ATOM 0 HA ALA A 19 2.852 -0.717 6.640 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.525 1.566 5.984 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.925 0.572 6.452 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.591 0.885 4.733 1.00 0.00 H new ATOM 239 N CYS A 20 2.493 -0.199 3.423 1.00 0.00 N ATOM 240 CA CYS A 20 1.558 -0.016 2.353 1.00 0.00 C ATOM 241 C CYS A 20 0.604 1.145 2.627 1.00 0.00 C ATOM 242 O CYS A 20 -0.610 1.014 2.464 1.00 0.00 O ATOM 243 CB CYS A 20 0.780 -1.292 2.128 1.00 0.00 C ATOM 244 SG CYS A 20 1.814 -2.775 2.017 1.00 0.00 S ATOM 0 H CYS A 20 3.467 -0.201 3.121 1.00 0.00 H new ATOM 0 HA CYS A 20 2.122 0.229 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.067 -1.419 2.942 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.201 -1.195 1.209 1.00 0.00 H new ATOM 0 HG CYS A 20 1.060 -3.817 1.826 1.00 0.00 H new ATOM 249 N ARG A 21 1.156 2.277 3.044 1.00 0.00 N ATOM 250 CA ARG A 21 0.340 3.456 3.339 1.00 0.00 C ATOM 251 C ARG A 21 -0.314 3.991 2.075 1.00 0.00 C ATOM 252 O ARG A 21 0.235 3.886 0.980 1.00 0.00 O ATOM 253 CB ARG A 21 1.172 4.557 4.009 1.00 0.00 C ATOM 254 CG ARG A 21 1.594 4.226 5.433 1.00 0.00 C ATOM 255 CD ARG A 21 1.871 5.485 6.238 1.00 0.00 C ATOM 256 NE ARG A 21 3.255 5.931 6.100 1.00 0.00 N ATOM 257 CZ ARG A 21 4.282 5.368 6.736 1.00 0.00 C ATOM 258 NH1 ARG A 21 4.083 4.342 7.553 1.00 0.00 N ATOM 259 NH2 ARG A 21 5.510 5.833 6.552 1.00 0.00 N ATOM 0 H ARG A 21 2.158 2.407 3.186 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.441 3.148 4.034 1.00 0.00 H new ATOM 0 HB2 ARG A 21 2.063 4.742 3.409 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.595 5.482 4.016 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.810 3.646 5.920 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.487 3.601 5.413 1.00 0.00 H new ATOM 0 HD2 ARG A 21 1.200 6.279 5.911 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.654 5.298 7.290 1.00 0.00 H new ATOM 0 HE ARG A 21 3.447 6.719 5.481 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.140 3.980 7.697 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.873 3.915 8.037 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.668 6.621 5.924 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.297 5.403 7.038 1.00 0.00 H new ATOM 273 N LEU A 22 -1.501 4.561 2.245 1.00 0.00 N ATOM 274 CA LEU A 22 -2.269 5.119 1.141 1.00 0.00 C ATOM 275 C LEU A 22 -1.391 5.956 0.232 1.00 0.00 C ATOM 276 O LEU A 22 -1.320 5.729 -0.977 1.00 0.00 O ATOM 277 CB LEU A 22 -3.420 5.971 1.679 1.00 0.00 C ATOM 278 CG LEU A 22 -4.654 5.185 2.126 1.00 0.00 C ATOM 279 CD1 LEU A 22 -5.322 5.868 3.310 1.00 0.00 C ATOM 280 CD2 LEU A 22 -5.635 5.033 0.974 1.00 0.00 C ATOM 0 H LEU A 22 -1.957 4.649 3.153 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.673 4.291 0.559 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.055 6.556 2.523 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.719 6.679 0.906 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.334 4.191 2.439 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.198 5.295 3.614 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -4.619 5.925 4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.628 6.874 3.024 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.507 4.471 1.310 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.949 6.019 0.631 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.154 4.500 0.154 1.00 0.00 H new ATOM 292 N SER A 23 -0.730 6.928 0.830 1.00 0.00 N ATOM 293 CA SER A 23 0.153 7.821 0.092 1.00 0.00 C ATOM 294 C SER A 23 1.222 7.046 -0.676 1.00 0.00 C ATOM 295 O SER A 23 1.742 7.527 -1.679 1.00 0.00 O ATOM 296 CB SER A 23 0.818 8.813 1.049 1.00 0.00 C ATOM 297 OG SER A 23 1.652 8.144 1.978 1.00 0.00 O ATOM 0 H SER A 23 -0.786 7.123 1.830 1.00 0.00 H new ATOM 0 HA SER A 23 -0.455 8.364 -0.632 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.406 9.533 0.480 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.053 9.377 1.583 1.00 0.00 H new ATOM 0 HG SER A 23 2.066 8.800 2.577 1.00 0.00 H new ATOM 303 N CYS A 24 1.569 5.861 -0.185 1.00 0.00 N ATOM 304 CA CYS A 24 2.599 5.050 -0.824 1.00 0.00 C ATOM 305 C CYS A 24 2.013 4.063 -1.823 1.00 0.00 C ATOM 306 O CYS A 24 2.538 3.912 -2.924 1.00 0.00 O ATOM 307 CB CYS A 24 3.439 4.308 0.233 1.00 0.00 C ATOM 308 SG CYS A 24 4.966 3.531 -0.406 1.00 0.00 S ATOM 0 H CYS A 24 1.155 5.443 0.648 1.00 0.00 H new ATOM 0 HA CYS A 24 3.246 5.730 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.709 5.011 1.021 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.820 3.537 0.692 1.00 0.00 H new ATOM 313 N CYS A 25 0.934 3.381 -1.454 1.00 0.00 N ATOM 314 CA CYS A 25 0.334 2.424 -2.357 1.00 0.00 C ATOM 315 C CYS A 25 -0.070 3.069 -3.675 1.00 0.00 C ATOM 316 O CYS A 25 0.499 2.774 -4.725 1.00 0.00 O ATOM 317 CB CYS A 25 -0.848 1.725 -1.684 1.00 0.00 C ATOM 318 SG CYS A 25 -0.340 0.447 -0.507 1.00 0.00 S ATOM 0 H CYS A 25 0.469 3.475 -0.551 1.00 0.00 H new ATOM 0 HA CYS A 25 1.083 1.669 -2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.455 2.468 -1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.480 1.275 -2.449 1.00 0.00 H new ATOM 323 N SER A 26 -1.048 3.944 -3.616 1.00 0.00 N ATOM 324 CA SER A 26 -1.528 4.625 -4.805 1.00 0.00 C ATOM 325 C SER A 26 -0.566 5.703 -5.277 1.00 0.00 C ATOM 326 O SER A 26 -0.146 5.725 -6.434 1.00 0.00 O ATOM 327 CB SER A 26 -2.923 5.180 -4.561 1.00 0.00 C ATOM 328 OG SER A 26 -2.896 6.269 -3.654 1.00 0.00 O ATOM 0 H SER A 26 -1.530 4.204 -2.756 1.00 0.00 H new ATOM 0 HA SER A 26 -1.584 3.895 -5.612 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.358 5.503 -5.507 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.566 4.393 -4.167 1.00 0.00 H new ATOM 0 HG SER A 26 -2.418 6.005 -2.840 1.00 0.00 H new ATOM 334 N LEU A 27 -0.242 6.602 -4.368 1.00 0.00 N ATOM 335 CA LEU A 27 0.655 7.715 -4.657 1.00 0.00 C ATOM 336 C LEU A 27 2.104 7.370 -4.321 1.00 0.00 C ATOM 337 O LEU A 27 2.841 8.203 -3.792 1.00 0.00 O ATOM 338 CB LEU A 27 0.219 8.950 -3.866 1.00 0.00 C ATOM 339 CG LEU A 27 0.880 10.262 -4.292 1.00 0.00 C ATOM 340 CD1 LEU A 27 0.171 10.849 -5.502 1.00 0.00 C ATOM 341 CD2 LEU A 27 0.881 11.256 -3.139 1.00 0.00 C ATOM 0 H LEU A 27 -0.590 6.586 -3.409 1.00 0.00 H new ATOM 0 HA LEU A 27 0.599 7.923 -5.726 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.862 9.059 -3.959 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.432 8.780 -2.811 1.00 0.00 H new ATOM 0 HG LEU A 27 1.914 10.053 -4.568 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.655 11.782 -5.790 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.221 10.143 -6.331 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.872 11.044 -5.253 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.355 12.184 -3.459 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.145 11.459 -2.833 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.434 10.837 -2.298 1.00 0.00 H new ATOM 353 N GLY A 28 2.508 6.144 -4.626 1.00 0.00 N ATOM 354 CA GLY A 28 3.868 5.725 -4.342 1.00 0.00 C ATOM 355 C GLY A 28 4.241 4.441 -5.057 1.00 0.00 C ATOM 356 O GLY A 28 4.112 4.394 -6.299 1.00 0.00 O ATOM 357 OXT GLY A 28 4.663 3.483 -4.376 1.00 0.00 O ATOM 0 H GLY A 28 1.921 5.434 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.558 6.515 -4.638 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.985 5.586 -3.267 1.00 0.00 H new