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 170:sc= -0.0323 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= -5.54! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -57:sc= -0.138 USER MOD ----------------------------------------------------------------- ATOM 132 N PRO A 10 -4.957 -0.773 -5.198 1.00 0.00 N ATOM 133 CA PRO A 10 -4.508 -0.853 -6.591 1.00 0.00 C ATOM 134 C PRO A 10 -3.182 -0.141 -6.843 1.00 0.00 C ATOM 135 O PRO A 10 -2.976 0.994 -6.413 1.00 0.00 O ATOM 136 CB PRO A 10 -5.636 -0.170 -7.369 1.00 0.00 C ATOM 137 CG PRO A 10 -6.275 0.750 -6.388 1.00 0.00 C ATOM 138 CD PRO A 10 -6.144 0.086 -5.046 1.00 0.00 C ATOM 0 HA PRO A 10 -4.322 -1.886 -6.887 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.248 0.376 -8.229 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.351 -0.899 -7.751 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.785 1.724 -6.390 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.322 0.920 -6.638 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.010 0.817 -4.249 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.031 -0.497 -4.799 1.00 0.00 H new ATOM 146 N GLY A 11 -2.297 -0.818 -7.572 1.00 0.00 N ATOM 147 CA GLY A 11 -0.999 -0.241 -7.914 1.00 0.00 C ATOM 148 C GLY A 11 -0.022 -0.147 -6.751 1.00 0.00 C ATOM 149 O GLY A 11 1.108 0.304 -6.936 1.00 0.00 O ATOM 0 H GLY A 11 -2.453 -1.759 -7.935 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.546 -0.840 -8.704 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.156 0.758 -8.321 1.00 0.00 H new ATOM 153 N CYS A 12 -0.442 -0.540 -5.550 1.00 0.00 N ATOM 154 CA CYS A 12 0.436 -0.448 -4.390 1.00 0.00 C ATOM 155 C CYS A 12 1.766 -1.141 -4.602 1.00 0.00 C ATOM 156 O CYS A 12 1.855 -2.361 -4.751 1.00 0.00 O ATOM 157 CB CYS A 12 -0.223 -1.096 -3.196 1.00 0.00 C ATOM 158 SG CYS A 12 0.706 -0.970 -1.634 1.00 0.00 S ATOM 0 H CYS A 12 -1.369 -0.919 -5.358 1.00 0.00 H new ATOM 0 HA CYS A 12 0.616 0.615 -4.228 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.205 -0.645 -3.054 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.386 -2.150 -3.419 1.00 0.00 H new ATOM 163 N SER A 13 2.790 -0.329 -4.539 1.00 0.00 N ATOM 164 CA SER A 13 4.170 -0.768 -4.638 1.00 0.00 C ATOM 165 C SER A 13 4.503 -1.787 -3.554 1.00 0.00 C ATOM 166 O SER A 13 4.213 -1.560 -2.380 1.00 0.00 O ATOM 167 CB SER A 13 5.117 0.425 -4.552 1.00 0.00 C ATOM 168 OG SER A 13 6.468 0.004 -4.469 1.00 0.00 O ATOM 0 H SER A 13 2.692 0.679 -4.415 1.00 0.00 H new ATOM 0 HA SER A 13 4.299 -1.250 -5.607 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.985 1.061 -5.427 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.867 1.028 -3.679 1.00 0.00 H new ATOM 0 HG SER A 13 7.059 0.778 -4.577 1.00 0.00 H new ATOM 174 N SER A 14 5.146 -2.879 -3.926 1.00 0.00 N ATOM 175 CA SER A 14 5.551 -3.881 -2.945 1.00 0.00 C ATOM 176 C SER A 14 6.485 -3.249 -1.920 1.00 0.00 C ATOM 177 O SER A 14 6.490 -3.612 -0.744 1.00 0.00 O ATOM 178 CB SER A 14 6.269 -5.032 -3.628 1.00 0.00 C ATOM 179 OG SER A 14 5.523 -5.527 -4.728 1.00 0.00 O ATOM 0 H SER A 14 5.399 -3.098 -4.890 1.00 0.00 H new ATOM 0 HA SER A 14 4.658 -4.260 -2.449 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.249 -4.700 -3.971 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.438 -5.835 -2.910 1.00 0.00 H new ATOM 0 HG SER A 14 6.011 -6.266 -5.148 1.00 0.00 H new ATOM 185 N ALA A 15 7.272 -2.293 -2.399 1.00 0.00 N ATOM 186 CA ALA A 15 8.228 -1.572 -1.575 1.00 0.00 C ATOM 187 C ALA A 15 7.527 -0.769 -0.495 1.00 0.00 C ATOM 188 O ALA A 15 8.158 -0.304 0.455 1.00 0.00 O ATOM 189 CB ALA A 15 9.098 -0.668 -2.434 1.00 0.00 C ATOM 0 H ALA A 15 7.263 -1.997 -3.375 1.00 0.00 H new ATOM 0 HA ALA A 15 8.868 -2.305 -1.084 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.808 -0.136 -1.800 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.642 -1.271 -3.161 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.469 0.052 -2.957 1.00 0.00 H new ATOM 195 N CYS A 16 6.215 -0.622 -0.628 1.00 0.00 N ATOM 196 CA CYS A 16 5.449 0.114 0.366 1.00 0.00 C ATOM 197 C CYS A 16 5.183 -0.798 1.553 1.00 0.00 C ATOM 198 O CYS A 16 4.916 -0.334 2.662 1.00 0.00 O ATOM 199 CB CYS A 16 4.113 0.608 -0.205 1.00 0.00 C ATOM 200 SG CYS A 16 4.240 2.005 -1.367 1.00 0.00 S ATOM 0 H CYS A 16 5.667 -0.997 -1.402 1.00 0.00 H new ATOM 0 HA CYS A 16 6.027 0.986 0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.623 -0.223 -0.712 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.468 0.902 0.623 1.00 0.00 H new ATOM 205 N ALA A 17 5.276 -2.105 1.313 1.00 0.00 N ATOM 206 CA ALA A 17 5.062 -3.087 2.369 1.00 0.00 C ATOM 207 C ALA A 17 6.213 -3.086 3.368 1.00 0.00 C ATOM 208 O ALA A 17 7.318 -2.648 3.048 1.00 0.00 O ATOM 209 CB ALA A 17 4.860 -4.477 1.772 1.00 0.00 C ATOM 0 H ALA A 17 5.497 -2.505 0.401 1.00 0.00 H new ATOM 0 HA ALA A 17 4.157 -2.809 2.910 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.702 -5.198 2.574 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.990 -4.468 1.115 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.744 -4.759 1.200 1.00 0.00 H new ATOM 215 N PRO A 18 5.971 -3.564 4.604 1.00 0.00 N ATOM 216 CA PRO A 18 4.662 -4.100 5.034 1.00 0.00 C ATOM 217 C PRO A 18 3.615 -3.032 5.392 1.00 0.00 C ATOM 218 O PRO A 18 2.471 -3.366 5.696 1.00 0.00 O ATOM 219 CB PRO A 18 5.024 -4.878 6.294 1.00 0.00 C ATOM 220 CG PRO A 18 6.199 -4.158 6.861 1.00 0.00 C ATOM 221 CD PRO A 18 6.981 -3.644 5.683 1.00 0.00 C ATOM 0 HA PRO A 18 4.199 -4.672 4.230 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.193 -4.897 7.000 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.269 -5.914 6.062 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.880 -3.338 7.505 1.00 0.00 H new ATOM 0 HG3 PRO A 18 6.807 -4.825 7.472 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.425 -2.670 5.890 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.797 -4.316 5.419 1.00 0.00 H new ATOM 229 N ALA A 19 4.004 -1.762 5.371 1.00 0.00 N ATOM 230 CA ALA A 19 3.094 -0.673 5.708 1.00 0.00 C ATOM 231 C ALA A 19 1.984 -0.548 4.684 1.00 0.00 C ATOM 232 O ALA A 19 0.799 -0.659 4.999 1.00 0.00 O ATOM 233 CB ALA A 19 3.859 0.638 5.834 1.00 0.00 C ATOM 0 H ALA A 19 4.946 -1.460 5.123 1.00 0.00 H new ATOM 0 HA ALA A 19 2.635 -0.902 6.670 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.166 1.441 6.086 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.610 0.547 6.619 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.349 0.865 4.888 1.00 0.00 H new ATOM 239 N CYS A 20 2.399 -0.316 3.453 1.00 0.00 N ATOM 240 CA CYS A 20 1.506 -0.169 2.341 1.00 0.00 C ATOM 241 C CYS A 20 0.442 0.897 2.601 1.00 0.00 C ATOM 242 O CYS A 20 -0.748 0.666 2.384 1.00 0.00 O ATOM 243 CB CYS A 20 0.860 -1.496 2.014 1.00 0.00 C ATOM 244 SG CYS A 20 2.038 -2.864 1.875 1.00 0.00 S ATOM 0 H CYS A 20 3.384 -0.225 3.203 1.00 0.00 H new ATOM 0 HA CYS A 20 2.094 0.163 1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.129 -1.735 2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.313 -1.402 1.076 1.00 0.00 H new ATOM 0 HG CYS A 20 1.398 -3.961 1.596 1.00 0.00 H new ATOM 249 N ARG A 21 0.878 2.063 3.063 1.00 0.00 N ATOM 250 CA ARG A 21 -0.046 3.162 3.346 1.00 0.00 C ATOM 251 C ARG A 21 -0.691 3.672 2.065 1.00 0.00 C ATOM 252 O ARG A 21 -0.107 3.599 0.986 1.00 0.00 O ATOM 253 CB ARG A 21 0.661 4.312 4.073 1.00 0.00 C ATOM 254 CG ARG A 21 1.057 3.980 5.504 1.00 0.00 C ATOM 255 CD ARG A 21 2.359 4.663 5.894 1.00 0.00 C ATOM 256 NE ARG A 21 3.459 4.294 5.008 1.00 0.00 N ATOM 257 CZ ARG A 21 4.588 4.993 4.896 1.00 0.00 C ATOM 258 NH1 ARG A 21 4.766 6.096 5.612 1.00 0.00 N ATOM 259 NH2 ARG A 21 5.539 4.587 4.067 1.00 0.00 N ATOM 0 H ARG A 21 1.858 2.274 3.250 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.826 2.772 4.000 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.554 4.589 3.513 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.006 5.183 4.080 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.264 4.291 6.184 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.164 2.901 5.612 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.222 5.744 5.870 1.00 0.00 H new ATOM 0 HD3 ARG A 21 2.615 4.396 6.919 1.00 0.00 H new ATOM 0 HE ARG A 21 3.357 3.452 4.442 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.037 6.412 6.252 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.632 6.628 5.523 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.407 3.740 3.515 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.403 5.122 3.981 1.00 0.00 H new ATOM 273 N LEU A 22 -1.905 4.183 2.205 1.00 0.00 N ATOM 274 CA LEU A 22 -2.670 4.711 1.084 1.00 0.00 C ATOM 275 C LEU A 22 -1.810 5.599 0.204 1.00 0.00 C ATOM 276 O LEU A 22 -1.676 5.370 -0.999 1.00 0.00 O ATOM 277 CB LEU A 22 -3.876 5.502 1.595 1.00 0.00 C ATOM 278 CG LEU A 22 -5.084 4.653 1.996 1.00 0.00 C ATOM 279 CD1 LEU A 22 -6.024 5.450 2.886 1.00 0.00 C ATOM 280 CD2 LEU A 22 -5.815 4.150 0.760 1.00 0.00 C ATOM 0 H LEU A 22 -2.389 4.244 3.101 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.017 3.868 0.487 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.565 6.094 2.456 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.185 6.204 0.821 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.728 3.791 2.559 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.877 4.830 3.161 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.496 5.761 3.787 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.374 6.331 2.349 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.671 3.548 1.064 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -6.159 4.999 0.170 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.139 3.542 0.160 1.00 0.00 H new ATOM 292 N SER A 23 -1.237 6.613 0.822 1.00 0.00 N ATOM 293 CA SER A 23 -0.384 7.559 0.115 1.00 0.00 C ATOM 294 C SER A 23 0.766 6.857 -0.604 1.00 0.00 C ATOM 295 O SER A 23 1.301 7.371 -1.585 1.00 0.00 O ATOM 296 CB SER A 23 0.173 8.596 1.091 1.00 0.00 C ATOM 297 OG SER A 23 0.953 7.979 2.102 1.00 0.00 O ATOM 0 H SER A 23 -1.345 6.807 1.818 1.00 0.00 H new ATOM 0 HA SER A 23 -0.997 8.056 -0.637 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.782 9.320 0.549 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.648 9.148 1.547 1.00 0.00 H new ATOM 0 HG SER A 23 1.299 8.664 2.712 1.00 0.00 H new ATOM 303 N CYS A 24 1.164 5.694 -0.101 1.00 0.00 N ATOM 304 CA CYS A 24 2.273 4.958 -0.699 1.00 0.00 C ATOM 305 C CYS A 24 1.792 3.948 -1.728 1.00 0.00 C ATOM 306 O CYS A 24 2.390 3.817 -2.794 1.00 0.00 O ATOM 307 CB CYS A 24 3.111 4.257 0.389 1.00 0.00 C ATOM 308 SG CYS A 24 4.713 3.591 -0.191 1.00 0.00 S ATOM 0 H CYS A 24 0.741 5.244 0.711 1.00 0.00 H new ATOM 0 HA CYS A 24 2.902 5.683 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.298 4.965 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.525 3.440 0.810 1.00 0.00 H new ATOM 313 N CYS A 25 0.724 3.223 -1.420 1.00 0.00 N ATOM 314 CA CYS A 25 0.218 2.242 -2.351 1.00 0.00 C ATOM 315 C CYS A 25 -0.142 2.865 -3.693 1.00 0.00 C ATOM 316 O CYS A 25 0.498 2.595 -4.710 1.00 0.00 O ATOM 317 CB CYS A 25 -0.968 1.492 -1.740 1.00 0.00 C ATOM 318 SG CYS A 25 -0.471 0.245 -0.525 1.00 0.00 S ATOM 0 H CYS A 25 0.204 3.298 -0.546 1.00 0.00 H new ATOM 0 HA CYS A 25 1.013 1.522 -2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.637 2.209 -1.263 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.534 1.009 -2.537 1.00 0.00 H new ATOM 323 N SER A 26 -1.164 3.693 -3.692 1.00 0.00 N ATOM 324 CA SER A 26 -1.615 4.347 -4.909 1.00 0.00 C ATOM 325 C SER A 26 -0.695 5.478 -5.347 1.00 0.00 C ATOM 326 O SER A 26 -0.057 5.414 -6.397 1.00 0.00 O ATOM 327 CB SER A 26 -3.048 4.826 -4.738 1.00 0.00 C ATOM 328 OG SER A 26 -3.127 5.913 -3.832 1.00 0.00 O ATOM 0 H SER A 26 -1.703 3.932 -2.860 1.00 0.00 H new ATOM 0 HA SER A 26 -1.581 3.610 -5.711 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.450 5.127 -5.705 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.667 4.004 -4.377 1.00 0.00 H new ATOM 0 HG SER A 26 -2.740 5.650 -2.971 1.00 0.00 H new ATOM 334 N LEU A 27 -0.661 6.516 -4.533 1.00 0.00 N ATOM 335 CA LEU A 27 0.148 7.700 -4.809 1.00 0.00 C ATOM 336 C LEU A 27 1.645 7.395 -4.763 1.00 0.00 C ATOM 337 O LEU A 27 2.460 8.189 -5.232 1.00 0.00 O ATOM 338 CB LEU A 27 -0.196 8.813 -3.813 1.00 0.00 C ATOM 339 CG LEU A 27 0.510 10.149 -4.058 1.00 0.00 C ATOM 340 CD1 LEU A 27 -0.424 11.127 -4.756 1.00 0.00 C ATOM 341 CD2 LEU A 27 1.011 10.737 -2.746 1.00 0.00 C ATOM 0 H LEU A 27 -1.190 6.568 -3.662 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.086 8.031 -5.821 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.273 8.980 -3.837 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.051 8.469 -2.809 1.00 0.00 H new ATOM 0 HG LEU A 27 1.368 9.969 -4.706 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.095 12.071 -4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.736 10.711 -5.714 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.301 11.300 -4.133 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.510 11.686 -2.940 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.168 10.901 -2.075 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.714 10.045 -2.282 1.00 0.00 H new ATOM 353 N GLY A 28 2.008 6.245 -4.202 1.00 0.00 N ATOM 354 CA GLY A 28 3.411 5.879 -4.119 1.00 0.00 C ATOM 355 C GLY A 28 3.754 4.696 -5.002 1.00 0.00 C ATOM 356 O GLY A 28 4.959 4.425 -5.189 1.00 0.00 O ATOM 357 OXT GLY A 28 2.819 4.039 -5.505 1.00 0.00 O ATOM 0 H GLY A 28 1.360 5.564 -3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.024 6.733 -4.407 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.661 5.641 -3.085 1.00 0.00 H new