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= -0.0837 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= -5.71! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 132 N PRO A 10 -5.094 -0.954 -5.231 1.00 0.00 N ATOM 133 CA PRO A 10 -4.565 -0.967 -6.598 1.00 0.00 C ATOM 134 C PRO A 10 -3.335 -0.082 -6.771 1.00 0.00 C ATOM 135 O PRO A 10 -3.245 1.003 -6.197 1.00 0.00 O ATOM 136 CB PRO A 10 -5.729 -0.434 -7.436 1.00 0.00 C ATOM 137 CG PRO A 10 -6.517 0.409 -6.496 1.00 0.00 C ATOM 138 CD PRO A 10 -6.375 -0.229 -5.141 1.00 0.00 C ATOM 0 HA PRO A 10 -4.230 -1.963 -6.887 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.371 0.148 -8.285 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.332 -1.248 -7.839 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.144 1.433 -6.485 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.564 0.454 -6.797 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.358 0.517 -4.346 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.204 -0.904 -4.927 1.00 0.00 H new ATOM 146 N GLY A 11 -2.399 -0.552 -7.593 1.00 0.00 N ATOM 147 CA GLY A 11 -1.182 0.208 -7.868 1.00 0.00 C ATOM 148 C GLY A 11 -0.168 0.210 -6.734 1.00 0.00 C ATOM 149 O GLY A 11 0.973 0.626 -6.935 1.00 0.00 O ATOM 0 H GLY A 11 -2.459 -1.448 -8.077 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.708 -0.200 -8.761 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.456 1.238 -8.095 1.00 0.00 H new ATOM 153 N CYS A 12 -0.567 -0.220 -5.540 1.00 0.00 N ATOM 154 CA CYS A 12 0.346 -0.216 -4.403 1.00 0.00 C ATOM 155 C CYS A 12 1.639 -0.948 -4.686 1.00 0.00 C ATOM 156 O CYS A 12 1.677 -2.162 -4.887 1.00 0.00 O ATOM 157 CB CYS A 12 -0.304 -0.895 -3.222 1.00 0.00 C ATOM 158 SG CYS A 12 0.688 -0.904 -1.692 1.00 0.00 S ATOM 0 H CYS A 12 -1.503 -0.571 -5.337 1.00 0.00 H new ATOM 0 HA CYS A 12 0.572 0.830 -4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.254 -0.402 -3.017 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.531 -1.925 -3.495 1.00 0.00 H new ATOM 163 N SER A 13 2.696 -0.179 -4.616 1.00 0.00 N ATOM 164 CA SER A 13 4.050 -0.669 -4.770 1.00 0.00 C ATOM 165 C SER A 13 4.358 -1.744 -3.737 1.00 0.00 C ATOM 166 O SER A 13 4.126 -1.544 -2.545 1.00 0.00 O ATOM 167 CB SER A 13 5.052 0.477 -4.658 1.00 0.00 C ATOM 168 OG SER A 13 6.383 -0.006 -4.638 1.00 0.00 O ATOM 0 H SER A 13 2.643 0.826 -4.447 1.00 0.00 H new ATOM 0 HA SER A 13 4.138 -1.112 -5.762 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.923 1.160 -5.498 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.856 1.048 -3.750 1.00 0.00 H new ATOM 0 HG SER A 13 7.005 0.746 -4.728 1.00 0.00 H new ATOM 174 N SER A 14 4.915 -2.858 -4.171 1.00 0.00 N ATOM 175 CA SER A 14 5.287 -3.919 -3.241 1.00 0.00 C ATOM 176 C SER A 14 6.294 -3.385 -2.228 1.00 0.00 C ATOM 177 O SER A 14 6.321 -3.795 -1.069 1.00 0.00 O ATOM 178 CB SER A 14 5.906 -5.085 -3.992 1.00 0.00 C ATOM 179 OG SER A 14 5.098 -5.481 -5.087 1.00 0.00 O ATOM 0 H SER A 14 5.120 -3.056 -5.150 1.00 0.00 H new ATOM 0 HA SER A 14 4.390 -4.261 -2.725 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.896 -4.804 -4.351 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.040 -5.927 -3.313 1.00 0.00 H new ATOM 0 HG SER A 14 5.523 -6.232 -5.552 1.00 0.00 H new ATOM 185 N ALA A 15 7.112 -2.453 -2.700 1.00 0.00 N ATOM 186 CA ALA A 15 8.136 -1.814 -1.889 1.00 0.00 C ATOM 187 C ALA A 15 7.518 -1.020 -0.754 1.00 0.00 C ATOM 188 O ALA A 15 8.210 -0.618 0.182 1.00 0.00 O ATOM 189 CB ALA A 15 9.018 -0.922 -2.750 1.00 0.00 C ATOM 0 H ALA A 15 7.082 -2.118 -3.663 1.00 0.00 H new ATOM 0 HA ALA A 15 8.756 -2.596 -1.451 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.779 -0.452 -2.127 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.501 -1.523 -3.521 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.407 -0.151 -3.220 1.00 0.00 H new ATOM 195 N CYS A 16 6.211 -0.804 -0.828 1.00 0.00 N ATOM 196 CA CYS A 16 5.522 -0.065 0.220 1.00 0.00 C ATOM 197 C CYS A 16 5.263 -0.998 1.392 1.00 0.00 C ATOM 198 O CYS A 16 5.062 -0.554 2.522 1.00 0.00 O ATOM 199 CB CYS A 16 4.187 0.506 -0.276 1.00 0.00 C ATOM 200 SG CYS A 16 4.327 1.944 -1.388 1.00 0.00 S ATOM 0 H CYS A 16 5.615 -1.125 -1.591 1.00 0.00 H new ATOM 0 HA CYS A 16 6.154 0.770 0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.642 -0.283 -0.794 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.588 0.792 0.589 1.00 0.00 H new ATOM 205 N ALA A 17 5.288 -2.301 1.115 1.00 0.00 N ATOM 206 CA ALA A 17 5.072 -3.295 2.161 1.00 0.00 C ATOM 207 C ALA A 17 6.265 -3.366 3.109 1.00 0.00 C ATOM 208 O ALA A 17 7.373 -2.968 2.750 1.00 0.00 O ATOM 209 CB ALA A 17 4.780 -4.662 1.549 1.00 0.00 C ATOM 0 H ALA A 17 5.454 -2.688 0.186 1.00 0.00 H new ATOM 0 HA ALA A 17 4.204 -2.988 2.744 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.622 -5.390 2.344 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.885 -4.600 0.930 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.625 -4.974 0.935 1.00 0.00 H new ATOM 215 N PRO A 18 6.056 -3.858 4.346 1.00 0.00 N ATOM 216 CA PRO A 18 4.746 -4.348 4.825 1.00 0.00 C ATOM 217 C PRO A 18 3.762 -3.246 5.251 1.00 0.00 C ATOM 218 O PRO A 18 2.620 -3.539 5.602 1.00 0.00 O ATOM 219 CB PRO A 18 5.130 -5.167 6.052 1.00 0.00 C ATOM 220 CG PRO A 18 6.357 -4.506 6.579 1.00 0.00 C ATOM 221 CD PRO A 18 7.108 -4.003 5.377 1.00 0.00 C ATOM 0 HA PRO A 18 4.224 -4.883 4.031 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.331 -5.168 6.793 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.322 -6.207 5.789 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.101 -3.686 7.250 1.00 0.00 H new ATOM 0 HG3 PRO A 18 6.963 -5.208 7.151 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.603 -3.053 5.582 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.882 -4.705 5.065 1.00 0.00 H new ATOM 229 N ALA A 19 4.200 -1.992 5.234 1.00 0.00 N ATOM 230 CA ALA A 19 3.350 -0.876 5.633 1.00 0.00 C ATOM 231 C ALA A 19 2.201 -0.694 4.663 1.00 0.00 C ATOM 232 O ALA A 19 1.028 -0.770 5.030 1.00 0.00 O ATOM 233 CB ALA A 19 4.169 0.403 5.743 1.00 0.00 C ATOM 0 H ALA A 19 5.141 -1.722 4.947 1.00 0.00 H new ATOM 0 HA ALA A 19 2.929 -1.103 6.612 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.520 1.226 6.042 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.953 0.270 6.489 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.621 0.630 4.778 1.00 0.00 H new ATOM 239 N CYS A 20 2.566 -0.456 3.419 1.00 0.00 N ATOM 240 CA CYS A 20 1.629 -0.260 2.351 1.00 0.00 C ATOM 241 C CYS A 20 0.617 0.836 2.679 1.00 0.00 C ATOM 242 O CYS A 20 -0.587 0.660 2.488 1.00 0.00 O ATOM 243 CB CYS A 20 0.920 -1.558 2.041 1.00 0.00 C ATOM 244 SG CYS A 20 2.033 -2.973 1.844 1.00 0.00 S ATOM 0 H CYS A 20 3.541 -0.394 3.126 1.00 0.00 H new ATOM 0 HA CYS A 20 2.186 0.064 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.212 -1.774 2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.340 -1.434 1.127 1.00 0.00 H new ATOM 0 HG CYS A 20 1.337 -4.040 1.583 1.00 0.00 H new ATOM 249 N ARG A 21 1.110 1.966 3.171 1.00 0.00 N ATOM 250 CA ARG A 21 0.240 3.087 3.524 1.00 0.00 C ATOM 251 C ARG A 21 -0.423 3.671 2.285 1.00 0.00 C ATOM 252 O ARG A 21 0.134 3.636 1.189 1.00 0.00 O ATOM 253 CB ARG A 21 1.018 4.178 4.268 1.00 0.00 C ATOM 254 CG ARG A 21 1.504 3.752 5.645 1.00 0.00 C ATOM 255 CD ARG A 21 1.366 4.879 6.657 1.00 0.00 C ATOM 256 NE ARG A 21 2.051 6.093 6.220 1.00 0.00 N ATOM 257 CZ ARG A 21 3.374 6.235 6.211 1.00 0.00 C ATOM 258 NH1 ARG A 21 4.159 5.244 6.614 1.00 0.00 N ATOM 259 NH2 ARG A 21 3.916 7.374 5.797 1.00 0.00 N ATOM 0 H ARG A 21 2.103 2.133 3.335 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.536 2.704 4.187 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.876 4.475 3.665 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.383 5.058 4.373 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.933 2.887 5.982 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.547 3.442 5.584 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.310 5.096 6.816 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.774 4.558 7.616 1.00 0.00 H new ATOM 0 HE ARG A 21 1.482 6.878 5.903 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.749 4.366 6.933 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.172 5.360 6.604 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.318 8.140 5.486 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.930 7.483 5.790 1.00 0.00 H new ATOM 273 N LEU A 22 -1.623 4.202 2.479 1.00 0.00 N ATOM 274 CA LEU A 22 -2.400 4.801 1.396 1.00 0.00 C ATOM 275 C LEU A 22 -1.531 5.701 0.538 1.00 0.00 C ATOM 276 O LEU A 22 -1.445 5.539 -0.678 1.00 0.00 O ATOM 277 CB LEU A 22 -3.585 5.603 1.952 1.00 0.00 C ATOM 278 CG LEU A 22 -4.428 6.322 0.897 1.00 0.00 C ATOM 279 CD1 LEU A 22 -5.882 6.396 1.336 1.00 0.00 C ATOM 280 CD2 LEU A 22 -3.876 7.715 0.634 1.00 0.00 C ATOM 0 H LEU A 22 -2.086 4.231 3.387 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.783 3.989 0.777 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.231 4.928 2.513 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.206 6.342 2.658 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.379 5.752 -0.031 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.467 6.911 0.573 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.272 5.388 1.473 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.951 6.943 2.276 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.487 8.212 -0.119 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.895 8.294 1.557 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.850 7.638 0.275 1.00 0.00 H new ATOM 292 N SER A 23 -0.892 6.651 1.193 1.00 0.00 N ATOM 293 CA SER A 23 -0.020 7.601 0.513 1.00 0.00 C ATOM 294 C SER A 23 1.073 6.891 -0.284 1.00 0.00 C ATOM 295 O SER A 23 1.591 7.433 -1.255 1.00 0.00 O ATOM 296 CB SER A 23 0.614 8.553 1.527 1.00 0.00 C ATOM 297 OG SER A 23 0.768 9.851 0.981 1.00 0.00 O ATOM 0 H SER A 23 -0.958 6.789 2.201 1.00 0.00 H new ATOM 0 HA SER A 23 -0.633 8.169 -0.187 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.007 8.603 2.421 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.586 8.167 1.835 1.00 0.00 H new ATOM 0 HG SER A 23 1.174 10.441 1.650 1.00 0.00 H new ATOM 303 N CYS A 24 1.444 5.692 0.146 1.00 0.00 N ATOM 304 CA CYS A 24 2.501 4.941 -0.524 1.00 0.00 C ATOM 305 C CYS A 24 1.944 3.995 -1.579 1.00 0.00 C ATOM 306 O CYS A 24 2.489 3.900 -2.677 1.00 0.00 O ATOM 307 CB CYS A 24 3.350 4.162 0.498 1.00 0.00 C ATOM 308 SG CYS A 24 4.902 3.463 -0.170 1.00 0.00 S ATOM 0 H CYS A 24 1.032 5.220 0.951 1.00 0.00 H new ATOM 0 HA CYS A 24 3.138 5.665 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.594 4.826 1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.748 3.350 0.906 1.00 0.00 H new ATOM 313 N CYS A 25 0.868 3.284 -1.261 1.00 0.00 N ATOM 314 CA CYS A 25 0.296 2.363 -2.217 1.00 0.00 C ATOM 315 C CYS A 25 -0.094 3.063 -3.510 1.00 0.00 C ATOM 316 O CYS A 25 0.495 2.822 -4.564 1.00 0.00 O ATOM 317 CB CYS A 25 -0.887 1.619 -1.597 1.00 0.00 C ATOM 318 SG CYS A 25 -0.384 0.296 -0.468 1.00 0.00 S ATOM 0 H CYS A 25 0.386 3.330 -0.363 1.00 0.00 H new ATOM 0 HA CYS A 25 1.059 1.629 -2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.513 2.330 -1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.499 1.195 -2.393 1.00 0.00 H new ATOM 323 N SER A 26 -1.082 3.925 -3.428 1.00 0.00 N ATOM 324 CA SER A 26 -1.549 4.654 -4.595 1.00 0.00 C ATOM 325 C SER A 26 -0.593 5.765 -5.006 1.00 0.00 C ATOM 326 O SER A 26 -0.297 5.946 -6.187 1.00 0.00 O ATOM 327 CB SER A 26 -2.960 5.179 -4.357 1.00 0.00 C ATOM 328 OG SER A 26 -3.246 6.291 -5.187 1.00 0.00 O ATOM 0 H SER A 26 -1.581 4.142 -2.565 1.00 0.00 H new ATOM 0 HA SER A 26 -1.578 3.958 -5.433 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.682 4.385 -4.549 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.071 5.466 -3.311 1.00 0.00 H new ATOM 0 HG SER A 26 -4.158 6.604 -5.012 1.00 0.00 H new ATOM 334 N LEU A 27 -0.140 6.514 -4.019 1.00 0.00 N ATOM 335 CA LEU A 27 0.765 7.635 -4.251 1.00 0.00 C ATOM 336 C LEU A 27 2.200 7.295 -3.856 1.00 0.00 C ATOM 337 O LEU A 27 2.892 8.106 -3.241 1.00 0.00 O ATOM 338 CB LEU A 27 0.286 8.856 -3.463 1.00 0.00 C ATOM 339 CG LEU A 27 0.644 10.209 -4.082 1.00 0.00 C ATOM 340 CD1 LEU A 27 -0.459 11.223 -3.823 1.00 0.00 C ATOM 341 CD2 LEU A 27 1.972 10.709 -3.533 1.00 0.00 C ATOM 0 H LEU A 27 -0.384 6.368 -3.039 1.00 0.00 H new ATOM 0 HA LEU A 27 0.757 7.856 -5.318 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.797 8.798 -3.356 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.708 8.810 -2.459 1.00 0.00 H new ATOM 0 HG LEU A 27 0.744 10.081 -5.160 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.187 12.179 -4.270 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.390 10.868 -4.264 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.592 11.350 -2.749 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.212 11.672 -3.983 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.899 10.822 -2.451 1.00 0.00 H new ATOM 0 HD23 LEU A 27 2.757 9.991 -3.771 1.00 0.00 H new ATOM 353 N GLY A 28 2.644 6.095 -4.210 1.00 0.00 N ATOM 354 CA GLY A 28 3.996 5.685 -3.878 1.00 0.00 C ATOM 355 C GLY A 28 4.426 4.439 -4.628 1.00 0.00 C ATOM 356 O GLY A 28 4.613 3.389 -3.977 1.00 0.00 O ATOM 357 OXT GLY A 28 4.574 4.513 -5.866 1.00 0.00 O ATOM 0 H GLY A 28 2.096 5.401 -4.718 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.685 6.498 -4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.063 5.501 -2.806 1.00 0.00 H new