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= -0.0203 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot 180:sc= -4.78! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.036 USER MOD ----------------------------------------------------------------- ATOM 132 N PRO A 10 -5.139 -1.175 -5.197 1.00 0.00 N ATOM 133 CA PRO A 10 -4.601 -1.242 -6.558 1.00 0.00 C ATOM 134 C PRO A 10 -3.371 -0.360 -6.766 1.00 0.00 C ATOM 135 O PRO A 10 -3.294 0.756 -6.252 1.00 0.00 O ATOM 136 CB PRO A 10 -5.766 -0.748 -7.411 1.00 0.00 C ATOM 137 CG PRO A 10 -6.977 -1.170 -6.656 1.00 0.00 C ATOM 138 CD PRO A 10 -6.615 -1.062 -5.197 1.00 0.00 C ATOM 0 HA PRO A 10 -4.256 -2.246 -6.806 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.734 0.334 -7.540 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -5.745 -1.189 -8.408 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -7.828 -0.532 -6.895 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.261 -2.190 -6.913 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.945 -0.115 -4.771 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.078 -1.854 -4.609 1.00 0.00 H new ATOM 146 N GLY A 11 -2.425 -0.871 -7.549 1.00 0.00 N ATOM 147 CA GLY A 11 -1.208 -0.121 -7.854 1.00 0.00 C ATOM 148 C GLY A 11 -0.186 -0.078 -6.728 1.00 0.00 C ATOM 149 O GLY A 11 0.951 0.335 -6.951 1.00 0.00 O ATOM 0 H GLY A 11 -2.475 -1.794 -7.981 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.739 -0.559 -8.735 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.484 0.901 -8.115 1.00 0.00 H new ATOM 153 N CYS A 12 -0.573 -0.470 -5.515 1.00 0.00 N ATOM 154 CA CYS A 12 0.354 -0.420 -4.389 1.00 0.00 C ATOM 155 C CYS A 12 1.652 -1.155 -4.659 1.00 0.00 C ATOM 156 O CYS A 12 1.694 -2.375 -4.819 1.00 0.00 O ATOM 157 CB CYS A 12 -0.278 -1.060 -3.176 1.00 0.00 C ATOM 158 SG CYS A 12 0.731 -1.006 -1.659 1.00 0.00 S ATOM 0 H CYS A 12 -1.505 -0.819 -5.290 1.00 0.00 H new ATOM 0 HA CYS A 12 0.575 0.635 -4.225 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.230 -0.567 -2.979 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.501 -2.101 -3.409 1.00 0.00 H new ATOM 163 N SER A 13 2.704 -0.377 -4.627 1.00 0.00 N ATOM 164 CA SER A 13 4.064 -0.861 -4.780 1.00 0.00 C ATOM 165 C SER A 13 4.399 -1.897 -3.714 1.00 0.00 C ATOM 166 O SER A 13 4.148 -1.673 -2.530 1.00 0.00 O ATOM 167 CB SER A 13 5.052 0.301 -4.723 1.00 0.00 C ATOM 168 OG SER A 13 6.390 -0.165 -4.692 1.00 0.00 O ATOM 0 H SER A 13 2.644 0.632 -4.491 1.00 0.00 H new ATOM 0 HA SER A 13 4.145 -1.341 -5.755 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.909 0.946 -5.590 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.854 0.907 -3.839 1.00 0.00 H new ATOM 0 HG SER A 13 7.002 0.600 -4.657 1.00 0.00 H new ATOM 174 N SER A 14 5.004 -3.002 -4.112 1.00 0.00 N ATOM 175 CA SER A 14 5.408 -4.022 -3.147 1.00 0.00 C ATOM 176 C SER A 14 6.388 -3.425 -2.145 1.00 0.00 C ATOM 177 O SER A 14 6.413 -3.794 -0.970 1.00 0.00 O ATOM 178 CB SER A 14 6.073 -5.190 -3.857 1.00 0.00 C ATOM 179 OG SER A 14 5.283 -5.654 -4.938 1.00 0.00 O ATOM 0 H SER A 14 5.227 -3.219 -5.083 1.00 0.00 H new ATOM 0 HA SER A 14 4.518 -4.378 -2.627 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.053 -4.885 -4.225 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.237 -6.002 -3.149 1.00 0.00 H new ATOM 0 HG SER A 14 5.737 -6.404 -5.376 1.00 0.00 H new ATOM 185 N ALA A 15 7.189 -2.491 -2.641 1.00 0.00 N ATOM 186 CA ALA A 15 8.190 -1.800 -1.842 1.00 0.00 C ATOM 187 C ALA A 15 7.544 -0.980 -0.740 1.00 0.00 C ATOM 188 O ALA A 15 8.218 -0.534 0.188 1.00 0.00 O ATOM 189 CB ALA A 15 9.063 -0.920 -2.724 1.00 0.00 C ATOM 0 H ALA A 15 7.161 -2.190 -3.615 1.00 0.00 H new ATOM 0 HA ALA A 15 8.821 -2.553 -1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.805 -0.411 -2.109 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.568 -1.537 -3.467 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.442 -0.180 -3.229 1.00 0.00 H new ATOM 195 N CYS A 16 6.236 -0.795 -0.834 1.00 0.00 N ATOM 196 CA CYS A 16 5.522 -0.037 0.182 1.00 0.00 C ATOM 197 C CYS A 16 5.269 -0.939 1.378 1.00 0.00 C ATOM 198 O CYS A 16 5.059 -0.467 2.496 1.00 0.00 O ATOM 199 CB CYS A 16 4.183 0.491 -0.347 1.00 0.00 C ATOM 200 SG CYS A 16 4.315 1.887 -1.512 1.00 0.00 S ATOM 0 H CYS A 16 5.654 -1.153 -1.591 1.00 0.00 H new ATOM 0 HA CYS A 16 6.133 0.820 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.656 -0.326 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.571 0.800 0.500 1.00 0.00 H new ATOM 205 N ALA A 17 5.311 -2.247 1.136 1.00 0.00 N ATOM 206 CA ALA A 17 5.104 -3.219 2.203 1.00 0.00 C ATOM 207 C ALA A 17 6.295 -3.254 3.156 1.00 0.00 C ATOM 208 O ALA A 17 7.400 -2.850 2.792 1.00 0.00 O ATOM 209 CB ALA A 17 4.838 -4.602 1.618 1.00 0.00 C ATOM 0 H ALA A 17 5.485 -2.655 0.217 1.00 0.00 H new ATOM 0 HA ALA A 17 4.230 -2.911 2.777 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.686 -5.316 2.427 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.946 -4.567 0.992 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.692 -4.913 1.016 1.00 0.00 H new ATOM 215 N PRO A 18 6.090 -3.724 4.404 1.00 0.00 N ATOM 216 CA PRO A 18 4.785 -4.219 4.891 1.00 0.00 C ATOM 217 C PRO A 18 3.793 -3.120 5.306 1.00 0.00 C ATOM 218 O PRO A 18 2.653 -3.418 5.663 1.00 0.00 O ATOM 219 CB PRO A 18 5.180 -5.019 6.127 1.00 0.00 C ATOM 220 CG PRO A 18 6.397 -4.336 6.648 1.00 0.00 C ATOM 221 CD PRO A 18 7.142 -3.835 5.440 1.00 0.00 C ATOM 0 HA PRO A 18 4.266 -4.768 4.105 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.381 -5.023 6.868 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.387 -6.059 5.876 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.129 -3.513 7.310 1.00 0.00 H new ATOM 0 HG3 PRO A 18 7.012 -5.024 7.228 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.618 -2.874 5.633 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.930 -4.526 5.139 1.00 0.00 H new ATOM 229 N ALA A 19 4.221 -1.863 5.272 1.00 0.00 N ATOM 230 CA ALA A 19 3.365 -0.747 5.658 1.00 0.00 C ATOM 231 C ALA A 19 2.212 -0.587 4.689 1.00 0.00 C ATOM 232 O ALA A 19 1.040 -0.640 5.063 1.00 0.00 O ATOM 233 CB ALA A 19 4.175 0.539 5.744 1.00 0.00 C ATOM 0 H ALA A 19 5.160 -1.591 4.980 1.00 0.00 H new ATOM 0 HA ALA A 19 2.950 -0.962 6.643 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.521 1.362 6.033 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.963 0.423 6.488 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.621 0.754 4.773 1.00 0.00 H new ATOM 239 N CYS A 20 2.576 -0.396 3.435 1.00 0.00 N ATOM 240 CA CYS A 20 1.637 -0.229 2.365 1.00 0.00 C ATOM 241 C CYS A 20 0.636 0.888 2.656 1.00 0.00 C ATOM 242 O CYS A 20 -0.571 0.712 2.489 1.00 0.00 O ATOM 243 CB CYS A 20 0.910 -1.531 2.114 1.00 0.00 C ATOM 244 SG CYS A 20 2.001 -2.972 1.977 1.00 0.00 S ATOM 0 H CYS A 20 3.550 -0.353 3.136 1.00 0.00 H new ATOM 0 HA CYS A 20 2.194 0.056 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.201 -1.701 2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.329 -1.440 1.196 1.00 0.00 H new ATOM 0 HG CYS A 20 1.288 -4.038 1.765 1.00 0.00 H new ATOM 249 N ARG A 21 1.140 2.036 3.093 1.00 0.00 N ATOM 250 CA ARG A 21 0.280 3.176 3.406 1.00 0.00 C ATOM 251 C ARG A 21 -0.397 3.711 2.151 1.00 0.00 C ATOM 252 O ARG A 21 0.147 3.633 1.051 1.00 0.00 O ATOM 253 CB ARG A 21 1.071 4.293 4.093 1.00 0.00 C ATOM 254 CG ARG A 21 1.583 3.918 5.476 1.00 0.00 C ATOM 255 CD ARG A 21 1.281 5.002 6.499 1.00 0.00 C ATOM 256 NE ARG A 21 2.431 5.282 7.357 1.00 0.00 N ATOM 257 CZ ARG A 21 3.489 5.989 6.968 1.00 0.00 C ATOM 258 NH1 ARG A 21 3.549 6.488 5.740 1.00 0.00 N ATOM 259 NH2 ARG A 21 4.492 6.198 7.811 1.00 0.00 N ATOM 0 H ARG A 21 2.135 2.204 3.239 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.490 2.825 4.093 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.918 4.567 3.464 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.438 5.176 4.177 1.00 0.00 H new ATOM 0 HG2 ARG A 21 1.125 2.981 5.792 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.659 3.748 5.432 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.983 5.915 5.983 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.436 4.694 7.115 1.00 0.00 H new ATOM 0 HE ARG A 21 2.422 4.914 8.308 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.781 6.331 5.087 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.363 7.029 5.449 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.452 5.817 8.756 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.304 6.740 7.514 1.00 0.00 H new ATOM 273 N LEU A 22 -1.596 4.250 2.337 1.00 0.00 N ATOM 274 CA LEU A 22 -2.385 4.803 1.239 1.00 0.00 C ATOM 275 C LEU A 22 -1.529 5.673 0.337 1.00 0.00 C ATOM 276 O LEU A 22 -1.456 5.462 -0.874 1.00 0.00 O ATOM 277 CB LEU A 22 -3.568 5.622 1.774 1.00 0.00 C ATOM 278 CG LEU A 22 -4.427 6.296 0.702 1.00 0.00 C ATOM 279 CD1 LEU A 22 -5.523 5.355 0.228 1.00 0.00 C ATOM 280 CD2 LEU A 22 -5.025 7.588 1.235 1.00 0.00 C ATOM 0 H LEU A 22 -2.049 4.317 3.249 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.769 3.965 0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.204 4.967 2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.184 6.390 2.446 1.00 0.00 H new ATOM 0 HG LEU A 22 -3.790 6.537 -0.149 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.124 5.851 -0.534 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.073 4.456 -0.193 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.158 5.083 1.071 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.633 8.054 0.460 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.648 7.370 2.103 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.224 8.267 1.525 1.00 0.00 H new ATOM 292 N SER A 23 -0.891 6.653 0.945 1.00 0.00 N ATOM 293 CA SER A 23 -0.034 7.579 0.217 1.00 0.00 C ATOM 294 C SER A 23 1.054 6.842 -0.564 1.00 0.00 C ATOM 295 O SER A 23 1.552 7.342 -1.571 1.00 0.00 O ATOM 296 CB SER A 23 0.608 8.576 1.183 1.00 0.00 C ATOM 297 OG SER A 23 -0.357 9.471 1.708 1.00 0.00 O ATOM 0 H SER A 23 -0.948 6.833 1.947 1.00 0.00 H new ATOM 0 HA SER A 23 -0.659 8.115 -0.497 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.091 8.038 1.999 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.387 9.138 0.667 1.00 0.00 H new ATOM 0 HG SER A 23 0.078 10.097 2.324 1.00 0.00 H new ATOM 303 N CYS A 24 1.441 5.668 -0.083 1.00 0.00 N ATOM 304 CA CYS A 24 2.493 4.897 -0.737 1.00 0.00 C ATOM 305 C CYS A 24 1.930 3.907 -1.745 1.00 0.00 C ATOM 306 O CYS A 24 2.459 3.777 -2.847 1.00 0.00 O ATOM 307 CB CYS A 24 3.359 4.164 0.306 1.00 0.00 C ATOM 308 SG CYS A 24 4.905 3.446 -0.356 1.00 0.00 S ATOM 0 H CYS A 24 1.047 5.231 0.750 1.00 0.00 H new ATOM 0 HA CYS A 24 3.118 5.604 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.611 4.862 1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.767 3.367 0.755 1.00 0.00 H new ATOM 313 N CYS A 25 0.867 3.198 -1.384 1.00 0.00 N ATOM 314 CA CYS A 25 0.290 2.237 -2.297 1.00 0.00 C ATOM 315 C CYS A 25 -0.133 2.885 -3.608 1.00 0.00 C ATOM 316 O CYS A 25 0.432 2.604 -4.665 1.00 0.00 O ATOM 317 CB CYS A 25 -0.875 1.503 -1.631 1.00 0.00 C ATOM 318 SG CYS A 25 -0.338 0.228 -0.464 1.00 0.00 S ATOM 0 H CYS A 25 0.399 3.272 -0.481 1.00 0.00 H new ATOM 0 HA CYS A 25 1.058 1.504 -2.544 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.500 2.226 -1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.495 1.044 -2.401 1.00 0.00 H new ATOM 323 N SER A 26 -1.126 3.745 -3.538 1.00 0.00 N ATOM 324 CA SER A 26 -1.628 4.421 -4.724 1.00 0.00 C ATOM 325 C SER A 26 -0.695 5.524 -5.214 1.00 0.00 C ATOM 326 O SER A 26 -0.131 5.444 -6.305 1.00 0.00 O ATOM 327 CB SER A 26 -3.043 4.937 -4.478 1.00 0.00 C ATOM 328 OG SER A 26 -3.277 6.165 -5.146 1.00 0.00 O ATOM 0 H SER A 26 -1.605 3.996 -2.673 1.00 0.00 H new ATOM 0 HA SER A 26 -1.664 3.688 -5.530 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.765 4.195 -4.818 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.201 5.069 -3.408 1.00 0.00 H new ATOM 0 HG SER A 26 -4.193 6.465 -4.968 1.00 0.00 H new ATOM 334 N LEU A 27 -0.567 6.557 -4.402 1.00 0.00 N ATOM 335 CA LEU A 27 0.267 7.709 -4.733 1.00 0.00 C ATOM 336 C LEU A 27 1.751 7.341 -4.791 1.00 0.00 C ATOM 337 O LEU A 27 2.548 8.056 -5.396 1.00 0.00 O ATOM 338 CB LEU A 27 0.024 8.840 -3.719 1.00 0.00 C ATOM 339 CG LEU A 27 0.917 10.083 -3.856 1.00 0.00 C ATOM 340 CD1 LEU A 27 2.230 9.892 -3.111 1.00 0.00 C ATOM 341 CD2 LEU A 27 1.170 10.426 -5.319 1.00 0.00 C ATOM 0 H LEU A 27 -1.034 6.626 -3.498 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.015 8.054 -5.728 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.016 9.156 -3.802 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.155 8.434 -2.716 1.00 0.00 H new ATOM 0 HG LEU A 27 0.387 10.922 -3.405 1.00 0.00 H new ATOM 0 HD11 LEU A 27 2.845 10.785 -3.223 1.00 0.00 H new ATOM 0 HD12 LEU A 27 2.027 9.721 -2.054 1.00 0.00 H new ATOM 0 HD13 LEU A 27 2.760 9.033 -3.522 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.805 11.310 -5.381 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.666 9.588 -5.809 1.00 0.00 H new ATOM 0 HD23 LEU A 27 0.220 10.626 -5.815 1.00 0.00 H new ATOM 353 N GLY A 28 2.120 6.222 -4.174 1.00 0.00 N ATOM 354 CA GLY A 28 3.510 5.802 -4.187 1.00 0.00 C ATOM 355 C GLY A 28 3.750 4.622 -5.109 1.00 0.00 C ATOM 356 O GLY A 28 4.887 4.480 -5.606 1.00 0.00 O ATOM 357 OXT GLY A 28 2.802 3.841 -5.333 1.00 0.00 O ATOM 0 H GLY A 28 1.486 5.603 -3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.136 6.637 -4.500 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.816 5.537 -3.175 1.00 0.00 H new