USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.31 K(o=-0.31,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 128 N ALA A 10 -1.418 1.695 -3.328 1.00 0.00 N ATOM 129 CA ALA A 10 -2.629 2.044 -2.616 1.00 0.00 C ATOM 130 C ALA A 10 -2.439 1.804 -1.125 1.00 0.00 C ATOM 131 O ALA A 10 -1.976 0.740 -0.714 1.00 0.00 O ATOM 132 CB ALA A 10 -3.804 1.233 -3.142 1.00 0.00 C ATOM 0 HA ALA A 10 -2.844 3.100 -2.777 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.708 1.506 -2.597 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.943 1.440 -4.203 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.604 0.171 -3.003 1.00 0.00 H new ATOM 138 N PRO A 11 -2.789 2.789 -0.292 1.00 0.00 N ATOM 139 CA PRO A 11 -2.655 2.689 1.160 1.00 0.00 C ATOM 140 C PRO A 11 -3.883 2.056 1.792 1.00 0.00 C ATOM 141 O PRO A 11 -4.857 2.735 2.116 1.00 0.00 O ATOM 142 CB PRO A 11 -2.559 4.148 1.540 1.00 0.00 C ATOM 143 CG PRO A 11 -3.589 4.744 0.657 1.00 0.00 C ATOM 144 CD PRO A 11 -3.354 4.098 -0.679 1.00 0.00 C ATOM 0 HA PRO A 11 -1.818 2.071 1.486 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.776 4.313 2.595 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.567 4.558 1.350 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.594 4.541 1.026 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.484 5.827 0.599 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.277 3.992 -1.249 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.664 4.674 -1.295 1.00 0.00 H new ATOM 152 N ALA A 12 -3.833 0.751 1.952 1.00 0.00 N ATOM 153 CA ALA A 12 -4.963 0.020 2.537 1.00 0.00 C ATOM 154 C ALA A 12 -6.246 0.336 1.779 1.00 0.00 C ATOM 155 O ALA A 12 -7.289 0.594 2.376 1.00 0.00 O ATOM 156 CB ALA A 12 -5.121 0.394 3.996 1.00 0.00 C ATOM 0 H ALA A 12 -3.036 0.169 1.692 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.765 -1.049 2.462 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.962 -0.153 4.423 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.210 0.139 4.538 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.305 1.465 4.079 1.00 0.00 H new ATOM 162 N CYS A 13 -6.152 0.321 0.458 1.00 0.00 N ATOM 163 CA CYS A 13 -7.271 0.623 -0.403 1.00 0.00 C ATOM 164 C CYS A 13 -7.891 -0.682 -0.936 1.00 0.00 C ATOM 165 O CYS A 13 -7.198 -1.525 -1.506 1.00 0.00 O ATOM 166 CB CYS A 13 -6.738 1.486 -1.555 1.00 0.00 C ATOM 167 SG CYS A 13 -8.001 2.173 -2.668 1.00 0.00 S ATOM 0 H CYS A 13 -5.292 0.098 -0.043 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.051 1.158 0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.164 2.311 -1.133 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.046 0.886 -2.146 1.00 0.00 H new ATOM 172 N MET A 14 -9.196 -0.837 -0.720 1.00 0.00 N ATOM 173 CA MET A 14 -9.950 -2.028 -1.136 1.00 0.00 C ATOM 174 C MET A 14 -11.214 -1.572 -1.863 1.00 0.00 C ATOM 175 O MET A 14 -11.908 -0.691 -1.368 1.00 0.00 O ATOM 176 CB MET A 14 -10.329 -2.835 0.111 1.00 0.00 C ATOM 177 CG MET A 14 -9.164 -3.582 0.721 1.00 0.00 C ATOM 178 SD MET A 14 -8.495 -2.766 2.183 1.00 0.00 S ATOM 179 CE MET A 14 -9.683 -3.269 3.425 1.00 0.00 C ATOM 0 H MET A 14 -9.768 -0.137 -0.248 1.00 0.00 H new ATOM 0 HA MET A 14 -9.350 -2.651 -1.799 1.00 0.00 H new ATOM 0 HB2 MET A 14 -10.749 -2.161 0.857 1.00 0.00 H new ATOM 0 HB3 MET A 14 -11.111 -3.548 -0.151 1.00 0.00 H new ATOM 0 HG2 MET A 14 -9.484 -4.589 0.988 1.00 0.00 H new ATOM 0 HG3 MET A 14 -8.375 -3.685 -0.024 1.00 0.00 H new ATOM 0 HE1 MET A 14 -9.405 -2.842 4.389 1.00 0.00 H new ATOM 0 HE2 MET A 14 -10.675 -2.915 3.144 1.00 0.00 H new ATOM 0 HE3 MET A 14 -9.693 -4.356 3.499 1.00 0.00 H new ATOM 189 N ALA A 15 -11.491 -2.095 -3.060 1.00 0.00 N ATOM 190 CA ALA A 15 -12.649 -1.611 -3.811 1.00 0.00 C ATOM 191 C ALA A 15 -13.946 -1.538 -2.985 1.00 0.00 C ATOM 192 O ALA A 15 -14.671 -0.544 -3.039 1.00 0.00 O ATOM 193 CB ALA A 15 -12.901 -2.447 -5.058 1.00 0.00 C ATOM 0 H ALA A 15 -10.950 -2.829 -3.517 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.384 -0.592 -4.094 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.769 -2.056 -5.589 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.028 -2.402 -5.709 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.087 -3.482 -4.771 1.00 0.00 H new ATOM 199 N SER A 16 -14.253 -2.626 -2.261 1.00 0.00 N ATOM 200 CA SER A 16 -15.485 -2.722 -1.467 1.00 0.00 C ATOM 201 C SER A 16 -15.570 -1.649 -0.388 1.00 0.00 C ATOM 202 O SER A 16 -16.651 -1.153 -0.071 1.00 0.00 O ATOM 203 CB SER A 16 -15.589 -4.117 -0.829 1.00 0.00 C ATOM 204 OG SER A 16 -16.594 -4.889 -1.464 1.00 0.00 O ATOM 0 H SER A 16 -13.661 -3.455 -2.210 1.00 0.00 H new ATOM 0 HA SER A 16 -16.321 -2.561 -2.148 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.629 -4.629 -0.905 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.816 -4.020 0.233 1.00 0.00 H new ATOM 0 HG SER A 16 -16.642 -5.773 -1.044 1.00 0.00 H new ATOM 210 N CYS A 17 -14.424 -1.284 0.154 1.00 0.00 N ATOM 211 CA CYS A 17 -14.318 -0.282 1.157 1.00 0.00 C ATOM 212 C CYS A 17 -13.834 1.026 0.575 1.00 0.00 C ATOM 213 O CYS A 17 -13.804 2.039 1.271 1.00 0.00 O ATOM 214 CB CYS A 17 -13.404 -0.705 2.317 1.00 0.00 C ATOM 215 SG CYS A 17 -13.306 0.551 3.637 1.00 0.00 S ATOM 0 H CYS A 17 -13.528 -1.696 -0.108 1.00 0.00 H new ATOM 0 HA CYS A 17 -15.322 -0.145 1.558 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -13.770 -1.641 2.739 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -12.403 -0.899 1.932 1.00 0.00 H new ATOM 220 N ALA A 18 -13.473 1.033 -0.694 1.00 0.00 N ATOM 221 CA ALA A 18 -13.020 2.248 -1.291 1.00 0.00 C ATOM 222 C ALA A 18 -14.213 3.100 -1.637 1.00 0.00 C ATOM 223 O ALA A 18 -15.324 2.594 -1.798 1.00 0.00 O ATOM 224 CB ALA A 18 -12.115 2.000 -2.487 1.00 0.00 C ATOM 0 H ALA A 18 -13.488 0.221 -1.311 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.403 2.787 -0.572 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.797 2.954 -2.906 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.240 1.433 -2.170 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.659 1.434 -3.244 1.00 0.00 H new ATOM 230 N PRO A 19 -14.021 4.413 -1.712 1.00 0.00 N ATOM 231 CA PRO A 19 -12.722 5.079 -1.530 1.00 0.00 C ATOM 232 C PRO A 19 -12.491 5.614 -0.115 1.00 0.00 C ATOM 233 O PRO A 19 -11.660 6.496 0.107 1.00 0.00 O ATOM 234 CB PRO A 19 -12.907 6.251 -2.468 1.00 0.00 C ATOM 235 CG PRO A 19 -14.304 6.665 -2.159 1.00 0.00 C ATOM 236 CD PRO A 19 -15.068 5.383 -2.033 1.00 0.00 C ATOM 0 HA PRO A 19 -11.877 4.414 -1.709 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.191 7.049 -2.273 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -12.787 5.963 -3.512 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.349 7.244 -1.237 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.714 7.293 -2.950 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -15.823 5.437 -1.249 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -15.586 5.128 -2.958 1.00 0.00 H new ATOM 244 N GLN A 20 -13.081 4.971 0.854 1.00 0.00 N ATOM 245 CA GLN A 20 -12.832 5.342 2.240 1.00 0.00 C ATOM 246 C GLN A 20 -11.605 4.640 2.801 1.00 0.00 C ATOM 247 O GLN A 20 -10.755 5.304 3.396 1.00 0.00 O ATOM 248 CB GLN A 20 -14.066 5.135 3.084 1.00 0.00 C ATOM 249 CG GLN A 20 -15.226 5.933 2.590 1.00 0.00 C ATOM 250 CD GLN A 20 -16.274 5.072 1.904 1.00 0.00 C ATOM 251 OE1 GLN A 20 -16.077 3.868 1.744 1.00 0.00 O ATOM 252 NE2 GLN A 20 -17.399 5.659 1.487 1.00 0.00 N ATOM 0 H GLN A 20 -13.731 4.196 0.724 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.605 6.408 2.270 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -14.329 4.077 3.087 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.849 5.412 4.116 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.684 6.459 3.428 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.871 6.692 1.893 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -17.537 6.659 1.632 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -18.121 5.107 1.023 1.00 0.00 H new ATOM 261 N CYS A 21 -11.451 3.355 2.598 1.00 0.00 N ATOM 262 CA CYS A 21 -10.243 2.705 3.090 1.00 0.00 C ATOM 263 C CYS A 21 -9.005 3.198 2.304 1.00 0.00 C ATOM 264 O CYS A 21 -7.885 2.755 2.547 1.00 0.00 O ATOM 265 CB CYS A 21 -10.363 1.178 3.028 1.00 0.00 C ATOM 266 SG CYS A 21 -11.404 0.434 4.332 1.00 0.00 S ATOM 0 H CYS A 21 -12.115 2.749 2.115 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.117 2.979 4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.770 0.899 2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.364 0.747 3.091 1.00 0.00 H new ATOM 271 N CYS A 22 -9.231 4.128 1.362 1.00 0.00 N ATOM 272 CA CYS A 22 -8.198 4.716 0.511 1.00 0.00 C ATOM 273 C CYS A 22 -8.041 6.184 0.912 1.00 0.00 C ATOM 274 O CYS A 22 -7.482 6.997 0.177 1.00 0.00 O ATOM 275 CB CYS A 22 -8.594 4.632 -0.941 1.00 0.00 C ATOM 276 SG CYS A 22 -9.323 3.029 -1.399 1.00 0.00 S ATOM 0 H CYS A 22 -10.162 4.497 1.171 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.261 4.174 0.640 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.309 5.424 -1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -7.716 4.814 -1.561 1.00 0.00 H new ATOM 281 N GLY A 23 -8.514 6.474 2.120 1.00 0.00 N ATOM 282 CA GLY A 23 -8.424 7.811 2.706 1.00 0.00 C ATOM 283 C GLY A 23 -9.056 8.915 1.871 1.00 0.00 C ATOM 284 O GLY A 23 -9.358 9.990 2.387 1.00 0.00 O ATOM 0 H GLY A 23 -8.971 5.790 2.722 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.902 7.796 3.686 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.373 8.052 2.867 1.00 0.00 H new ATOM 288 N ARG A 24 -9.258 8.654 0.590 1.00 0.00 N ATOM 289 CA ARG A 24 -9.861 9.639 -0.309 1.00 0.00 C ATOM 290 C ARG A 24 -10.784 8.957 -1.312 1.00 0.00 C ATOM 291 O ARG A 24 -10.269 8.395 -2.302 1.00 0.00 O ATOM 292 CB ARG A 24 -8.790 10.451 -1.061 1.00 0.00 C ATOM 293 CG ARG A 24 -7.512 10.704 -0.268 1.00 0.00 C ATOM 294 CD ARG A 24 -6.880 12.035 -0.647 1.00 0.00 C ATOM 295 NE ARG A 24 -7.006 13.023 0.423 1.00 0.00 N ATOM 296 CZ ARG A 24 -6.259 13.021 1.524 1.00 0.00 C ATOM 297 NH1 ARG A 24 -5.333 12.088 1.705 1.00 0.00 N ATOM 298 NH2 ARG A 24 -6.438 13.956 2.447 1.00 0.00 N ATOM 299 OXT ARG A 24 -12.014 8.989 -1.100 1.00 0.00 O ATOM 0 H ARG A 24 -9.015 7.770 0.144 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.442 10.326 0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.533 9.925 -1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.218 11.411 -1.351 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.736 10.696 0.799 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.802 9.897 -0.451 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -5.826 11.883 -0.879 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.353 12.417 -1.551 1.00 0.00 H new ATOM 0 HE ARG A 24 -7.707 13.756 0.320 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.191 11.367 0.998 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.764 12.092 2.551 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.148 14.676 2.313 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.866 13.955 3.291 1.00 0.00 H new