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=-0.00145 USER MOD Single : A 20 GLN : amide:sc= -0.315 K(o=-0.32,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 128 N ALA A 10 -1.276 1.529 -3.150 1.00 0.00 N ATOM 129 CA ALA A 10 -2.399 2.144 -2.483 1.00 0.00 C ATOM 130 C ALA A 10 -2.283 1.926 -0.983 1.00 0.00 C ATOM 131 O ALA A 10 -1.758 0.907 -0.535 1.00 0.00 O ATOM 132 CB ALA A 10 -3.708 1.574 -3.007 1.00 0.00 C ATOM 0 HA ALA A 10 -2.392 3.215 -2.687 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.543 2.049 -2.493 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.785 1.764 -4.077 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.735 0.499 -2.827 1.00 0.00 H new ATOM 138 N PRO A 11 -2.762 2.880 -0.185 1.00 0.00 N ATOM 139 CA PRO A 11 -2.708 2.800 1.272 1.00 0.00 C ATOM 140 C PRO A 11 -3.942 2.123 1.847 1.00 0.00 C ATOM 141 O PRO A 11 -4.923 2.777 2.199 1.00 0.00 O ATOM 142 CB PRO A 11 -2.692 4.264 1.631 1.00 0.00 C ATOM 143 CG PRO A 11 -3.709 4.804 0.695 1.00 0.00 C ATOM 144 CD PRO A 11 -3.404 4.136 -0.619 1.00 0.00 C ATOM 0 HA PRO A 11 -1.869 2.219 1.654 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.961 4.435 2.673 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.711 4.714 1.477 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.720 4.574 1.032 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.638 5.889 0.615 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.306 3.952 -1.202 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.741 4.740 -1.239 1.00 0.00 H new ATOM 152 N ALA A 12 -3.884 0.811 1.933 1.00 0.00 N ATOM 153 CA ALA A 12 -5.011 0.037 2.462 1.00 0.00 C ATOM 154 C ALA A 12 -6.288 0.362 1.699 1.00 0.00 C ATOM 155 O ALA A 12 -7.335 0.608 2.291 1.00 0.00 O ATOM 156 CB ALA A 12 -5.198 0.339 3.934 1.00 0.00 C ATOM 0 H ALA A 12 -3.080 0.252 1.648 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.793 -1.024 2.338 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.037 -0.240 4.320 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.292 0.072 4.478 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.400 1.402 4.065 1.00 0.00 H new ATOM 162 N CYS A 13 -6.183 0.369 0.379 1.00 0.00 N ATOM 163 CA CYS A 13 -7.300 0.681 -0.482 1.00 0.00 C ATOM 164 C CYS A 13 -7.914 -0.617 -1.039 1.00 0.00 C ATOM 165 O CYS A 13 -7.219 -1.450 -1.619 1.00 0.00 O ATOM 166 CB CYS A 13 -6.768 1.562 -1.620 1.00 0.00 C ATOM 167 SG CYS A 13 -8.033 2.244 -2.732 1.00 0.00 S ATOM 0 H CYS A 13 -5.319 0.158 -0.120 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.081 1.206 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.207 2.389 -1.185 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.065 0.976 -2.212 1.00 0.00 H new ATOM 172 N MET A 14 -9.222 -0.777 -0.830 1.00 0.00 N ATOM 173 CA MET A 14 -9.975 -1.959 -1.266 1.00 0.00 C ATOM 174 C MET A 14 -11.253 -1.489 -1.957 1.00 0.00 C ATOM 175 O MET A 14 -11.952 -0.641 -1.413 1.00 0.00 O ATOM 176 CB MET A 14 -10.335 -2.800 -0.036 1.00 0.00 C ATOM 177 CG MET A 14 -9.158 -3.553 0.544 1.00 0.00 C ATOM 178 SD MET A 14 -8.477 -2.766 2.016 1.00 0.00 S ATOM 179 CE MET A 14 -9.026 -3.899 3.289 1.00 0.00 C ATOM 0 H MET A 14 -9.796 -0.084 -0.349 1.00 0.00 H new ATOM 0 HA MET A 14 -9.380 -2.560 -1.954 1.00 0.00 H new ATOM 0 HB2 MET A 14 -10.753 -2.148 0.731 1.00 0.00 H new ATOM 0 HB3 MET A 14 -11.114 -3.512 -0.308 1.00 0.00 H new ATOM 0 HG2 MET A 14 -9.469 -4.568 0.792 1.00 0.00 H new ATOM 0 HG3 MET A 14 -8.377 -3.635 -0.212 1.00 0.00 H new ATOM 0 HE1 MET A 14 -8.682 -3.548 4.262 1.00 0.00 H new ATOM 0 HE2 MET A 14 -10.115 -3.950 3.286 1.00 0.00 H new ATOM 0 HE3 MET A 14 -8.616 -4.890 3.095 1.00 0.00 H new ATOM 189 N ALA A 15 -11.539 -1.960 -3.172 1.00 0.00 N ATOM 190 CA ALA A 15 -12.713 -1.460 -3.886 1.00 0.00 C ATOM 191 C ALA A 15 -13.996 -1.432 -3.037 1.00 0.00 C ATOM 192 O ALA A 15 -14.732 -0.444 -3.037 1.00 0.00 O ATOM 193 CB ALA A 15 -12.980 -2.249 -5.158 1.00 0.00 C ATOM 0 H ALA A 15 -10.993 -2.664 -3.669 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.460 -0.429 -4.135 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.860 -1.846 -5.658 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.119 -2.172 -5.821 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.153 -3.296 -4.907 1.00 0.00 H new ATOM 199 N SER A 16 -14.277 -2.549 -2.352 1.00 0.00 N ATOM 200 CA SER A 16 -15.492 -2.695 -1.539 1.00 0.00 C ATOM 201 C SER A 16 -15.594 -1.641 -0.447 1.00 0.00 C ATOM 202 O SER A 16 -16.680 -1.153 -0.133 1.00 0.00 O ATOM 203 CB SER A 16 -15.521 -4.087 -0.904 1.00 0.00 C ATOM 204 OG SER A 16 -14.517 -4.218 0.087 1.00 0.00 O ATOM 0 H SER A 16 -13.673 -3.371 -2.345 1.00 0.00 H new ATOM 0 HA SER A 16 -16.344 -2.560 -2.205 1.00 0.00 H new ATOM 0 HB2 SER A 16 -16.500 -4.267 -0.460 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.377 -4.844 -1.674 1.00 0.00 H new ATOM 0 HG SER A 16 -14.558 -5.116 0.478 1.00 0.00 H new ATOM 210 N CYS A 17 -14.454 -1.284 0.104 1.00 0.00 N ATOM 211 CA CYS A 17 -14.352 -0.294 1.122 1.00 0.00 C ATOM 212 C CYS A 17 -13.870 1.023 0.556 1.00 0.00 C ATOM 213 O CYS A 17 -13.835 2.025 1.266 1.00 0.00 O ATOM 214 CB CYS A 17 -13.439 -0.729 2.278 1.00 0.00 C ATOM 215 SG CYS A 17 -13.326 0.516 3.608 1.00 0.00 S ATOM 0 H CYS A 17 -13.557 -1.692 -0.159 1.00 0.00 H new ATOM 0 HA CYS A 17 -15.357 -0.165 1.524 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -13.811 -1.665 2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -12.440 -0.928 1.889 1.00 0.00 H new ATOM 220 N ALA A 18 -13.528 1.050 -0.718 1.00 0.00 N ATOM 221 CA ALA A 18 -13.087 2.273 -1.306 1.00 0.00 C ATOM 222 C ALA A 18 -14.294 3.121 -1.618 1.00 0.00 C ATOM 223 O ALA A 18 -15.402 2.606 -1.768 1.00 0.00 O ATOM 224 CB ALA A 18 -12.215 2.037 -2.529 1.00 0.00 C ATOM 0 H ALA A 18 -13.550 0.247 -1.346 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.453 2.805 -0.597 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.903 2.995 -2.944 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.335 1.461 -2.243 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.782 1.485 -3.279 1.00 0.00 H new ATOM 230 N PRO A 19 -14.117 4.436 -1.679 1.00 0.00 N ATOM 231 CA PRO A 19 -12.822 5.109 -1.509 1.00 0.00 C ATOM 232 C PRO A 19 -12.574 5.624 -0.090 1.00 0.00 C ATOM 233 O PRO A 19 -11.742 6.504 0.134 1.00 0.00 O ATOM 234 CB PRO A 19 -13.033 6.293 -2.426 1.00 0.00 C ATOM 235 CG PRO A 19 -14.428 6.689 -2.091 1.00 0.00 C ATOM 236 CD PRO A 19 -15.179 5.400 -1.968 1.00 0.00 C ATOM 0 HA PRO A 19 -11.974 4.455 -1.712 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.321 7.095 -2.229 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -12.925 6.022 -3.476 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.464 7.257 -1.161 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.856 7.322 -2.868 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -15.920 5.438 -1.170 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -15.712 5.152 -2.886 1.00 0.00 H new ATOM 244 N GLN A 20 -13.148 4.965 0.878 1.00 0.00 N ATOM 245 CA GLN A 20 -12.882 5.318 2.265 1.00 0.00 C ATOM 246 C GLN A 20 -11.642 4.616 2.798 1.00 0.00 C ATOM 247 O GLN A 20 -10.785 5.278 3.384 1.00 0.00 O ATOM 248 CB GLN A 20 -14.102 5.096 3.125 1.00 0.00 C ATOM 249 CG GLN A 20 -15.273 5.894 2.657 1.00 0.00 C ATOM 250 CD GLN A 20 -16.328 5.034 1.978 1.00 0.00 C ATOM 251 OE1 GLN A 20 -16.127 3.833 1.802 1.00 0.00 O ATOM 252 NE2 GLN A 20 -17.461 5.621 1.584 1.00 0.00 N ATOM 0 H GLN A 20 -13.796 4.189 0.746 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.661 6.385 2.306 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -14.360 4.037 3.120 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.871 5.363 4.156 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.721 6.410 3.507 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.932 6.661 1.962 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -17.600 6.619 1.743 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -18.187 5.071 1.124 1.00 0.00 H new ATOM 261 N CYS A 21 -11.490 3.332 2.583 1.00 0.00 N ATOM 262 CA CYS A 21 -10.274 2.681 3.051 1.00 0.00 C ATOM 263 C CYS A 21 -9.045 3.197 2.262 1.00 0.00 C ATOM 264 O CYS A 21 -7.916 2.780 2.507 1.00 0.00 O ATOM 265 CB CYS A 21 -10.390 1.155 2.967 1.00 0.00 C ATOM 266 SG CYS A 21 -11.415 0.392 4.275 1.00 0.00 S ATOM 0 H CYS A 21 -12.160 2.729 2.106 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.135 2.937 4.101 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.808 0.889 1.996 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.389 0.725 3.012 1.00 0.00 H new ATOM 271 N CYS A 22 -9.292 4.123 1.321 1.00 0.00 N ATOM 272 CA CYS A 22 -8.274 4.741 0.472 1.00 0.00 C ATOM 273 C CYS A 22 -8.154 6.207 0.896 1.00 0.00 C ATOM 274 O CYS A 22 -7.615 7.046 0.176 1.00 0.00 O ATOM 275 CB CYS A 22 -8.674 4.668 -0.980 1.00 0.00 C ATOM 276 SG CYS A 22 -9.377 3.059 -1.460 1.00 0.00 S ATOM 0 H CYS A 22 -10.232 4.468 1.129 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.325 4.218 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.404 5.451 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -7.801 4.874 -1.600 1.00 0.00 H new ATOM 281 N GLY A 23 -8.634 6.459 2.110 1.00 0.00 N ATOM 282 CA GLY A 23 -8.582 7.785 2.729 1.00 0.00 C ATOM 283 C GLY A 23 -9.225 8.895 1.910 1.00 0.00 C ATOM 284 O GLY A 23 -9.568 9.947 2.450 1.00 0.00 O ATOM 0 H GLY A 23 -9.072 5.749 2.696 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.074 7.737 3.700 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.539 8.045 2.912 1.00 0.00 H new ATOM 288 N ARG A 24 -9.392 8.669 0.619 1.00 0.00 N ATOM 289 CA ARG A 24 -10.001 9.664 -0.264 1.00 0.00 C ATOM 290 C ARG A 24 -10.900 8.991 -1.295 1.00 0.00 C ATOM 291 O ARG A 24 -10.361 8.429 -2.273 1.00 0.00 O ATOM 292 CB ARG A 24 -8.936 10.512 -0.984 1.00 0.00 C ATOM 293 CG ARG A 24 -7.660 10.749 -0.182 1.00 0.00 C ATOM 294 CD ARG A 24 -7.045 12.100 -0.509 1.00 0.00 C ATOM 295 NE ARG A 24 -5.612 12.130 -0.225 1.00 0.00 N ATOM 296 CZ ARG A 24 -4.775 13.032 -0.731 1.00 0.00 C ATOM 297 NH1 ARG A 24 -5.223 13.979 -1.547 1.00 0.00 N ATOM 298 NH2 ARG A 24 -3.486 12.987 -0.422 1.00 0.00 N ATOM 299 OXT ARG A 24 -12.136 9.028 -1.117 1.00 0.00 O ATOM 0 H ARG A 24 -9.116 7.805 0.152 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.601 10.325 0.362 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.674 10.022 -1.922 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.372 11.477 -1.240 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.883 10.697 0.884 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.941 9.958 -0.396 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.211 12.329 -1.562 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -7.546 12.876 0.069 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.231 11.418 0.398 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -6.213 14.017 -1.789 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.577 14.668 -1.932 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.137 12.261 0.203 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.844 13.678 -0.810 1.00 0.00 H new