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= -0.303 K(o=-0.3,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 128 N ALA A 10 -1.196 1.443 -3.042 1.00 0.00 N ATOM 129 CA ALA A 10 -2.286 2.141 -2.406 1.00 0.00 C ATOM 130 C ALA A 10 -2.199 1.961 -0.900 1.00 0.00 C ATOM 131 O ALA A 10 -1.636 0.979 -0.416 1.00 0.00 O ATOM 132 CB ALA A 10 -3.621 1.635 -2.931 1.00 0.00 C ATOM 0 HA ALA A 10 -2.213 3.203 -2.639 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.432 2.173 -2.440 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.675 1.800 -4.007 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.714 0.569 -2.722 1.00 0.00 H new ATOM 138 N PRO A 11 -2.744 2.906 -0.137 1.00 0.00 N ATOM 139 CA PRO A 11 -2.724 2.864 1.321 1.00 0.00 C ATOM 140 C PRO A 11 -3.948 2.164 1.888 1.00 0.00 C ATOM 141 O PRO A 11 -4.936 2.802 2.252 1.00 0.00 O ATOM 142 CB PRO A 11 -2.762 4.336 1.641 1.00 0.00 C ATOM 143 CG PRO A 11 -3.772 4.823 0.669 1.00 0.00 C ATOM 144 CD PRO A 11 -3.433 4.121 -0.618 1.00 0.00 C ATOM 0 HA PRO A 11 -1.877 2.317 1.736 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.061 4.524 2.672 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.792 4.812 1.498 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.784 4.584 0.996 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.722 5.906 0.555 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.324 3.881 -1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.791 4.728 -1.256 1.00 0.00 H new ATOM 152 N ALA A 12 -3.875 0.852 1.953 1.00 0.00 N ATOM 153 CA ALA A 12 -4.993 0.057 2.473 1.00 0.00 C ATOM 154 C ALA A 12 -6.273 0.378 1.714 1.00 0.00 C ATOM 155 O ALA A 12 -7.317 0.632 2.310 1.00 0.00 O ATOM 156 CB ALA A 12 -5.183 0.337 3.948 1.00 0.00 C ATOM 0 H ALA A 12 -3.065 0.307 1.658 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.763 -1.000 2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.015 -0.257 4.327 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.274 0.074 4.488 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.398 1.396 4.093 1.00 0.00 H new ATOM 162 N CYS A 13 -6.174 0.374 0.395 1.00 0.00 N ATOM 163 CA CYS A 13 -7.294 0.680 -0.464 1.00 0.00 C ATOM 164 C CYS A 13 -7.914 -0.619 -1.013 1.00 0.00 C ATOM 165 O CYS A 13 -7.223 -1.457 -1.592 1.00 0.00 O ATOM 166 CB CYS A 13 -6.765 1.556 -1.607 1.00 0.00 C ATOM 167 SG CYS A 13 -8.034 2.218 -2.724 1.00 0.00 S ATOM 0 H CYS A 13 -5.312 0.158 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.074 1.206 0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.211 2.390 -1.177 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -6.057 0.971 -2.194 1.00 0.00 H new ATOM 172 N MET A 14 -9.224 -0.775 -0.798 1.00 0.00 N ATOM 173 CA MET A 14 -9.981 -1.958 -1.228 1.00 0.00 C ATOM 174 C MET A 14 -11.268 -1.495 -1.909 1.00 0.00 C ATOM 175 O MET A 14 -11.957 -0.635 -1.370 1.00 0.00 O ATOM 176 CB MET A 14 -10.329 -2.797 0.006 1.00 0.00 C ATOM 177 CG MET A 14 -9.151 -3.559 0.571 1.00 0.00 C ATOM 178 SD MET A 14 -8.451 -2.782 2.040 1.00 0.00 S ATOM 179 CE MET A 14 -6.874 -3.625 2.150 1.00 0.00 C ATOM 0 H MET A 14 -9.794 -0.079 -0.317 1.00 0.00 H new ATOM 0 HA MET A 14 -9.391 -2.555 -1.923 1.00 0.00 H new ATOM 0 HB2 MET A 14 -10.732 -2.142 0.779 1.00 0.00 H new ATOM 0 HB3 MET A 14 -11.117 -3.504 -0.256 1.00 0.00 H new ATOM 0 HG2 MET A 14 -9.465 -4.573 0.818 1.00 0.00 H new ATOM 0 HG3 MET A 14 -8.378 -3.642 -0.193 1.00 0.00 H new ATOM 0 HE1 MET A 14 -6.322 -3.252 3.013 1.00 0.00 H new ATOM 0 HE2 MET A 14 -7.041 -4.696 2.261 1.00 0.00 H new ATOM 0 HE3 MET A 14 -6.298 -3.440 1.243 1.00 0.00 H new ATOM 189 N ALA A 15 -11.577 -1.991 -3.110 1.00 0.00 N ATOM 190 CA ALA A 15 -12.764 -1.506 -3.813 1.00 0.00 C ATOM 191 C ALA A 15 -14.031 -1.457 -2.940 1.00 0.00 C ATOM 192 O ALA A 15 -14.753 -0.460 -2.935 1.00 0.00 O ATOM 193 CB ALA A 15 -13.058 -2.326 -5.059 1.00 0.00 C ATOM 0 H ALA A 15 -11.040 -2.705 -3.602 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.514 -0.482 -4.091 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.947 -1.933 -5.552 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.210 -2.268 -5.741 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.228 -3.366 -4.779 1.00 0.00 H new ATOM 199 N SER A 16 -14.314 -2.567 -2.243 1.00 0.00 N ATOM 200 CA SER A 16 -15.515 -2.689 -1.406 1.00 0.00 C ATOM 201 C SER A 16 -15.592 -1.610 -0.329 1.00 0.00 C ATOM 202 O SER A 16 -16.671 -1.114 -0.006 1.00 0.00 O ATOM 203 CB SER A 16 -15.563 -4.084 -0.758 1.00 0.00 C ATOM 204 OG SER A 16 -16.561 -4.886 -1.365 1.00 0.00 O ATOM 0 H SER A 16 -13.723 -3.398 -2.243 1.00 0.00 H new ATOM 0 HA SER A 16 -16.377 -2.552 -2.058 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.592 -4.569 -0.855 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.766 -3.988 0.309 1.00 0.00 H new ATOM 0 HG SER A 16 -16.574 -5.769 -0.940 1.00 0.00 H new ATOM 210 N CYS A 17 -14.440 -1.237 0.199 1.00 0.00 N ATOM 211 CA CYS A 17 -14.324 -0.227 1.193 1.00 0.00 C ATOM 212 C CYS A 17 -13.838 1.075 0.597 1.00 0.00 C ATOM 213 O CYS A 17 -13.775 2.085 1.292 1.00 0.00 O ATOM 214 CB CYS A 17 -13.414 -0.650 2.355 1.00 0.00 C ATOM 215 SG CYS A 17 -13.284 0.614 3.666 1.00 0.00 S ATOM 0 H CYS A 17 -13.546 -1.649 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 17 -15.325 -0.077 1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -13.795 -1.575 2.788 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -12.418 -0.866 1.968 1.00 0.00 H new ATOM 220 N ALA A 18 -13.517 1.081 -0.684 1.00 0.00 N ATOM 221 CA ALA A 18 -13.067 2.293 -1.293 1.00 0.00 C ATOM 222 C ALA A 18 -14.263 3.156 -1.615 1.00 0.00 C ATOM 223 O ALA A 18 -15.375 2.655 -1.782 1.00 0.00 O ATOM 224 CB ALA A 18 -12.207 2.026 -2.517 1.00 0.00 C ATOM 0 H ALA A 18 -13.562 0.271 -1.302 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.427 2.828 -0.592 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.886 2.973 -2.950 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.332 1.444 -2.227 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -12.785 1.468 -3.254 1.00 0.00 H new ATOM 230 N PRO A 19 -14.067 4.471 -1.667 1.00 0.00 N ATOM 231 CA PRO A 19 -12.766 5.121 -1.476 1.00 0.00 C ATOM 232 C PRO A 19 -12.540 5.646 -0.059 1.00 0.00 C ATOM 233 O PRO A 19 -11.726 6.541 0.164 1.00 0.00 O ATOM 234 CB PRO A 19 -12.931 6.307 -2.392 1.00 0.00 C ATOM 235 CG PRO A 19 -14.326 6.732 -2.079 1.00 0.00 C ATOM 236 CD PRO A 19 -15.105 5.456 -1.963 1.00 0.00 C ATOM 0 HA PRO A 19 -11.931 4.445 -1.662 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -12.206 7.093 -2.181 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -12.810 6.035 -3.441 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -14.365 7.304 -1.152 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.730 7.370 -2.865 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -15.851 5.508 -1.170 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -15.636 5.220 -2.886 1.00 0.00 H new ATOM 244 N GLN A 20 -13.114 4.986 0.905 1.00 0.00 N ATOM 245 CA GLN A 20 -12.860 5.352 2.288 1.00 0.00 C ATOM 246 C GLN A 20 -11.619 4.661 2.832 1.00 0.00 C ATOM 247 O GLN A 20 -10.772 5.329 3.426 1.00 0.00 O ATOM 248 CB GLN A 20 -14.084 5.128 3.140 1.00 0.00 C ATOM 249 CG GLN A 20 -15.252 5.920 2.658 1.00 0.00 C ATOM 250 CD GLN A 20 -16.294 5.058 1.963 1.00 0.00 C ATOM 251 OE1 GLN A 20 -16.088 3.856 1.793 1.00 0.00 O ATOM 252 NE2 GLN A 20 -17.421 5.642 1.550 1.00 0.00 N ATOM 0 H GLN A 20 -13.753 4.202 0.774 1.00 0.00 H new ATOM 0 HA GLN A 20 -12.647 6.420 2.325 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -14.339 4.068 3.137 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -13.862 5.400 4.172 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -15.713 6.432 3.503 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -14.905 6.691 1.970 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -17.565 6.640 1.704 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -18.139 5.090 1.080 1.00 0.00 H new ATOM 261 N CYS A 21 -11.452 3.383 2.610 1.00 0.00 N ATOM 262 CA CYS A 21 -10.233 2.737 3.076 1.00 0.00 C ATOM 263 C CYS A 21 -9.016 3.245 2.265 1.00 0.00 C ATOM 264 O CYS A 21 -7.882 2.839 2.504 1.00 0.00 O ATOM 265 CB CYS A 21 -10.351 1.212 3.010 1.00 0.00 C ATOM 266 SG CYS A 21 -11.373 0.469 4.329 1.00 0.00 S ATOM 0 H CYS A 21 -12.115 2.777 2.126 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.082 3.002 4.123 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.772 0.935 2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -9.351 0.781 3.058 1.00 0.00 H new ATOM 271 N CYS A 22 -9.281 4.156 1.312 1.00 0.00 N ATOM 272 CA CYS A 22 -8.277 4.768 0.444 1.00 0.00 C ATOM 273 C CYS A 22 -8.218 6.249 0.828 1.00 0.00 C ATOM 274 O CYS A 22 -7.724 7.095 0.085 1.00 0.00 O ATOM 275 CB CYS A 22 -8.679 4.658 -1.005 1.00 0.00 C ATOM 276 SG CYS A 22 -9.373 3.037 -1.450 1.00 0.00 S ATOM 0 H CYS A 22 -10.226 4.491 1.125 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.316 4.269 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.413 5.432 -1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -7.808 4.855 -1.630 1.00 0.00 H new ATOM 281 N GLY A 23 -8.723 6.509 2.030 1.00 0.00 N ATOM 282 CA GLY A 23 -8.748 7.848 2.603 1.00 0.00 C ATOM 283 C GLY A 23 -9.650 8.812 1.855 1.00 0.00 C ATOM 284 O GLY A 23 -10.471 9.501 2.460 1.00 0.00 O ATOM 0 H GLY A 23 -9.127 5.794 2.635 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.079 7.784 3.640 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.734 8.248 2.616 1.00 0.00 H new ATOM 288 N ARG A 24 -9.495 8.859 0.544 1.00 0.00 N ATOM 289 CA ARG A 24 -10.297 9.745 -0.297 1.00 0.00 C ATOM 290 C ARG A 24 -10.851 8.991 -1.503 1.00 0.00 C ATOM 291 O ARG A 24 -11.989 9.295 -1.918 1.00 0.00 O ATOM 292 CB ARG A 24 -9.467 10.963 -0.746 1.00 0.00 C ATOM 293 CG ARG A 24 -8.926 10.880 -2.171 1.00 0.00 C ATOM 294 CD ARG A 24 -8.194 12.155 -2.561 1.00 0.00 C ATOM 295 NE ARG A 24 -7.280 12.604 -1.514 1.00 0.00 N ATOM 296 CZ ARG A 24 -6.810 13.846 -1.424 1.00 0.00 C ATOM 297 NH1 ARG A 24 -7.162 14.764 -2.316 1.00 0.00 N ATOM 298 NH2 ARG A 24 -5.984 14.173 -0.438 1.00 0.00 N ATOM 299 OXT ARG A 24 -10.141 8.106 -2.024 1.00 0.00 O ATOM 0 H ARG A 24 -8.819 8.293 0.032 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.140 10.106 0.292 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.084 11.857 -0.658 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.628 11.086 -0.061 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.250 10.030 -2.256 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.748 10.704 -2.864 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.635 11.985 -3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.920 12.941 -2.769 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.985 11.926 -0.811 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.796 14.519 -3.076 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.798 15.714 -2.241 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.709 13.473 0.251 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -5.624 15.125 -0.369 1.00 0.00 H new