USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 10 THR OG1 : rot 180:sc= 0.0757 USER MOD Single : A 14 ASN : amide:sc= -2.33 K(o=-2.3,f=-3.4) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -8.311 7.558 3.314 1.00 0.00 N ATOM 127 CA ASP A 9 -7.220 8.541 3.554 1.00 0.00 C ATOM 128 C ASP A 9 -6.251 8.539 2.379 1.00 0.00 C ATOM 129 O ASP A 9 -6.568 7.970 1.371 1.00 0.00 O ATOM 130 CB ASP A 9 -6.474 8.189 4.843 1.00 0.00 C ATOM 131 CG ASP A 9 -6.165 9.471 5.617 1.00 0.00 C ATOM 132 OD1 ASP A 9 -6.836 10.460 5.375 1.00 0.00 O ATOM 133 OD2 ASP A 9 -5.262 9.442 6.436 1.00 0.00 O ATOM 0 HA ASP A 9 -7.655 9.535 3.655 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.078 7.519 5.454 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.550 7.661 4.609 1.00 0.00 H new ATOM 138 N THR A 10 -5.103 9.169 2.495 1.00 0.00 N ATOM 139 CA THR A 10 -4.125 9.268 1.336 1.00 0.00 C ATOM 140 C THR A 10 -4.305 8.042 0.450 1.00 0.00 C ATOM 141 O THR A 10 -3.571 7.077 0.535 1.00 0.00 O ATOM 142 CB THR A 10 -2.698 9.275 1.890 1.00 0.00 C ATOM 143 OG1 THR A 10 -2.682 9.942 3.145 1.00 0.00 O ATOM 144 CG2 THR A 10 -1.774 10.002 0.912 1.00 0.00 C ATOM 0 H THR A 10 -4.790 9.628 3.350 1.00 0.00 H new ATOM 0 HA THR A 10 -4.304 10.179 0.765 1.00 0.00 H new ATOM 0 HB THR A 10 -2.352 8.249 2.019 1.00 0.00 H new ATOM 0 HG1 THR A 10 -1.769 9.946 3.502 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.758 10.007 1.307 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.787 9.490 -0.050 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.117 11.028 0.781 1.00 0.00 H new ATOM 152 N PHE A 11 -5.383 8.056 -0.326 1.00 0.00 N ATOM 153 CA PHE A 11 -5.770 6.875 -1.146 1.00 0.00 C ATOM 154 C PHE A 11 -5.453 5.650 -0.317 1.00 0.00 C ATOM 155 O PHE A 11 -5.067 4.606 -0.804 1.00 0.00 O ATOM 156 CB PHE A 11 -5.047 6.830 -2.470 1.00 0.00 C ATOM 157 CG PHE A 11 -3.755 7.607 -2.385 1.00 0.00 C ATOM 158 CD1 PHE A 11 -3.784 9.005 -2.298 1.00 0.00 C ATOM 159 CD2 PHE A 11 -2.530 6.931 -2.393 1.00 0.00 C ATOM 160 CE1 PHE A 11 -2.586 9.725 -2.219 1.00 0.00 C ATOM 161 CE2 PHE A 11 -1.334 7.651 -2.313 1.00 0.00 C ATOM 162 CZ PHE A 11 -1.360 9.048 -2.226 1.00 0.00 C ATOM 0 H PHE A 11 -6.010 8.856 -0.416 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.830 6.927 -1.394 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.840 5.796 -2.745 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -5.680 7.248 -3.253 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.730 9.527 -2.292 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.508 5.853 -2.461 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.607 10.803 -2.153 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.389 7.129 -2.318 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.436 9.603 -2.164 1.00 0.00 H new ATOM 172 N LEU A 12 -5.619 5.814 0.959 1.00 0.00 N ATOM 173 CA LEU A 12 -5.349 4.736 1.910 1.00 0.00 C ATOM 174 C LEU A 12 -6.470 3.731 1.750 1.00 0.00 C ATOM 175 O LEU A 12 -6.358 2.585 2.128 1.00 0.00 O ATOM 176 CB LEU A 12 -5.320 5.333 3.329 1.00 0.00 C ATOM 177 CG LEU A 12 -3.923 5.156 3.928 1.00 0.00 C ATOM 178 CD1 LEU A 12 -3.228 6.516 4.019 1.00 0.00 C ATOM 179 CD2 LEU A 12 -4.043 4.554 5.330 1.00 0.00 C ATOM 0 H LEU A 12 -5.941 6.683 1.385 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.390 4.248 1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -5.582 6.391 3.296 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.062 4.841 3.958 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.339 4.491 3.292 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.233 6.388 4.446 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.142 6.948 3.022 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.813 7.182 4.654 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.049 4.427 5.758 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.628 5.221 5.963 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.538 3.585 5.269 1.00 0.00 H new ATOM 191 N ASP A 13 -7.571 4.161 1.182 1.00 0.00 N ATOM 192 CA ASP A 13 -8.706 3.187 1.005 1.00 0.00 C ATOM 193 C ASP A 13 -8.198 1.951 0.254 1.00 0.00 C ATOM 194 O ASP A 13 -8.215 0.850 0.766 1.00 0.00 O ATOM 195 CB ASP A 13 -9.861 3.823 0.209 1.00 0.00 C ATOM 196 CG ASP A 13 -10.655 2.754 -0.554 1.00 0.00 C ATOM 197 OD1 ASP A 13 -11.073 1.795 0.072 1.00 0.00 O ATOM 198 OD2 ASP A 13 -10.830 2.917 -1.750 1.00 0.00 O ATOM 0 H ASP A 13 -7.736 5.109 0.842 1.00 0.00 H new ATOM 0 HA ASP A 13 -9.077 2.906 1.991 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -10.524 4.358 0.888 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.464 4.556 -0.493 1.00 0.00 H new ATOM 203 N ASN A 14 -7.764 2.128 -0.962 1.00 0.00 N ATOM 204 CA ASN A 14 -7.275 0.968 -1.753 1.00 0.00 C ATOM 205 C ASN A 14 -6.160 0.256 -0.991 1.00 0.00 C ATOM 206 O ASN A 14 -6.154 -0.953 -0.889 1.00 0.00 O ATOM 207 CB ASN A 14 -6.737 1.456 -3.101 1.00 0.00 C ATOM 208 CG ASN A 14 -6.290 0.256 -3.937 1.00 0.00 C ATOM 209 OD1 ASN A 14 -6.984 -0.739 -4.012 1.00 0.00 O ATOM 210 ND2 ASN A 14 -5.152 0.305 -4.574 1.00 0.00 N ATOM 0 H ASN A 14 -7.727 3.027 -1.442 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.100 0.275 -1.918 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.508 2.015 -3.631 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.900 2.136 -2.946 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.846 -0.491 -5.134 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.568 1.139 -4.512 1.00 0.00 H new ATOM 217 N MET A 15 -5.224 1.008 -0.459 1.00 0.00 N ATOM 218 CA MET A 15 -4.081 0.396 0.305 1.00 0.00 C ATOM 219 C MET A 15 -3.784 -1.010 -0.225 1.00 0.00 C ATOM 220 O MET A 15 -3.649 -1.954 0.530 1.00 0.00 O ATOM 221 CB MET A 15 -4.444 0.312 1.789 1.00 0.00 C ATOM 222 CG MET A 15 -3.215 -0.119 2.591 1.00 0.00 C ATOM 223 SD MET A 15 -3.739 -0.732 4.212 1.00 0.00 S ATOM 224 CE MET A 15 -2.556 0.213 5.204 1.00 0.00 C ATOM 0 H MET A 15 -5.200 2.026 -0.520 1.00 0.00 H new ATOM 0 HA MET A 15 -3.196 1.020 0.177 1.00 0.00 H new ATOM 0 HB2 MET A 15 -4.801 1.279 2.142 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.256 -0.401 1.936 1.00 0.00 H new ATOM 0 HG2 MET A 15 -2.671 -0.896 2.054 1.00 0.00 H new ATOM 0 HG3 MET A 15 -2.532 0.722 2.711 1.00 0.00 H new ATOM 0 HE1 MET A 15 -2.702 -0.015 6.260 1.00 0.00 H new ATOM 0 HE2 MET A 15 -1.541 -0.055 4.912 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.712 1.279 5.038 1.00 0.00 H new ATOM 234 N ARG A 16 -3.704 -1.161 -1.517 1.00 0.00 N ATOM 235 CA ARG A 16 -3.439 -2.505 -2.101 1.00 0.00 C ATOM 236 C ARG A 16 -1.935 -2.774 -2.144 1.00 0.00 C ATOM 237 O ARG A 16 -1.375 -3.046 -3.188 1.00 0.00 O ATOM 238 CB ARG A 16 -4.007 -2.561 -3.518 1.00 0.00 C ATOM 239 CG ARG A 16 -4.394 -4.001 -3.858 1.00 0.00 C ATOM 240 CD ARG A 16 -5.721 -4.007 -4.619 1.00 0.00 C ATOM 241 NE ARG A 16 -5.465 -3.759 -6.067 1.00 0.00 N ATOM 242 CZ ARG A 16 -5.975 -2.708 -6.647 1.00 0.00 C ATOM 243 NH1 ARG A 16 -5.213 -1.687 -6.934 1.00 0.00 N ATOM 244 NH2 ARG A 16 -7.247 -2.673 -6.939 1.00 0.00 N ATOM 0 H ARG A 16 -3.811 -0.408 -2.197 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.917 -3.264 -1.481 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.878 -1.911 -3.597 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.269 -2.194 -4.231 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.614 -4.465 -4.462 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -4.483 -4.590 -2.945 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.224 -4.965 -4.487 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.385 -3.240 -4.220 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.892 -4.410 -6.603 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.219 -1.712 -6.705 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.611 -0.865 -7.388 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.844 -3.469 -6.714 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -7.644 -1.850 -7.393 1.00 0.00 H new ATOM 258 N VAL A 17 -1.279 -2.711 -1.021 1.00 0.00 N ATOM 259 CA VAL A 17 0.187 -2.978 -1.002 1.00 0.00 C ATOM 260 C VAL A 17 0.940 -1.776 -1.574 1.00 0.00 C ATOM 261 O VAL A 17 1.854 -1.922 -2.362 1.00 0.00 O ATOM 262 CB VAL A 17 0.482 -4.217 -1.849 1.00 0.00 C ATOM 263 CG1 VAL A 17 1.822 -4.820 -1.426 1.00 0.00 C ATOM 264 CG2 VAL A 17 -0.629 -5.248 -1.641 1.00 0.00 C ATOM 0 H VAL A 17 -1.692 -2.487 -0.116 1.00 0.00 H new ATOM 0 HA VAL A 17 0.513 -3.147 0.024 1.00 0.00 H new ATOM 0 HB VAL A 17 0.529 -3.936 -2.901 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.031 -5.703 -2.030 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.614 -4.085 -1.571 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.778 -5.103 -0.374 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.422 -6.133 -2.243 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.673 -5.528 -0.588 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.585 -4.819 -1.943 1.00 0.00 H new ATOM 274 N GLY A 18 0.570 -0.588 -1.181 1.00 0.00 N ATOM 275 CA GLY A 18 1.273 0.619 -1.702 1.00 0.00 C ATOM 276 C GLY A 18 0.370 1.356 -2.694 1.00 0.00 C ATOM 277 O GLY A 18 -0.764 0.971 -2.904 1.00 0.00 O ATOM 0 H GLY A 18 -0.187 -0.401 -0.523 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.539 1.280 -0.878 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.203 0.327 -2.190 1.00 0.00 H new