USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 9 GLN : amide:sc= -0.455 X(o=-0.45,f=-0.45) USER MOD Single : A 12 SER OG : rot 27:sc= 0.865 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 7 5.821 -7.225 -16.730 1.00 0.00 N ATOM 105 CA GLY A 7 5.191 -8.092 -17.711 1.00 0.00 C ATOM 106 C GLY A 7 4.187 -7.315 -18.564 1.00 0.00 C ATOM 107 O GLY A 7 4.309 -7.271 -19.788 1.00 0.00 O ATOM 0 HA2 GLY A 7 5.953 -8.535 -18.353 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.684 -8.913 -17.204 1.00 0.00 H new ATOM 111 N GLU A 8 3.216 -6.722 -17.886 1.00 0.00 N ATOM 112 CA GLU A 8 2.191 -5.949 -18.567 1.00 0.00 C ATOM 113 C GLU A 8 2.454 -4.452 -18.396 1.00 0.00 C ATOM 114 O GLU A 8 3.146 -4.041 -17.465 1.00 0.00 O ATOM 115 CB GLU A 8 0.796 -6.322 -18.060 1.00 0.00 C ATOM 116 CG GLU A 8 -0.212 -6.365 -19.210 1.00 0.00 C ATOM 117 CD GLU A 8 -1.592 -6.798 -18.714 1.00 0.00 C ATOM 118 OE1 GLU A 8 -1.996 -7.951 -18.931 1.00 0.00 O ATOM 119 OE2 GLU A 8 -2.254 -5.890 -18.080 1.00 0.00 O ATOM 0 H GLU A 8 3.117 -6.761 -16.872 1.00 0.00 H new ATOM 0 HA GLU A 8 2.231 -6.186 -19.630 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.832 -7.293 -17.567 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.471 -5.597 -17.313 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -0.281 -5.381 -19.675 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.136 -7.056 -19.977 1.00 0.00 H new ATOM 127 N GLN A 9 1.889 -3.676 -19.310 1.00 0.00 N ATOM 128 CA GLN A 9 2.054 -2.233 -19.272 1.00 0.00 C ATOM 129 C GLN A 9 1.152 -1.568 -20.315 1.00 0.00 C ATOM 130 O GLN A 9 1.212 -1.904 -21.497 1.00 0.00 O ATOM 131 CB GLN A 9 3.518 -1.843 -19.485 1.00 0.00 C ATOM 132 CG GLN A 9 3.628 -0.464 -20.139 1.00 0.00 C ATOM 133 CD GLN A 9 5.092 -0.052 -20.307 1.00 0.00 C ATOM 134 OE1 GLN A 9 5.703 -0.245 -21.345 1.00 0.00 O ATOM 135 NE2 GLN A 9 5.619 0.524 -19.230 1.00 0.00 N ATOM 0 H GLN A 9 1.317 -4.020 -20.081 1.00 0.00 H new ATOM 0 HA GLN A 9 1.758 -1.879 -18.285 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.040 -1.838 -18.528 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.009 -2.587 -20.112 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.137 -0.479 -21.112 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.106 0.274 -19.530 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.051 0.656 -18.393 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.591 0.834 -19.241 1.00 0.00 H new ATOM 144 N ILE A 10 0.338 -0.638 -19.839 1.00 0.00 N ATOM 145 CA ILE A 10 -0.575 0.076 -20.714 1.00 0.00 C ATOM 146 C ILE A 10 -0.091 1.518 -20.882 1.00 0.00 C ATOM 147 O ILE A 10 -0.843 2.461 -20.642 1.00 0.00 O ATOM 148 CB ILE A 10 -2.011 -0.034 -20.197 1.00 0.00 C ATOM 149 CG1 ILE A 10 -2.032 -0.446 -18.723 1.00 0.00 C ATOM 150 CG2 ILE A 10 -2.837 -0.981 -21.069 1.00 0.00 C ATOM 151 CD1 ILE A 10 -1.509 0.681 -17.831 1.00 0.00 C ATOM 0 H ILE A 10 0.292 -0.362 -18.858 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.583 -0.376 -21.706 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.475 0.950 -20.263 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.049 -0.705 -18.429 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.422 -1.338 -18.582 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.853 -1.041 -20.679 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.862 -0.605 -22.092 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.385 -1.973 -21.058 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.535 0.362 -16.789 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.484 0.921 -18.112 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.136 1.564 -17.956 1.00 0.00 H new ATOM 163 N ARG A 11 1.163 1.643 -21.293 1.00 0.00 N ATOM 164 CA ARG A 11 1.756 2.954 -21.495 1.00 0.00 C ATOM 165 C ARG A 11 1.489 3.443 -22.920 1.00 0.00 C ATOM 166 O ARG A 11 2.349 4.072 -23.536 1.00 0.00 O ATOM 167 CB ARG A 11 3.266 2.919 -21.250 1.00 0.00 C ATOM 168 CG ARG A 11 3.717 4.128 -20.429 1.00 0.00 C ATOM 169 CD ARG A 11 4.281 5.226 -21.333 1.00 0.00 C ATOM 170 NE ARG A 11 5.507 5.796 -20.733 1.00 0.00 N ATOM 171 CZ ARG A 11 6.453 6.443 -21.428 1.00 0.00 C ATOM 172 NH1 ARG A 11 6.318 6.607 -22.751 1.00 0.00 N ATOM 173 NH2 ARG A 11 7.533 6.927 -20.799 1.00 0.00 N ATOM 0 H ARG A 11 1.784 0.858 -21.491 1.00 0.00 H new ATOM 0 HA ARG A 11 1.299 3.639 -20.780 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.532 2.000 -20.727 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.793 2.906 -22.204 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.875 4.519 -19.858 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.475 3.820 -19.708 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.505 4.818 -22.319 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.537 6.010 -21.474 1.00 0.00 H new ATOM 0 HE ARG A 11 5.641 5.690 -19.727 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.495 6.240 -23.229 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.038 7.099 -23.280 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.635 6.803 -19.792 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.253 7.419 -21.328 1.00 0.00 H new ATOM 187 N SER A 12 0.294 3.136 -23.403 1.00 0.00 N ATOM 188 CA SER A 12 -0.097 3.537 -24.744 1.00 0.00 C ATOM 189 C SER A 12 -0.538 5.002 -24.744 1.00 0.00 C ATOM 190 O SER A 12 -1.606 5.333 -24.232 1.00 0.00 O ATOM 191 CB SER A 12 -1.219 2.645 -25.280 1.00 0.00 C ATOM 192 OG SER A 12 -2.430 2.813 -24.549 1.00 0.00 O ATOM 0 H SER A 12 -0.416 2.614 -22.890 1.00 0.00 H new ATOM 0 HA SER A 12 0.766 3.424 -25.400 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.395 2.876 -26.331 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.908 1.602 -25.231 1.00 0.00 H new ATOM 0 HG SER A 12 -2.455 3.712 -24.159 1.00 0.00 H new ATOM 198 N ILE A 13 0.307 5.841 -25.325 1.00 0.00 N ATOM 199 CA ILE A 13 0.018 7.263 -25.399 1.00 0.00 C ATOM 200 C ILE A 13 -1.457 7.461 -25.755 1.00 0.00 C ATOM 201 O ILE A 13 -2.223 8.002 -24.960 1.00 0.00 O ATOM 202 CB ILE A 13 0.982 7.956 -26.364 1.00 0.00 C ATOM 203 CG1 ILE A 13 2.423 7.872 -25.855 1.00 0.00 C ATOM 204 CG2 ILE A 13 0.551 9.400 -26.627 1.00 0.00 C ATOM 205 CD1 ILE A 13 3.314 7.128 -26.852 1.00 0.00 C ATOM 0 H ILE A 13 1.192 5.563 -25.749 1.00 0.00 H new ATOM 0 HA ILE A 13 0.179 7.736 -24.430 1.00 0.00 H new ATOM 0 HB ILE A 13 0.946 7.430 -27.318 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.814 8.876 -25.691 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.443 7.361 -24.892 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.253 9.870 -27.316 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -0.447 9.408 -27.065 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.539 9.953 -25.688 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.332 7.082 -26.466 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.934 6.116 -26.995 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.311 7.655 -27.806 1.00 0.00 H new ATOM 217 N SER A 14 -1.809 7.013 -26.951 1.00 0.00 N ATOM 218 CA SER A 14 -3.178 7.134 -27.422 1.00 0.00 C ATOM 219 C SER A 14 -4.153 6.843 -26.279 1.00 0.00 C ATOM 220 O SER A 14 -4.127 5.760 -25.697 1.00 0.00 O ATOM 221 CB SER A 14 -3.442 6.191 -28.597 1.00 0.00 C ATOM 222 OG SER A 14 -3.448 6.880 -29.844 1.00 0.00 O ATOM 0 H SER A 14 -1.170 6.566 -27.608 1.00 0.00 H new ATOM 0 HA SER A 14 -3.330 8.156 -27.770 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.678 5.413 -28.616 1.00 0.00 H new ATOM 0 HB3 SER A 14 -4.401 5.693 -28.454 1.00 0.00 H new ATOM 0 HG SER A 14 -3.618 6.243 -30.569 1.00 0.00 H new ATOM 228 N ASP A 15 -4.989 7.830 -25.992 1.00 0.00 N ATOM 229 CA ASP A 15 -5.970 7.693 -24.928 1.00 0.00 C ATOM 230 C ASP A 15 -7.292 7.200 -25.520 1.00 0.00 C ATOM 231 O ASP A 15 -8.351 7.379 -24.920 1.00 0.00 O ATOM 232 CB ASP A 15 -6.231 9.036 -24.244 1.00 0.00 C ATOM 233 CG ASP A 15 -5.759 9.125 -22.792 1.00 0.00 C ATOM 234 OD1 ASP A 15 -4.754 8.507 -22.408 1.00 0.00 O ATOM 235 OD2 ASP A 15 -6.478 9.877 -22.029 1.00 0.00 O ATOM 0 H ASP A 15 -5.008 8.727 -26.477 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.578 6.986 -24.197 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.739 9.821 -24.819 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.301 9.241 -24.275 1.00 0.00 H new ATOM 241 N LEU A 16 -7.188 6.587 -26.690 1.00 0.00 N ATOM 242 CA LEU A 16 -8.362 6.066 -27.370 1.00 0.00 C ATOM 243 C LEU A 16 -9.314 5.457 -26.339 1.00 0.00 C ATOM 244 O LEU A 16 -10.467 5.871 -26.233 1.00 0.00 O ATOM 245 CB LEU A 16 -7.952 5.094 -28.478 1.00 0.00 C ATOM 246 CG LEU A 16 -7.828 5.691 -29.882 1.00 0.00 C ATOM 247 CD1 LEU A 16 -6.813 4.913 -30.721 1.00 0.00 C ATOM 248 CD2 LEU A 16 -9.195 5.772 -30.565 1.00 0.00 C ATOM 0 H LEU A 16 -6.308 6.439 -27.185 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.903 6.871 -27.868 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.994 4.649 -28.208 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -8.681 4.284 -28.512 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.454 6.710 -29.788 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.744 5.358 -31.714 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.837 4.951 -30.238 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.134 3.875 -30.810 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.079 6.200 -31.561 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.621 4.772 -30.647 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -9.860 6.402 -29.975 1.00 0.00 H new ATOM 260 N HIS A 17 -8.796 4.483 -25.605 1.00 0.00 N ATOM 261 CA HIS A 17 -9.586 3.812 -24.586 1.00 0.00 C ATOM 262 C HIS A 17 -9.113 4.251 -23.199 1.00 0.00 C ATOM 263 O HIS A 17 -9.188 3.482 -22.242 1.00 0.00 O ATOM 264 CB HIS A 17 -9.541 2.295 -24.775 1.00 0.00 C ATOM 265 CG HIS A 17 -10.824 1.705 -25.311 1.00 0.00 C ATOM 266 ND1 HIS A 17 -10.946 1.227 -26.605 1.00 0.00 N ATOM 267 CD2 HIS A 17 -12.037 1.519 -24.716 1.00 0.00 C ATOM 268 CE1 HIS A 17 -12.182 0.778 -26.769 1.00 0.00 C ATOM 269 NE2 HIS A 17 -12.856 0.960 -25.598 1.00 0.00 N ATOM 0 H HIS A 17 -7.839 4.142 -25.696 1.00 0.00 H new ATOM 0 HA HIS A 17 -10.633 4.101 -24.683 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -8.727 2.048 -25.456 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -9.309 1.827 -23.818 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -12.288 1.782 -23.699 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -12.585 0.344 -27.672 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -13.830 0.708 -25.428 1.00 0.00 H new ATOM 277 N GLN A 18 -8.636 5.485 -23.135 1.00 0.00 N ATOM 278 CA GLN A 18 -8.150 6.035 -21.880 1.00 0.00 C ATOM 279 C GLN A 18 -8.718 7.439 -21.662 1.00 0.00 C ATOM 280 O GLN A 18 -8.343 8.380 -22.360 1.00 0.00 O ATOM 281 CB GLN A 18 -6.621 6.051 -21.843 1.00 0.00 C ATOM 282 CG GLN A 18 -6.090 5.123 -20.749 1.00 0.00 C ATOM 283 CD GLN A 18 -4.921 5.769 -20.002 1.00 0.00 C ATOM 284 OE1 GLN A 18 -5.094 6.533 -19.067 1.00 0.00 O ATOM 285 NE2 GLN A 18 -3.724 5.422 -20.467 1.00 0.00 N ATOM 0 H GLN A 18 -8.575 6.120 -23.931 1.00 0.00 H new ATOM 0 HA GLN A 18 -8.493 5.394 -21.068 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.227 5.741 -22.811 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.268 7.067 -21.666 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -6.890 4.888 -20.047 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.767 4.181 -21.192 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.650 4.777 -21.254 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.880 5.801 -20.037 1.00 0.00 H new