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= 0.0379 USER MOD Single : A 14 ASN : amide:sc= -0.582 K(o=-0.58,f=0.28) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 126 N ASP A 9 -8.469 6.757 2.908 1.00 0.00 N ATOM 127 CA ASP A 9 -7.078 6.972 2.414 1.00 0.00 C ATOM 128 C ASP A 9 -6.071 6.140 3.223 1.00 0.00 C ATOM 129 O ASP A 9 -5.156 5.572 2.656 1.00 0.00 O ATOM 130 CB ASP A 9 -6.723 8.456 2.517 1.00 0.00 C ATOM 131 CG ASP A 9 -5.271 8.668 2.090 1.00 0.00 C ATOM 132 OD1 ASP A 9 -4.392 8.196 2.792 1.00 0.00 O ATOM 133 OD2 ASP A 9 -5.061 9.299 1.068 1.00 0.00 O ATOM 0 HA ASP A 9 -7.027 6.652 1.373 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.388 9.044 1.884 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.866 8.804 3.540 1.00 0.00 H new ATOM 138 N THR A 10 -6.221 6.075 4.532 1.00 0.00 N ATOM 139 CA THR A 10 -5.266 5.272 5.374 1.00 0.00 C ATOM 140 C THR A 10 -5.563 3.769 5.219 1.00 0.00 C ATOM 141 O THR A 10 -5.751 3.058 6.186 1.00 0.00 O ATOM 142 CB THR A 10 -5.406 5.671 6.846 1.00 0.00 C ATOM 143 OG1 THR A 10 -5.907 6.998 6.932 1.00 0.00 O ATOM 144 CG2 THR A 10 -4.037 5.596 7.526 1.00 0.00 C ATOM 0 H THR A 10 -6.963 6.543 5.052 1.00 0.00 H new ATOM 0 HA THR A 10 -4.248 5.474 5.040 1.00 0.00 H new ATOM 0 HB THR A 10 -6.097 4.990 7.344 1.00 0.00 H new ATOM 0 HG1 THR A 10 -5.998 7.253 7.874 1.00 0.00 H new ATOM 0 HG21 THR A 10 -4.135 5.880 8.574 1.00 0.00 H new ATOM 0 HG22 THR A 10 -3.653 4.578 7.460 1.00 0.00 H new ATOM 0 HG23 THR A 10 -3.346 6.277 7.029 1.00 0.00 H new ATOM 152 N PHE A 11 -5.612 3.302 4.006 1.00 0.00 N ATOM 153 CA PHE A 11 -5.901 1.878 3.707 1.00 0.00 C ATOM 154 C PHE A 11 -6.057 1.820 2.190 1.00 0.00 C ATOM 155 O PHE A 11 -5.208 1.327 1.474 1.00 0.00 O ATOM 156 CB PHE A 11 -7.210 1.457 4.393 1.00 0.00 C ATOM 157 CG PHE A 11 -7.217 -0.034 4.636 1.00 0.00 C ATOM 158 CD1 PHE A 11 -6.217 -0.624 5.417 1.00 0.00 C ATOM 159 CD2 PHE A 11 -8.235 -0.824 4.088 1.00 0.00 C ATOM 160 CE1 PHE A 11 -6.234 -2.005 5.650 1.00 0.00 C ATOM 161 CE2 PHE A 11 -8.253 -2.204 4.322 1.00 0.00 C ATOM 162 CZ PHE A 11 -7.253 -2.794 5.103 1.00 0.00 C ATOM 0 H PHE A 11 -5.457 3.875 3.177 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.118 1.209 4.064 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -7.320 1.987 5.339 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -8.061 1.735 3.771 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.432 -0.015 5.840 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -9.006 -0.369 3.485 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.461 -2.461 6.251 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.039 -2.813 3.900 1.00 0.00 H new ATOM 0 HZ PHE A 11 -7.267 -3.859 5.284 1.00 0.00 H new ATOM 172 N LEU A 12 -7.126 2.388 1.701 1.00 0.00 N ATOM 173 CA LEU A 12 -7.363 2.461 0.233 1.00 0.00 C ATOM 174 C LEU A 12 -6.490 3.573 -0.393 1.00 0.00 C ATOM 175 O LEU A 12 -6.763 4.033 -1.481 1.00 0.00 O ATOM 176 CB LEU A 12 -8.836 2.784 -0.020 1.00 0.00 C ATOM 177 CG LEU A 12 -9.589 1.494 -0.360 1.00 0.00 C ATOM 178 CD1 LEU A 12 -9.565 0.559 0.851 1.00 0.00 C ATOM 179 CD2 LEU A 12 -11.039 1.827 -0.716 1.00 0.00 C ATOM 0 H LEU A 12 -7.859 2.812 2.270 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.103 1.504 -0.219 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -9.274 3.252 0.862 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.928 3.498 -0.838 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.110 1.006 -1.209 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.100 -0.360 0.612 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.532 0.321 1.107 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -10.045 1.049 1.698 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.574 0.909 -0.958 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -11.519 2.314 0.133 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.058 2.496 -1.577 1.00 0.00 H new ATOM 191 N ASP A 13 -5.480 4.045 0.300 1.00 0.00 N ATOM 192 CA ASP A 13 -4.633 5.150 -0.251 1.00 0.00 C ATOM 193 C ASP A 13 -4.331 4.940 -1.742 1.00 0.00 C ATOM 194 O ASP A 13 -4.726 5.733 -2.573 1.00 0.00 O ATOM 195 CB ASP A 13 -3.311 5.210 0.523 1.00 0.00 C ATOM 196 CG ASP A 13 -2.936 3.813 1.025 1.00 0.00 C ATOM 197 OD1 ASP A 13 -3.412 3.439 2.083 1.00 0.00 O ATOM 198 OD2 ASP A 13 -2.176 3.144 0.344 1.00 0.00 O ATOM 0 H ASP A 13 -5.206 3.712 1.224 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.184 6.084 -0.141 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.521 5.599 -0.119 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.404 5.896 1.365 1.00 0.00 H new ATOM 203 N ASN A 14 -3.626 3.897 -2.095 1.00 0.00 N ATOM 204 CA ASN A 14 -3.303 3.681 -3.539 1.00 0.00 C ATOM 205 C ASN A 14 -4.239 2.625 -4.125 1.00 0.00 C ATOM 206 O ASN A 14 -3.916 1.945 -5.078 1.00 0.00 O ATOM 207 CB ASN A 14 -1.850 3.224 -3.685 1.00 0.00 C ATOM 208 CG ASN A 14 -1.706 1.794 -3.164 1.00 0.00 C ATOM 209 OD1 ASN A 14 -1.584 1.579 -1.975 1.00 0.00 O ATOM 210 ND2 ASN A 14 -1.713 0.801 -4.010 1.00 0.00 N ATOM 0 H ASN A 14 -3.263 3.191 -1.454 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.437 4.618 -4.079 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.546 3.273 -4.731 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.191 3.892 -3.130 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.616 -0.157 -3.673 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.816 0.982 -5.008 1.00 0.00 H new ATOM 217 N MET A 15 -5.402 2.498 -3.565 1.00 0.00 N ATOM 218 CA MET A 15 -6.383 1.508 -4.077 1.00 0.00 C ATOM 219 C MET A 15 -7.788 2.105 -3.964 1.00 0.00 C ATOM 220 O MET A 15 -8.516 1.833 -3.032 1.00 0.00 O ATOM 221 CB MET A 15 -6.299 0.224 -3.250 1.00 0.00 C ATOM 222 CG MET A 15 -5.534 -0.843 -4.035 1.00 0.00 C ATOM 223 SD MET A 15 -6.703 -2.049 -4.710 1.00 0.00 S ATOM 224 CE MET A 15 -6.671 -3.205 -3.319 1.00 0.00 C ATOM 0 H MET A 15 -5.720 3.044 -2.764 1.00 0.00 H new ATOM 0 HA MET A 15 -6.163 1.272 -5.118 1.00 0.00 H new ATOM 0 HB2 MET A 15 -5.798 0.422 -2.302 1.00 0.00 H new ATOM 0 HB3 MET A 15 -7.301 -0.134 -3.012 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.967 -0.379 -4.842 1.00 0.00 H new ATOM 0 HG3 MET A 15 -4.815 -1.342 -3.386 1.00 0.00 H new ATOM 0 HE1 MET A 15 -7.336 -4.043 -3.527 1.00 0.00 H new ATOM 0 HE2 MET A 15 -5.655 -3.574 -3.176 1.00 0.00 H new ATOM 0 HE3 MET A 15 -7.002 -2.695 -2.414 1.00 0.00 H new ATOM 234 N ARG A 16 -8.167 2.931 -4.900 1.00 0.00 N ATOM 235 CA ARG A 16 -9.518 3.558 -4.842 1.00 0.00 C ATOM 236 C ARG A 16 -10.572 2.499 -4.535 1.00 0.00 C ATOM 237 O ARG A 16 -11.316 2.596 -3.579 1.00 0.00 O ATOM 238 CB ARG A 16 -9.833 4.207 -6.191 1.00 0.00 C ATOM 239 CG ARG A 16 -10.991 5.193 -6.029 1.00 0.00 C ATOM 240 CD ARG A 16 -12.264 4.586 -6.624 1.00 0.00 C ATOM 241 NE ARG A 16 -12.084 4.389 -8.091 1.00 0.00 N ATOM 242 CZ ARG A 16 -12.620 3.357 -8.681 1.00 0.00 C ATOM 243 NH1 ARG A 16 -13.639 2.750 -8.136 1.00 0.00 N ATOM 244 NH2 ARG A 16 -12.135 2.926 -9.814 1.00 0.00 N ATOM 0 H ARG A 16 -7.599 3.199 -5.704 1.00 0.00 H new ATOM 0 HA ARG A 16 -9.528 4.313 -4.056 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.952 4.724 -6.571 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -10.094 3.442 -6.922 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.143 5.422 -4.974 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.755 6.133 -6.529 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -12.484 3.633 -6.143 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -13.114 5.242 -6.436 1.00 0.00 H new ATOM 0 HE ARG A 16 -11.542 5.062 -8.633 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -14.016 3.083 -7.249 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -14.058 1.943 -8.598 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.336 3.397 -10.239 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -12.555 2.119 -10.274 1.00 0.00 H new ATOM 258 N VAL A 17 -10.643 1.501 -5.355 1.00 0.00 N ATOM 259 CA VAL A 17 -11.650 0.420 -5.155 1.00 0.00 C ATOM 260 C VAL A 17 -11.322 -0.385 -3.898 1.00 0.00 C ATOM 261 O VAL A 17 -12.168 -1.046 -3.330 1.00 0.00 O ATOM 262 CB VAL A 17 -11.635 -0.508 -6.370 1.00 0.00 C ATOM 263 CG1 VAL A 17 -10.274 -1.205 -6.462 1.00 0.00 C ATOM 264 CG2 VAL A 17 -12.734 -1.563 -6.223 1.00 0.00 C ATOM 0 H VAL A 17 -10.041 1.380 -6.169 1.00 0.00 H new ATOM 0 HA VAL A 17 -12.637 0.868 -5.038 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.810 0.076 -7.273 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -10.262 -1.867 -7.328 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.488 -0.457 -6.566 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -10.102 -1.788 -5.557 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -12.722 -2.224 -7.090 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -12.559 -2.147 -5.319 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -13.704 -1.071 -6.155 1.00 0.00 H new ATOM 274 N GLY A 18 -10.100 -0.335 -3.465 1.00 0.00 N ATOM 275 CA GLY A 18 -9.702 -1.099 -2.246 1.00 0.00 C ATOM 276 C GLY A 18 -10.062 -2.576 -2.430 1.00 0.00 C ATOM 277 O GLY A 18 -10.789 -2.926 -3.338 1.00 0.00 O ATOM 0 H GLY A 18 -9.351 0.203 -3.901 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.631 -0.994 -2.071 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -10.209 -0.696 -1.369 1.00 0.00 H new