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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.0049) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.249 K(o=-0.25,f=-0.96!) USER MOD ----------------------------------------------------------------- ATOM 116 N MET A 10 -1.583 -12.130 -2.591 1.00 0.00 N ATOM 117 CA MET A 10 -2.789 -11.348 -2.873 1.00 0.00 C ATOM 118 C MET A 10 -3.160 -10.472 -1.695 1.00 0.00 C ATOM 119 O MET A 10 -3.751 -9.425 -1.916 1.00 0.00 O ATOM 120 CB MET A 10 -3.948 -12.319 -3.216 1.00 0.00 C ATOM 121 CG MET A 10 -5.199 -11.607 -3.794 1.00 0.00 C ATOM 122 SD MET A 10 -6.397 -12.878 -4.323 1.00 0.00 S ATOM 123 CE MET A 10 -5.819 -13.256 -6.013 1.00 0.00 C ATOM 0 HA MET A 10 -2.598 -10.690 -3.721 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.593 -13.056 -3.937 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.233 -12.865 -2.316 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.645 -10.956 -3.042 1.00 0.00 H new ATOM 0 HG3 MET A 10 -4.920 -10.976 -4.637 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.461 -14.018 -6.455 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.857 -12.352 -6.621 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.794 -13.624 -5.973 1.00 0.00 H new ATOM 133 N ASN A 11 -2.836 -10.872 -0.442 1.00 0.00 N ATOM 134 CA ASN A 11 -3.189 -10.057 0.722 1.00 0.00 C ATOM 135 C ASN A 11 -2.102 -9.061 1.068 1.00 0.00 C ATOM 136 O ASN A 11 -2.422 -7.965 1.498 1.00 0.00 O ATOM 137 CB ASN A 11 -3.476 -10.966 1.948 1.00 0.00 C ATOM 138 CG ASN A 11 -4.330 -12.167 1.605 1.00 0.00 C ATOM 139 OD1 ASN A 11 -3.977 -13.263 2.014 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.454 -12.021 0.867 1.00 0.00 N ATOM 0 H ASN A 11 -2.341 -11.737 -0.224 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.087 -9.495 0.463 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.531 -11.308 2.370 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.976 -10.380 2.719 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.026 -12.835 0.642 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.730 -11.097 0.536 1.00 0.00 H new ATOM 147 N THR A 12 -0.803 -9.396 0.904 1.00 0.00 N ATOM 148 CA THR A 12 0.231 -8.413 1.217 1.00 0.00 C ATOM 149 C THR A 12 0.133 -7.262 0.242 1.00 0.00 C ATOM 150 O THR A 12 0.304 -6.133 0.669 1.00 0.00 O ATOM 151 CB THR A 12 1.654 -9.029 1.173 1.00 0.00 C ATOM 152 OG1 THR A 12 1.806 -9.688 -0.094 1.00 0.00 O ATOM 153 CG2 THR A 12 1.870 -10.021 2.349 1.00 0.00 C ATOM 0 H THR A 12 -0.466 -10.299 0.572 1.00 0.00 H new ATOM 0 HA THR A 12 0.065 -8.059 2.235 1.00 0.00 H new ATOM 0 HB THR A 12 2.405 -8.247 1.281 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.700 -10.086 -0.150 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.876 -10.438 2.293 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.747 -9.495 3.296 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.139 -10.827 2.284 1.00 0.00 H new ATOM 161 N ILE A 13 -0.142 -7.495 -1.061 1.00 0.00 N ATOM 162 CA ILE A 13 -0.249 -6.367 -1.991 1.00 0.00 C ATOM 163 C ILE A 13 -1.335 -5.403 -1.557 1.00 0.00 C ATOM 164 O ILE A 13 -1.108 -4.210 -1.676 1.00 0.00 O ATOM 165 CB ILE A 13 -0.456 -6.745 -3.493 1.00 0.00 C ATOM 166 CG1 ILE A 13 -1.782 -7.534 -3.720 1.00 0.00 C ATOM 167 CG2 ILE A 13 0.813 -7.467 -4.034 1.00 0.00 C ATOM 168 CD1 ILE A 13 -2.053 -7.961 -5.186 1.00 0.00 C ATOM 0 H ILE A 13 -0.287 -8.417 -1.473 1.00 0.00 H new ATOM 0 HA ILE A 13 0.731 -5.893 -1.940 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.578 -5.834 -4.079 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.766 -8.427 -3.095 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -2.615 -6.920 -3.377 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.664 -7.729 -5.082 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.674 -6.805 -3.944 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.990 -8.374 -3.455 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.997 -8.503 -5.239 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.107 -7.075 -5.819 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.245 -8.606 -5.532 1.00 0.00 H new ATOM 180 N LEU A 14 -2.513 -5.855 -1.064 1.00 0.00 N ATOM 181 CA LEU A 14 -3.556 -4.891 -0.706 1.00 0.00 C ATOM 182 C LEU A 14 -3.195 -4.219 0.595 1.00 0.00 C ATOM 183 O LEU A 14 -3.446 -3.035 0.734 1.00 0.00 O ATOM 184 CB LEU A 14 -4.993 -5.500 -0.725 1.00 0.00 C ATOM 185 CG LEU A 14 -5.388 -6.373 0.506 1.00 0.00 C ATOM 186 CD1 LEU A 14 -5.950 -5.526 1.686 1.00 0.00 C ATOM 187 CD2 LEU A 14 -6.442 -7.444 0.108 1.00 0.00 C ATOM 0 H LEU A 14 -2.750 -6.836 -0.914 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.595 -4.123 -1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.710 -4.683 -0.810 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.095 -6.109 -1.623 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.471 -6.857 0.842 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.209 -6.184 2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.195 -4.811 2.012 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.840 -4.990 1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.702 -8.041 0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.336 -6.951 -0.274 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.028 -8.093 -0.664 1.00 0.00 H new ATOM 199 N ASP A 15 -2.607 -4.930 1.581 1.00 0.00 N ATOM 200 CA ASP A 15 -2.298 -4.282 2.855 1.00 0.00 C ATOM 201 C ASP A 15 -1.143 -3.324 2.668 1.00 0.00 C ATOM 202 O ASP A 15 -1.232 -2.178 3.079 1.00 0.00 O ATOM 203 CB ASP A 15 -1.954 -5.343 3.936 1.00 0.00 C ATOM 204 CG ASP A 15 -1.731 -4.766 5.310 1.00 0.00 C ATOM 205 OD1 ASP A 15 -1.783 -3.516 5.475 1.00 0.00 O ATOM 206 OD2 ASP A 15 -1.503 -5.572 6.252 1.00 0.00 O ATOM 0 H ASP A 15 -2.348 -5.915 1.518 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.172 -3.725 3.193 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.763 -6.072 3.986 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.058 -5.882 3.629 1.00 0.00 H new ATOM 211 N ASN A 16 -0.039 -3.803 2.056 1.00 0.00 N ATOM 212 CA ASN A 16 1.181 -3.008 1.954 1.00 0.00 C ATOM 213 C ASN A 16 1.111 -2.030 0.803 1.00 0.00 C ATOM 214 O ASN A 16 1.587 -0.919 0.969 1.00 0.00 O ATOM 215 CB ASN A 16 2.397 -3.967 1.795 1.00 0.00 C ATOM 216 CG ASN A 16 3.736 -3.309 2.036 1.00 0.00 C ATOM 217 OD1 ASN A 16 3.854 -2.106 1.874 1.00 0.00 O ATOM 218 ND2 ASN A 16 4.775 -4.084 2.425 1.00 0.00 N ATOM 0 H ASN A 16 0.023 -4.729 1.632 1.00 0.00 H new ATOM 0 HA ASN A 16 1.297 -2.419 2.864 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.283 -4.800 2.489 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.386 -4.387 0.789 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.690 -3.665 2.592 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.643 -5.088 2.552 1.00 0.00 H new ATOM 225 N LEU A 17 0.540 -2.420 -0.365 1.00 0.00 N ATOM 226 CA LEU A 17 0.601 -1.577 -1.566 1.00 0.00 C ATOM 227 C LEU A 17 -0.760 -0.964 -1.838 1.00 0.00 C ATOM 228 O LEU A 17 -1.291 -1.107 -2.927 1.00 0.00 O ATOM 229 CB LEU A 17 1.191 -2.415 -2.747 1.00 0.00 C ATOM 230 CG LEU A 17 2.283 -1.681 -3.584 1.00 0.00 C ATOM 231 CD1 LEU A 17 2.872 -2.639 -4.654 1.00 0.00 C ATOM 232 CD2 LEU A 17 1.744 -0.396 -4.270 1.00 0.00 C ATOM 0 H LEU A 17 0.041 -3.301 -0.491 1.00 0.00 H new ATOM 0 HA LEU A 17 1.274 -0.731 -1.426 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.617 -3.334 -2.345 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.377 -2.705 -3.411 1.00 0.00 H new ATOM 0 HG LEU A 17 3.065 -1.376 -2.888 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.633 -2.115 -5.232 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.320 -3.502 -4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.077 -2.973 -5.320 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.545 0.076 -4.839 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.927 -0.658 -4.942 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.382 0.297 -3.511 1.00 0.00 H new ATOM 244 N ALA A 18 -1.338 -0.252 -0.841 1.00 0.00 N ATOM 245 CA ALA A 18 -2.621 0.430 -1.043 1.00 0.00 C ATOM 246 C ALA A 18 -2.876 1.422 0.070 1.00 0.00 C ATOM 247 O ALA A 18 -3.134 2.580 -0.224 1.00 0.00 O ATOM 248 CB ALA A 18 -3.843 -0.522 -1.139 1.00 0.00 C ATOM 0 H ALA A 18 -0.939 -0.141 0.091 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.524 0.931 -2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.750 0.064 -1.288 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.709 -1.203 -1.980 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.930 -1.097 -0.217 1.00 0.00 H new ATOM 254 N ALA A 19 -2.801 0.996 1.354 1.00 0.00 N ATOM 255 CA ALA A 19 -2.938 1.948 2.452 1.00 0.00 C ATOM 256 C ALA A 19 -1.998 3.108 2.229 1.00 0.00 C ATOM 257 O ALA A 19 -2.434 4.240 2.362 1.00 0.00 O ATOM 258 CB ALA A 19 -2.606 1.302 3.824 1.00 0.00 C ATOM 0 H ALA A 19 -2.651 0.028 1.637 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.975 2.282 2.470 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.721 2.045 4.613 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.285 0.469 4.008 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.579 0.937 3.815 1.00 0.00 H new