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=-0.0024) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.233 K(o=-0.23,f=-0.99!) USER MOD ----------------------------------------------------------------- ATOM 116 N MET A 10 -1.776 -12.065 -2.521 1.00 0.00 N ATOM 117 CA MET A 10 -2.960 -11.260 -2.844 1.00 0.00 C ATOM 118 C MET A 10 -3.276 -10.284 -1.732 1.00 0.00 C ATOM 119 O MET A 10 -3.819 -9.229 -2.021 1.00 0.00 O ATOM 120 CB MET A 10 -4.186 -12.183 -3.098 1.00 0.00 C ATOM 121 CG MET A 10 -5.321 -11.541 -3.939 1.00 0.00 C ATOM 122 SD MET A 10 -6.337 -10.404 -2.944 1.00 0.00 S ATOM 123 CE MET A 10 -7.672 -10.093 -4.143 1.00 0.00 C ATOM 0 HA MET A 10 -2.742 -10.692 -3.749 1.00 0.00 H new ATOM 0 HB2 MET A 10 -3.844 -13.086 -3.604 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.596 -12.492 -2.136 1.00 0.00 H new ATOM 0 HG2 MET A 10 -4.889 -11.000 -4.781 1.00 0.00 H new ATOM 0 HG3 MET A 10 -5.954 -12.325 -4.355 1.00 0.00 H new ATOM 0 HE1 MET A 10 -8.400 -9.409 -3.707 1.00 0.00 H new ATOM 0 HE2 MET A 10 -7.253 -9.650 -5.047 1.00 0.00 H new ATOM 0 HE3 MET A 10 -8.162 -11.034 -4.394 1.00 0.00 H new ATOM 133 N ASN A 11 -2.964 -10.616 -0.458 1.00 0.00 N ATOM 134 CA ASN A 11 -3.283 -9.709 0.646 1.00 0.00 C ATOM 135 C ASN A 11 -2.154 -8.733 0.898 1.00 0.00 C ATOM 136 O ASN A 11 -2.436 -7.571 1.145 1.00 0.00 O ATOM 137 CB ASN A 11 -3.595 -10.526 1.929 1.00 0.00 C ATOM 138 CG ASN A 11 -4.479 -11.721 1.640 1.00 0.00 C ATOM 139 OD1 ASN A 11 -4.133 -12.818 2.049 1.00 0.00 O ATOM 140 ND2 ASN A 11 -5.626 -11.559 0.940 1.00 0.00 N ATOM 0 H ASN A 11 -2.504 -11.484 -0.183 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.165 -9.130 0.370 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -2.662 -10.866 2.378 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.084 -9.881 2.659 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.222 -12.363 0.744 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.895 -10.633 0.608 1.00 0.00 H new ATOM 147 N THR A 12 -0.872 -9.167 0.850 1.00 0.00 N ATOM 148 CA THR A 12 0.218 -8.230 1.120 1.00 0.00 C ATOM 149 C THR A 12 0.209 -7.113 0.099 1.00 0.00 C ATOM 150 O THR A 12 0.497 -5.989 0.478 1.00 0.00 O ATOM 151 CB THR A 12 1.610 -8.926 1.154 1.00 0.00 C ATOM 152 OG1 THR A 12 1.814 -9.736 -0.016 1.00 0.00 O ATOM 153 CG2 THR A 12 1.751 -9.840 2.400 1.00 0.00 C ATOM 0 H THR A 12 -0.585 -10.122 0.635 1.00 0.00 H new ATOM 0 HA THR A 12 0.048 -7.815 2.114 1.00 0.00 H new ATOM 0 HB THR A 12 2.355 -8.131 1.191 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.696 -10.160 0.030 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.733 -10.312 2.396 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.640 -9.242 3.304 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.979 -10.609 2.376 1.00 0.00 H new ATOM 161 N ILE A 13 -0.115 -7.368 -1.191 1.00 0.00 N ATOM 162 CA ILE A 13 -0.158 -6.262 -2.154 1.00 0.00 C ATOM 163 C ILE A 13 -1.179 -5.236 -1.719 1.00 0.00 C ATOM 164 O ILE A 13 -0.931 -4.055 -1.911 1.00 0.00 O ATOM 165 CB ILE A 13 -0.375 -6.672 -3.648 1.00 0.00 C ATOM 166 CG1 ILE A 13 -1.724 -7.415 -3.917 1.00 0.00 C ATOM 167 CG2 ILE A 13 0.847 -7.506 -4.139 1.00 0.00 C ATOM 168 CD1 ILE A 13 -2.912 -6.474 -4.260 1.00 0.00 C ATOM 0 H ILE A 13 -0.340 -8.288 -1.569 1.00 0.00 H new ATOM 0 HA ILE A 13 0.843 -5.832 -2.140 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.449 -5.750 -4.225 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.582 -8.117 -4.739 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -1.984 -8.003 -3.037 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.697 -7.793 -5.180 1.00 0.00 H new ATOM 0 HG22 ILE A 13 1.754 -6.907 -4.054 1.00 0.00 H new ATOM 0 HG23 ILE A 13 0.945 -8.402 -3.527 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.809 -7.069 -4.432 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.085 -5.789 -3.430 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.677 -5.904 -5.159 1.00 0.00 H new ATOM 180 N LEU A 14 -2.328 -5.635 -1.128 1.00 0.00 N ATOM 181 CA LEU A 14 -3.312 -4.630 -0.727 1.00 0.00 C ATOM 182 C LEU A 14 -2.814 -3.941 0.523 1.00 0.00 C ATOM 183 O LEU A 14 -2.753 -2.723 0.553 1.00 0.00 O ATOM 184 CB LEU A 14 -4.717 -5.252 -0.487 1.00 0.00 C ATOM 185 CG LEU A 14 -5.824 -4.165 -0.274 1.00 0.00 C ATOM 186 CD1 LEU A 14 -6.834 -4.147 -1.457 1.00 0.00 C ATOM 187 CD2 LEU A 14 -6.576 -4.375 1.069 1.00 0.00 C ATOM 0 H LEU A 14 -2.581 -6.603 -0.929 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.425 -3.908 -1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.985 -5.877 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.678 -5.903 0.386 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.320 -3.199 -0.236 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.590 -3.382 -1.279 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.305 -3.925 -2.384 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.316 -5.121 -1.539 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.337 -3.603 1.184 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.051 -5.356 1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.868 -4.313 1.896 1.00 0.00 H new ATOM 199 N ASP A 15 -2.452 -4.703 1.578 1.00 0.00 N ATOM 200 CA ASP A 15 -2.063 -4.065 2.835 1.00 0.00 C ATOM 201 C ASP A 15 -0.859 -3.170 2.635 1.00 0.00 C ATOM 202 O ASP A 15 -0.866 -2.038 3.094 1.00 0.00 O ATOM 203 CB ASP A 15 -1.727 -5.128 3.917 1.00 0.00 C ATOM 204 CG ASP A 15 -1.443 -4.461 5.237 1.00 0.00 C ATOM 205 OD1 ASP A 15 -2.424 -4.081 5.933 1.00 0.00 O ATOM 206 OD2 ASP A 15 -0.241 -4.308 5.588 1.00 0.00 O ATOM 0 H ASP A 15 -2.424 -5.723 1.579 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.909 -3.465 3.170 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.560 -5.822 4.025 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.862 -5.714 3.605 1.00 0.00 H new ATOM 211 N ASN A 16 0.189 -3.688 1.958 1.00 0.00 N ATOM 212 CA ASN A 16 1.448 -2.950 1.833 1.00 0.00 C ATOM 213 C ASN A 16 1.426 -2.000 0.656 1.00 0.00 C ATOM 214 O ASN A 16 1.980 -0.918 0.788 1.00 0.00 O ATOM 215 CB ASN A 16 2.619 -3.966 1.691 1.00 0.00 C ATOM 216 CG ASN A 16 3.987 -3.369 1.920 1.00 0.00 C ATOM 217 OD1 ASN A 16 4.154 -2.166 1.787 1.00 0.00 O ATOM 218 ND2 ASN A 16 5.000 -4.196 2.269 1.00 0.00 N ATOM 0 H ASN A 16 0.182 -4.599 1.500 1.00 0.00 H new ATOM 0 HA ASN A 16 1.587 -2.346 2.729 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.467 -4.780 2.400 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.588 -4.402 0.693 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.934 -3.819 2.429 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.829 -5.196 2.372 1.00 0.00 H new ATOM 225 N LEU A 17 0.817 -2.380 -0.497 1.00 0.00 N ATOM 226 CA LEU A 17 0.926 -1.577 -1.721 1.00 0.00 C ATOM 227 C LEU A 17 -0.392 -0.880 -1.999 1.00 0.00 C ATOM 228 O LEU A 17 -0.918 -0.974 -3.098 1.00 0.00 O ATOM 229 CB LEU A 17 1.464 -2.488 -2.875 1.00 0.00 C ATOM 230 CG LEU A 17 2.637 -1.879 -3.700 1.00 0.00 C ATOM 231 CD1 LEU A 17 3.227 -2.937 -4.674 1.00 0.00 C ATOM 232 CD2 LEU A 17 2.192 -0.626 -4.502 1.00 0.00 C ATOM 0 H LEU A 17 0.256 -3.226 -0.595 1.00 0.00 H new ATOM 0 HA LEU A 17 1.650 -0.769 -1.616 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.793 -3.435 -2.447 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.641 -2.714 -3.553 1.00 0.00 H new ATOM 0 HG LEU A 17 3.403 -1.572 -2.988 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.045 -2.493 -5.241 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.601 -3.788 -4.104 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.450 -3.273 -5.360 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.040 -0.233 -5.063 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.395 -0.901 -5.193 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.828 0.136 -3.813 1.00 0.00 H new ATOM 244 N ALA A 18 -0.930 -0.151 -0.991 1.00 0.00 N ATOM 245 CA ALA A 18 -2.163 0.621 -1.188 1.00 0.00 C ATOM 246 C ALA A 18 -2.331 1.630 -0.069 1.00 0.00 C ATOM 247 O ALA A 18 -2.476 2.809 -0.355 1.00 0.00 O ATOM 248 CB ALA A 18 -3.443 -0.254 -1.281 1.00 0.00 C ATOM 0 H ALA A 18 -0.533 -0.087 -0.054 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.051 1.122 -2.149 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.312 0.387 -1.426 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.354 -0.941 -2.123 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.562 -0.823 -0.359 1.00 0.00 H new ATOM 254 N ALA A 19 -2.301 1.187 1.213 1.00 0.00 N ATOM 255 CA ALA A 19 -2.340 2.142 2.320 1.00 0.00 C ATOM 256 C ALA A 19 -1.281 3.198 2.106 1.00 0.00 C ATOM 257 O ALA A 19 -1.581 4.354 2.357 1.00 0.00 O ATOM 258 CB ALA A 19 -2.108 1.458 3.693 1.00 0.00 C ATOM 0 H ALA A 19 -2.252 0.206 1.488 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.334 2.589 2.335 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.146 2.207 4.484 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.884 0.711 3.863 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.131 0.974 3.698 1.00 0.00 H new