USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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 12 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -11.243 -3.402 -2.302 1.00 0.00 N ATOM 108 CA LEU A 6 -9.816 -3.416 -1.998 1.00 0.00 C ATOM 109 C LEU A 6 -9.230 -2.010 -2.087 1.00 0.00 C ATOM 110 O LEU A 6 -8.060 -1.835 -2.426 1.00 0.00 O ATOM 111 CB LEU A 6 -9.081 -4.349 -2.958 1.00 0.00 C ATOM 112 CG LEU A 6 -7.753 -4.903 -2.434 1.00 0.00 C ATOM 113 CD1 LEU A 6 -7.922 -6.341 -1.963 1.00 0.00 C ATOM 114 CD2 LEU A 6 -6.676 -4.816 -3.505 1.00 0.00 C ATOM 0 HA LEU A 6 -9.688 -3.780 -0.979 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.736 -5.186 -3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.892 -3.813 -3.888 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.441 -4.297 -1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.968 -6.718 -1.594 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.660 -6.377 -1.162 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.259 -6.959 -2.795 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.740 -5.214 -3.113 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.981 -5.396 -4.376 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.534 -3.775 -3.794 1.00 0.00 H new ATOM 126 N VAL A 7 -10.052 -1.010 -1.780 1.00 0.00 N ATOM 127 CA VAL A 7 -9.617 0.380 -1.826 1.00 0.00 C ATOM 128 C VAL A 7 -8.838 0.775 -0.572 1.00 0.00 C ATOM 129 O VAL A 7 -7.771 1.381 -0.667 1.00 0.00 O ATOM 130 CB VAL A 7 -10.812 1.339 -1.997 1.00 0.00 C ATOM 131 CG1 VAL A 7 -10.325 2.754 -2.274 1.00 0.00 C ATOM 132 CG2 VAL A 7 -11.729 0.857 -3.110 1.00 0.00 C ATOM 0 H VAL A 7 -11.023 -1.138 -1.497 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.959 0.466 -2.691 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.381 1.350 -1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.182 3.417 -2.392 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.712 3.098 -1.441 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.731 2.762 -3.188 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.566 1.547 -3.216 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -11.173 0.815 -4.047 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -12.106 -0.136 -2.867 1.00 0.00 H new ATOM 142 N PRO A 8 -9.356 0.446 0.629 1.00 0.00 N ATOM 143 CA PRO A 8 -8.687 0.785 1.888 1.00 0.00 C ATOM 144 C PRO A 8 -7.508 -0.134 2.193 1.00 0.00 C ATOM 145 O PRO A 8 -6.632 0.210 2.984 1.00 0.00 O ATOM 146 CB PRO A 8 -9.791 0.606 2.927 1.00 0.00 C ATOM 147 CG PRO A 8 -10.682 -0.439 2.356 1.00 0.00 C ATOM 148 CD PRO A 8 -10.626 -0.274 0.859 1.00 0.00 C ATOM 0 HA PRO A 8 -8.258 1.787 1.865 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.383 0.296 3.889 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.331 1.538 3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.350 -1.435 2.650 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.702 -0.322 2.722 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.637 -1.238 0.350 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.480 0.293 0.487 1.00 0.00 H new ATOM 156 N VAL A 9 -7.492 -1.304 1.562 1.00 0.00 N ATOM 157 CA VAL A 9 -6.417 -2.268 1.773 1.00 0.00 C ATOM 158 C VAL A 9 -5.225 -1.965 0.872 1.00 0.00 C ATOM 159 O VAL A 9 -4.085 -2.295 1.205 1.00 0.00 O ATOM 160 CB VAL A 9 -6.885 -3.711 1.505 1.00 0.00 C ATOM 161 CG1 VAL A 9 -5.884 -4.708 2.066 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.269 -3.948 2.091 1.00 0.00 C ATOM 0 H VAL A 9 -8.209 -1.607 0.902 1.00 0.00 H new ATOM 0 HA VAL A 9 -6.120 -2.179 2.818 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.946 -3.856 0.426 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.231 -5.722 1.868 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.915 -4.556 1.591 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.788 -4.561 3.142 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.579 -4.973 1.889 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.241 -3.782 3.168 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.980 -3.258 1.636 1.00 0.00 H new ATOM 172 N ALA A 10 -5.490 -1.338 -0.271 1.00 0.00 N ATOM 173 CA ALA A 10 -4.434 -0.997 -1.217 1.00 0.00 C ATOM 174 C ALA A 10 -3.306 -0.232 -0.535 1.00 0.00 C ATOM 175 O ALA A 10 -2.163 -0.264 -0.984 1.00 0.00 O ATOM 176 CB ALA A 10 -4.996 -0.183 -2.371 1.00 0.00 C ATOM 0 H ALA A 10 -6.426 -1.057 -0.563 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.024 -1.928 -1.608 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.194 0.063 -3.067 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.760 -0.764 -2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.437 0.737 -1.987 1.00 0.00 H new ATOM 182 N ILE A 11 -3.634 0.457 0.556 1.00 0.00 N ATOM 183 CA ILE A 11 -2.638 1.227 1.292 1.00 0.00 C ATOM 184 C ILE A 11 -1.892 0.363 2.302 1.00 0.00 C ATOM 185 O ILE A 11 -1.089 0.864 3.090 1.00 0.00 O ATOM 186 CB ILE A 11 -3.274 2.427 2.020 1.00 0.00 C ATOM 187 CG1 ILE A 11 -4.169 3.220 1.064 1.00 0.00 C ATOM 188 CG2 ILE A 11 -2.194 3.323 2.610 1.00 0.00 C ATOM 189 CD1 ILE A 11 -5.518 3.571 1.650 1.00 0.00 C ATOM 0 H ILE A 11 -4.575 0.497 0.947 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.927 1.598 0.553 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.892 2.050 2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.657 4.138 0.777 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.317 2.640 0.153 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.660 4.166 3.121 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.597 2.753 3.321 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.552 3.693 1.811 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.098 4.132 0.917 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.050 2.656 1.911 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.379 4.178 2.545 1.00 0.00 H new ATOM 201 N ASN A 12 -2.150 -0.937 2.265 1.00 0.00 N ATOM 202 CA ASN A 12 -1.491 -1.874 3.164 1.00 0.00 C ATOM 203 C ASN A 12 -0.491 -2.731 2.396 1.00 0.00 C ATOM 204 O ASN A 12 0.500 -3.200 2.953 1.00 0.00 O ATOM 205 CB ASN A 12 -2.522 -2.766 3.858 1.00 0.00 C ATOM 206 CG ASN A 12 -2.928 -2.231 5.219 1.00 0.00 C ATOM 207 OD1 ASN A 12 -2.079 -1.944 6.063 1.00 0.00 O ATOM 208 ND2 ASN A 12 -4.231 -2.097 5.437 1.00 0.00 N ATOM 0 H ASN A 12 -2.813 -1.368 1.620 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.956 -1.303 3.923 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.406 -2.854 3.227 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.112 -3.769 3.973 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -4.564 -1.743 6.334 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -4.899 -2.348 4.708 1.00 0.00 H new ATOM 215 N THR A 13 -0.758 -2.923 1.106 1.00 0.00 N ATOM 216 CA THR A 13 0.115 -3.714 0.252 1.00 0.00 C ATOM 217 C THR A 13 1.017 -2.810 -0.585 1.00 0.00 C ATOM 218 O THR A 13 2.129 -3.195 -0.949 1.00 0.00 O ATOM 219 CB THR A 13 -0.712 -4.618 -0.663 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.654 -5.363 0.087 1.00 0.00 O ATOM 221 CG2 THR A 13 0.127 -5.601 -1.451 1.00 0.00 C ATOM 0 H THR A 13 -1.575 -2.539 0.631 1.00 0.00 H new ATOM 0 HA THR A 13 0.743 -4.335 0.891 1.00 0.00 H new ATOM 0 HB THR A 13 -1.207 -3.945 -1.363 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.174 -5.934 -0.516 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.522 -6.211 -2.079 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.832 -5.056 -2.079 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.676 -6.244 -0.763 1.00 0.00 H new ATOM 229 N VAL A 14 0.536 -1.606 -0.884 1.00 0.00 N ATOM 230 CA VAL A 14 1.307 -0.653 -1.671 1.00 0.00 C ATOM 231 C VAL A 14 2.460 -0.090 -0.853 1.00 0.00 C ATOM 232 O VAL A 14 3.594 -0.001 -1.323 1.00 0.00 O ATOM 233 CB VAL A 14 0.414 0.499 -2.191 1.00 0.00 C ATOM 234 CG1 VAL A 14 0.224 1.586 -1.141 1.00 0.00 C ATOM 235 CG2 VAL A 14 0.992 1.081 -3.471 1.00 0.00 C ATOM 0 H VAL A 14 -0.382 -1.270 -0.593 1.00 0.00 H new ATOM 0 HA VAL A 14 1.711 -1.187 -2.531 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.570 0.083 -2.408 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.409 2.376 -1.546 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.249 1.159 -0.257 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.194 2.002 -0.868 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.353 1.890 -3.824 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.992 1.468 -3.276 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.046 0.303 -4.232 1.00 0.00 H new ATOM 245 N ALA A 15 2.150 0.287 0.379 1.00 0.00 N ATOM 246 CA ALA A 15 3.144 0.843 1.287 1.00 0.00 C ATOM 247 C ALA A 15 4.242 -0.172 1.589 1.00 0.00 C ATOM 248 O ALA A 15 5.399 0.192 1.794 1.00 0.00 O ATOM 249 CB ALA A 15 2.478 1.301 2.577 1.00 0.00 C ATOM 0 H ALA A 15 1.213 0.218 0.775 1.00 0.00 H new ATOM 0 HA ALA A 15 3.605 1.703 0.801 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.231 1.715 3.248 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.734 2.065 2.351 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.992 0.452 3.057 1.00 0.00 H new ATOM 255 N ALA A 16 3.869 -1.447 1.618 1.00 0.00 N ATOM 256 CA ALA A 16 4.818 -2.518 1.896 1.00 0.00 C ATOM 257 C ALA A 16 5.853 -2.652 0.782 1.00 0.00 C ATOM 258 O ALA A 16 6.922 -3.227 0.985 1.00 0.00 O ATOM 259 CB ALA A 16 4.083 -3.834 2.093 1.00 0.00 C ATOM 0 H ALA A 16 2.914 -1.764 1.452 1.00 0.00 H new ATOM 0 HA ALA A 16 5.348 -2.264 2.814 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.803 -4.626 2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.393 -3.743 2.932 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.525 -4.078 1.189 1.00 0.00 H new ATOM 265 N GLY A 17 5.533 -2.119 -0.392 1.00 0.00 N ATOM 266 CA GLY A 17 6.450 -2.197 -1.514 1.00 0.00 C ATOM 267 C GLY A 17 7.253 -0.925 -1.699 1.00 0.00 C ATOM 268 O GLY A 17 8.481 -0.965 -1.782 1.00 0.00 O ATOM 0 H GLY A 17 4.656 -1.635 -0.587 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.132 -3.034 -1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.888 -2.403 -2.425 1.00 0.00 H new