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= -0.212 K(o=-0.21,f=-1.7!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -9.784 -2.301 -4.437 1.00 0.00 N ATOM 108 CA LEU A 6 -8.563 -2.413 -3.648 1.00 0.00 C ATOM 109 C LEU A 6 -8.182 -1.067 -3.039 1.00 0.00 C ATOM 110 O LEU A 6 -7.002 -0.734 -2.932 1.00 0.00 O ATOM 111 CB LEU A 6 -7.416 -2.937 -4.515 1.00 0.00 C ATOM 112 CG LEU A 6 -6.372 -3.775 -3.774 1.00 0.00 C ATOM 113 CD1 LEU A 6 -5.798 -4.845 -4.691 1.00 0.00 C ATOM 114 CD2 LEU A 6 -5.264 -2.885 -3.231 1.00 0.00 C ATOM 0 HA LEU A 6 -8.748 -3.118 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.836 -3.538 -5.321 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.915 -2.088 -4.979 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.859 -4.269 -2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.057 -5.431 -4.147 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.600 -5.500 -5.032 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.325 -4.371 -5.551 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.530 -3.497 -2.707 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.779 -2.363 -4.056 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.688 -2.156 -2.540 1.00 0.00 H new ATOM 126 N VAL A 7 -9.188 -0.296 -2.637 1.00 0.00 N ATOM 127 CA VAL A 7 -8.954 1.013 -2.035 1.00 0.00 C ATOM 128 C VAL A 7 -8.393 0.877 -0.620 1.00 0.00 C ATOM 129 O VAL A 7 -7.417 1.540 -0.267 1.00 0.00 O ATOM 130 CB VAL A 7 -10.240 1.862 -1.984 1.00 0.00 C ATOM 131 CG1 VAL A 7 -9.903 3.328 -1.766 1.00 0.00 C ATOM 132 CG2 VAL A 7 -11.059 1.681 -3.254 1.00 0.00 C ATOM 0 H VAL A 7 -10.172 -0.554 -2.717 1.00 0.00 H new ATOM 0 HA VAL A 7 -8.226 1.518 -2.670 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.842 1.519 -1.142 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -10.823 3.912 -1.733 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.367 3.442 -0.824 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.277 3.683 -2.585 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.961 2.290 -3.195 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -10.468 1.991 -4.116 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.335 0.632 -3.362 1.00 0.00 H new ATOM 142 N PRO A 8 -9.004 0.014 0.215 1.00 0.00 N ATOM 143 CA PRO A 8 -8.557 -0.199 1.596 1.00 0.00 C ATOM 144 C PRO A 8 -7.229 -0.944 1.664 1.00 0.00 C ATOM 145 O PRO A 8 -6.380 -0.645 2.503 1.00 0.00 O ATOM 146 CB PRO A 8 -9.679 -1.046 2.221 1.00 0.00 C ATOM 147 CG PRO A 8 -10.801 -1.024 1.237 1.00 0.00 C ATOM 148 CD PRO A 8 -10.170 -0.818 -0.107 1.00 0.00 C ATOM 0 HA PRO A 8 -8.385 0.745 2.114 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.342 -2.066 2.407 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.992 -0.634 3.180 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.363 -1.958 1.265 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.504 -0.222 1.465 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.880 -1.762 -0.568 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.846 -0.318 -0.801 1.00 0.00 H new ATOM 156 N VAL A 9 -7.058 -1.917 0.775 1.00 0.00 N ATOM 157 CA VAL A 9 -5.833 -2.711 0.734 1.00 0.00 C ATOM 158 C VAL A 9 -4.704 -1.968 0.020 1.00 0.00 C ATOM 159 O VAL A 9 -3.584 -2.471 -0.069 1.00 0.00 O ATOM 160 CB VAL A 9 -6.057 -4.058 0.021 1.00 0.00 C ATOM 161 CG1 VAL A 9 -4.951 -5.040 0.373 1.00 0.00 C ATOM 162 CG2 VAL A 9 -7.423 -4.634 0.368 1.00 0.00 C ATOM 0 H VAL A 9 -7.751 -2.175 0.073 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.550 -2.890 1.771 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.029 -3.883 -1.055 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.127 -5.985 -0.140 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -3.989 -4.632 0.062 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.943 -5.208 1.450 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.558 -5.585 -0.147 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.489 -4.792 1.445 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.201 -3.938 0.055 1.00 0.00 H new ATOM 172 N ALA A 10 -5.000 -0.774 -0.486 1.00 0.00 N ATOM 173 CA ALA A 10 -3.999 0.023 -1.189 1.00 0.00 C ATOM 174 C ALA A 10 -2.959 0.604 -0.232 1.00 0.00 C ATOM 175 O ALA A 10 -2.051 1.315 -0.657 1.00 0.00 O ATOM 176 CB ALA A 10 -4.663 1.139 -1.977 1.00 0.00 C ATOM 0 H ALA A 10 -5.920 -0.339 -0.423 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.481 -0.643 -1.879 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.901 1.722 -2.494 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.350 0.710 -2.707 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.215 1.786 -1.296 1.00 0.00 H new ATOM 182 N ILE A 11 -3.088 0.302 1.056 1.00 0.00 N ATOM 183 CA ILE A 11 -2.145 0.798 2.047 1.00 0.00 C ATOM 184 C ILE A 11 -1.658 -0.327 2.957 1.00 0.00 C ATOM 185 O ILE A 11 -1.028 -0.082 3.985 1.00 0.00 O ATOM 186 CB ILE A 11 -2.764 1.927 2.901 1.00 0.00 C ATOM 187 CG1 ILE A 11 -1.710 2.537 3.830 1.00 0.00 C ATOM 188 CG2 ILE A 11 -3.952 1.406 3.699 1.00 0.00 C ATOM 189 CD1 ILE A 11 -1.573 4.037 3.684 1.00 0.00 C ATOM 0 H ILE A 11 -3.834 -0.282 1.435 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.293 1.203 1.501 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.122 2.709 2.231 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.968 2.302 4.863 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.746 2.071 3.628 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.374 2.216 4.294 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.710 1.025 3.015 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.623 0.604 4.360 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.810 4.401 4.371 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.285 4.278 2.661 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.526 4.514 3.914 1.00 0.00 H new ATOM 201 N ASN A 12 -1.942 -1.564 2.562 1.00 0.00 N ATOM 202 CA ASN A 12 -1.521 -2.725 3.331 1.00 0.00 C ATOM 203 C ASN A 12 -0.480 -3.520 2.552 1.00 0.00 C ATOM 204 O ASN A 12 0.437 -4.101 3.131 1.00 0.00 O ATOM 205 CB ASN A 12 -2.722 -3.611 3.657 1.00 0.00 C ATOM 206 CG ASN A 12 -3.306 -3.312 5.023 1.00 0.00 C ATOM 207 OD1 ASN A 12 -2.595 -2.902 5.940 1.00 0.00 O ATOM 208 ND2 ASN A 12 -4.610 -3.516 5.166 1.00 0.00 N ATOM 0 H ASN A 12 -2.462 -1.786 1.713 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.077 -2.382 4.265 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.491 -3.470 2.897 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.420 -4.658 3.615 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -5.060 -3.332 6.063 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -5.162 -3.857 4.379 1.00 0.00 H new ATOM 215 N THR A 13 -0.632 -3.533 1.231 1.00 0.00 N ATOM 216 CA THR A 13 0.293 -4.248 0.360 1.00 0.00 C ATOM 217 C THR A 13 1.003 -3.289 -0.595 1.00 0.00 C ATOM 218 O THR A 13 1.967 -3.668 -1.258 1.00 0.00 O ATOM 219 CB THR A 13 -0.450 -5.321 -0.437 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.416 -5.968 0.374 1.00 0.00 O ATOM 221 CG2 THR A 13 0.463 -6.389 -1.002 1.00 0.00 C ATOM 0 H THR A 13 -1.388 -3.056 0.741 1.00 0.00 H new ATOM 0 HA THR A 13 1.045 -4.725 0.989 1.00 0.00 H new ATOM 0 HB THR A 13 -0.919 -4.791 -1.266 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.882 -6.650 -0.153 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.129 -7.118 -1.555 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.190 -5.929 -1.671 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.985 -6.890 -0.187 1.00 0.00 H new ATOM 229 N VAL A 14 0.532 -2.043 -0.659 1.00 0.00 N ATOM 230 CA VAL A 14 1.138 -1.045 -1.525 1.00 0.00 C ATOM 231 C VAL A 14 1.929 -0.027 -0.709 1.00 0.00 C ATOM 232 O VAL A 14 2.768 0.697 -1.244 1.00 0.00 O ATOM 233 CB VAL A 14 0.080 -0.313 -2.375 1.00 0.00 C ATOM 234 CG1 VAL A 14 0.747 0.636 -3.361 1.00 0.00 C ATOM 235 CG2 VAL A 14 -0.803 -1.313 -3.105 1.00 0.00 C ATOM 0 H VAL A 14 -0.266 -1.706 -0.120 1.00 0.00 H new ATOM 0 HA VAL A 14 1.815 -1.573 -2.196 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.549 0.276 -1.708 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.016 1.143 -3.951 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.333 1.375 -2.815 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.402 0.071 -4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.544 -0.778 -3.700 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.189 -1.930 -3.760 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.311 -1.948 -2.379 1.00 0.00 H new ATOM 245 N ALA A 15 1.659 0.018 0.593 1.00 0.00 N ATOM 246 CA ALA A 15 2.344 0.936 1.487 1.00 0.00 C ATOM 247 C ALA A 15 3.782 0.495 1.727 1.00 0.00 C ATOM 248 O ALA A 15 4.683 1.322 1.863 1.00 0.00 O ATOM 249 CB ALA A 15 1.594 1.040 2.806 1.00 0.00 C ATOM 0 H ALA A 15 0.967 -0.575 1.050 1.00 0.00 H new ATOM 0 HA ALA A 15 2.368 1.918 1.015 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.116 1.731 3.468 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.584 1.407 2.622 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.543 0.057 3.274 1.00 0.00 H new ATOM 255 N ALA A 16 3.990 -0.817 1.784 1.00 0.00 N ATOM 256 CA ALA A 16 5.319 -1.372 2.012 1.00 0.00 C ATOM 257 C ALA A 16 6.148 -1.353 0.735 1.00 0.00 C ATOM 258 O ALA A 16 7.340 -1.053 0.758 1.00 0.00 O ATOM 259 CB ALA A 16 5.212 -2.788 2.556 1.00 0.00 C ATOM 0 H ALA A 16 3.255 -1.515 1.675 1.00 0.00 H new ATOM 0 HA ALA A 16 5.825 -0.749 2.750 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.211 -3.191 2.722 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.665 -2.775 3.499 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.683 -3.415 1.838 1.00 0.00 H new ATOM 265 N GLY A 17 5.507 -1.676 -0.381 1.00 0.00 N ATOM 266 CA GLY A 17 6.197 -1.693 -1.656 1.00 0.00 C ATOM 267 C GLY A 17 6.795 -0.345 -2.008 1.00 0.00 C ATOM 268 O GLY A 17 7.843 -0.273 -2.651 1.00 0.00 O ATOM 0 H GLY A 17 4.519 -1.927 -0.426 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.988 -2.442 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.501 -1.994 -2.439 1.00 0.00 H new