USER MOD reduce.3.24.130724 H: found=0, std=0, add=53, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 54 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 8 GLN :FLIP amide:sc= -0.209 F(o=-1.3,f=-0.21) USER MOD Single : A 15 ASN : amide:sc= -2.4! C(o=-2.4!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLN A 8 -8.075 -2.024 2.158 1.00 0.00 N ATOM 120 CA GLN A 8 -6.848 -1.239 2.032 1.00 0.00 C ATOM 121 C GLN A 8 -5.646 -2.043 2.518 1.00 0.00 C ATOM 122 O GLN A 8 -5.093 -1.770 3.583 1.00 0.00 O ATOM 123 CB GLN A 8 -6.967 0.048 2.851 1.00 0.00 C ATOM 124 CG GLN A 8 -8.159 0.863 2.343 1.00 0.00 C ATOM 125 CD GLN A 8 -7.889 1.353 0.925 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.668 1.645 0.567 1.00 0.00 O flip ATOM 127 NE2 GLN A 8 -8.813 1.474 0.122 1.00 0.00 N flip ATOM 0 HA GLN A 8 -6.704 -0.990 0.981 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.098 -0.190 3.907 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.050 0.632 2.767 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -9.061 0.252 2.360 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.337 1.712 3.002 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.766 1.245 0.403 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.626 1.803 -0.825 1.00 0.00 H new ATOM 136 N PRO A 9 -5.239 -3.022 1.757 1.00 0.00 N ATOM 137 CA PRO A 9 -4.076 -3.893 2.102 1.00 0.00 C ATOM 138 C PRO A 9 -2.762 -3.107 2.109 1.00 0.00 C ATOM 139 O PRO A 9 -2.397 -2.498 1.102 1.00 0.00 O ATOM 140 CB PRO A 9 -4.077 -4.946 0.976 1.00 0.00 C ATOM 141 CG PRO A 9 -5.425 -4.864 0.349 1.00 0.00 C ATOM 142 CD PRO A 9 -5.836 -3.414 0.479 1.00 0.00 C ATOM 0 HA PRO A 9 -4.158 -4.324 3.100 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.293 -4.741 0.247 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.890 -5.944 1.373 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.392 -5.172 -0.696 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.134 -5.521 0.853 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.458 -2.811 -0.346 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.920 -3.300 0.487 1.00 0.00 H new ATOM 150 N PRO A 10 -2.043 -3.110 3.207 1.00 0.00 N ATOM 151 CA PRO A 10 -0.746 -2.387 3.321 1.00 0.00 C ATOM 152 C PRO A 10 0.429 -3.255 2.889 1.00 0.00 C ATOM 153 O PRO A 10 0.622 -4.353 3.411 1.00 0.00 O ATOM 154 CB PRO A 10 -0.672 -2.099 4.813 1.00 0.00 C ATOM 155 CG PRO A 10 -1.266 -3.314 5.437 1.00 0.00 C ATOM 156 CD PRO A 10 -2.374 -3.789 4.475 1.00 0.00 C ATOM 0 HA PRO A 10 -0.694 -1.502 2.687 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.356 -1.943 5.140 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.230 -1.200 5.076 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.512 -4.089 5.577 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.675 -3.086 6.421 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.370 -4.873 4.363 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.364 -3.509 4.834 1.00 0.00 H new ATOM 164 N ALA A 11 1.214 -2.763 1.941 1.00 0.00 N ATOM 165 CA ALA A 11 2.362 -3.520 1.469 1.00 0.00 C ATOM 166 C ALA A 11 3.633 -3.077 2.200 1.00 0.00 C ATOM 167 O ALA A 11 3.969 -1.893 2.196 1.00 0.00 O ATOM 168 CB ALA A 11 2.540 -3.315 -0.037 1.00 0.00 C ATOM 0 H ALA A 11 1.080 -1.858 1.490 1.00 0.00 H new ATOM 0 HA ALA A 11 2.187 -4.576 1.673 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.402 -3.885 -0.382 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.646 -3.657 -0.559 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.699 -2.257 -0.244 1.00 0.00 H new ATOM 174 N PRO A 12 4.345 -3.990 2.819 1.00 0.00 N ATOM 175 CA PRO A 12 5.596 -3.658 3.552 1.00 0.00 C ATOM 176 C PRO A 12 6.776 -3.443 2.598 1.00 0.00 C ATOM 177 O PRO A 12 7.096 -4.325 1.800 1.00 0.00 O ATOM 178 CB PRO A 12 5.838 -4.886 4.433 1.00 0.00 C ATOM 179 CG PRO A 12 5.142 -6.021 3.763 1.00 0.00 C ATOM 180 CD PRO A 12 4.038 -5.429 2.889 1.00 0.00 C ATOM 0 HA PRO A 12 5.505 -2.731 4.117 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.904 -5.088 4.535 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.446 -4.728 5.438 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.842 -6.597 3.158 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.722 -6.703 4.502 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.033 -5.881 1.897 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.054 -5.603 3.323 1.00 0.00 H new ATOM 188 N PRO A 13 7.433 -2.308 2.663 1.00 0.00 N ATOM 189 CA PRO A 13 8.606 -2.014 1.781 1.00 0.00 C ATOM 190 C PRO A 13 9.651 -3.131 1.827 1.00 0.00 C ATOM 191 O PRO A 13 10.165 -3.457 2.897 1.00 0.00 O ATOM 192 CB PRO A 13 9.182 -0.734 2.390 1.00 0.00 C ATOM 193 CG PRO A 13 8.012 -0.060 2.999 1.00 0.00 C ATOM 194 CD PRO A 13 7.131 -1.175 3.554 1.00 0.00 C ATOM 0 HA PRO A 13 8.322 -1.922 0.733 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.945 -0.957 3.135 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.651 -0.108 1.631 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.322 0.623 3.790 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.473 0.532 2.259 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.373 -1.402 4.592 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.075 -0.908 3.524 1.00 0.00 H new ATOM 202 N PRO A 14 9.982 -3.718 0.700 1.00 0.00 N ATOM 203 CA PRO A 14 10.993 -4.806 0.637 1.00 0.00 C ATOM 204 C PRO A 14 12.419 -4.265 0.570 1.00 0.00 C ATOM 205 O PRO A 14 12.655 -3.172 0.052 1.00 0.00 O ATOM 206 CB PRO A 14 10.628 -5.548 -0.647 1.00 0.00 C ATOM 207 CG PRO A 14 10.005 -4.521 -1.537 1.00 0.00 C ATOM 208 CD PRO A 14 9.428 -3.423 -0.635 1.00 0.00 C ATOM 0 HA PRO A 14 10.977 -5.439 1.524 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.511 -5.987 -1.112 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.935 -6.365 -0.445 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.745 -4.106 -2.221 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.221 -4.967 -2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.723 -2.431 -0.978 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.338 -3.447 -0.627 1.00 0.00 H new ATOM 216 N ASN A 15 13.365 -5.036 1.096 1.00 0.00 N ATOM 217 CA ASN A 15 14.763 -4.622 1.089 1.00 0.00 C ATOM 218 C ASN A 15 15.288 -4.537 -0.341 1.00 0.00 C ATOM 219 O ASN A 15 14.754 -5.180 -1.246 1.00 0.00 O ATOM 220 CB ASN A 15 15.606 -5.620 1.886 1.00 0.00 C ATOM 221 CG ASN A 15 15.970 -6.812 1.008 1.00 0.00 C ATOM 222 OD1 ASN A 15 16.623 -6.648 -0.023 1.00 0.00 O ATOM 223 ND2 ASN A 15 15.585 -8.010 1.356 1.00 0.00 N ATOM 0 H ASN A 15 13.191 -5.943 1.529 1.00 0.00 H new ATOM 0 HA ASN A 15 14.834 -3.637 1.550 1.00 0.00 H new ATOM 0 HB2 ASN A 15 16.512 -5.135 2.249 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.053 -5.958 2.762 1.00 0.00 H new ATOM 0 HD21 ASN A 15 15.825 -8.812 0.773 1.00 0.00 H new ATOM 0 HD22 ASN A 15 15.044 -8.144 2.210 1.00 0.00 H new