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 Set 1.1: A 12 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -11.117 -3.449 -1.205 1.00 0.00 N ATOM 108 CA LEU A 6 -9.745 -3.120 -1.571 1.00 0.00 C ATOM 109 C LEU A 6 -9.474 -1.627 -1.414 1.00 0.00 C ATOM 110 O LEU A 6 -8.634 -1.063 -2.118 1.00 0.00 O ATOM 111 CB LEU A 6 -9.464 -3.550 -3.012 1.00 0.00 C ATOM 112 CG LEU A 6 -8.059 -4.104 -3.257 1.00 0.00 C ATOM 113 CD1 LEU A 6 -8.012 -4.879 -4.565 1.00 0.00 C ATOM 114 CD2 LEU A 6 -7.037 -2.977 -3.265 1.00 0.00 C ATOM 0 HA LEU A 6 -9.080 -3.661 -0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.193 -4.308 -3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.621 -2.694 -3.668 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.811 -4.787 -2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.005 -5.266 -4.723 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -8.717 -5.709 -4.522 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.280 -4.218 -5.389 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.043 -3.388 -3.440 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.282 -2.269 -4.057 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.053 -2.465 -2.303 1.00 0.00 H new ATOM 126 N VAL A 7 -10.183 -0.990 -0.488 1.00 0.00 N ATOM 127 CA VAL A 7 -10.006 0.437 -0.245 1.00 0.00 C ATOM 128 C VAL A 7 -8.937 0.685 0.818 1.00 0.00 C ATOM 129 O VAL A 7 -8.013 1.470 0.604 1.00 0.00 O ATOM 130 CB VAL A 7 -11.320 1.119 0.194 1.00 0.00 C ATOM 131 CG1 VAL A 7 -11.335 2.574 -0.248 1.00 0.00 C ATOM 132 CG2 VAL A 7 -12.531 0.378 -0.357 1.00 0.00 C ATOM 0 H VAL A 7 -10.883 -1.437 0.104 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.689 0.873 -1.192 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.373 1.086 1.282 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.268 3.041 0.069 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.494 3.100 0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -11.254 2.625 -1.334 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -13.443 0.879 -0.033 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.489 0.371 -1.446 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -12.530 -0.647 0.013 1.00 0.00 H new ATOM 142 N PRO A 8 -9.047 0.020 1.982 1.00 0.00 N ATOM 143 CA PRO A 8 -8.091 0.174 3.073 1.00 0.00 C ATOM 144 C PRO A 8 -6.941 -0.826 2.991 1.00 0.00 C ATOM 145 O PRO A 8 -6.208 -1.020 3.960 1.00 0.00 O ATOM 146 CB PRO A 8 -8.955 -0.109 4.295 1.00 0.00 C ATOM 147 CG PRO A 8 -9.943 -1.131 3.830 1.00 0.00 C ATOM 148 CD PRO A 8 -10.113 -0.936 2.338 1.00 0.00 C ATOM 0 HA PRO A 8 -7.607 1.151 3.072 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.357 -0.485 5.125 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.454 0.794 4.645 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.588 -2.138 4.049 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.895 -1.009 4.346 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.004 -1.876 1.797 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.100 -0.542 2.096 1.00 0.00 H new ATOM 156 N VAL A 9 -6.789 -1.464 1.834 1.00 0.00 N ATOM 157 CA VAL A 9 -5.730 -2.446 1.637 1.00 0.00 C ATOM 158 C VAL A 9 -4.661 -1.933 0.677 1.00 0.00 C ATOM 159 O VAL A 9 -3.524 -2.402 0.695 1.00 0.00 O ATOM 160 CB VAL A 9 -6.287 -3.777 1.096 1.00 0.00 C ATOM 161 CG1 VAL A 9 -5.251 -4.882 1.226 1.00 0.00 C ATOM 162 CG2 VAL A 9 -7.573 -4.155 1.817 1.00 0.00 C ATOM 0 H VAL A 9 -7.386 -1.318 1.020 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.281 -2.615 2.616 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.517 -3.648 0.038 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.663 -5.814 0.839 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -4.361 -4.615 0.657 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.986 -5.011 2.275 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.949 -5.098 1.420 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.374 -4.264 2.883 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.318 -3.374 1.665 1.00 0.00 H new ATOM 172 N ALA A 10 -5.030 -0.971 -0.165 1.00 0.00 N ATOM 173 CA ALA A 10 -4.095 -0.404 -1.133 1.00 0.00 C ATOM 174 C ALA A 10 -2.775 -0.028 -0.471 1.00 0.00 C ATOM 175 O ALA A 10 -1.703 -0.268 -1.021 1.00 0.00 O ATOM 176 CB ALA A 10 -4.702 0.811 -1.816 1.00 0.00 C ATOM 0 H ALA A 10 -5.967 -0.569 -0.197 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.894 -1.167 -1.885 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.990 1.219 -2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.614 0.518 -2.336 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.938 1.568 -1.069 1.00 0.00 H new ATOM 182 N ILE A 11 -2.859 0.563 0.718 1.00 0.00 N ATOM 183 CA ILE A 11 -1.665 0.969 1.450 1.00 0.00 C ATOM 184 C ILE A 11 -1.140 -0.160 2.333 1.00 0.00 C ATOM 185 O ILE A 11 -0.379 0.075 3.270 1.00 0.00 O ATOM 186 CB ILE A 11 -1.925 2.216 2.323 1.00 0.00 C ATOM 187 CG1 ILE A 11 -2.901 3.169 1.624 1.00 0.00 C ATOM 188 CG2 ILE A 11 -0.617 2.927 2.633 1.00 0.00 C ATOM 189 CD1 ILE A 11 -4.303 3.122 2.191 1.00 0.00 C ATOM 0 H ILE A 11 -3.738 0.770 1.193 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.913 1.215 0.700 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.375 1.892 3.262 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.520 4.187 1.702 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.939 2.923 0.563 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.817 3.804 3.249 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.047 2.250 3.170 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.142 3.238 1.702 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.939 3.822 1.648 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.703 2.113 2.088 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.278 3.397 3.245 1.00 0.00 H new ATOM 201 N ASN A 12 -1.542 -1.387 2.022 1.00 0.00 N ATOM 202 CA ASN A 12 -1.101 -2.551 2.776 1.00 0.00 C ATOM 203 C ASN A 12 -0.226 -3.440 1.899 1.00 0.00 C ATOM 204 O ASN A 12 0.698 -4.095 2.382 1.00 0.00 O ATOM 205 CB ASN A 12 -2.306 -3.339 3.288 1.00 0.00 C ATOM 206 CG ASN A 12 -1.904 -4.567 4.081 1.00 0.00 C ATOM 207 OD1 ASN A 12 -1.632 -5.626 3.515 1.00 0.00 O ATOM 208 ND2 ASN A 12 -1.864 -4.431 5.402 1.00 0.00 N ATOM 0 H ASN A 12 -2.174 -1.600 1.251 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.517 -2.214 3.632 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.920 -2.691 3.914 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.923 -3.643 2.442 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.600 -5.223 5.988 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.097 -3.535 5.830 1.00 0.00 H new ATOM 215 N THR A 13 -0.524 -3.450 0.603 1.00 0.00 N ATOM 216 CA THR A 13 0.231 -4.249 -0.354 1.00 0.00 C ATOM 217 C THR A 13 0.928 -3.363 -1.386 1.00 0.00 C ATOM 218 O THR A 13 1.884 -3.788 -2.032 1.00 0.00 O ATOM 219 CB THR A 13 -0.692 -5.241 -1.062 1.00 0.00 C ATOM 220 OG1 THR A 13 -1.427 -6.003 -0.120 1.00 0.00 O ATOM 221 CG2 THR A 13 0.048 -6.209 -1.960 1.00 0.00 C ATOM 0 H THR A 13 -1.286 -2.911 0.191 1.00 0.00 H new ATOM 0 HA THR A 13 0.994 -4.798 0.198 1.00 0.00 H new ATOM 0 HB THR A 13 -1.354 -4.632 -1.678 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.013 -6.631 -0.593 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.665 -6.885 -2.432 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.585 -5.654 -2.729 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.757 -6.786 -1.367 1.00 0.00 H new ATOM 229 N VAL A 14 0.449 -2.127 -1.536 1.00 0.00 N ATOM 230 CA VAL A 14 1.042 -1.197 -2.490 1.00 0.00 C ATOM 231 C VAL A 14 2.026 -0.267 -1.792 1.00 0.00 C ATOM 232 O VAL A 14 2.992 0.201 -2.395 1.00 0.00 O ATOM 233 CB VAL A 14 -0.031 -0.352 -3.210 1.00 0.00 C ATOM 234 CG1 VAL A 14 0.559 0.321 -4.439 1.00 0.00 C ATOM 235 CG2 VAL A 14 -1.228 -1.213 -3.591 1.00 0.00 C ATOM 0 H VAL A 14 -0.342 -1.752 -1.012 1.00 0.00 H new ATOM 0 HA VAL A 14 1.567 -1.796 -3.234 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.375 0.423 -2.525 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.211 0.913 -4.935 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.380 0.972 -4.138 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.932 -0.439 -5.126 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.972 -0.598 -4.097 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.904 -2.012 -4.257 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.666 -1.646 -2.692 1.00 0.00 H new ATOM 245 N ALA A 15 1.774 -0.008 -0.512 1.00 0.00 N ATOM 246 CA ALA A 15 2.631 0.859 0.278 1.00 0.00 C ATOM 247 C ALA A 15 3.912 0.138 0.684 1.00 0.00 C ATOM 248 O ALA A 15 4.975 0.749 0.791 1.00 0.00 O ATOM 249 CB ALA A 15 1.884 1.345 1.509 1.00 0.00 C ATOM 0 H ALA A 15 0.978 -0.390 -0.001 1.00 0.00 H new ATOM 0 HA ALA A 15 2.908 1.719 -0.332 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.534 1.994 2.096 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.998 1.900 1.201 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.584 0.489 2.114 1.00 0.00 H new ATOM 255 N ALA A 16 3.800 -1.167 0.915 1.00 0.00 N ATOM 256 CA ALA A 16 4.945 -1.976 1.312 1.00 0.00 C ATOM 257 C ALA A 16 5.891 -2.219 0.139 1.00 0.00 C ATOM 258 O ALA A 16 7.068 -2.519 0.333 1.00 0.00 O ATOM 259 CB ALA A 16 4.477 -3.301 1.894 1.00 0.00 C ATOM 0 H ALA A 16 2.926 -1.686 0.834 1.00 0.00 H new ATOM 0 HA ALA A 16 5.494 -1.425 2.075 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.342 -3.896 2.187 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.853 -3.114 2.768 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.900 -3.844 1.145 1.00 0.00 H new ATOM 265 N GLY A 17 5.369 -2.092 -1.077 1.00 0.00 N ATOM 266 CA GLY A 17 6.185 -2.308 -2.257 1.00 0.00 C ATOM 267 C GLY A 17 6.767 -1.022 -2.811 1.00 0.00 C ATOM 268 O GLY A 17 7.970 -0.930 -3.052 1.00 0.00 O ATOM 0 H GLY A 17 4.398 -1.844 -1.266 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.997 -2.993 -2.012 1.00 0.00 H new ATOM 0 HA3 GLY A 17 5.583 -2.790 -3.027 1.00 0.00 H new