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=0.11) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N LEU A 6 -11.875 -2.870 0.101 1.00 0.00 N ATOM 108 CA LEU A 6 -10.458 -2.862 -0.243 1.00 0.00 C ATOM 109 C LEU A 6 -9.963 -1.441 -0.492 1.00 0.00 C ATOM 110 O LEU A 6 -9.056 -1.224 -1.296 1.00 0.00 O ATOM 111 CB LEU A 6 -10.208 -3.725 -1.481 1.00 0.00 C ATOM 112 CG LEU A 6 -8.842 -4.414 -1.524 1.00 0.00 C ATOM 113 CD1 LEU A 6 -8.937 -5.822 -0.955 1.00 0.00 C ATOM 114 CD2 LEU A 6 -8.307 -4.447 -2.948 1.00 0.00 C ATOM 0 HA LEU A 6 -9.905 -3.276 0.600 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.985 -4.488 -1.537 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.311 -3.100 -2.368 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.147 -3.842 -0.909 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.957 -6.297 -0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.277 -5.774 0.080 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.646 -6.405 -1.543 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.335 -4.940 -2.960 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.001 -4.996 -3.585 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.201 -3.428 -3.321 1.00 0.00 H new ATOM 126 N VAL A 7 -10.560 -0.478 0.202 1.00 0.00 N ATOM 127 CA VAL A 7 -10.172 0.921 0.050 1.00 0.00 C ATOM 128 C VAL A 7 -8.938 1.246 0.893 1.00 0.00 C ATOM 129 O VAL A 7 -7.983 1.842 0.396 1.00 0.00 O ATOM 130 CB VAL A 7 -11.316 1.880 0.438 1.00 0.00 C ATOM 131 CG1 VAL A 7 -11.017 3.289 -0.051 1.00 0.00 C ATOM 132 CG2 VAL A 7 -12.644 1.387 -0.118 1.00 0.00 C ATOM 0 H VAL A 7 -11.311 -0.639 0.873 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.939 1.065 -1.005 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.392 1.903 1.525 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.834 3.953 0.231 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.090 3.642 0.401 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.912 3.283 -1.136 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -13.437 2.078 0.168 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.585 1.331 -1.205 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -12.862 0.398 0.285 1.00 0.00 H new ATOM 142 N PRO A 8 -8.939 0.860 2.183 1.00 0.00 N ATOM 143 CA PRO A 8 -7.814 1.119 3.079 1.00 0.00 C ATOM 144 C PRO A 8 -6.724 0.056 2.968 1.00 0.00 C ATOM 145 O PRO A 8 -5.554 0.322 3.243 1.00 0.00 O ATOM 146 CB PRO A 8 -8.469 1.068 4.454 1.00 0.00 C ATOM 147 CG PRO A 8 -9.562 0.063 4.308 1.00 0.00 C ATOM 148 CD PRO A 8 -10.031 0.142 2.875 1.00 0.00 C ATOM 0 HA PRO A 8 -7.311 2.059 2.855 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.756 0.771 5.223 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.862 2.043 4.743 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.202 -0.938 4.543 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.380 0.277 4.996 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.189 -0.850 2.451 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.977 0.678 2.793 1.00 0.00 H new ATOM 156 N VAL A 9 -7.118 -1.148 2.566 1.00 0.00 N ATOM 157 CA VAL A 9 -6.176 -2.253 2.422 1.00 0.00 C ATOM 158 C VAL A 9 -5.214 -2.015 1.265 1.00 0.00 C ATOM 159 O VAL A 9 -4.075 -2.482 1.289 1.00 0.00 O ATOM 160 CB VAL A 9 -6.905 -3.591 2.195 1.00 0.00 C ATOM 161 CG1 VAL A 9 -5.943 -4.757 2.362 1.00 0.00 C ATOM 162 CG2 VAL A 9 -8.093 -3.727 3.139 1.00 0.00 C ATOM 0 H VAL A 9 -8.083 -1.384 2.334 1.00 0.00 H new ATOM 0 HA VAL A 9 -5.614 -2.305 3.354 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.285 -3.606 1.173 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.475 -5.694 2.198 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.134 -4.668 1.637 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.530 -4.746 3.371 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.592 -4.679 2.961 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.744 -3.688 4.171 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.794 -2.911 2.962 1.00 0.00 H new ATOM 172 N ALA A 10 -5.676 -1.289 0.250 1.00 0.00 N ATOM 173 CA ALA A 10 -4.848 -0.998 -0.914 1.00 0.00 C ATOM 174 C ALA A 10 -3.492 -0.439 -0.501 1.00 0.00 C ATOM 175 O ALA A 10 -2.462 -0.823 -1.048 1.00 0.00 O ATOM 176 CB ALA A 10 -5.555 -0.024 -1.845 1.00 0.00 C ATOM 0 H ALA A 10 -6.615 -0.894 0.211 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.682 -1.935 -1.445 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.921 0.180 -2.708 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.496 -0.460 -2.182 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.756 0.906 -1.314 1.00 0.00 H new ATOM 182 N ILE A 11 -3.499 0.466 0.472 1.00 0.00 N ATOM 183 CA ILE A 11 -2.263 1.070 0.954 1.00 0.00 C ATOM 184 C ILE A 11 -1.582 0.196 2.003 1.00 0.00 C ATOM 185 O ILE A 11 -0.617 0.615 2.644 1.00 0.00 O ATOM 186 CB ILE A 11 -2.508 2.474 1.544 1.00 0.00 C ATOM 187 CG1 ILE A 11 -3.510 3.250 0.687 1.00 0.00 C ATOM 188 CG2 ILE A 11 -1.197 3.240 1.655 1.00 0.00 C ATOM 189 CD1 ILE A 11 -4.937 3.142 1.178 1.00 0.00 C ATOM 0 H ILE A 11 -4.343 0.796 0.940 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.607 1.160 0.088 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.927 2.359 2.543 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.220 4.301 0.666 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.459 2.884 -0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -1.387 4.228 2.073 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -0.512 2.697 2.306 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.752 3.344 0.666 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.592 3.717 0.523 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.245 2.097 1.173 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.003 3.535 2.193 1.00 0.00 H new ATOM 201 N ASN A 12 -2.078 -1.025 2.167 1.00 0.00 N ATOM 202 CA ASN A 12 -1.507 -1.960 3.125 1.00 0.00 C ATOM 203 C ASN A 12 -0.753 -3.067 2.396 1.00 0.00 C ATOM 204 O ASN A 12 0.217 -3.621 2.914 1.00 0.00 O ATOM 205 CB ASN A 12 -2.605 -2.562 4.003 1.00 0.00 C ATOM 206 CG ASN A 12 -2.798 -1.795 5.297 1.00 0.00 C ATOM 207 OD1 ASN A 12 -3.756 -1.039 5.446 1.00 0.00 O ATOM 208 ND2 ASN A 12 -1.883 -1.989 6.240 1.00 0.00 N ATOM 0 H ASN A 12 -2.876 -1.390 1.647 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.808 -1.419 3.763 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.543 -2.575 3.448 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.356 -3.598 4.232 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.959 -1.501 7.132 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.105 -2.626 6.072 1.00 0.00 H new ATOM 215 N THR A 13 -1.208 -3.380 1.185 1.00 0.00 N ATOM 216 CA THR A 13 -0.581 -4.416 0.374 1.00 0.00 C ATOM 217 C THR A 13 0.071 -3.818 -0.871 1.00 0.00 C ATOM 218 O THR A 13 0.985 -4.409 -1.447 1.00 0.00 O ATOM 219 CB THR A 13 -1.614 -5.467 -0.035 1.00 0.00 C ATOM 220 OG1 THR A 13 -2.392 -5.866 1.080 1.00 0.00 O ATOM 221 CG2 THR A 13 -0.997 -6.712 -0.634 1.00 0.00 C ATOM 0 H THR A 13 -2.010 -2.929 0.745 1.00 0.00 H new ATOM 0 HA THR A 13 0.195 -4.890 0.975 1.00 0.00 H new ATOM 0 HB THR A 13 -2.230 -4.986 -0.795 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.048 -6.537 0.798 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.785 -7.416 -0.902 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.431 -6.444 -1.526 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.330 -7.174 0.094 1.00 0.00 H new ATOM 229 N VAL A 14 -0.400 -2.641 -1.284 1.00 0.00 N ATOM 230 CA VAL A 14 0.144 -1.972 -2.458 1.00 0.00 C ATOM 231 C VAL A 14 1.188 -0.933 -2.061 1.00 0.00 C ATOM 232 O VAL A 14 2.081 -0.604 -2.841 1.00 0.00 O ATOM 233 CB VAL A 14 -0.963 -1.285 -3.286 1.00 0.00 C ATOM 234 CG1 VAL A 14 -0.440 -0.891 -4.658 1.00 0.00 C ATOM 235 CG2 VAL A 14 -2.178 -2.193 -3.414 1.00 0.00 C ATOM 0 H VAL A 14 -1.155 -2.135 -0.822 1.00 0.00 H new ATOM 0 HA VAL A 14 0.613 -2.742 -3.070 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.268 -0.378 -2.764 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.235 -0.408 -5.226 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.395 -0.200 -4.544 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.104 -1.782 -5.189 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.947 -1.691 -4.001 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.889 -3.119 -3.911 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.569 -2.420 -2.422 1.00 0.00 H new ATOM 245 N ALA A 15 1.069 -0.420 -0.838 1.00 0.00 N ATOM 246 CA ALA A 15 1.998 0.579 -0.334 1.00 0.00 C ATOM 247 C ALA A 15 3.393 -0.010 -0.148 1.00 0.00 C ATOM 248 O ALA A 15 4.397 0.683 -0.316 1.00 0.00 O ATOM 249 CB ALA A 15 1.489 1.154 0.979 1.00 0.00 C ATOM 0 H ALA A 15 0.336 -0.683 -0.180 1.00 0.00 H new ATOM 0 HA ALA A 15 2.066 1.380 -1.070 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.193 1.901 1.346 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.516 1.620 0.820 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.392 0.354 1.713 1.00 0.00 H new ATOM 255 N ALA A 16 3.448 -1.290 0.202 1.00 0.00 N ATOM 256 CA ALA A 16 4.718 -1.974 0.413 1.00 0.00 C ATOM 257 C ALA A 16 5.385 -2.325 -0.911 1.00 0.00 C ATOM 258 O ALA A 16 6.604 -2.230 -1.050 1.00 0.00 O ATOM 259 CB ALA A 16 4.510 -3.226 1.251 1.00 0.00 C ATOM 0 H ALA A 16 2.626 -1.876 0.346 1.00 0.00 H new ATOM 0 HA ALA A 16 5.380 -1.295 0.950 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.467 -3.727 1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.089 -2.951 2.218 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.825 -3.899 0.736 1.00 0.00 H new ATOM 265 N GLY A 17 4.577 -2.733 -1.881 1.00 0.00 N ATOM 266 CA GLY A 17 5.106 -3.094 -3.183 1.00 0.00 C ATOM 267 C GLY A 17 5.892 -1.967 -3.825 1.00 0.00 C ATOM 268 O GLY A 17 6.789 -2.207 -4.632 1.00 0.00 O ATOM 0 H GLY A 17 3.565 -2.821 -1.790 1.00 0.00 H new ATOM 0 HA2 GLY A 17 5.749 -3.968 -3.080 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.284 -3.379 -3.839 1.00 0.00 H new