USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 82 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -3.85! C(o=-3.9!,f=-3.6!) USER MOD Single : A 17 ASN :FLIP amide:sc= -5.57! C(o=-8.6!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 5.020 -1.035 0.783 1.00 0.00 N ATOM 138 CA GLU A 9 4.014 -1.326 1.790 1.00 0.00 C ATOM 139 C GLU A 9 2.619 -1.324 1.161 1.00 0.00 C ATOM 140 O GLU A 9 1.660 -1.801 1.766 1.00 0.00 O ATOM 141 CB GLU A 9 4.093 -0.329 2.948 1.00 0.00 C ATOM 142 CG GLU A 9 2.711 0.231 3.287 1.00 0.00 C ATOM 143 CD GLU A 9 2.728 0.958 4.632 1.00 0.00 C ATOM 144 OE1 GLU A 9 3.823 1.014 5.233 1.00 0.00 O ATOM 145 OE2 GLU A 9 1.646 1.442 5.031 1.00 0.00 O ATOM 0 HA GLU A 9 4.209 -2.319 2.194 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.516 -0.819 3.825 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.765 0.488 2.684 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.391 0.917 2.503 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.984 -0.580 3.317 1.00 0.00 H new ATOM 153 N ASP A 10 2.548 -0.781 -0.046 1.00 0.00 N ATOM 154 CA ASP A 10 1.286 -0.711 -0.763 1.00 0.00 C ATOM 155 C ASP A 10 1.181 -1.901 -1.718 1.00 0.00 C ATOM 156 O ASP A 10 0.122 -2.152 -2.290 1.00 0.00 O ATOM 157 CB ASP A 10 1.195 0.571 -1.592 1.00 0.00 C ATOM 158 CG ASP A 10 0.932 1.844 -0.786 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.456 1.703 0.361 1.00 0.00 O ATOM 160 OD2 ASP A 10 1.212 2.932 -1.337 1.00 0.00 O ATOM 0 H ASP A 10 3.344 -0.385 -0.545 1.00 0.00 H new ATOM 0 HA ASP A 10 0.480 -0.724 -0.030 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.126 0.695 -2.145 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.400 0.454 -2.328 1.00 0.00 H new ATOM 166 N LYS A 11 2.296 -2.603 -1.864 1.00 0.00 N ATOM 167 CA LYS A 11 2.344 -3.760 -2.740 1.00 0.00 C ATOM 168 C LYS A 11 2.224 -5.035 -1.901 1.00 0.00 C ATOM 169 O LYS A 11 1.761 -6.064 -2.393 1.00 0.00 O ATOM 170 CB LYS A 11 3.595 -3.718 -3.618 1.00 0.00 C ATOM 171 CG LYS A 11 4.066 -2.277 -3.831 1.00 0.00 C ATOM 172 CD LYS A 11 3.366 -1.642 -5.033 1.00 0.00 C ATOM 173 CE LYS A 11 3.603 -0.132 -5.072 1.00 0.00 C ATOM 174 NZ LYS A 11 4.874 0.176 -5.764 1.00 0.00 N ATOM 0 H LYS A 11 3.174 -2.392 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 11 1.500 -3.750 -3.429 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.391 -4.300 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.383 -4.182 -4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.864 -1.689 -2.936 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.145 -2.263 -3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.734 -2.095 -5.954 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.296 -1.844 -4.984 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.775 0.359 -5.584 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.630 0.264 -4.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.019 1.206 -5.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.663 -0.276 -5.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.835 -0.185 -6.739 1.00 0.00 H new ATOM 188 N ILE A 12 2.648 -4.925 -0.651 1.00 0.00 N ATOM 189 CA ILE A 12 2.595 -6.056 0.260 1.00 0.00 C ATOM 190 C ILE A 12 1.276 -6.017 1.036 1.00 0.00 C ATOM 191 O ILE A 12 0.865 -7.020 1.618 1.00 0.00 O ATOM 192 CB ILE A 12 3.834 -6.083 1.154 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.951 -4.794 1.971 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.097 -6.355 0.334 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.992 -4.812 3.162 1.00 0.00 C ATOM 0 H ILE A 12 3.030 -4.070 -0.247 1.00 0.00 H new ATOM 0 HA ILE A 12 2.612 -6.994 -0.295 1.00 0.00 H new ATOM 0 HB ILE A 12 3.724 -6.905 1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.975 -4.675 2.326 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.732 -3.935 1.336 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.964 -6.369 0.995 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.006 -7.320 -0.165 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.222 -5.571 -0.412 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.095 -3.885 3.726 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.967 -4.906 2.803 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.229 -5.658 3.807 1.00 0.00 H new ATOM 207 N LEU A 13 0.652 -4.848 1.021 1.00 0.00 N ATOM 208 CA LEU A 13 -0.611 -4.665 1.717 1.00 0.00 C ATOM 209 C LEU A 13 -1.765 -4.949 0.754 1.00 0.00 C ATOM 210 O LEU A 13 -2.612 -5.797 1.029 1.00 0.00 O ATOM 211 CB LEU A 13 -0.671 -3.278 2.360 1.00 0.00 C ATOM 212 CG LEU A 13 0.204 -3.072 3.596 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.013 -1.682 4.197 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.025 -4.183 4.624 1.00 0.00 C ATOM 0 H LEU A 13 0.997 -4.018 0.538 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.701 -5.376 2.539 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.386 -2.540 1.611 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.706 -3.071 2.634 1.00 0.00 H new ATOM 0 HG LEU A 13 1.248 -3.130 3.287 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.622 -1.562 5.075 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.242 -0.922 3.458 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.058 -1.570 4.487 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.610 -4.011 5.493 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.070 -4.183 4.933 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.222 -5.147 4.179 1.00 0.00 H new ATOM 226 N VAL A 14 -1.760 -4.223 -0.354 1.00 0.00 N ATOM 227 CA VAL A 14 -2.797 -4.386 -1.360 1.00 0.00 C ATOM 228 C VAL A 14 -3.142 -5.870 -1.492 1.00 0.00 C ATOM 229 O VAL A 14 -4.247 -6.219 -1.908 1.00 0.00 O ATOM 230 CB VAL A 14 -2.349 -3.756 -2.679 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.916 -4.525 -3.874 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.741 -2.277 -2.742 1.00 0.00 C ATOM 0 H VAL A 14 -1.055 -3.521 -0.578 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.707 -3.866 -1.060 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.262 -3.816 -2.727 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.582 -4.056 -4.800 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.565 -5.557 -3.843 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.005 -4.511 -3.832 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.411 -1.853 -3.690 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.824 -2.184 -2.661 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.268 -1.740 -1.920 1.00 0.00 H new ATOM 242 N GLN A 15 -2.179 -6.705 -1.132 1.00 0.00 N ATOM 243 CA GLN A 15 -2.367 -8.144 -1.208 1.00 0.00 C ATOM 244 C GLN A 15 -3.252 -8.624 -0.055 1.00 0.00 C ATOM 245 O GLN A 15 -4.300 -9.226 -0.281 1.00 0.00 O ATOM 246 CB GLN A 15 -1.023 -8.874 -1.207 1.00 0.00 C ATOM 247 CG GLN A 15 0.136 -7.889 -1.366 1.00 0.00 C ATOM 248 CD GLN A 15 1.408 -8.605 -1.826 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.771 -8.596 -2.991 1.00 0.00 O ATOM 250 NE2 GLN A 15 2.061 -9.228 -0.849 1.00 0.00 N ATOM 0 H GLN A 15 -1.265 -6.412 -0.786 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.868 -8.376 -2.148 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.908 -9.430 -0.276 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.000 -9.602 -2.018 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.133 -7.119 -2.089 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.321 -7.385 -0.418 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.702 -9.196 0.105 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.920 -9.738 -1.054 1.00 0.00 H new ATOM 259 N ALA A 16 -2.796 -8.340 1.157 1.00 0.00 N ATOM 260 CA ALA A 16 -3.534 -8.734 2.344 1.00 0.00 C ATOM 261 C ALA A 16 -4.706 -7.773 2.555 1.00 0.00 C ATOM 262 O ALA A 16 -5.562 -8.011 3.407 1.00 0.00 O ATOM 263 CB ALA A 16 -2.587 -8.769 3.545 1.00 0.00 C ATOM 0 H ALA A 16 -1.925 -7.842 1.341 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.947 -9.736 2.223 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.140 -9.065 4.436 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.789 -9.488 3.358 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.156 -7.780 3.697 1.00 0.00 H new ATOM 269 N ASN A 17 -4.708 -6.711 1.765 1.00 0.00 N ATOM 270 CA ASN A 17 -5.761 -5.715 1.853 1.00 0.00 C ATOM 271 C ASN A 17 -6.830 -6.012 0.800 1.00 0.00 C ATOM 272 O ASN A 17 -8.009 -5.733 1.010 1.00 0.00 O ATOM 273 CB ASN A 17 -5.215 -4.310 1.587 1.00 0.00 C ATOM 274 CG ASN A 17 -4.278 -3.864 2.711 1.00 0.00 C ATOM 275 OD1 ASN A 17 -3.255 -4.686 2.921 1.00 0.00 O flip ATOM 276 ND2 ASN A 17 -4.472 -2.840 3.347 1.00 0.00 N flip ATOM 0 H ASN A 17 -3.996 -6.518 1.060 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.179 -5.756 2.859 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.681 -4.297 0.637 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.042 -3.606 1.497 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.278 -2.253 3.134 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.828 -2.572 4.091 1.00 0.00 H new ATOM 283 N GLU A 18 -6.379 -6.578 -0.311 1.00 0.00 N ATOM 284 CA GLU A 18 -7.282 -6.919 -1.396 1.00 0.00 C ATOM 285 C GLU A 18 -7.324 -5.788 -2.427 1.00 0.00 C ATOM 286 O GLU A 18 -7.905 -5.941 -3.500 1.00 0.00 O ATOM 287 CB GLU A 18 -8.684 -7.229 -0.868 1.00 0.00 C ATOM 288 CG GLU A 18 -9.636 -6.057 -1.117 1.00 0.00 C ATOM 289 CD GLU A 18 -11.041 -6.373 -0.600 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.764 -5.400 -0.291 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.361 -7.579 -0.525 1.00 0.00 O ATOM 0 H GLU A 18 -5.400 -6.808 -0.482 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.906 -7.818 -1.884 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.070 -8.125 -1.354 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.635 -7.442 0.200 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.255 -5.163 -0.623 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.678 -5.838 -2.184 1.00 0.00 H new