USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=0 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= -4.38! C(o=-4.4!,f=-4.2!) USER MOD Single : A 17 ASN : amide:sc= -7.73! C(o=-7.7!,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 4.671 -0.821 0.682 1.00 0.00 N ATOM 138 CA GLU A 9 3.642 -0.980 1.696 1.00 0.00 C ATOM 139 C GLU A 9 2.260 -1.051 1.045 1.00 0.00 C ATOM 140 O GLU A 9 1.305 -1.525 1.658 1.00 0.00 O ATOM 141 CB GLU A 9 3.705 0.154 2.722 1.00 0.00 C ATOM 142 CG GLU A 9 2.351 0.853 2.851 1.00 0.00 C ATOM 143 CD GLU A 9 2.349 1.833 4.026 1.00 0.00 C ATOM 144 OE1 GLU A 9 2.569 1.358 5.162 1.00 0.00 O ATOM 145 OE2 GLU A 9 2.127 3.036 3.763 1.00 0.00 O ATOM 0 HA GLU A 9 3.822 -1.917 2.224 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.006 -0.244 3.691 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.464 0.877 2.424 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.124 1.386 1.928 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.566 0.110 2.991 1.00 0.00 H new ATOM 153 N ASP A 10 2.197 -0.576 -0.191 1.00 0.00 N ATOM 154 CA ASP A 10 0.948 -0.582 -0.932 1.00 0.00 C ATOM 155 C ASP A 10 0.912 -1.802 -1.852 1.00 0.00 C ATOM 156 O ASP A 10 -0.124 -2.110 -2.442 1.00 0.00 O ATOM 157 CB ASP A 10 0.819 0.671 -1.803 1.00 0.00 C ATOM 158 CG ASP A 10 -0.404 1.540 -1.507 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.214 2.577 -0.836 1.00 0.00 O ATOM 160 OD2 ASP A 10 -1.502 1.149 -1.958 1.00 0.00 O ATOM 0 H ASP A 10 2.991 -0.185 -0.697 1.00 0.00 H new ATOM 0 HA ASP A 10 0.129 -0.608 -0.213 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.716 1.277 -1.676 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.785 0.366 -2.849 1.00 0.00 H new ATOM 166 N LYS A 11 2.055 -2.466 -1.948 1.00 0.00 N ATOM 167 CA LYS A 11 2.167 -3.647 -2.786 1.00 0.00 C ATOM 168 C LYS A 11 2.122 -4.900 -1.908 1.00 0.00 C ATOM 169 O LYS A 11 1.737 -5.972 -2.369 1.00 0.00 O ATOM 170 CB LYS A 11 3.413 -3.561 -3.670 1.00 0.00 C ATOM 171 CG LYS A 11 3.812 -2.104 -3.914 1.00 0.00 C ATOM 172 CD LYS A 11 3.117 -1.546 -5.157 1.00 0.00 C ATOM 173 CE LYS A 11 3.072 -0.017 -5.120 1.00 0.00 C ATOM 174 NZ LYS A 11 2.155 0.500 -6.159 1.00 0.00 N ATOM 0 H LYS A 11 2.912 -2.208 -1.459 1.00 0.00 H new ATOM 0 HA LYS A 11 1.321 -3.708 -3.471 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.237 -4.093 -3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.222 -4.054 -4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.550 -1.501 -3.045 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.893 -2.035 -4.035 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.644 -1.876 -6.052 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.103 -1.942 -5.220 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.743 0.319 -4.137 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.073 0.386 -5.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.136 1.539 -6.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.485 0.195 -7.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.197 0.130 -5.992 1.00 0.00 H new ATOM 188 N ILE A 12 2.519 -4.718 -0.657 1.00 0.00 N ATOM 189 CA ILE A 12 2.528 -5.819 0.292 1.00 0.00 C ATOM 190 C ILE A 12 1.211 -5.829 1.067 1.00 0.00 C ATOM 191 O ILE A 12 0.860 -6.830 1.690 1.00 0.00 O ATOM 192 CB ILE A 12 3.768 -5.746 1.185 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.785 -4.446 1.993 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.046 -5.928 0.365 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.817 -4.523 3.175 1.00 0.00 C ATOM 0 H ILE A 12 2.837 -3.826 -0.279 1.00 0.00 H new ATOM 0 HA ILE A 12 2.597 -6.773 -0.231 1.00 0.00 H new ATOM 0 HB ILE A 12 3.724 -6.569 1.899 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.794 -4.253 2.357 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.513 -3.610 1.349 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.912 -5.872 1.024 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.027 -6.900 -0.127 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.111 -5.142 -0.387 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.848 -3.587 3.733 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.805 -4.692 2.806 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.107 -5.345 3.830 1.00 0.00 H new ATOM 207 N LEU A 13 0.513 -4.703 1.004 1.00 0.00 N ATOM 208 CA LEU A 13 -0.758 -4.570 1.693 1.00 0.00 C ATOM 209 C LEU A 13 -1.892 -4.946 0.738 1.00 0.00 C ATOM 210 O LEU A 13 -2.694 -5.829 1.038 1.00 0.00 O ATOM 211 CB LEU A 13 -0.898 -3.170 2.295 1.00 0.00 C ATOM 212 CG LEU A 13 -0.025 -2.874 3.515 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.340 -1.493 4.093 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.159 -3.979 4.566 1.00 0.00 C ATOM 0 H LEU A 13 0.805 -3.875 0.486 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.809 -5.260 2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.666 -2.439 1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.941 -3.019 2.574 1.00 0.00 H new ATOM 0 HG LEU A 13 1.017 -2.859 3.194 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.295 -1.308 4.960 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.153 -0.731 3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.387 -1.455 4.395 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.472 -3.744 5.423 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.198 -4.050 4.889 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.153 -4.930 4.135 1.00 0.00 H new ATOM 226 N VAL A 14 -1.924 -4.255 -0.392 1.00 0.00 N ATOM 227 CA VAL A 14 -2.946 -4.504 -1.393 1.00 0.00 C ATOM 228 C VAL A 14 -3.211 -6.009 -1.483 1.00 0.00 C ATOM 229 O VAL A 14 -4.293 -6.430 -1.889 1.00 0.00 O ATOM 230 CB VAL A 14 -2.530 -3.890 -2.732 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.072 -4.711 -3.904 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.982 -2.431 -2.829 1.00 0.00 C ATOM 0 H VAL A 14 -1.258 -3.522 -0.636 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.883 -4.025 -1.108 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.441 -3.908 -2.786 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.762 -4.253 -4.843 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.680 -5.727 -3.849 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.161 -4.739 -3.856 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.674 -2.018 -3.790 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.067 -2.380 -2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.527 -1.855 -2.024 1.00 0.00 H new ATOM 242 N GLN A 15 -2.203 -6.778 -1.096 1.00 0.00 N ATOM 243 CA GLN A 15 -2.312 -8.227 -1.129 1.00 0.00 C ATOM 244 C GLN A 15 -3.174 -8.719 0.037 1.00 0.00 C ATOM 245 O GLN A 15 -4.186 -9.387 -0.174 1.00 0.00 O ATOM 246 CB GLN A 15 -0.930 -8.882 -1.104 1.00 0.00 C ATOM 247 CG GLN A 15 0.176 -7.834 -1.252 1.00 0.00 C ATOM 248 CD GLN A 15 1.501 -8.489 -1.648 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.226 -9.029 -0.828 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.777 -8.410 -2.946 1.00 0.00 N ATOM 0 H GLN A 15 -1.308 -6.425 -0.758 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.796 -8.515 -2.062 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.798 -9.426 -0.169 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.855 -9.612 -1.910 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.111 -7.101 -2.006 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.299 -7.294 -0.313 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.126 -7.944 -3.578 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.639 -8.816 -3.310 1.00 0.00 H new ATOM 259 N ALA A 16 -2.741 -8.371 1.238 1.00 0.00 N ATOM 260 CA ALA A 16 -3.459 -8.770 2.437 1.00 0.00 C ATOM 261 C ALA A 16 -4.694 -7.883 2.604 1.00 0.00 C ATOM 262 O ALA A 16 -5.543 -8.148 3.454 1.00 0.00 O ATOM 263 CB ALA A 16 -2.522 -8.696 3.643 1.00 0.00 C ATOM 0 H ALA A 16 -1.902 -7.817 1.408 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.801 -9.802 2.354 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.061 -8.995 4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.676 -9.365 3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.160 -7.675 3.760 1.00 0.00 H new ATOM 269 N ASN A 17 -4.757 -6.849 1.778 1.00 0.00 N ATOM 270 CA ASN A 17 -5.875 -5.921 1.824 1.00 0.00 C ATOM 271 C ASN A 17 -6.910 -6.323 0.772 1.00 0.00 C ATOM 272 O ASN A 17 -8.107 -6.119 0.965 1.00 0.00 O ATOM 273 CB ASN A 17 -5.419 -4.493 1.517 1.00 0.00 C ATOM 274 CG ASN A 17 -4.529 -3.949 2.636 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.805 -2.928 3.243 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.447 -4.686 2.876 1.00 0.00 N ATOM 0 H ASN A 17 -4.052 -6.633 1.073 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.301 -5.956 2.827 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.874 -4.477 0.573 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.289 -3.848 1.394 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.791 -4.406 3.605 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.274 -5.531 2.331 1.00 0.00 H new ATOM 283 N GLU A 18 -6.410 -6.888 -0.317 1.00 0.00 N ATOM 284 CA GLU A 18 -7.276 -7.321 -1.400 1.00 0.00 C ATOM 285 C GLU A 18 -7.389 -6.225 -2.461 1.00 0.00 C ATOM 286 O GLU A 18 -7.942 -6.450 -3.536 1.00 0.00 O ATOM 287 CB GLU A 18 -8.656 -7.719 -0.873 1.00 0.00 C ATOM 288 CG GLU A 18 -9.690 -6.628 -1.166 1.00 0.00 C ATOM 289 CD GLU A 18 -11.071 -7.029 -0.646 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.690 -6.183 0.034 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.478 -8.174 -0.941 1.00 0.00 O ATOM 0 H GLU A 18 -5.416 -7.056 -0.473 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.832 -8.202 -1.863 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.969 -8.656 -1.334 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.602 -7.895 0.201 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.379 -5.693 -0.700 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.740 -6.448 -2.240 1.00 0.00 H new