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= -3.27! C(o=-3.3!,f=-3.3!) USER MOD Single : A 17 ASN : amide:sc= -8.45! C(o=-8.4!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 4.692 -0.311 0.338 1.00 0.00 N ATOM 138 CA GLU A 9 3.715 -0.572 1.381 1.00 0.00 C ATOM 139 C GLU A 9 2.320 -0.741 0.774 1.00 0.00 C ATOM 140 O GLU A 9 1.382 -1.131 1.465 1.00 0.00 O ATOM 141 CB GLU A 9 3.724 0.541 2.431 1.00 0.00 C ATOM 142 CG GLU A 9 2.429 1.353 2.380 1.00 0.00 C ATOM 143 CD GLU A 9 2.471 2.514 3.377 1.00 0.00 C ATOM 144 OE1 GLU A 9 3.214 3.479 3.093 1.00 0.00 O ATOM 145 OE2 GLU A 9 1.758 2.411 4.398 1.00 0.00 O ATOM 0 HA GLU A 9 3.987 -1.502 1.881 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.847 0.108 3.424 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.577 1.199 2.262 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.277 1.739 1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.581 0.706 2.605 1.00 0.00 H new ATOM 153 N ASP A 10 2.230 -0.438 -0.513 1.00 0.00 N ATOM 154 CA ASP A 10 0.968 -0.552 -1.221 1.00 0.00 C ATOM 155 C ASP A 10 0.933 -1.877 -1.986 1.00 0.00 C ATOM 156 O ASP A 10 -0.132 -2.335 -2.395 1.00 0.00 O ATOM 157 CB ASP A 10 0.800 0.583 -2.233 1.00 0.00 C ATOM 158 CG ASP A 10 0.337 1.915 -1.641 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.126 1.889 -0.481 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.453 2.929 -2.363 1.00 0.00 O ATOM 0 H ASP A 10 3.011 -0.114 -1.083 1.00 0.00 H new ATOM 0 HA ASP A 10 0.164 -0.503 -0.486 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.751 0.740 -2.741 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.082 0.270 -2.991 1.00 0.00 H new ATOM 166 N LYS A 11 2.114 -2.454 -2.157 1.00 0.00 N ATOM 167 CA LYS A 11 2.233 -3.717 -2.865 1.00 0.00 C ATOM 168 C LYS A 11 2.199 -4.867 -1.858 1.00 0.00 C ATOM 169 O LYS A 11 1.827 -5.989 -2.202 1.00 0.00 O ATOM 170 CB LYS A 11 3.478 -3.717 -3.757 1.00 0.00 C ATOM 171 CG LYS A 11 3.925 -2.289 -4.072 1.00 0.00 C ATOM 172 CD LYS A 11 3.902 -2.026 -5.579 1.00 0.00 C ATOM 173 CE LYS A 11 3.145 -0.736 -5.901 1.00 0.00 C ATOM 174 NZ LYS A 11 3.364 -0.343 -7.311 1.00 0.00 N ATOM 0 H LYS A 11 2.996 -2.070 -1.818 1.00 0.00 H new ATOM 0 HA LYS A 11 1.387 -3.857 -3.538 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.286 -4.254 -3.260 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.265 -4.249 -4.685 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.271 -1.579 -3.566 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.931 -2.126 -3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.923 -1.956 -5.955 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.431 -2.865 -6.091 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.080 -0.878 -5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.479 0.063 -5.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.843 0.534 -7.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.379 -0.188 -7.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.024 -1.099 -7.939 1.00 0.00 H new ATOM 188 N ILE A 12 2.592 -4.551 -0.633 1.00 0.00 N ATOM 189 CA ILE A 12 2.611 -5.544 0.427 1.00 0.00 C ATOM 190 C ILE A 12 1.281 -5.503 1.183 1.00 0.00 C ATOM 191 O ILE A 12 0.929 -6.456 1.878 1.00 0.00 O ATOM 192 CB ILE A 12 3.835 -5.346 1.324 1.00 0.00 C ATOM 193 CG1 ILE A 12 3.841 -3.946 1.940 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.127 -5.644 0.563 1.00 0.00 C ATOM 195 CD1 ILE A 12 2.878 -3.863 3.126 1.00 0.00 C ATOM 0 H ILE A 12 2.900 -3.620 -0.351 1.00 0.00 H new ATOM 0 HA ILE A 12 2.709 -6.546 0.009 1.00 0.00 H new ATOM 0 HB ILE A 12 3.776 -6.059 2.146 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.849 -3.694 2.268 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.558 -3.212 1.186 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.981 -5.495 1.224 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.114 -6.676 0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.209 -4.973 -0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.902 -2.857 3.545 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.867 -4.092 2.790 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.178 -4.581 3.889 1.00 0.00 H new ATOM 207 N LEU A 13 0.579 -4.393 1.019 1.00 0.00 N ATOM 208 CA LEU A 13 -0.706 -4.215 1.677 1.00 0.00 C ATOM 209 C LEU A 13 -1.818 -4.723 0.758 1.00 0.00 C ATOM 210 O LEU A 13 -2.599 -5.592 1.144 1.00 0.00 O ATOM 211 CB LEU A 13 -0.886 -2.761 2.116 1.00 0.00 C ATOM 212 CG LEU A 13 -0.061 -2.319 3.327 1.00 0.00 C ATOM 213 CD1 LEU A 13 -0.346 -0.857 3.679 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.292 -3.252 4.518 1.00 0.00 C ATOM 0 H LEU A 13 0.874 -3.607 0.440 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.752 -4.807 2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.635 -2.115 1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.940 -2.598 2.340 1.00 0.00 H new ATOM 0 HG LEU A 13 0.995 -2.387 3.066 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.252 -0.567 4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.090 -0.222 2.831 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.404 -0.739 3.914 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.306 -2.916 5.365 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.347 -3.239 4.791 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.001 -4.267 4.248 1.00 0.00 H new ATOM 226 N VAL A 14 -1.856 -4.160 -0.440 1.00 0.00 N ATOM 227 CA VAL A 14 -2.861 -4.545 -1.417 1.00 0.00 C ATOM 228 C VAL A 14 -3.094 -6.055 -1.334 1.00 0.00 C ATOM 229 O VAL A 14 -4.166 -6.541 -1.691 1.00 0.00 O ATOM 230 CB VAL A 14 -2.439 -4.080 -2.813 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.934 -5.049 -3.887 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.931 -2.658 -3.088 1.00 0.00 C ATOM 0 H VAL A 14 -1.207 -3.440 -0.757 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.811 -4.057 -1.201 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.350 -4.071 -2.848 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.620 -4.695 -4.869 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.513 -6.038 -3.707 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.022 -5.106 -3.852 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.618 -2.351 -4.086 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.019 -2.631 -3.024 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.507 -1.977 -2.350 1.00 0.00 H new ATOM 242 N GLN A 15 -2.071 -6.754 -0.864 1.00 0.00 N ATOM 243 CA GLN A 15 -2.150 -8.199 -0.731 1.00 0.00 C ATOM 244 C GLN A 15 -3.013 -8.574 0.476 1.00 0.00 C ATOM 245 O GLN A 15 -4.008 -9.283 0.337 1.00 0.00 O ATOM 246 CB GLN A 15 -0.755 -8.817 -0.622 1.00 0.00 C ATOM 247 CG GLN A 15 0.328 -7.786 -0.945 1.00 0.00 C ATOM 248 CD GLN A 15 1.643 -8.473 -1.318 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.443 -8.841 -0.475 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.823 -8.623 -2.629 1.00 0.00 N ATOM 0 H GLN A 15 -1.183 -6.347 -0.571 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.620 -8.602 -1.628 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.603 -9.206 0.385 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.673 -9.662 -1.306 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.002 -7.152 -1.768 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.484 -7.135 -0.085 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.113 -8.292 -3.282 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.671 -9.069 -2.980 1.00 0.00 H new ATOM 259 N ALA A 16 -2.599 -8.080 1.635 1.00 0.00 N ATOM 260 CA ALA A 16 -3.322 -8.354 2.865 1.00 0.00 C ATOM 261 C ALA A 16 -4.569 -7.473 2.926 1.00 0.00 C ATOM 262 O ALA A 16 -5.416 -7.646 3.803 1.00 0.00 O ATOM 263 CB ALA A 16 -2.393 -8.134 4.061 1.00 0.00 C ATOM 0 H ALA A 16 -1.773 -7.492 1.747 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.652 -9.393 2.894 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -2.934 -8.339 4.985 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.537 -8.805 3.985 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.045 -7.101 4.066 1.00 0.00 H new ATOM 269 N ASN A 17 -4.647 -6.546 1.982 1.00 0.00 N ATOM 270 CA ASN A 17 -5.780 -5.637 1.918 1.00 0.00 C ATOM 271 C ASN A 17 -6.798 -6.169 0.907 1.00 0.00 C ATOM 272 O ASN A 17 -8.000 -5.962 1.066 1.00 0.00 O ATOM 273 CB ASN A 17 -5.342 -4.244 1.460 1.00 0.00 C ATOM 274 CG ASN A 17 -4.457 -3.574 2.512 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.738 -2.489 2.998 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.376 -4.275 2.838 1.00 0.00 N ATOM 0 H ASN A 17 -3.945 -6.405 1.256 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.216 -5.569 2.915 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.799 -4.321 0.518 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.220 -3.626 1.272 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.723 -3.912 3.532 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.199 -5.176 2.394 1.00 0.00 H new ATOM 283 N GLU A 18 -6.279 -6.842 -0.109 1.00 0.00 N ATOM 284 CA GLU A 18 -7.129 -7.404 -1.145 1.00 0.00 C ATOM 285 C GLU A 18 -7.241 -6.437 -2.323 1.00 0.00 C ATOM 286 O GLU A 18 -7.780 -6.790 -3.371 1.00 0.00 O ATOM 287 CB GLU A 18 -8.511 -7.755 -0.590 1.00 0.00 C ATOM 288 CG GLU A 18 -9.551 -6.715 -1.011 1.00 0.00 C ATOM 289 CD GLU A 18 -10.935 -7.070 -0.463 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.218 -8.284 -0.381 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.678 -6.119 -0.137 1.00 0.00 O ATOM 0 H GLU A 18 -5.281 -7.011 -0.237 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.672 -8.327 -1.501 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.811 -8.740 -0.948 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.467 -7.811 0.498 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.254 -5.731 -0.648 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.591 -6.655 -2.099 1.00 0.00 H new