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= -0.098 X(o=-0.098,f=-0.098) USER MOD Single : A 17 ASN : amide:sc= -7.94! C(o=-7.9!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 5.068 -0.892 0.445 1.00 0.00 N ATOM 138 CA GLU A 9 4.165 -1.090 1.566 1.00 0.00 C ATOM 139 C GLU A 9 2.711 -1.006 1.098 1.00 0.00 C ATOM 140 O GLU A 9 1.803 -1.452 1.797 1.00 0.00 O ATOM 141 CB GLU A 9 4.443 -0.077 2.678 1.00 0.00 C ATOM 142 CG GLU A 9 3.173 0.692 3.049 1.00 0.00 C ATOM 143 CD GLU A 9 3.400 1.562 4.286 1.00 0.00 C ATOM 144 OE1 GLU A 9 3.210 2.790 4.160 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.760 0.979 5.333 1.00 0.00 O ATOM 0 HA GLU A 9 4.337 -2.086 1.975 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.830 -0.593 3.557 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.214 0.622 2.354 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.865 1.318 2.211 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.361 -0.010 3.238 1.00 0.00 H new ATOM 153 N ASP A 10 2.536 -0.431 -0.083 1.00 0.00 N ATOM 154 CA ASP A 10 1.207 -0.282 -0.653 1.00 0.00 C ATOM 155 C ASP A 10 0.961 -1.406 -1.661 1.00 0.00 C ATOM 156 O ASP A 10 -0.165 -1.599 -2.118 1.00 0.00 O ATOM 157 CB ASP A 10 1.069 1.052 -1.389 1.00 0.00 C ATOM 158 CG ASP A 10 0.486 2.194 -0.554 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.251 3.011 -1.147 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.791 2.224 0.657 1.00 0.00 O ATOM 0 H ASP A 10 3.292 -0.063 -0.661 1.00 0.00 H new ATOM 0 HA ASP A 10 0.484 -0.320 0.162 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.052 1.353 -1.752 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.437 0.903 -2.265 1.00 0.00 H new ATOM 166 N LYS A 11 2.031 -2.118 -1.978 1.00 0.00 N ATOM 167 CA LYS A 11 1.946 -3.218 -2.923 1.00 0.00 C ATOM 168 C LYS A 11 1.958 -4.544 -2.160 1.00 0.00 C ATOM 169 O LYS A 11 1.462 -5.555 -2.656 1.00 0.00 O ATOM 170 CB LYS A 11 3.048 -3.105 -3.978 1.00 0.00 C ATOM 171 CG LYS A 11 3.507 -1.654 -4.140 1.00 0.00 C ATOM 172 CD LYS A 11 2.713 -0.948 -5.240 1.00 0.00 C ATOM 173 CE LYS A 11 2.829 0.572 -5.110 1.00 0.00 C ATOM 174 NZ LYS A 11 1.986 1.245 -6.123 1.00 0.00 N ATOM 0 H LYS A 11 2.963 -1.955 -1.597 1.00 0.00 H new ATOM 0 HA LYS A 11 1.006 -3.175 -3.472 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.895 -3.728 -3.692 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.682 -3.483 -4.933 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.382 -1.122 -3.197 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.570 -1.630 -4.381 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.080 -1.262 -6.217 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.665 -1.243 -5.183 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.524 0.882 -4.111 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.869 0.875 -5.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.077 2.276 -6.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.296 0.963 -7.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.992 0.970 -5.986 1.00 0.00 H new ATOM 188 N ILE A 12 2.531 -4.497 -0.967 1.00 0.00 N ATOM 189 CA ILE A 12 2.614 -5.682 -0.130 1.00 0.00 C ATOM 190 C ILE A 12 1.417 -5.714 0.823 1.00 0.00 C ATOM 191 O ILE A 12 1.099 -6.758 1.391 1.00 0.00 O ATOM 192 CB ILE A 12 3.967 -5.742 0.582 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.168 -4.520 1.480 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.108 -5.907 -0.424 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.366 -4.655 2.776 1.00 0.00 C ATOM 0 H ILE A 12 2.942 -3.657 -0.560 1.00 0.00 H new ATOM 0 HA ILE A 12 2.560 -6.583 -0.741 1.00 0.00 H new ATOM 0 HB ILE A 12 3.976 -6.621 1.227 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.227 -4.406 1.713 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.860 -3.619 0.949 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.059 -5.947 0.108 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.967 -6.830 -0.986 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.112 -5.061 -1.112 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.526 -3.773 3.397 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.306 -4.745 2.540 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.694 -5.543 3.316 1.00 0.00 H new ATOM 207 N LEU A 13 0.786 -4.558 0.968 1.00 0.00 N ATOM 208 CA LEU A 13 -0.369 -4.441 1.841 1.00 0.00 C ATOM 209 C LEU A 13 -1.637 -4.767 1.049 1.00 0.00 C ATOM 210 O LEU A 13 -2.395 -5.661 1.424 1.00 0.00 O ATOM 211 CB LEU A 13 -0.398 -3.065 2.509 1.00 0.00 C ATOM 212 CG LEU A 13 0.599 -2.852 3.650 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.443 -1.458 4.261 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.475 -3.956 4.702 1.00 0.00 C ATOM 0 H LEU A 13 1.053 -3.694 0.496 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.306 -5.164 2.655 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.214 -2.309 1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.403 -2.891 2.894 1.00 0.00 H new ATOM 0 HG LEU A 13 1.606 -2.913 3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.163 -1.332 5.070 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.622 -0.703 3.495 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.567 -1.344 4.654 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.195 -3.780 5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.534 -3.953 5.115 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.675 -4.923 4.240 1.00 0.00 H new ATOM 226 N VAL A 14 -1.830 -4.023 -0.030 1.00 0.00 N ATOM 227 CA VAL A 14 -2.993 -4.222 -0.877 1.00 0.00 C ATOM 228 C VAL A 14 -3.295 -5.719 -0.979 1.00 0.00 C ATOM 229 O VAL A 14 -4.439 -6.111 -1.208 1.00 0.00 O ATOM 230 CB VAL A 14 -2.766 -3.565 -2.240 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.535 -4.301 -3.339 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.145 -2.083 -2.204 1.00 0.00 C ATOM 0 H VAL A 14 -1.200 -3.281 -0.337 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.869 -3.742 -0.441 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.703 -3.634 -2.472 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.356 -3.813 -4.297 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.196 -5.336 -3.390 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.601 -4.279 -3.114 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.974 -1.640 -3.185 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.198 -1.983 -1.939 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.534 -1.569 -1.462 1.00 0.00 H new ATOM 242 N GLN A 15 -2.251 -6.514 -0.803 1.00 0.00 N ATOM 243 CA GLN A 15 -2.391 -7.959 -0.871 1.00 0.00 C ATOM 244 C GLN A 15 -3.257 -8.464 0.284 1.00 0.00 C ATOM 245 O GLN A 15 -4.231 -9.183 0.066 1.00 0.00 O ATOM 246 CB GLN A 15 -1.021 -8.642 -0.869 1.00 0.00 C ATOM 247 CG GLN A 15 0.055 -7.716 -1.440 1.00 0.00 C ATOM 248 CD GLN A 15 1.113 -8.513 -2.206 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.221 -8.446 -3.419 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.888 -9.268 -1.432 1.00 0.00 N ATOM 0 H GLN A 15 -1.304 -6.186 -0.613 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.887 -8.213 -1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.756 -8.930 0.148 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.067 -9.558 -1.458 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.405 -6.984 -2.103 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.528 -7.160 -0.631 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.745 -9.279 -0.422 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.626 -9.836 -1.848 1.00 0.00 H new ATOM 259 N ALA A 16 -2.870 -8.068 1.488 1.00 0.00 N ATOM 260 CA ALA A 16 -3.600 -8.471 2.679 1.00 0.00 C ATOM 261 C ALA A 16 -4.955 -7.762 2.706 1.00 0.00 C ATOM 262 O ALA A 16 -5.831 -8.119 3.492 1.00 0.00 O ATOM 263 CB ALA A 16 -2.759 -8.169 3.920 1.00 0.00 C ATOM 0 H ALA A 16 -2.061 -7.473 1.665 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.790 -9.544 2.668 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.306 -8.471 4.813 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.820 -8.720 3.866 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.550 -7.100 3.967 1.00 0.00 H new ATOM 269 N ASN A 17 -5.085 -6.769 1.838 1.00 0.00 N ATOM 270 CA ASN A 17 -6.319 -6.006 1.753 1.00 0.00 C ATOM 271 C ASN A 17 -7.255 -6.670 0.741 1.00 0.00 C ATOM 272 O ASN A 17 -8.473 -6.656 0.914 1.00 0.00 O ATOM 273 CB ASN A 17 -6.050 -4.576 1.281 1.00 0.00 C ATOM 274 CG ASN A 17 -5.187 -3.818 2.291 1.00 0.00 C ATOM 275 OD1 ASN A 17 -5.678 -3.151 3.187 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.880 -3.957 2.097 1.00 0.00 N ATOM 0 H ASN A 17 -4.356 -6.475 1.188 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.769 -5.980 2.745 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.549 -4.597 0.313 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.995 -4.052 1.140 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.220 -3.490 2.718 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.537 -4.531 1.327 1.00 0.00 H new ATOM 283 N GLU A 18 -6.651 -7.238 -0.293 1.00 0.00 N ATOM 284 CA GLU A 18 -7.416 -7.905 -1.333 1.00 0.00 C ATOM 285 C GLU A 18 -7.643 -6.960 -2.515 1.00 0.00 C ATOM 286 O GLU A 18 -8.027 -7.398 -3.598 1.00 0.00 O ATOM 287 CB GLU A 18 -8.745 -8.428 -0.785 1.00 0.00 C ATOM 288 CG GLU A 18 -9.902 -7.511 -1.187 1.00 0.00 C ATOM 289 CD GLU A 18 -11.216 -7.982 -0.561 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.440 -9.211 -0.566 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.968 -7.100 -0.091 1.00 0.00 O ATOM 0 H GLU A 18 -5.641 -7.250 -0.433 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.843 -8.763 -1.685 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.927 -9.435 -1.161 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.692 -8.498 0.301 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.689 -6.490 -0.870 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.997 -7.494 -2.273 1.00 0.00 H new