USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 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 13 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0612) USER MOD Single : A 16 GLN : amide:sc= 1.12 K(o=1.1,f=-0.24) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.315 X(o=0.31,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ASP A 12 2.496 3.412 0.172 1.00 0.00 N ATOM 138 CA ASP A 12 1.410 3.329 1.132 1.00 0.00 C ATOM 139 C ASP A 12 0.114 3.938 0.592 1.00 0.00 C ATOM 140 O ASP A 12 -0.949 3.428 0.866 1.00 0.00 O ATOM 141 CB ASP A 12 1.822 3.970 2.447 1.00 0.00 C ATOM 142 CG ASP A 12 0.671 4.224 3.383 1.00 0.00 C ATOM 143 OD1 ASP A 12 0.252 3.305 4.085 1.00 0.00 O ATOM 144 OD2 ASP A 12 0.205 5.387 3.460 1.00 0.00 O ATOM 0 HA ASP A 12 1.203 2.274 1.311 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.547 3.325 2.944 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.325 4.914 2.239 1.00 0.00 H new ATOM 149 N LYS A 13 0.211 5.002 -0.218 1.00 0.00 N ATOM 150 CA LYS A 13 -0.986 5.572 -0.868 1.00 0.00 C ATOM 151 C LYS A 13 -1.692 4.499 -1.688 1.00 0.00 C ATOM 152 O LYS A 13 -2.895 4.286 -1.563 1.00 0.00 O ATOM 153 CB LYS A 13 -0.632 6.745 -1.801 1.00 0.00 C ATOM 154 CG LYS A 13 -1.815 7.214 -2.666 1.00 0.00 C ATOM 155 CD LYS A 13 -2.944 7.809 -1.835 1.00 0.00 C ATOM 156 CE LYS A 13 -4.158 8.146 -2.694 1.00 0.00 C ATOM 157 NZ LYS A 13 -3.851 9.149 -3.735 1.00 0.00 N ATOM 0 H LYS A 13 1.085 5.480 -0.438 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.636 5.942 -0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.275 7.582 -1.201 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.189 6.447 -2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.465 7.957 -3.383 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.197 6.371 -3.242 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.234 7.104 -1.056 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.591 8.710 -1.334 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.528 7.237 -3.167 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.958 8.522 -2.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.730 9.432 -4.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.412 9.983 -3.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.195 8.739 -4.430 1.00 0.00 H new ATOM 171 N LEU A 14 -0.912 3.797 -2.476 1.00 0.00 N ATOM 172 CA LEU A 14 -1.414 2.760 -3.344 1.00 0.00 C ATOM 173 C LEU A 14 -1.903 1.596 -2.501 1.00 0.00 C ATOM 174 O LEU A 14 -2.860 0.927 -2.857 1.00 0.00 O ATOM 175 CB LEU A 14 -0.335 2.263 -4.339 1.00 0.00 C ATOM 176 CG LEU A 14 0.178 3.221 -5.438 1.00 0.00 C ATOM 177 CD1 LEU A 14 0.900 4.441 -4.871 1.00 0.00 C ATOM 178 CD2 LEU A 14 1.098 2.474 -6.381 1.00 0.00 C ATOM 0 H LEU A 14 0.098 3.931 -2.533 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.234 3.178 -3.928 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.528 1.943 -3.754 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.730 1.377 -4.835 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.697 3.588 -5.975 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.237 5.077 -5.689 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.219 5.003 -4.232 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.760 4.115 -4.286 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.457 3.154 -7.154 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.947 2.078 -5.824 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.553 1.652 -6.845 1.00 0.00 H new ATOM 190 N TRP A 15 -1.238 1.387 -1.378 1.00 0.00 N ATOM 191 CA TRP A 15 -1.564 0.333 -0.428 1.00 0.00 C ATOM 192 C TRP A 15 -2.962 0.590 0.137 1.00 0.00 C ATOM 193 O TRP A 15 -3.844 -0.288 0.107 1.00 0.00 O ATOM 194 CB TRP A 15 -0.537 0.353 0.724 1.00 0.00 C ATOM 195 CG TRP A 15 -0.512 -0.816 1.666 1.00 0.00 C ATOM 196 CD1 TRP A 15 0.478 -1.719 1.759 1.00 0.00 C ATOM 197 CD2 TRP A 15 -1.474 -1.185 2.658 1.00 0.00 C ATOM 198 NE1 TRP A 15 0.196 -2.642 2.738 1.00 0.00 N ATOM 199 CE2 TRP A 15 -0.999 -2.333 3.300 1.00 0.00 C ATOM 200 CE3 TRP A 15 -2.680 -0.665 3.055 1.00 0.00 C ATOM 201 CZ2 TRP A 15 -1.701 -2.957 4.323 1.00 0.00 C ATOM 202 CZ3 TRP A 15 -3.369 -1.270 4.048 1.00 0.00 C ATOM 203 CH2 TRP A 15 -2.890 -2.403 4.682 1.00 0.00 C ATOM 0 H TRP A 15 -0.440 1.955 -1.094 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.538 -0.637 -0.925 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.456 0.449 0.285 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.713 1.253 1.313 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.370 -1.720 1.150 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.789 -3.430 2.999 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.075 0.220 2.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.320 -3.842 4.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.319 -0.858 4.355 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.469 -2.854 5.474 1.00 0.00 H new ATOM 214 N GLN A 16 -3.175 1.818 0.598 1.00 0.00 N ATOM 215 CA GLN A 16 -4.422 2.235 1.238 1.00 0.00 C ATOM 216 C GLN A 16 -5.578 2.297 0.235 1.00 0.00 C ATOM 217 O GLN A 16 -6.712 2.630 0.587 1.00 0.00 O ATOM 218 CB GLN A 16 -4.254 3.588 1.931 1.00 0.00 C ATOM 219 CG GLN A 16 -3.129 3.631 2.964 1.00 0.00 C ATOM 220 CD GLN A 16 -3.313 2.711 4.153 1.00 0.00 C ATOM 221 OE1 GLN A 16 -4.430 2.401 4.581 1.00 0.00 O ATOM 222 NE2 GLN A 16 -2.223 2.302 4.727 1.00 0.00 N ATOM 0 H GLN A 16 -2.480 2.562 0.538 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.666 1.483 1.989 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -4.066 4.350 1.174 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.191 3.851 2.421 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -2.192 3.376 2.469 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.029 4.654 3.328 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.315 2.575 4.350 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.274 1.708 5.555 1.00 0.00 H new ATOM 231 N ILE A 17 -5.267 2.016 -1.007 1.00 0.00 N ATOM 232 CA ILE A 17 -6.243 1.933 -2.061 1.00 0.00 C ATOM 233 C ILE A 17 -6.377 0.458 -2.553 1.00 0.00 C ATOM 234 O ILE A 17 -7.440 0.037 -3.001 1.00 0.00 O ATOM 235 CB ILE A 17 -5.858 2.890 -3.259 1.00 0.00 C ATOM 236 CG1 ILE A 17 -5.845 4.369 -2.811 1.00 0.00 C ATOM 237 CG2 ILE A 17 -6.792 2.713 -4.458 1.00 0.00 C ATOM 238 CD1 ILE A 17 -7.182 4.903 -2.339 1.00 0.00 C ATOM 0 H ILE A 17 -4.312 1.836 -1.317 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.207 2.258 -1.669 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.853 2.609 -3.573 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.119 4.483 -2.006 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.498 4.983 -3.642 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.490 3.390 -5.257 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.737 1.684 -4.814 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.815 2.939 -4.158 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.074 5.947 -2.046 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.910 4.827 -3.147 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.526 4.320 -1.485 1.00 0.00 H new ATOM 250 N TYR A 18 -5.318 -0.331 -2.399 1.00 0.00 N ATOM 251 CA TYR A 18 -5.288 -1.689 -2.959 1.00 0.00 C ATOM 252 C TYR A 18 -5.684 -2.760 -1.936 1.00 0.00 C ATOM 253 O TYR A 18 -6.315 -3.762 -2.275 1.00 0.00 O ATOM 254 CB TYR A 18 -3.885 -1.970 -3.615 1.00 0.00 C ATOM 255 CG TYR A 18 -2.841 -2.805 -2.878 1.00 0.00 C ATOM 256 CD1 TYR A 18 -2.442 -2.511 -1.608 1.00 0.00 C ATOM 257 CD2 TYR A 18 -2.201 -3.852 -3.528 1.00 0.00 C ATOM 258 CE1 TYR A 18 -1.446 -3.218 -0.979 1.00 0.00 C ATOM 259 CE2 TYR A 18 -1.212 -4.580 -2.906 1.00 0.00 C ATOM 260 CZ TYR A 18 -0.838 -4.253 -1.625 1.00 0.00 C ATOM 261 OH TYR A 18 0.182 -4.935 -1.011 1.00 0.00 O ATOM 0 H TYR A 18 -4.473 -0.061 -1.896 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.046 -1.747 -3.740 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.069 -2.456 -4.573 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.431 -1.003 -3.831 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.922 -1.700 -1.082 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.484 -4.100 -4.540 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.146 -2.955 0.024 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.734 -5.401 -3.420 1.00 0.00 H new ATOM 0 HH TYR A 18 0.506 -5.644 -1.605 1.00 0.00 H new ATOM 271 N LEU A 19 -5.345 -2.534 -0.696 1.00 0.00 N ATOM 272 CA LEU A 19 -5.581 -3.520 0.343 1.00 0.00 C ATOM 273 C LEU A 19 -6.579 -2.950 1.337 1.00 0.00 C ATOM 274 O LEU A 19 -7.341 -3.671 1.979 1.00 0.00 O ATOM 275 CB LEU A 19 -4.227 -3.843 1.003 1.00 0.00 C ATOM 276 CG LEU A 19 -4.051 -5.184 1.733 1.00 0.00 C ATOM 277 CD1 LEU A 19 -2.583 -5.387 2.036 1.00 0.00 C ATOM 278 CD2 LEU A 19 -4.837 -5.233 3.025 1.00 0.00 C ATOM 0 H LEU A 19 -4.902 -1.674 -0.372 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.001 -4.443 -0.058 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.463 -3.788 0.228 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.013 -3.049 1.718 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.428 -5.975 1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.446 -6.336 2.554 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.017 -5.398 1.104 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.226 -4.574 2.668 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.684 -6.198 3.508 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.497 -4.437 3.688 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.897 -5.099 2.811 1.00 0.00 H new ATOM 290 N ASN A 20 -6.582 -1.665 1.440 1.00 0.00 N ATOM 291 CA ASN A 20 -7.491 -0.984 2.304 1.00 0.00 C ATOM 292 C ASN A 20 -8.706 -0.573 1.502 1.00 0.00 C ATOM 293 O ASN A 20 -8.667 0.455 0.822 1.00 0.00 O ATOM 294 CB ASN A 20 -6.790 0.202 2.954 1.00 0.00 C ATOM 295 CG ASN A 20 -7.686 1.082 3.787 1.00 0.00 C ATOM 296 OD1 ASN A 20 -7.895 0.831 4.976 1.00 0.00 O ATOM 297 ND2 ASN A 20 -8.176 2.124 3.198 1.00 0.00 N ATOM 298 OXT ASN A 20 -9.690 -1.327 1.497 1.00 0.00 O ATOM 0 H ASN A 20 -5.951 -1.051 0.925 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.826 -1.636 3.111 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -5.982 -0.171 3.584 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -6.331 0.809 2.173 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.761 2.777 3.720 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.977 2.293 2.212 1.00 0.00 H new