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+ -170:sc= -0.0106 (180deg=-0.138) USER MOD Single : A 16 GLN : amide:sc= -0.235 X(o=-0.23,f=-0.025) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.555 K(o=0.56,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ASP A 12 2.968 3.030 0.287 1.00 0.00 N ATOM 138 CA ASP A 12 1.886 2.781 1.219 1.00 0.00 C ATOM 139 C ASP A 12 0.663 3.584 0.833 1.00 0.00 C ATOM 140 O ASP A 12 -0.473 3.194 1.107 1.00 0.00 O ATOM 141 CB ASP A 12 2.296 3.062 2.657 1.00 0.00 C ATOM 142 CG ASP A 12 1.200 2.702 3.630 1.00 0.00 C ATOM 143 OD1 ASP A 12 0.813 1.527 3.682 1.00 0.00 O ATOM 144 OD2 ASP A 12 0.694 3.591 4.362 1.00 0.00 O ATOM 0 HA ASP A 12 1.638 1.721 1.163 1.00 0.00 H new ATOM 0 HB2 ASP A 12 3.196 2.495 2.896 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.546 4.117 2.765 1.00 0.00 H new ATOM 149 N LYS A 13 0.894 4.690 0.143 1.00 0.00 N ATOM 150 CA LYS A 13 -0.191 5.514 -0.377 1.00 0.00 C ATOM 151 C LYS A 13 -1.048 4.677 -1.334 1.00 0.00 C ATOM 152 O LYS A 13 -2.268 4.637 -1.229 1.00 0.00 O ATOM 153 CB LYS A 13 0.366 6.744 -1.107 1.00 0.00 C ATOM 154 CG LYS A 13 -0.701 7.631 -1.747 1.00 0.00 C ATOM 155 CD LYS A 13 -1.604 8.280 -0.712 1.00 0.00 C ATOM 156 CE LYS A 13 -2.759 9.023 -1.372 1.00 0.00 C ATOM 157 NZ LYS A 13 -2.305 10.031 -2.363 1.00 0.00 N ATOM 0 H LYS A 13 1.827 5.041 -0.072 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.804 5.861 0.455 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.943 7.341 -0.401 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.057 6.411 -1.881 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.218 8.406 -2.342 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.305 7.034 -2.431 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.997 7.517 -0.040 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.023 8.973 -0.103 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.412 8.304 -1.866 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.353 9.518 -0.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.112 10.619 -2.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.574 10.634 -1.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.911 9.547 -3.195 1.00 0.00 H new ATOM 171 N LEU A 14 -0.386 3.962 -2.219 1.00 0.00 N ATOM 172 CA LEU A 14 -1.059 3.088 -3.160 1.00 0.00 C ATOM 173 C LEU A 14 -1.263 1.709 -2.578 1.00 0.00 C ATOM 174 O LEU A 14 -1.506 0.752 -3.302 1.00 0.00 O ATOM 175 CB LEU A 14 -0.323 2.996 -4.499 1.00 0.00 C ATOM 176 CG LEU A 14 -0.547 4.141 -5.490 1.00 0.00 C ATOM 177 CD1 LEU A 14 0.021 5.469 -5.005 1.00 0.00 C ATOM 178 CD2 LEU A 14 -0.001 3.777 -6.846 1.00 0.00 C ATOM 0 H LEU A 14 0.630 3.969 -2.307 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.035 3.534 -3.352 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.746 2.927 -4.295 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.616 2.065 -4.984 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.624 4.285 -5.570 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.170 6.240 -5.751 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.456 5.747 -4.065 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.096 5.371 -4.851 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.168 4.602 -7.539 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.068 3.581 -6.767 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.507 2.885 -7.215 1.00 0.00 H new ATOM 190 N TRP A 15 -1.166 1.613 -1.279 1.00 0.00 N ATOM 191 CA TRP A 15 -1.425 0.383 -0.592 1.00 0.00 C ATOM 192 C TRP A 15 -2.726 0.570 0.149 1.00 0.00 C ATOM 193 O TRP A 15 -3.705 -0.159 -0.064 1.00 0.00 O ATOM 194 CB TRP A 15 -0.317 0.089 0.426 1.00 0.00 C ATOM 195 CG TRP A 15 -0.210 -1.330 0.864 1.00 0.00 C ATOM 196 CD1 TRP A 15 0.829 -2.144 0.624 1.00 0.00 C ATOM 197 CD2 TRP A 15 -1.164 -2.107 1.592 1.00 0.00 C ATOM 198 NE1 TRP A 15 0.596 -3.376 1.159 1.00 0.00 N ATOM 199 CE2 TRP A 15 -0.623 -3.382 1.751 1.00 0.00 C ATOM 200 CE3 TRP A 15 -2.410 -1.851 2.116 1.00 0.00 C ATOM 201 CZ2 TRP A 15 -1.298 -4.396 2.420 1.00 0.00 C ATOM 202 CZ3 TRP A 15 -3.074 -2.832 2.761 1.00 0.00 C ATOM 203 CH2 TRP A 15 -2.532 -4.093 2.914 1.00 0.00 C ATOM 0 H TRP A 15 -0.905 2.388 -0.670 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.468 -0.445 -1.299 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.638 0.391 -0.005 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.481 0.711 1.306 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.722 -1.864 0.085 1.00 0.00 H new ATOM 0 HE1 TRP A 15 1.238 -4.168 1.120 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.853 -0.872 2.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.865 -5.378 2.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.053 -2.626 3.168 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -3.096 -4.853 3.434 1.00 0.00 H new ATOM 214 N GLN A 16 -2.747 1.594 0.997 1.00 0.00 N ATOM 215 CA GLN A 16 -3.880 1.901 1.864 1.00 0.00 C ATOM 216 C GLN A 16 -5.112 2.309 1.067 1.00 0.00 C ATOM 217 O GLN A 16 -6.214 2.358 1.598 1.00 0.00 O ATOM 218 CB GLN A 16 -3.527 3.018 2.851 1.00 0.00 C ATOM 219 CG GLN A 16 -2.371 2.714 3.802 1.00 0.00 C ATOM 220 CD GLN A 16 -2.608 1.515 4.695 1.00 0.00 C ATOM 221 OE1 GLN A 16 -3.194 1.630 5.778 1.00 0.00 O ATOM 222 NE2 GLN A 16 -2.075 0.389 4.317 1.00 0.00 N ATOM 0 H GLN A 16 -1.967 2.243 1.103 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.110 0.988 2.413 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.282 3.916 2.284 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.412 3.248 3.444 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -1.467 2.545 3.217 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.188 3.589 4.426 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.598 0.327 3.417 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.134 -0.431 4.920 1.00 0.00 H new ATOM 231 N ILE A 17 -4.911 2.619 -0.198 1.00 0.00 N ATOM 232 CA ILE A 17 -5.998 3.008 -1.082 1.00 0.00 C ATOM 233 C ILE A 17 -6.182 1.902 -2.146 1.00 0.00 C ATOM 234 O ILE A 17 -6.704 2.121 -3.234 1.00 0.00 O ATOM 235 CB ILE A 17 -5.696 4.424 -1.750 1.00 0.00 C ATOM 236 CG1 ILE A 17 -5.327 5.477 -0.676 1.00 0.00 C ATOM 237 CG2 ILE A 17 -6.888 4.950 -2.567 1.00 0.00 C ATOM 238 CD1 ILE A 17 -6.429 5.775 0.330 1.00 0.00 C ATOM 0 H ILE A 17 -3.994 2.609 -0.644 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.924 3.116 -0.517 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.854 4.269 -2.424 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -4.445 5.131 -0.136 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -5.051 6.405 -1.177 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -6.633 5.917 -3.002 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.123 4.244 -3.364 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.754 5.062 -1.915 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -6.079 6.523 1.042 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.307 6.155 -0.193 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -6.692 4.861 0.863 1.00 0.00 H new ATOM 250 N TYR A 18 -5.783 0.706 -1.809 1.00 0.00 N ATOM 251 CA TYR A 18 -5.820 -0.384 -2.761 1.00 0.00 C ATOM 252 C TYR A 18 -6.102 -1.761 -2.107 1.00 0.00 C ATOM 253 O TYR A 18 -6.972 -2.491 -2.556 1.00 0.00 O ATOM 254 CB TYR A 18 -4.522 -0.309 -3.594 1.00 0.00 C ATOM 255 CG TYR A 18 -3.791 -1.570 -3.899 1.00 0.00 C ATOM 256 CD1 TYR A 18 -2.900 -2.054 -2.984 1.00 0.00 C ATOM 257 CD2 TYR A 18 -3.934 -2.229 -5.104 1.00 0.00 C ATOM 258 CE1 TYR A 18 -2.147 -3.174 -3.237 1.00 0.00 C ATOM 259 CE2 TYR A 18 -3.204 -3.363 -5.375 1.00 0.00 C ATOM 260 CZ TYR A 18 -2.307 -3.834 -4.440 1.00 0.00 C ATOM 261 OH TYR A 18 -1.553 -4.952 -4.721 1.00 0.00 O ATOM 0 H TYR A 18 -5.428 0.456 -0.886 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.671 -0.276 -3.433 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.766 0.169 -4.543 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.832 0.354 -3.071 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.785 -1.544 -2.039 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.626 -1.850 -5.841 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.439 -3.534 -2.505 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.333 -3.881 -6.314 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.792 -5.293 -5.608 1.00 0.00 H new ATOM 271 N LEU A 19 -5.381 -2.100 -1.059 1.00 0.00 N ATOM 272 CA LEU A 19 -5.602 -3.370 -0.343 1.00 0.00 C ATOM 273 C LEU A 19 -6.258 -3.127 0.976 1.00 0.00 C ATOM 274 O LEU A 19 -6.426 -4.026 1.799 1.00 0.00 O ATOM 275 CB LEU A 19 -4.309 -4.108 -0.123 1.00 0.00 C ATOM 276 CG LEU A 19 -3.835 -5.026 -1.215 1.00 0.00 C ATOM 277 CD1 LEU A 19 -2.513 -5.624 -0.806 1.00 0.00 C ATOM 278 CD2 LEU A 19 -4.850 -6.115 -1.455 1.00 0.00 C ATOM 0 H LEU A 19 -4.633 -1.524 -0.673 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.255 -3.981 -0.966 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.528 -3.370 0.057 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.409 -4.696 0.790 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.712 -4.465 -2.141 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.158 -6.293 -1.590 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.785 -4.827 -0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.638 -6.185 0.120 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.496 -6.774 -2.248 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.989 -6.691 -0.540 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.799 -5.669 -1.751 1.00 0.00 H new ATOM 290 N ASN A 20 -6.579 -1.927 1.178 1.00 0.00 N ATOM 291 CA ASN A 20 -7.257 -1.484 2.342 1.00 0.00 C ATOM 292 C ASN A 20 -8.469 -0.736 1.898 1.00 0.00 C ATOM 293 O ASN A 20 -9.590 -1.229 2.096 1.00 0.00 O ATOM 294 CB ASN A 20 -6.341 -0.626 3.217 1.00 0.00 C ATOM 295 CG ASN A 20 -7.074 0.095 4.330 1.00 0.00 C ATOM 296 OD1 ASN A 20 -7.272 -0.452 5.415 1.00 0.00 O ATOM 297 ND2 ASN A 20 -7.443 1.332 4.086 1.00 0.00 N ATOM 298 OXT ASN A 20 -8.309 0.283 1.217 1.00 0.00 O ATOM 0 H ASN A 20 -6.375 -1.178 0.516 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.556 -2.331 2.960 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -5.568 -1.260 3.652 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -5.835 0.108 2.590 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -7.913 1.876 4.810 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.260 1.748 3.173 1.00 0.00 H new