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+ -169:sc= -0.0164 (180deg=-0.154) USER MOD Single : A 16 GLN : amide:sc= -0.141 X(o=-0.14,f=-0.31) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.0211 X(o=-0.021,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ASP A 12 3.659 2.062 -1.510 1.00 0.00 N ATOM 138 CA ASP A 12 2.999 1.870 -0.203 1.00 0.00 C ATOM 139 C ASP A 12 1.777 2.785 -0.045 1.00 0.00 C ATOM 140 O ASP A 12 0.793 2.423 0.591 1.00 0.00 O ATOM 141 CB ASP A 12 4.009 2.102 0.913 1.00 0.00 C ATOM 142 CG ASP A 12 3.451 1.970 2.309 1.00 0.00 C ATOM 143 OD1 ASP A 12 2.848 2.925 2.831 1.00 0.00 O ATOM 144 OD2 ASP A 12 3.694 0.945 2.947 1.00 0.00 O ATOM 0 HA ASP A 12 2.633 0.845 -0.145 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.828 1.393 0.796 1.00 0.00 H new ATOM 0 HB3 ASP A 12 4.433 3.100 0.799 1.00 0.00 H new ATOM 149 N LYS A 13 1.836 3.962 -0.639 1.00 0.00 N ATOM 150 CA LYS A 13 0.686 4.855 -0.651 1.00 0.00 C ATOM 151 C LYS A 13 -0.463 4.211 -1.418 1.00 0.00 C ATOM 152 O LYS A 13 -1.619 4.287 -1.019 1.00 0.00 O ATOM 153 CB LYS A 13 1.042 6.199 -1.283 1.00 0.00 C ATOM 154 CG LYS A 13 -0.131 7.161 -1.407 1.00 0.00 C ATOM 155 CD LYS A 13 -0.736 7.478 -0.051 1.00 0.00 C ATOM 156 CE LYS A 13 -1.871 8.471 -0.165 1.00 0.00 C ATOM 157 NZ LYS A 13 -1.416 9.799 -0.628 1.00 0.00 N ATOM 0 H LYS A 13 2.661 4.323 -1.118 1.00 0.00 H new ATOM 0 HA LYS A 13 0.381 5.032 0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.824 6.672 -0.688 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.459 6.022 -2.275 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.202 8.083 -1.883 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.893 6.726 -2.054 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.101 6.559 0.409 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.035 7.880 0.607 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.619 8.085 -0.857 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.358 8.575 0.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.185 10.489 -0.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.594 10.100 -0.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.148 9.744 -1.631 1.00 0.00 H new ATOM 171 N LEU A 14 -0.122 3.535 -2.492 1.00 0.00 N ATOM 172 CA LEU A 14 -1.098 2.860 -3.319 1.00 0.00 C ATOM 173 C LEU A 14 -1.646 1.653 -2.590 1.00 0.00 C ATOM 174 O LEU A 14 -2.743 1.211 -2.859 1.00 0.00 O ATOM 175 CB LEU A 14 -0.511 2.430 -4.681 1.00 0.00 C ATOM 176 CG LEU A 14 -0.264 3.518 -5.745 1.00 0.00 C ATOM 177 CD1 LEU A 14 0.752 4.565 -5.293 1.00 0.00 C ATOM 178 CD2 LEU A 14 0.179 2.876 -7.046 1.00 0.00 C ATOM 0 H LEU A 14 0.840 3.437 -2.817 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.902 3.568 -3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.438 1.929 -4.491 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.182 1.688 -5.113 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.207 4.043 -5.897 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.886 5.306 -6.081 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.390 5.057 -4.390 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.706 4.080 -5.084 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.352 3.650 -7.793 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.101 2.319 -6.881 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.597 2.197 -7.400 1.00 0.00 H new ATOM 190 N TRP A 15 -0.857 1.117 -1.671 1.00 0.00 N ATOM 191 CA TRP A 15 -1.255 -0.021 -0.843 1.00 0.00 C ATOM 192 C TRP A 15 -2.445 0.419 -0.012 1.00 0.00 C ATOM 193 O TRP A 15 -3.496 -0.247 0.048 1.00 0.00 O ATOM 194 CB TRP A 15 -0.106 -0.379 0.096 1.00 0.00 C ATOM 195 CG TRP A 15 -0.151 -1.706 0.762 1.00 0.00 C ATOM 196 CD1 TRP A 15 0.677 -2.722 0.505 1.00 0.00 C ATOM 197 CD2 TRP A 15 -1.038 -2.162 1.784 1.00 0.00 C ATOM 198 NE1 TRP A 15 0.397 -3.783 1.313 1.00 0.00 N ATOM 199 CE2 TRP A 15 -0.663 -3.471 2.102 1.00 0.00 C ATOM 200 CE3 TRP A 15 -2.097 -1.597 2.456 1.00 0.00 C ATOM 201 CZ2 TRP A 15 -1.320 -4.217 3.073 1.00 0.00 C ATOM 202 CZ3 TRP A 15 -2.747 -2.322 3.399 1.00 0.00 C ATOM 203 CH2 TRP A 15 -2.366 -3.616 3.708 1.00 0.00 C ATOM 0 H TRP A 15 0.084 1.458 -1.474 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.504 -0.884 -1.461 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.823 -0.319 -0.471 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.056 0.385 0.872 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.459 -2.705 -0.239 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.902 -4.669 1.323 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.407 -0.586 2.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.016 -5.225 3.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -3.582 -1.879 3.922 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.908 -4.160 4.467 1.00 0.00 H new ATOM 214 N GLN A 16 -2.282 1.589 0.567 1.00 0.00 N ATOM 215 CA GLN A 16 -3.265 2.225 1.425 1.00 0.00 C ATOM 216 C GLN A 16 -4.510 2.629 0.662 1.00 0.00 C ATOM 217 O GLN A 16 -5.519 2.991 1.250 1.00 0.00 O ATOM 218 CB GLN A 16 -2.637 3.441 2.093 1.00 0.00 C ATOM 219 CG GLN A 16 -1.567 3.068 3.086 1.00 0.00 C ATOM 220 CD GLN A 16 -2.159 2.372 4.286 1.00 0.00 C ATOM 221 OE1 GLN A 16 -2.304 1.161 4.301 1.00 0.00 O ATOM 222 NE2 GLN A 16 -2.480 3.125 5.303 1.00 0.00 N ATOM 0 H GLN A 16 -1.434 2.144 0.451 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.574 1.503 2.181 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.208 4.090 1.329 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.413 4.014 2.599 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.835 2.417 2.609 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -1.036 3.964 3.407 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.344 4.135 5.253 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.867 2.704 6.148 1.00 0.00 H new ATOM 231 N ILE A 17 -4.430 2.556 -0.637 1.00 0.00 N ATOM 232 CA ILE A 17 -5.514 2.912 -1.505 1.00 0.00 C ATOM 233 C ILE A 17 -5.958 1.643 -2.296 1.00 0.00 C ATOM 234 O ILE A 17 -6.660 1.706 -3.302 1.00 0.00 O ATOM 235 CB ILE A 17 -5.073 4.122 -2.447 1.00 0.00 C ATOM 236 CG1 ILE A 17 -4.611 5.337 -1.600 1.00 0.00 C ATOM 237 CG2 ILE A 17 -6.175 4.570 -3.399 1.00 0.00 C ATOM 238 CD1 ILE A 17 -5.667 5.903 -0.659 1.00 0.00 C ATOM 0 H ILE A 17 -3.594 2.242 -1.130 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.376 3.262 -0.938 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.246 3.746 -3.050 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.742 5.042 -1.012 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.285 6.129 -2.275 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.813 5.395 -4.012 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.460 3.738 -4.043 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.041 4.898 -2.824 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.250 6.748 -0.111 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.529 6.235 -1.237 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.978 5.131 0.045 1.00 0.00 H new ATOM 250 N TYR A 18 -5.601 0.480 -1.775 1.00 0.00 N ATOM 251 CA TYR A 18 -5.906 -0.771 -2.457 1.00 0.00 C ATOM 252 C TYR A 18 -6.268 -1.918 -1.487 1.00 0.00 C ATOM 253 O TYR A 18 -7.260 -2.622 -1.697 1.00 0.00 O ATOM 254 CB TYR A 18 -4.745 -1.095 -3.430 1.00 0.00 C ATOM 255 CG TYR A 18 -4.103 -2.454 -3.369 1.00 0.00 C ATOM 256 CD1 TYR A 18 -3.133 -2.710 -2.437 1.00 0.00 C ATOM 257 CD2 TYR A 18 -4.405 -3.436 -4.290 1.00 0.00 C ATOM 258 CE1 TYR A 18 -2.466 -3.911 -2.405 1.00 0.00 C ATOM 259 CE2 TYR A 18 -3.761 -4.650 -4.263 1.00 0.00 C ATOM 260 CZ TYR A 18 -2.790 -4.883 -3.322 1.00 0.00 C ATOM 261 OH TYR A 18 -2.126 -6.081 -3.316 1.00 0.00 O ATOM 0 H TYR A 18 -5.104 0.374 -0.890 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.817 -0.654 -3.045 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.116 -0.951 -4.445 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.963 -0.353 -3.268 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.886 -1.950 -1.710 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.157 -3.248 -5.042 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.697 -4.089 -1.668 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.018 -5.417 -4.979 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.479 -6.654 -4.028 1.00 0.00 H new ATOM 271 N LEU A 19 -5.497 -2.086 -0.429 1.00 0.00 N ATOM 272 CA LEU A 19 -5.767 -3.138 0.560 1.00 0.00 C ATOM 273 C LEU A 19 -6.325 -2.585 1.840 1.00 0.00 C ATOM 274 O LEU A 19 -6.795 -3.331 2.692 1.00 0.00 O ATOM 275 CB LEU A 19 -4.522 -3.950 0.866 1.00 0.00 C ATOM 276 CG LEU A 19 -4.309 -5.223 0.068 1.00 0.00 C ATOM 277 CD1 LEU A 19 -2.975 -5.834 0.445 1.00 0.00 C ATOM 278 CD2 LEU A 19 -5.422 -6.207 0.367 1.00 0.00 C ATOM 0 H LEU A 19 -4.678 -1.514 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.516 -3.789 0.109 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.654 -3.308 0.715 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.543 -4.214 1.923 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.315 -4.989 -0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.819 -6.749 -0.127 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.175 -5.127 0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.969 -6.066 1.510 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.265 -7.120 -0.208 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.422 -6.444 1.431 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.381 -5.766 0.094 1.00 0.00 H new ATOM 290 N ASN A 20 -6.246 -1.311 1.981 1.00 0.00 N ATOM 291 CA ASN A 20 -6.756 -0.634 3.141 1.00 0.00 C ATOM 292 C ASN A 20 -8.006 0.108 2.772 1.00 0.00 C ATOM 293 O ASN A 20 -9.102 -0.289 3.218 1.00 0.00 O ATOM 294 CB ASN A 20 -5.699 0.298 3.744 1.00 0.00 C ATOM 295 CG ASN A 20 -6.255 1.257 4.793 1.00 0.00 C ATOM 296 OD1 ASN A 20 -6.323 0.935 5.976 1.00 0.00 O ATOM 297 ND2 ASN A 20 -6.617 2.443 4.377 1.00 0.00 N ATOM 298 OXT ASN A 20 -7.929 1.035 1.982 1.00 0.00 O ATOM 0 H ASN A 20 -5.821 -0.692 1.291 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.001 -1.368 3.908 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -4.911 -0.305 4.196 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -5.238 0.876 2.943 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -6.968 3.132 5.042 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -6.548 2.679 3.387 1.00 0.00 H new