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+ -174:sc= -0.0051 (180deg=-0.0712) USER MOD Single : A 16 GLN : amide:sc= 1.12 K(o=1.1,f=-0.68) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.528 K(o=0.53,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ASP A 12 2.538 3.183 0.784 1.00 0.00 N ATOM 138 CA ASP A 12 1.259 3.287 1.463 1.00 0.00 C ATOM 139 C ASP A 12 0.154 3.778 0.533 1.00 0.00 C ATOM 140 O ASP A 12 -0.987 3.408 0.695 1.00 0.00 O ATOM 141 CB ASP A 12 1.372 4.173 2.700 1.00 0.00 C ATOM 142 CG ASP A 12 0.029 4.560 3.293 1.00 0.00 C ATOM 143 OD1 ASP A 12 -0.567 3.751 4.041 1.00 0.00 O ATOM 144 OD2 ASP A 12 -0.441 5.702 3.034 1.00 0.00 O ATOM 0 HA ASP A 12 0.980 2.284 1.785 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.958 3.653 3.457 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.920 5.079 2.440 1.00 0.00 H new ATOM 149 N LYS A 13 0.506 4.554 -0.483 1.00 0.00 N ATOM 150 CA LYS A 13 -0.495 5.049 -1.421 1.00 0.00 C ATOM 151 C LYS A 13 -1.149 3.878 -2.154 1.00 0.00 C ATOM 152 O LYS A 13 -2.361 3.829 -2.325 1.00 0.00 O ATOM 153 CB LYS A 13 0.108 6.019 -2.437 1.00 0.00 C ATOM 154 CG LYS A 13 -0.921 6.579 -3.410 1.00 0.00 C ATOM 155 CD LYS A 13 -1.900 7.505 -2.713 1.00 0.00 C ATOM 156 CE LYS A 13 -3.020 7.932 -3.638 1.00 0.00 C ATOM 157 NZ LYS A 13 -2.537 8.637 -4.849 1.00 0.00 N ATOM 0 H LYS A 13 1.462 4.851 -0.678 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.246 5.590 -0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.584 6.843 -1.906 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.890 5.508 -2.998 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.412 7.120 -4.208 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.465 5.758 -3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.319 7.002 -1.841 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.372 8.386 -2.349 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.589 7.053 -3.940 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.704 8.583 -3.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.350 8.993 -5.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.932 9.435 -4.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.989 7.978 -5.439 1.00 0.00 H new ATOM 171 N LEU A 14 -0.339 2.922 -2.547 1.00 0.00 N ATOM 172 CA LEU A 14 -0.837 1.744 -3.223 1.00 0.00 C ATOM 173 C LEU A 14 -1.530 0.830 -2.229 1.00 0.00 C ATOM 174 O LEU A 14 -2.497 0.150 -2.568 1.00 0.00 O ATOM 175 CB LEU A 14 0.285 0.993 -3.972 1.00 0.00 C ATOM 176 CG LEU A 14 0.791 1.601 -5.302 1.00 0.00 C ATOM 177 CD1 LEU A 14 1.403 2.981 -5.121 1.00 0.00 C ATOM 178 CD2 LEU A 14 1.786 0.666 -5.955 1.00 0.00 C ATOM 0 H LEU A 14 0.672 2.936 -2.410 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.560 2.067 -3.972 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.137 0.903 -3.298 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.067 -0.018 -4.177 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.077 1.723 -5.950 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.741 3.359 -6.086 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.656 3.659 -4.707 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.251 2.916 -4.440 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.136 1.103 -6.890 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.633 0.512 -5.287 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.306 -0.291 -6.159 1.00 0.00 H new ATOM 190 N TRP A 15 -1.046 0.857 -0.998 1.00 0.00 N ATOM 191 CA TRP A 15 -1.588 0.071 0.108 1.00 0.00 C ATOM 192 C TRP A 15 -3.039 0.505 0.364 1.00 0.00 C ATOM 193 O TRP A 15 -3.966 -0.324 0.458 1.00 0.00 O ATOM 194 CB TRP A 15 -0.742 0.363 1.362 1.00 0.00 C ATOM 195 CG TRP A 15 -0.911 -0.526 2.549 1.00 0.00 C ATOM 196 CD1 TRP A 15 -0.005 -1.419 2.990 1.00 0.00 C ATOM 197 CD2 TRP A 15 -2.010 -0.593 3.457 1.00 0.00 C ATOM 198 NE1 TRP A 15 -0.461 -2.044 4.118 1.00 0.00 N ATOM 199 CE2 TRP A 15 -1.696 -1.555 4.421 1.00 0.00 C ATOM 200 CE3 TRP A 15 -3.219 0.060 3.540 1.00 0.00 C ATOM 201 CZ2 TRP A 15 -2.559 -1.867 5.460 1.00 0.00 C ATOM 202 CZ3 TRP A 15 -4.069 -0.245 4.549 1.00 0.00 C ATOM 203 CH2 TRP A 15 -3.745 -1.198 5.504 1.00 0.00 C ATOM 0 H TRP A 15 -0.250 1.436 -0.730 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.562 -0.993 -0.128 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.308 0.333 1.070 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -0.956 1.384 1.678 1.00 0.00 H new ATOM 0 HD1 TRP A 15 0.947 -1.614 2.520 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.041 -2.758 4.645 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.487 0.808 2.808 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -2.302 -2.608 6.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.019 0.264 4.612 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -4.446 -1.413 6.297 1.00 0.00 H new ATOM 214 N GLN A 16 -3.226 1.812 0.437 1.00 0.00 N ATOM 215 CA GLN A 16 -4.512 2.426 0.741 1.00 0.00 C ATOM 216 C GLN A 16 -5.510 2.282 -0.410 1.00 0.00 C ATOM 217 O GLN A 16 -6.685 2.618 -0.272 1.00 0.00 O ATOM 218 CB GLN A 16 -4.327 3.898 1.088 1.00 0.00 C ATOM 219 CG GLN A 16 -3.446 4.149 2.301 1.00 0.00 C ATOM 220 CD GLN A 16 -4.037 3.659 3.601 1.00 0.00 C ATOM 221 OE1 GLN A 16 -5.258 3.624 3.780 1.00 0.00 O ATOM 222 NE2 GLN A 16 -3.186 3.306 4.518 1.00 0.00 N ATOM 0 H GLN A 16 -2.478 2.489 0.285 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.924 1.898 1.601 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.896 4.410 0.228 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.306 4.343 1.266 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -2.483 3.662 2.145 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.253 5.219 2.382 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.185 3.350 4.329 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.520 2.985 5.427 1.00 0.00 H new ATOM 231 N ILE A 17 -5.027 1.806 -1.533 1.00 0.00 N ATOM 232 CA ILE A 17 -5.847 1.561 -2.700 1.00 0.00 C ATOM 233 C ILE A 17 -5.843 0.033 -2.990 1.00 0.00 C ATOM 234 O ILE A 17 -6.033 -0.448 -4.118 1.00 0.00 O ATOM 235 CB ILE A 17 -5.341 2.439 -3.912 1.00 0.00 C ATOM 236 CG1 ILE A 17 -5.427 3.920 -3.507 1.00 0.00 C ATOM 237 CG2 ILE A 17 -6.179 2.220 -5.183 1.00 0.00 C ATOM 238 CD1 ILE A 17 -5.026 4.880 -4.591 1.00 0.00 C ATOM 0 H ILE A 17 -4.042 1.575 -1.666 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.881 1.860 -2.529 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.316 2.144 -4.139 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.449 4.142 -3.200 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.790 4.085 -2.638 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.791 2.846 -5.987 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.123 1.173 -5.480 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.217 2.486 -4.985 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.115 5.902 -4.223 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.993 4.688 -4.883 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.678 4.747 -5.454 1.00 0.00 H new ATOM 250 N TYR A 18 -5.682 -0.728 -1.933 1.00 0.00 N ATOM 251 CA TYR A 18 -5.613 -2.171 -2.043 1.00 0.00 C ATOM 252 C TYR A 18 -6.171 -2.883 -0.791 1.00 0.00 C ATOM 253 O TYR A 18 -6.983 -3.790 -0.903 1.00 0.00 O ATOM 254 CB TYR A 18 -4.148 -2.587 -2.394 1.00 0.00 C ATOM 255 CG TYR A 18 -3.518 -3.668 -1.548 1.00 0.00 C ATOM 256 CD1 TYR A 18 -2.852 -3.331 -0.393 1.00 0.00 C ATOM 257 CD2 TYR A 18 -3.575 -4.997 -1.910 1.00 0.00 C ATOM 258 CE1 TYR A 18 -2.255 -4.285 0.400 1.00 0.00 C ATOM 259 CE2 TYR A 18 -2.988 -5.967 -1.129 1.00 0.00 C ATOM 260 CZ TYR A 18 -2.328 -5.607 0.028 1.00 0.00 C ATOM 261 OH TYR A 18 -1.740 -6.581 0.814 1.00 0.00 O ATOM 0 H TYR A 18 -5.596 -0.372 -0.981 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.261 -2.501 -2.855 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.130 -2.917 -3.433 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.520 -1.699 -2.331 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.796 -2.293 -0.101 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.087 -5.281 -2.818 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.736 -3.999 1.303 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.044 -7.005 -1.421 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.886 -7.461 0.408 1.00 0.00 H new ATOM 271 N LEU A 19 -5.739 -2.467 0.380 1.00 0.00 N ATOM 272 CA LEU A 19 -6.140 -3.133 1.616 1.00 0.00 C ATOM 273 C LEU A 19 -7.173 -2.259 2.320 1.00 0.00 C ATOM 274 O LEU A 19 -8.042 -2.734 3.054 1.00 0.00 O ATOM 275 CB LEU A 19 -4.877 -3.344 2.465 1.00 0.00 C ATOM 276 CG LEU A 19 -4.832 -4.531 3.436 1.00 0.00 C ATOM 277 CD1 LEU A 19 -3.405 -4.727 3.895 1.00 0.00 C ATOM 278 CD2 LEU A 19 -5.727 -4.311 4.641 1.00 0.00 C ATOM 0 H LEU A 19 -5.111 -1.673 0.510 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.597 -4.105 1.433 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.033 -3.443 1.783 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.713 -2.436 3.045 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.196 -5.416 2.914 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.358 -5.568 4.586 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.770 -4.930 3.033 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.057 -3.824 4.397 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.665 -5.175 5.303 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -5.402 -3.419 5.177 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -6.757 -4.180 4.310 1.00 0.00 H new ATOM 290 N ASN A 20 -7.068 -0.991 2.066 1.00 0.00 N ATOM 291 CA ASN A 20 -8.010 -0.013 2.535 1.00 0.00 C ATOM 292 C ASN A 20 -9.048 0.144 1.476 1.00 0.00 C ATOM 293 O ASN A 20 -10.215 -0.118 1.735 1.00 0.00 O ATOM 294 CB ASN A 20 -7.316 1.318 2.803 1.00 0.00 C ATOM 295 CG ASN A 20 -8.275 2.496 2.989 1.00 0.00 C ATOM 296 OD1 ASN A 20 -8.727 2.786 4.098 1.00 0.00 O ATOM 297 ND2 ASN A 20 -8.538 3.206 1.927 1.00 0.00 N ATOM 298 OXT ASN A 20 -8.674 0.418 0.322 1.00 0.00 O ATOM 0 H ASN A 20 -6.308 -0.594 1.514 1.00 0.00 H new ATOM 0 HA ASN A 20 -8.462 -0.337 3.473 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -6.699 1.221 3.697 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -6.643 1.538 1.974 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.135 4.030 1.999 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -8.147 2.937 1.024 1.00 0.00 H new