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+ -165:sc= -0.0142 (180deg=-0.259) USER MOD Single : A 16 GLN : amide:sc= -0.626 X(o=-0.63,f=-0.17) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.664 K(o=0.66,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ASP A 12 2.695 2.137 0.598 1.00 0.00 N ATOM 138 CA ASP A 12 1.615 2.234 1.560 1.00 0.00 C ATOM 139 C ASP A 12 0.416 2.961 0.940 1.00 0.00 C ATOM 140 O ASP A 12 -0.717 2.755 1.333 1.00 0.00 O ATOM 141 CB ASP A 12 2.106 2.930 2.826 1.00 0.00 C ATOM 142 CG ASP A 12 1.072 2.989 3.923 1.00 0.00 C ATOM 143 OD1 ASP A 12 0.759 1.933 4.518 1.00 0.00 O ATOM 144 OD2 ASP A 12 0.608 4.102 4.255 1.00 0.00 O ATOM 0 HA ASP A 12 1.285 1.233 1.836 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.989 2.409 3.198 1.00 0.00 H new ATOM 0 HB3 ASP A 12 2.416 3.945 2.576 1.00 0.00 H new ATOM 149 N LYS A 13 0.676 3.777 -0.078 1.00 0.00 N ATOM 150 CA LYS A 13 -0.394 4.445 -0.809 1.00 0.00 C ATOM 151 C LYS A 13 -1.184 3.410 -1.614 1.00 0.00 C ATOM 152 O LYS A 13 -2.412 3.457 -1.667 1.00 0.00 O ATOM 153 CB LYS A 13 0.154 5.544 -1.729 1.00 0.00 C ATOM 154 CG LYS A 13 -0.906 6.224 -2.592 1.00 0.00 C ATOM 155 CD LYS A 13 -1.953 6.949 -1.759 1.00 0.00 C ATOM 156 CE LYS A 13 -2.987 7.610 -2.649 1.00 0.00 C ATOM 157 NZ LYS A 13 -2.394 8.645 -3.515 1.00 0.00 N ATOM 0 H LYS A 13 1.615 3.990 -0.414 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.057 4.927 -0.090 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.649 6.299 -1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.914 5.112 -2.380 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.423 6.935 -3.263 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.396 5.477 -3.217 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.442 6.243 -1.088 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.470 7.701 -1.134 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.469 6.853 -3.268 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.764 8.058 -2.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.149 9.239 -3.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.747 9.237 -2.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.867 8.191 -4.288 1.00 0.00 H new ATOM 171 N LEU A 14 -0.468 2.472 -2.224 1.00 0.00 N ATOM 172 CA LEU A 14 -1.101 1.363 -2.928 1.00 0.00 C ATOM 173 C LEU A 14 -1.894 0.534 -1.959 1.00 0.00 C ATOM 174 O LEU A 14 -2.983 0.074 -2.280 1.00 0.00 O ATOM 175 CB LEU A 14 -0.085 0.481 -3.660 1.00 0.00 C ATOM 176 CG LEU A 14 0.302 0.887 -5.087 1.00 0.00 C ATOM 177 CD1 LEU A 14 0.869 2.290 -5.158 1.00 0.00 C ATOM 178 CD2 LEU A 14 1.287 -0.110 -5.645 1.00 0.00 C ATOM 0 H LEU A 14 0.552 2.458 -2.245 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.762 1.789 -3.683 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.825 0.447 -3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.482 -0.533 -3.694 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.606 0.887 -5.689 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.126 2.527 -6.190 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.126 3.001 -4.797 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.763 2.353 -4.538 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.562 0.179 -6.659 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.179 -0.130 -5.019 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.833 -1.101 -5.660 1.00 0.00 H new ATOM 190 N TRP A 15 -1.352 0.377 -0.758 1.00 0.00 N ATOM 191 CA TRP A 15 -2.017 -0.333 0.319 1.00 0.00 C ATOM 192 C TRP A 15 -3.361 0.344 0.558 1.00 0.00 C ATOM 193 O TRP A 15 -4.433 -0.292 0.492 1.00 0.00 O ATOM 194 CB TRP A 15 -1.180 -0.228 1.605 1.00 0.00 C ATOM 195 CG TRP A 15 -1.511 -1.144 2.745 1.00 0.00 C ATOM 196 CD1 TRP A 15 -0.655 -2.019 3.288 1.00 0.00 C ATOM 197 CD2 TRP A 15 -2.733 -1.275 3.489 1.00 0.00 C ATOM 198 NE1 TRP A 15 -1.246 -2.698 4.315 1.00 0.00 N ATOM 199 CE2 TRP A 15 -2.524 -2.263 4.456 1.00 0.00 C ATOM 200 CE3 TRP A 15 -3.965 -0.667 3.428 1.00 0.00 C ATOM 201 CZ2 TRP A 15 -3.517 -2.645 5.355 1.00 0.00 C ATOM 202 CZ3 TRP A 15 -4.933 -1.033 4.292 1.00 0.00 C ATOM 203 CH2 TRP A 15 -4.721 -2.009 5.248 1.00 0.00 C ATOM 0 H TRP A 15 -0.434 0.742 -0.506 1.00 0.00 H new ATOM 0 HA TRP A 15 -2.143 -1.383 0.056 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -0.137 -0.394 1.337 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.256 0.797 1.969 1.00 0.00 H new ATOM 0 HD1 TRP A 15 0.363 -2.167 2.959 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.799 -3.416 4.885 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.156 0.100 2.692 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -3.343 -3.407 6.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -5.898 -0.552 4.236 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -5.522 -2.273 5.922 1.00 0.00 H new ATOM 214 N GLN A 16 -3.292 1.660 0.756 1.00 0.00 N ATOM 215 CA GLN A 16 -4.444 2.501 1.069 1.00 0.00 C ATOM 216 C GLN A 16 -5.484 2.551 -0.063 1.00 0.00 C ATOM 217 O GLN A 16 -6.527 3.178 0.081 1.00 0.00 O ATOM 218 CB GLN A 16 -4.009 3.930 1.423 1.00 0.00 C ATOM 219 CG GLN A 16 -3.097 4.064 2.644 1.00 0.00 C ATOM 220 CD GLN A 16 -3.653 3.402 3.876 1.00 0.00 C ATOM 221 OE1 GLN A 16 -4.444 3.990 4.607 1.00 0.00 O ATOM 222 NE2 GLN A 16 -3.169 2.231 4.176 1.00 0.00 N ATOM 0 H GLN A 16 -2.416 2.180 0.702 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.919 2.036 1.933 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.497 4.358 0.561 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.903 4.530 1.593 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -2.125 3.628 2.413 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.931 5.121 2.851 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -2.513 1.773 3.543 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.446 1.772 5.044 1.00 0.00 H new ATOM 231 N ILE A 17 -5.179 1.939 -1.178 1.00 0.00 N ATOM 232 CA ILE A 17 -6.096 1.863 -2.287 1.00 0.00 C ATOM 233 C ILE A 17 -6.503 0.389 -2.561 1.00 0.00 C ATOM 234 O ILE A 17 -7.496 0.107 -3.235 1.00 0.00 O ATOM 235 CB ILE A 17 -5.480 2.565 -3.555 1.00 0.00 C ATOM 236 CG1 ILE A 17 -5.381 4.077 -3.291 1.00 0.00 C ATOM 237 CG2 ILE A 17 -6.285 2.300 -4.830 1.00 0.00 C ATOM 238 CD1 ILE A 17 -4.829 4.869 -4.444 1.00 0.00 C ATOM 0 H ILE A 17 -4.285 1.477 -1.344 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.010 2.401 -2.034 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.489 2.142 -3.722 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.372 4.457 -3.045 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.751 4.241 -2.417 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.813 2.809 -5.671 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -6.315 1.228 -5.025 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.301 2.674 -4.703 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -4.792 5.925 -4.176 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -3.824 4.519 -4.678 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.470 4.738 -5.316 1.00 0.00 H new ATOM 250 N TYR A 18 -5.785 -0.536 -1.960 1.00 0.00 N ATOM 251 CA TYR A 18 -5.993 -1.958 -2.213 1.00 0.00 C ATOM 252 C TYR A 18 -6.740 -2.669 -1.065 1.00 0.00 C ATOM 253 O TYR A 18 -7.490 -3.621 -1.297 1.00 0.00 O ATOM 254 CB TYR A 18 -4.628 -2.599 -2.571 1.00 0.00 C ATOM 255 CG TYR A 18 -4.073 -3.688 -1.687 1.00 0.00 C ATOM 256 CD1 TYR A 18 -3.512 -3.390 -0.474 1.00 0.00 C ATOM 257 CD2 TYR A 18 -4.032 -4.999 -2.121 1.00 0.00 C ATOM 258 CE1 TYR A 18 -2.921 -4.355 0.301 1.00 0.00 C ATOM 259 CE2 TYR A 18 -3.465 -5.982 -1.349 1.00 0.00 C ATOM 260 CZ TYR A 18 -2.905 -5.656 -0.141 1.00 0.00 C ATOM 261 OH TYR A 18 -2.312 -6.636 0.622 1.00 0.00 O ATOM 0 H TYR A 18 -5.046 -0.333 -1.287 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.662 -2.082 -3.065 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -4.710 -3.005 -3.579 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.889 -1.798 -2.609 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.535 -2.370 -0.119 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.453 -5.254 -3.082 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.473 -4.095 1.249 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.460 -7.006 -1.691 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.390 -7.499 0.164 1.00 0.00 H new ATOM 271 N LEU A 19 -6.538 -2.209 0.152 1.00 0.00 N ATOM 272 CA LEU A 19 -7.228 -2.783 1.320 1.00 0.00 C ATOM 273 C LEU A 19 -8.029 -1.747 2.072 1.00 0.00 C ATOM 274 O LEU A 19 -8.778 -2.073 2.988 1.00 0.00 O ATOM 275 CB LEU A 19 -6.247 -3.434 2.274 1.00 0.00 C ATOM 276 CG LEU A 19 -5.810 -4.854 1.985 1.00 0.00 C ATOM 277 CD1 LEU A 19 -4.787 -5.274 3.021 1.00 0.00 C ATOM 278 CD2 LEU A 19 -7.002 -5.788 2.029 1.00 0.00 C ATOM 0 H LEU A 19 -5.905 -1.440 0.372 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.911 -3.537 0.929 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.354 -2.811 2.311 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.689 -3.417 3.270 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.369 -4.903 0.989 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.466 -6.296 2.821 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.926 -4.607 2.973 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -5.232 -5.221 4.014 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.674 -6.806 1.819 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -7.458 -5.750 3.018 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -7.733 -5.481 1.281 1.00 0.00 H new ATOM 290 N ASN A 20 -7.848 -0.531 1.713 1.00 0.00 N ATOM 291 CA ASN A 20 -8.541 0.566 2.337 1.00 0.00 C ATOM 292 C ASN A 20 -9.522 1.136 1.355 1.00 0.00 C ATOM 293 O ASN A 20 -9.092 1.629 0.308 1.00 0.00 O ATOM 294 CB ASN A 20 -7.545 1.619 2.848 1.00 0.00 C ATOM 295 CG ASN A 20 -8.179 2.949 3.252 1.00 0.00 C ATOM 296 OD1 ASN A 20 -8.601 3.135 4.397 1.00 0.00 O ATOM 297 ND2 ASN A 20 -8.213 3.889 2.339 1.00 0.00 N ATOM 298 OXT ASN A 20 -10.740 1.055 1.596 1.00 0.00 O ATOM 0 H ASN A 20 -7.209 -0.251 0.969 1.00 0.00 H new ATOM 0 HA ASN A 20 -9.091 0.216 3.210 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -7.012 1.210 3.706 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -6.803 1.806 2.071 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.596 4.807 2.566 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -7.856 3.703 1.402 1.00 0.00 H new