USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 51 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 18 GLN : amide:sc= -0.18 K(o=-0.18,f=-2.8!) USER MOD Single : A 19 HIS : no HD1:sc= -0.218 X(o=-0.22,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 1.750 -12.034 -5.561 1.00 0.00 N ATOM 46 CA PRO A 4 2.960 -11.435 -5.026 1.00 0.00 C ATOM 47 C PRO A 4 3.513 -10.371 -5.977 1.00 0.00 C ATOM 48 O PRO A 4 4.370 -9.575 -5.595 1.00 0.00 O ATOM 49 CB PRO A 4 3.916 -12.599 -4.818 1.00 0.00 C ATOM 50 CG PRO A 4 3.380 -13.735 -5.672 1.00 0.00 C ATOM 51 CD PRO A 4 1.963 -13.377 -6.090 1.00 0.00 C ATOM 0 HA PRO A 4 2.788 -10.905 -4.089 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.929 -12.330 -5.116 1.00 0.00 H new ATOM 0 HB3 PRO A 4 3.959 -12.887 -3.767 1.00 0.00 H new ATOM 0 HG2 PRO A 4 4.010 -13.883 -6.549 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.388 -14.670 -5.112 1.00 0.00 H new ATOM 0 HD2 PRO A 4 1.853 -13.398 -7.174 1.00 0.00 H new ATOM 0 HD3 PRO A 4 1.239 -14.083 -5.682 1.00 0.00 H new ATOM 59 N PHE A 5 2.999 -10.391 -7.198 1.00 0.00 N ATOM 60 CA PHE A 5 3.431 -9.438 -8.207 1.00 0.00 C ATOM 61 C PHE A 5 2.273 -8.537 -8.640 1.00 0.00 C ATOM 62 O PHE A 5 1.110 -8.930 -8.558 1.00 0.00 O ATOM 63 CB PHE A 5 3.909 -10.248 -9.413 1.00 0.00 C ATOM 64 CG PHE A 5 5.382 -10.031 -9.764 1.00 0.00 C ATOM 65 CD1 PHE A 5 6.347 -10.742 -9.123 1.00 0.00 C ATOM 66 CD2 PHE A 5 5.727 -9.125 -10.719 1.00 0.00 C ATOM 67 CE1 PHE A 5 7.714 -10.540 -9.449 1.00 0.00 C ATOM 68 CE2 PHE A 5 7.094 -8.923 -11.046 1.00 0.00 C ATOM 69 CZ PHE A 5 8.058 -9.635 -10.403 1.00 0.00 C ATOM 0 H PHE A 5 2.288 -11.052 -7.512 1.00 0.00 H new ATOM 0 HA PHE A 5 4.221 -8.803 -7.805 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.746 -11.307 -9.214 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.298 -9.988 -10.277 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.074 -11.461 -8.365 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.961 -8.559 -11.228 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.480 -11.105 -8.939 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.368 -8.205 -11.805 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.098 -9.481 -10.651 1.00 0.00 H new ATOM 257 N GLN A 18 0.998 -1.049 -2.554 1.00 0.00 N ATOM 258 CA GLN A 18 1.786 0.045 -2.014 1.00 0.00 C ATOM 259 C GLN A 18 3.264 -0.142 -2.362 1.00 0.00 C ATOM 260 O GLN A 18 4.106 -0.249 -1.471 1.00 0.00 O ATOM 261 CB GLN A 18 1.590 0.168 -0.502 1.00 0.00 C ATOM 262 CG GLN A 18 2.229 1.452 0.032 1.00 0.00 C ATOM 263 CD GLN A 18 3.161 1.151 1.209 1.00 0.00 C ATOM 264 OE1 GLN A 18 4.376 1.169 1.092 1.00 0.00 O ATOM 265 NE2 GLN A 18 2.527 0.875 2.344 1.00 0.00 N ATOM 0 HA GLN A 18 1.441 0.974 -2.469 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.525 0.163 -0.268 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.030 -0.696 -0.003 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.789 1.942 -0.764 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.450 2.146 0.348 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.507 0.877 2.372 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.060 0.661 3.187 1.00 0.00 H new ATOM 274 N HIS A 19 3.534 -0.176 -3.659 1.00 0.00 N ATOM 275 CA HIS A 19 4.896 -0.349 -4.135 1.00 0.00 C ATOM 276 C HIS A 19 5.419 -1.721 -3.707 1.00 0.00 C ATOM 277 O HIS A 19 5.467 -2.650 -4.513 1.00 0.00 O ATOM 278 CB HIS A 19 5.787 0.800 -3.658 1.00 0.00 C ATOM 279 CG HIS A 19 6.654 1.395 -4.743 1.00 0.00 C ATOM 280 ND1 HIS A 19 7.979 1.738 -4.540 1.00 0.00 N ATOM 281 CD2 HIS A 19 6.371 1.703 -6.042 1.00 0.00 C ATOM 282 CE1 HIS A 19 8.462 2.231 -5.673 1.00 0.00 C ATOM 283 NE2 HIS A 19 7.463 2.209 -6.601 1.00 0.00 N ATOM 0 H HIS A 19 2.833 -0.087 -4.395 1.00 0.00 H new ATOM 0 HA HIS A 19 4.911 -0.317 -5.224 1.00 0.00 H new ATOM 0 HB2 HIS A 19 5.157 1.585 -3.239 1.00 0.00 H new ATOM 0 HB3 HIS A 19 6.427 0.440 -2.852 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.419 1.559 -6.532 1.00 0.00 H new ATOM 0 HE1 HIS A 19 9.469 2.587 -5.832 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.542 2.529 -7.566 1.00 0.00 H new ATOM 291 N GLY A 20 5.798 -1.806 -2.441 1.00 0.00 N ATOM 292 CA GLY A 20 6.316 -3.050 -1.897 1.00 0.00 C ATOM 293 C GLY A 20 6.988 -2.819 -0.541 1.00 0.00 C ATOM 294 O GLY A 20 8.198 -2.986 -0.408 1.00 0.00 O ATOM 0 H GLY A 20 5.757 -1.034 -1.776 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.504 -3.769 -1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.034 -3.484 -2.593 1.00 0.00 H new ATOM 298 N ARG A 21 6.172 -2.436 0.429 1.00 0.00 N ATOM 299 CA ARG A 21 6.670 -2.180 1.769 1.00 0.00 C ATOM 300 C ARG A 21 7.812 -3.142 2.104 1.00 0.00 C ATOM 301 O ARG A 21 7.598 -4.348 2.220 1.00 0.00 O ATOM 302 CB ARG A 21 5.560 -2.336 2.811 1.00 0.00 C ATOM 303 CG ARG A 21 5.286 -1.009 3.522 1.00 0.00 C ATOM 304 CD ARG A 21 6.201 -0.839 4.737 1.00 0.00 C ATOM 305 NE ARG A 21 6.480 0.597 4.963 1.00 0.00 N ATOM 306 CZ ARG A 21 7.481 1.277 4.366 1.00 0.00 C ATOM 307 NH1 ARG A 21 8.309 0.656 3.499 1.00 0.00 N ATOM 308 NH2 ARG A 21 7.639 2.558 4.642 1.00 0.00 N ATOM 0 H ARG A 21 5.168 -2.297 0.313 1.00 0.00 H new ATOM 0 HA ARG A 21 7.035 -1.153 1.795 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.649 -2.689 2.327 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.846 -3.092 3.542 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.439 -0.182 2.828 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.244 -0.970 3.839 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.730 -1.270 5.621 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.135 -1.379 4.578 1.00 0.00 H new ATOM 0 HE ARG A 21 5.878 1.105 5.611 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.180 -0.334 3.291 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.063 1.177 3.052 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.009 3.020 5.298 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.391 3.086 4.199 1.00 0.00 H new ATOM 321 N ALA A 22 8.999 -2.574 2.250 1.00 0.00 N ATOM 322 CA ALA A 22 10.175 -3.367 2.568 1.00 0.00 C ATOM 323 C ALA A 22 10.224 -4.590 1.651 1.00 0.00 C ATOM 324 O ALA A 22 9.625 -5.621 1.952 1.00 0.00 O ATOM 325 CB ALA A 22 10.147 -3.749 4.049 1.00 0.00 C ATOM 0 H ALA A 22 9.173 -1.573 2.154 1.00 0.00 H new ATOM 0 HA ALA A 22 11.084 -2.791 2.397 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.029 -4.344 4.288 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.143 -2.845 4.658 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.249 -4.331 4.258 1.00 0.00 H new