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 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0766 X(o=-0.077,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 5.474 -11.801 0.619 1.00 0.00 N ATOM 46 CA PRO A 4 4.329 -11.410 1.425 1.00 0.00 C ATOM 47 C PRO A 4 3.105 -11.145 0.545 1.00 0.00 C ATOM 48 O PRO A 4 1.971 -11.258 1.005 1.00 0.00 O ATOM 49 CB PRO A 4 4.788 -10.181 2.190 1.00 0.00 C ATOM 50 CG PRO A 4 6.004 -9.655 1.446 1.00 0.00 C ATOM 51 CD PRO A 4 6.465 -10.738 0.483 1.00 0.00 C ATOM 0 HA PRO A 4 4.010 -12.194 2.112 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.000 -9.429 2.230 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.040 -10.434 3.220 1.00 0.00 H new ATOM 0 HG2 PRO A 4 5.755 -8.743 0.904 1.00 0.00 H new ATOM 0 HG3 PRO A 4 6.800 -9.402 2.146 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.508 -10.366 -0.540 1.00 0.00 H new ATOM 0 HD3 PRO A 4 7.464 -11.093 0.735 1.00 0.00 H new ATOM 59 N PHE A 5 3.379 -10.797 -0.703 1.00 0.00 N ATOM 60 CA PHE A 5 2.314 -10.515 -1.651 1.00 0.00 C ATOM 61 C PHE A 5 1.379 -9.427 -1.118 1.00 0.00 C ATOM 62 O PHE A 5 1.430 -9.083 0.062 1.00 0.00 O ATOM 63 CB PHE A 5 1.519 -11.810 -1.831 1.00 0.00 C ATOM 64 CG PHE A 5 1.448 -12.299 -3.279 1.00 0.00 C ATOM 65 CD1 PHE A 5 2.551 -12.826 -3.875 1.00 0.00 C ATOM 66 CD2 PHE A 5 0.280 -12.207 -3.970 1.00 0.00 C ATOM 67 CE1 PHE A 5 2.483 -13.280 -5.218 1.00 0.00 C ATOM 68 CE2 PHE A 5 0.212 -12.662 -5.314 1.00 0.00 C ATOM 69 CZ PHE A 5 1.315 -13.188 -5.910 1.00 0.00 C ATOM 0 H PHE A 5 4.322 -10.704 -1.080 1.00 0.00 H new ATOM 0 HA PHE A 5 2.738 -10.164 -2.592 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.969 -12.589 -1.217 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.506 -11.657 -1.460 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.478 -12.899 -3.326 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.596 -11.788 -3.497 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.359 -13.699 -5.691 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.716 -12.590 -5.862 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.264 -13.533 -6.932 1.00 0.00 H new ATOM 257 N GLN A 18 0.919 -0.864 -4.010 1.00 0.00 N ATOM 258 CA GLN A 18 1.754 -0.009 -3.182 1.00 0.00 C ATOM 259 C GLN A 18 2.712 -0.856 -2.343 1.00 0.00 C ATOM 260 O GLN A 18 2.755 -0.724 -1.121 1.00 0.00 O ATOM 261 CB GLN A 18 0.898 0.896 -2.292 1.00 0.00 C ATOM 262 CG GLN A 18 1.376 2.347 -2.367 1.00 0.00 C ATOM 263 CD GLN A 18 1.276 3.028 -1.000 1.00 0.00 C ATOM 264 OE1 GLN A 18 2.187 2.990 -0.190 1.00 0.00 O ATOM 265 NE2 GLN A 18 0.119 3.650 -0.790 1.00 0.00 N ATOM 0 HA GLN A 18 2.345 0.633 -3.835 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.145 0.836 -2.602 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.944 0.547 -1.260 1.00 0.00 H new ATOM 0 HG2 GLN A 18 2.408 2.376 -2.717 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.777 2.894 -3.095 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.602 3.643 -1.511 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.047 4.134 0.092 1.00 0.00 H new ATOM 274 N HIS A 19 3.458 -1.707 -3.033 1.00 0.00 N ATOM 275 CA HIS A 19 4.414 -2.574 -2.366 1.00 0.00 C ATOM 276 C HIS A 19 5.338 -1.735 -1.480 1.00 0.00 C ATOM 277 O HIS A 19 5.600 -2.096 -0.334 1.00 0.00 O ATOM 278 CB HIS A 19 5.178 -3.424 -3.384 1.00 0.00 C ATOM 279 CG HIS A 19 4.773 -4.877 -3.399 1.00 0.00 C ATOM 280 ND1 HIS A 19 5.684 -5.910 -3.537 1.00 0.00 N ATOM 281 CD2 HIS A 19 3.544 -5.460 -3.294 1.00 0.00 C ATOM 282 CE1 HIS A 19 5.022 -7.057 -3.513 1.00 0.00 C ATOM 283 NE2 HIS A 19 3.696 -6.776 -3.364 1.00 0.00 N ATOM 0 H HIS A 19 3.419 -1.814 -4.047 1.00 0.00 H new ATOM 0 HA HIS A 19 3.886 -3.274 -1.718 1.00 0.00 H new ATOM 0 HB2 HIS A 19 5.026 -3.005 -4.379 1.00 0.00 H new ATOM 0 HB3 HIS A 19 6.245 -3.357 -3.170 1.00 0.00 H new ATOM 0 HD2 HIS A 19 2.606 -4.938 -3.174 1.00 0.00 H new ATOM 0 HE1 HIS A 19 5.456 -8.042 -3.597 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.945 -7.464 -3.315 1.00 0.00 H new ATOM 291 N GLY A 20 5.806 -0.633 -2.045 1.00 0.00 N ATOM 292 CA GLY A 20 6.695 0.260 -1.321 1.00 0.00 C ATOM 293 C GLY A 20 7.948 -0.479 -0.848 1.00 0.00 C ATOM 294 O GLY A 20 8.485 -0.178 0.216 1.00 0.00 O ATOM 0 H GLY A 20 5.587 -0.337 -2.996 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.981 1.094 -1.963 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.172 0.683 -0.463 1.00 0.00 H new ATOM 298 N ARG A 21 8.377 -1.431 -1.663 1.00 0.00 N ATOM 299 CA ARG A 21 9.557 -2.216 -1.342 1.00 0.00 C ATOM 300 C ARG A 21 9.591 -2.535 0.155 1.00 0.00 C ATOM 301 O ARG A 21 8.565 -2.470 0.830 1.00 0.00 O ATOM 302 CB ARG A 21 10.836 -1.469 -1.725 1.00 0.00 C ATOM 303 CG ARG A 21 11.052 -0.251 -0.825 1.00 0.00 C ATOM 304 CD ARG A 21 10.375 0.990 -1.410 1.00 0.00 C ATOM 305 NE ARG A 21 11.395 1.995 -1.782 1.00 0.00 N ATOM 306 CZ ARG A 21 11.978 2.066 -2.999 1.00 0.00 C ATOM 307 NH1 ARG A 21 11.644 1.191 -3.971 1.00 0.00 N ATOM 308 NH2 ARG A 21 12.878 3.005 -3.222 1.00 0.00 N ATOM 0 H ARG A 21 7.929 -1.677 -2.546 1.00 0.00 H new ATOM 0 HA ARG A 21 9.505 -3.142 -1.914 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.691 -2.140 -1.645 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.777 -1.150 -2.766 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.652 -0.453 0.169 1.00 0.00 H new ATOM 0 HG3 ARG A 21 12.120 -0.066 -0.708 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.787 0.715 -2.286 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.683 1.414 -0.682 1.00 0.00 H new ATOM 0 HE ARG A 21 11.675 2.676 -1.076 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.947 0.469 -3.790 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.089 1.252 -4.887 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.123 3.662 -2.482 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.328 3.073 -4.135 1.00 0.00 H new ATOM 321 N ALA A 22 10.782 -2.873 0.628 1.00 0.00 N ATOM 322 CA ALA A 22 10.962 -3.203 2.031 1.00 0.00 C ATOM 323 C ALA A 22 10.446 -4.620 2.288 1.00 0.00 C ATOM 324 O ALA A 22 11.231 -5.536 2.526 1.00 0.00 O ATOM 325 CB ALA A 22 10.254 -2.158 2.897 1.00 0.00 C ATOM 0 H ALA A 22 11.631 -2.925 0.065 1.00 0.00 H new ATOM 0 HA ALA A 22 12.019 -3.184 2.297 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.389 -2.406 3.950 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.678 -1.174 2.699 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.190 -2.149 2.660 1.00 0.00 H new