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= -2.69! C(o=-2.7!,f=-5.8!) USER MOD Single : A 19 HIS : no HD1:sc= -0.106 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 3.976 5.959 -9.625 1.00 0.00 N ATOM 46 CA PRO A 4 4.101 5.678 -8.205 1.00 0.00 C ATOM 47 C PRO A 4 3.518 6.819 -7.368 1.00 0.00 C ATOM 48 O PRO A 4 4.072 7.917 -7.336 1.00 0.00 O ATOM 49 CB PRO A 4 5.588 5.471 -7.973 1.00 0.00 C ATOM 50 CG PRO A 4 6.287 6.098 -9.169 1.00 0.00 C ATOM 51 CD PRO A 4 5.241 6.348 -10.243 1.00 0.00 C ATOM 0 HA PRO A 4 3.538 4.796 -7.900 1.00 0.00 H new ATOM 0 HB2 PRO A 4 5.908 5.941 -7.043 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.827 4.411 -7.892 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.770 7.032 -8.882 1.00 0.00 H new ATOM 0 HG3 PRO A 4 7.068 5.437 -9.544 1.00 0.00 H new ATOM 0 HD2 PRO A 4 5.228 7.395 -10.547 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.443 5.759 -11.137 1.00 0.00 H new ATOM 59 N PHE A 5 2.408 6.520 -6.710 1.00 0.00 N ATOM 60 CA PHE A 5 1.744 7.507 -5.874 1.00 0.00 C ATOM 61 C PHE A 5 0.677 6.852 -4.995 1.00 0.00 C ATOM 62 O PHE A 5 -0.459 7.319 -4.939 1.00 0.00 O ATOM 63 CB PHE A 5 1.068 8.507 -6.816 1.00 0.00 C ATOM 64 CG PHE A 5 1.999 9.608 -7.325 1.00 0.00 C ATOM 65 CD1 PHE A 5 2.758 10.318 -6.448 1.00 0.00 C ATOM 66 CD2 PHE A 5 2.068 9.879 -8.657 1.00 0.00 C ATOM 67 CE1 PHE A 5 3.623 11.340 -6.921 1.00 0.00 C ATOM 68 CE2 PHE A 5 2.933 10.902 -9.130 1.00 0.00 C ATOM 69 CZ PHE A 5 3.692 11.610 -8.252 1.00 0.00 C ATOM 0 H PHE A 5 1.951 5.608 -6.738 1.00 0.00 H new ATOM 0 HA PHE A 5 2.470 7.990 -5.219 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.659 7.967 -7.670 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.227 8.967 -6.298 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.703 10.104 -5.391 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.465 9.316 -9.354 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.226 11.903 -6.224 1.00 0.00 H new ATOM 0 HE2 PHE A 5 2.988 11.117 -10.187 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.350 12.387 -8.612 1.00 0.00 H new ATOM 257 N GLN A 18 0.298 -0.680 -2.777 1.00 0.00 N ATOM 258 CA GLN A 18 0.474 0.184 -1.624 1.00 0.00 C ATOM 259 C GLN A 18 0.624 -0.652 -0.352 1.00 0.00 C ATOM 260 O GLN A 18 -0.310 -0.758 0.441 1.00 0.00 O ATOM 261 CB GLN A 18 -0.689 1.172 -1.496 1.00 0.00 C ATOM 262 CG GLN A 18 -0.455 2.147 -0.339 1.00 0.00 C ATOM 263 CD GLN A 18 -1.289 1.757 0.883 1.00 0.00 C ATOM 264 OE1 GLN A 18 -2.064 0.814 0.864 1.00 0.00 O ATOM 265 NE2 GLN A 18 -1.088 2.533 1.944 1.00 0.00 N ATOM 0 HA GLN A 18 1.387 0.763 -1.765 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.803 1.727 -2.427 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.619 0.626 -1.334 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.602 2.156 -0.074 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -0.714 3.158 -0.653 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.425 3.306 1.892 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.597 2.355 2.810 1.00 0.00 H new ATOM 274 N HIS A 19 1.809 -1.225 -0.196 1.00 0.00 N ATOM 275 CA HIS A 19 2.095 -2.049 0.967 1.00 0.00 C ATOM 276 C HIS A 19 3.399 -1.584 1.617 1.00 0.00 C ATOM 277 O HIS A 19 3.380 -0.804 2.568 1.00 0.00 O ATOM 278 CB HIS A 19 2.117 -3.532 0.589 1.00 0.00 C ATOM 279 CG HIS A 19 0.932 -4.313 1.105 1.00 0.00 C ATOM 280 ND1 HIS A 19 1.045 -5.594 1.618 1.00 0.00 N ATOM 281 CD2 HIS A 19 -0.389 -3.982 1.183 1.00 0.00 C ATOM 282 CE1 HIS A 19 -0.161 -6.006 1.983 1.00 0.00 C ATOM 283 NE2 HIS A 19 -1.047 -5.005 1.713 1.00 0.00 N ATOM 0 H HIS A 19 2.582 -1.135 -0.855 1.00 0.00 H new ATOM 0 HA HIS A 19 1.301 -1.933 1.704 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.152 -3.620 -0.497 1.00 0.00 H new ATOM 0 HB3 HIS A 19 3.032 -3.982 0.975 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.825 -3.046 0.867 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.400 -6.965 2.418 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -2.051 -5.037 1.890 1.00 0.00 H new ATOM 291 N GLY A 20 4.502 -2.083 1.079 1.00 0.00 N ATOM 292 CA GLY A 20 5.813 -1.728 1.594 1.00 0.00 C ATOM 293 C GLY A 20 6.893 -2.656 1.034 1.00 0.00 C ATOM 294 O GLY A 20 7.513 -3.413 1.779 1.00 0.00 O ATOM 0 H GLY A 20 4.515 -2.731 0.291 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.044 -0.696 1.331 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.808 -1.786 2.682 1.00 0.00 H new ATOM 298 N ARG A 21 7.084 -2.566 -0.274 1.00 0.00 N ATOM 299 CA ARG A 21 8.078 -3.389 -0.943 1.00 0.00 C ATOM 300 C ARG A 21 9.291 -3.600 -0.035 1.00 0.00 C ATOM 301 O ARG A 21 9.899 -2.636 0.430 1.00 0.00 O ATOM 302 CB ARG A 21 8.536 -2.742 -2.252 1.00 0.00 C ATOM 303 CG ARG A 21 7.442 -2.827 -3.318 1.00 0.00 C ATOM 304 CD ARG A 21 7.887 -3.697 -4.495 1.00 0.00 C ATOM 305 NE ARG A 21 6.776 -3.847 -5.461 1.00 0.00 N ATOM 306 CZ ARG A 21 5.740 -4.696 -5.296 1.00 0.00 C ATOM 307 NH1 ARG A 21 5.662 -5.478 -4.198 1.00 0.00 N ATOM 308 NH2 ARG A 21 4.802 -4.749 -6.224 1.00 0.00 N ATOM 0 H ARG A 21 6.568 -1.936 -0.888 1.00 0.00 H new ATOM 0 HA ARG A 21 7.617 -4.351 -1.167 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.795 -1.698 -2.075 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.438 -3.238 -2.611 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.534 -3.240 -2.879 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.198 -1.826 -3.673 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.749 -3.245 -4.986 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.202 -4.677 -4.135 1.00 0.00 H new ATOM 0 HE ARG A 21 6.794 -3.273 -6.304 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.390 -5.430 -3.485 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.875 -6.117 -4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.867 -4.154 -7.050 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.012 -5.385 -6.115 1.00 0.00 H new ATOM 321 N ALA A 22 9.607 -4.867 0.191 1.00 0.00 N ATOM 322 CA ALA A 22 10.736 -5.218 1.035 1.00 0.00 C ATOM 323 C ALA A 22 11.906 -4.280 0.730 1.00 0.00 C ATOM 324 O ALA A 22 12.431 -3.624 1.628 1.00 0.00 O ATOM 325 CB ALA A 22 11.096 -6.689 0.822 1.00 0.00 C ATOM 0 H ALA A 22 9.100 -5.663 -0.196 1.00 0.00 H new ATOM 0 HA ALA A 22 10.481 -5.095 2.088 1.00 0.00 H new ATOM 0 HB1 ALA A 22 11.943 -6.952 1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.241 -7.314 1.081 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.360 -6.851 -0.223 1.00 0.00 H new