USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=1 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=-0.00406 X(o=-0.0041,f=0) USER MOD Single : A 19 HIS :FLIP no HE2:sc= 0.0362 F(o=-0.66,f=0.036) USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 4 -0.031 -8.252 -15.076 1.00 0.00 N ATOM 46 CA PRO A 4 -0.297 -7.762 -13.733 1.00 0.00 C ATOM 47 C PRO A 4 -1.210 -8.724 -12.971 1.00 0.00 C ATOM 48 O PRO A 4 -2.428 -8.690 -13.134 1.00 0.00 O ATOM 49 CB PRO A 4 -0.913 -6.387 -13.930 1.00 0.00 C ATOM 50 CG PRO A 4 -1.397 -6.350 -15.370 1.00 0.00 C ATOM 51 CD PRO A 4 -0.770 -7.523 -16.104 1.00 0.00 C ATOM 0 HA PRO A 4 0.604 -7.695 -13.123 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -1.738 -6.226 -13.236 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -0.181 -5.601 -13.743 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -2.484 -6.413 -15.409 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -1.115 -5.409 -15.843 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.530 -8.153 -16.567 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -0.109 -7.183 -16.901 1.00 0.00 H new ATOM 59 N PHE A 5 -0.586 -9.560 -12.153 1.00 0.00 N ATOM 60 CA PHE A 5 -1.327 -10.528 -11.365 1.00 0.00 C ATOM 61 C PHE A 5 -1.769 -9.927 -10.029 1.00 0.00 C ATOM 62 O PHE A 5 -2.172 -10.651 -9.120 1.00 0.00 O ATOM 63 CB PHE A 5 -0.383 -11.701 -11.094 1.00 0.00 C ATOM 64 CG PHE A 5 -1.016 -13.075 -11.320 1.00 0.00 C ATOM 65 CD1 PHE A 5 -1.454 -13.427 -12.559 1.00 0.00 C ATOM 66 CD2 PHE A 5 -1.141 -13.946 -10.282 1.00 0.00 C ATOM 67 CE1 PHE A 5 -2.042 -14.702 -12.768 1.00 0.00 C ATOM 68 CE2 PHE A 5 -1.729 -15.221 -10.493 1.00 0.00 C ATOM 69 CZ PHE A 5 -2.167 -15.573 -11.731 1.00 0.00 C ATOM 0 H PHE A 5 0.425 -9.586 -12.020 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.221 -10.840 -11.906 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.492 -11.606 -11.737 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.030 -11.640 -10.064 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.354 -12.737 -13.383 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.793 -13.668 -9.298 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.390 -14.981 -13.752 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.828 -15.912 -9.669 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.614 -16.543 -11.891 1.00 0.00 H new ATOM 257 N GLN A 18 0.105 -1.640 -2.564 1.00 0.00 N ATOM 258 CA GLN A 18 0.478 -0.705 -1.515 1.00 0.00 C ATOM 259 C GLN A 18 1.663 0.152 -1.964 1.00 0.00 C ATOM 260 O GLN A 18 1.509 1.343 -2.227 1.00 0.00 O ATOM 261 CB GLN A 18 0.795 -1.440 -0.212 1.00 0.00 C ATOM 262 CG GLN A 18 0.985 -0.453 0.942 1.00 0.00 C ATOM 263 CD GLN A 18 1.928 -1.026 2.002 1.00 0.00 C ATOM 264 OE1 GLN A 18 3.134 -1.091 1.828 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.313 -1.435 3.109 1.00 0.00 N ATOM 0 HA GLN A 18 -0.370 -0.047 -1.325 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.013 -2.132 0.026 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.698 -2.037 -0.337 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.388 0.485 0.561 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.019 -0.225 1.394 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.300 -1.352 3.190 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.855 -1.831 3.877 1.00 0.00 H new ATOM 274 N HIS A 19 2.821 -0.490 -2.039 1.00 0.00 N ATOM 275 CA HIS A 19 4.032 0.198 -2.452 1.00 0.00 C ATOM 276 C HIS A 19 5.148 -0.823 -2.683 1.00 0.00 C ATOM 277 O HIS A 19 5.455 -1.165 -3.824 1.00 0.00 O ATOM 278 CB HIS A 19 4.417 1.277 -1.438 1.00 0.00 C ATOM 279 CG HIS A 19 4.440 2.676 -2.008 1.00 0.00 C ATOM 280 ND1 HIS A 19 3.602 3.292 -2.892 1.00 0.00 N flip ATOM 281 CD2 HIS A 19 5.411 3.604 -1.676 1.00 0.00 C flip ATOM 282 CE1 HIS A 19 4.038 4.530 -3.087 1.00 0.00 C flip ATOM 283 NE2 HIS A 19 5.160 4.726 -2.335 1.00 0.00 N flip ATOM 0 H HIS A 19 2.945 -1.479 -1.821 1.00 0.00 H new ATOM 0 HA HIS A 19 3.857 0.714 -3.396 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.714 1.246 -0.606 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.402 1.045 -1.032 1.00 0.00 H new ATOM 0 HD1 HIS A 19 2.781 2.872 -3.328 1.00 0.00 H new ATOM 0 HD2 HIS A 19 6.234 3.442 -0.995 1.00 0.00 H new ATOM 0 HE1 HIS A 19 3.580 5.263 -3.735 1.00 0.00 H new ATOM 291 N GLY A 20 5.725 -1.280 -1.581 1.00 0.00 N ATOM 292 CA GLY A 20 6.801 -2.255 -1.650 1.00 0.00 C ATOM 293 C GLY A 20 7.695 -2.173 -0.411 1.00 0.00 C ATOM 294 O GLY A 20 7.869 -3.161 0.300 1.00 0.00 O ATOM 0 H GLY A 20 5.468 -0.994 -0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.383 -3.258 -1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.398 -2.081 -2.546 1.00 0.00 H new ATOM 298 N ARG A 21 8.237 -0.984 -0.189 1.00 0.00 N ATOM 299 CA ARG A 21 9.108 -0.760 0.952 1.00 0.00 C ATOM 300 C ARG A 21 10.426 -1.515 0.770 1.00 0.00 C ATOM 301 O ARG A 21 11.490 -0.903 0.686 1.00 0.00 O ATOM 302 CB ARG A 21 8.442 -1.216 2.252 1.00 0.00 C ATOM 303 CG ARG A 21 9.202 -0.690 3.471 1.00 0.00 C ATOM 304 CD ARG A 21 8.292 -0.630 4.699 1.00 0.00 C ATOM 305 NE ARG A 21 8.654 -1.704 5.651 1.00 0.00 N ATOM 306 CZ ARG A 21 8.310 -1.708 6.956 1.00 0.00 C ATOM 307 NH1 ARG A 21 7.590 -0.692 7.478 1.00 0.00 N ATOM 308 NH2 ARG A 21 8.687 -2.720 7.715 1.00 0.00 N ATOM 0 H ARG A 21 8.090 -0.166 -0.780 1.00 0.00 H new ATOM 0 HA ARG A 21 9.304 0.310 1.014 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.412 -0.862 2.281 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.406 -2.305 2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.056 -1.335 3.678 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.597 0.303 3.257 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.384 0.342 5.183 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.251 -0.738 4.396 1.00 0.00 H new ATOM 0 HE ARG A 21 9.198 -2.491 5.298 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.302 0.086 6.885 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.334 -0.703 8.465 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.230 -3.484 7.313 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.435 -2.738 8.703 1.00 0.00 H new ATOM 321 N ALA A 22 10.312 -2.834 0.715 1.00 0.00 N ATOM 322 CA ALA A 22 11.482 -3.679 0.545 1.00 0.00 C ATOM 323 C ALA A 22 11.040 -5.140 0.447 1.00 0.00 C ATOM 324 O ALA A 22 11.299 -5.805 -0.555 1.00 0.00 O ATOM 325 CB ALA A 22 12.458 -3.441 1.699 1.00 0.00 C ATOM 0 H ALA A 22 9.428 -3.338 0.785 1.00 0.00 H new ATOM 0 HA ALA A 22 12.004 -3.429 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.335 -4.075 1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.765 -2.395 1.706 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.971 -3.683 2.643 1.00 0.00 H new