USER MOD reduce.3.24.130724 H: found=0, std=0, add=24, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 25 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 5 GLN : amide:sc= -1.75 K(o=-1.8,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.717 21.329 19.279 1.00 0.00 N ATOM 60 CA GLN A 5 25.900 21.462 18.369 1.00 0.00 C ATOM 61 C GLN A 5 27.040 20.448 18.434 1.00 0.00 C ATOM 62 O GLN A 5 27.080 19.606 19.300 1.00 0.00 O ATOM 63 CB GLN A 5 26.467 22.921 18.593 1.00 0.00 C ATOM 64 CG GLN A 5 26.347 23.346 20.104 1.00 0.00 C ATOM 65 CD GLN A 5 25.279 24.429 20.325 1.00 0.00 C ATOM 66 OE1 GLN A 5 24.745 25.051 19.422 1.00 0.00 O ATOM 67 NE2 GLN A 5 24.903 24.714 21.532 1.00 0.00 N ATOM 0 HA GLN A 5 25.504 21.249 17.376 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.511 22.961 18.282 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.921 23.627 17.968 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.103 22.471 20.706 1.00 0.00 H new ATOM 0 HG3 GLN A 5 27.312 23.714 20.453 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.318 24.224 22.324 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.193 25.429 21.689 1.00 0.00 H new ATOM 76 N PRO A 6 27.947 20.563 17.479 1.00 0.00 N ATOM 77 CA PRO A 6 29.286 19.920 17.533 1.00 0.00 C ATOM 78 C PRO A 6 30.159 20.164 18.764 1.00 0.00 C ATOM 79 O PRO A 6 30.686 19.253 19.368 1.00 0.00 O ATOM 80 CB PRO A 6 30.006 20.395 16.276 1.00 0.00 C ATOM 81 CG PRO A 6 28.954 20.997 15.324 1.00 0.00 C ATOM 82 CD PRO A 6 27.747 21.330 16.203 1.00 0.00 C ATOM 0 HA PRO A 6 29.117 18.845 17.599 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.762 21.139 16.528 1.00 0.00 H new ATOM 0 HB3 PRO A 6 30.523 19.564 15.796 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.338 21.890 14.830 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.685 20.290 14.540 1.00 0.00 H new ATOM 0 HD2 PRO A 6 27.687 22.401 16.396 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.816 21.041 15.715 1.00 0.00 H new ATOM 90 N TRP A 7 30.291 21.408 19.091 1.00 0.00 N ATOM 91 CA TRP A 7 31.133 21.751 20.270 1.00 0.00 C ATOM 92 C TRP A 7 30.516 21.402 21.630 1.00 0.00 C ATOM 93 O TRP A 7 29.904 22.226 22.276 1.00 0.00 O ATOM 94 CB TRP A 7 31.496 23.295 20.231 1.00 0.00 C ATOM 95 CG TRP A 7 30.442 24.225 19.613 1.00 0.00 C ATOM 96 CD1 TRP A 7 30.348 24.447 18.290 1.00 0.00 C ATOM 97 CD2 TRP A 7 29.500 24.946 20.257 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.349 25.302 18.200 1.00 0.00 N ATOM 99 CE2 TRP A 7 28.769 25.667 19.326 1.00 0.00 C ATOM 100 CE3 TRP A 7 29.180 25.068 21.613 1.00 0.00 C ATOM 101 CZ2 TRP A 7 27.726 26.502 19.726 1.00 0.00 C ATOM 102 CZ3 TRP A 7 28.134 25.907 22.020 1.00 0.00 C ATOM 103 CH2 TRP A 7 27.407 26.620 21.075 1.00 0.00 C ATOM 0 H TRP A 7 29.863 22.197 18.606 1.00 0.00 H new ATOM 0 HA TRP A 7 32.024 21.130 20.185 1.00 0.00 H new ATOM 0 HB2 TRP A 7 31.690 23.627 21.251 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.426 23.414 19.675 1.00 0.00 H new ATOM 0 HD1 TRP A 7 30.946 24.027 17.495 1.00 0.00 H new ATOM 0 HE1 TRP A 7 29.038 25.665 17.299 1.00 0.00 H new ATOM 0 HE3 TRP A 7 29.742 24.513 22.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 27.166 27.057 18.988 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.893 25.999 23.069 1.00 0.00 H new ATOM 0 HH2 TRP A 7 26.597 27.263 21.386 1.00 0.00 H new