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= -1.46 X(o=-1.5,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.751 21.291 19.175 1.00 0.00 N ATOM 60 CA GLN A 5 25.941 21.601 18.315 1.00 0.00 C ATOM 61 C GLN A 5 27.094 20.590 18.398 1.00 0.00 C ATOM 62 O GLN A 5 27.072 19.728 19.245 1.00 0.00 O ATOM 63 CB GLN A 5 26.437 23.043 18.711 1.00 0.00 C ATOM 64 CG GLN A 5 25.284 23.936 19.254 1.00 0.00 C ATOM 65 CD GLN A 5 25.794 25.366 19.415 1.00 0.00 C ATOM 66 OE1 GLN A 5 25.883 25.891 20.506 1.00 0.00 O ATOM 67 NE2 GLN A 5 26.141 26.043 18.367 1.00 0.00 N ATOM 0 HA GLN A 5 25.618 21.541 17.276 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.217 22.961 19.468 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.886 23.522 17.841 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.437 23.914 18.569 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.930 23.553 20.211 1.00 0.00 H new ATOM 0 HE21 GLN A 5 26.074 25.620 17.441 1.00 0.00 H new ATOM 0 HE22 GLN A 5 26.482 26.999 18.467 1.00 0.00 H new ATOM 76 N PRO A 6 28.080 20.705 17.528 1.00 0.00 N ATOM 77 CA PRO A 6 29.184 19.707 17.418 1.00 0.00 C ATOM 78 C PRO A 6 30.039 19.617 18.680 1.00 0.00 C ATOM 79 O PRO A 6 30.361 18.558 19.191 1.00 0.00 O ATOM 80 CB PRO A 6 30.022 20.152 16.221 1.00 0.00 C ATOM 81 CG PRO A 6 29.339 21.380 15.586 1.00 0.00 C ATOM 82 CD PRO A 6 28.231 21.820 16.546 1.00 0.00 C ATOM 0 HA PRO A 6 28.774 18.705 17.289 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.035 20.401 16.537 1.00 0.00 H new ATOM 0 HB3 PRO A 6 30.105 19.344 15.494 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.058 22.185 15.432 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.926 21.130 14.609 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.495 22.751 17.048 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.298 22.000 16.011 1.00 0.00 H new ATOM 90 N TRP A 7 30.364 20.796 19.098 1.00 0.00 N ATOM 91 CA TRP A 7 31.197 21.002 20.313 1.00 0.00 C ATOM 92 C TRP A 7 30.248 21.109 21.504 1.00 0.00 C ATOM 93 O TRP A 7 29.323 21.894 21.501 1.00 0.00 O ATOM 94 CB TRP A 7 32.037 22.303 20.124 1.00 0.00 C ATOM 95 CG TRP A 7 31.347 23.320 19.207 1.00 0.00 C ATOM 96 CD1 TRP A 7 31.497 23.335 17.867 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.520 24.321 19.569 1.00 0.00 C ATOM 98 NE1 TRP A 7 30.748 24.354 17.480 1.00 0.00 N ATOM 99 CE2 TRP A 7 30.114 25.019 18.435 1.00 0.00 C ATOM 100 CE3 TRP A 7 30.063 24.720 20.824 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.257 26.109 18.554 1.00 0.00 C ATOM 102 CZ3 TRP A 7 29.204 25.814 20.940 1.00 0.00 C ATOM 103 CH2 TRP A 7 28.800 26.512 19.807 1.00 0.00 C ATOM 0 H TRP A 7 30.079 21.659 18.635 1.00 0.00 H new ATOM 0 HA TRP A 7 31.890 20.178 20.483 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.217 22.760 21.097 1.00 0.00 H new ATOM 0 HB3 TRP A 7 33.011 22.045 19.708 1.00 0.00 H new ATOM 0 HD1 TRP A 7 32.089 22.671 17.254 1.00 0.00 H new ATOM 0 HE1 TRP A 7 30.663 24.615 16.498 1.00 0.00 H new ATOM 0 HE3 TRP A 7 30.374 24.182 21.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.944 26.645 17.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 28.851 26.120 21.914 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.137 27.360 19.898 1.00 0.00 H new