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= 0.116 K(o=0.12,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.701 21.317 19.171 1.00 0.00 N ATOM 60 CA GLN A 5 25.915 21.549 18.314 1.00 0.00 C ATOM 61 C GLN A 5 27.023 20.510 18.449 1.00 0.00 C ATOM 62 O GLN A 5 26.886 19.624 19.248 1.00 0.00 O ATOM 63 CB GLN A 5 26.450 22.961 18.656 1.00 0.00 C ATOM 64 CG GLN A 5 25.345 23.975 19.054 1.00 0.00 C ATOM 65 CD GLN A 5 25.969 25.362 19.024 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.382 25.910 20.031 1.00 0.00 O ATOM 67 NE2 GLN A 5 26.088 25.992 17.901 1.00 0.00 N ATOM 0 HA GLN A 5 25.602 21.459 17.274 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.165 22.879 19.474 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.994 23.351 17.795 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.504 23.917 18.363 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.957 23.750 20.047 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.753 25.564 17.038 1.00 0.00 H new ATOM 0 HE22 GLN A 5 26.517 26.917 17.878 1.00 0.00 H new ATOM 76 N PRO A 6 28.075 20.589 17.650 1.00 0.00 N ATOM 77 CA PRO A 6 29.224 19.647 17.787 1.00 0.00 C ATOM 78 C PRO A 6 30.015 19.949 19.040 1.00 0.00 C ATOM 79 O PRO A 6 30.139 19.140 19.918 1.00 0.00 O ATOM 80 CB PRO A 6 30.064 19.820 16.521 1.00 0.00 C ATOM 81 CG PRO A 6 29.525 21.104 15.802 1.00 0.00 C ATOM 82 CD PRO A 6 28.259 21.555 16.547 1.00 0.00 C ATOM 0 HA PRO A 6 28.893 18.613 17.887 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.120 19.928 16.768 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.975 18.947 15.874 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.277 21.893 15.812 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.300 20.892 14.757 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.371 22.569 16.930 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.395 21.559 15.883 1.00 0.00 H new ATOM 90 N TRP A 7 30.549 21.124 19.096 1.00 0.00 N ATOM 91 CA TRP A 7 31.374 21.528 20.279 1.00 0.00 C ATOM 92 C TRP A 7 30.530 21.474 21.590 1.00 0.00 C ATOM 93 O TRP A 7 29.665 22.305 21.817 1.00 0.00 O ATOM 94 CB TRP A 7 31.932 22.996 20.002 1.00 0.00 C ATOM 95 CG TRP A 7 30.889 24.130 20.147 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.619 24.063 19.655 1.00 0.00 C ATOM 97 CD2 TRP A 7 31.032 25.336 20.765 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.068 25.214 20.004 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.829 26.053 20.670 1.00 0.00 C ATOM 100 CE3 TRP A 7 32.115 25.913 21.421 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.721 27.322 21.223 1.00 0.00 C ATOM 102 CZ3 TRP A 7 32.014 27.185 21.983 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.818 27.884 21.881 1.00 0.00 C ATOM 0 H TRP A 7 30.456 21.837 18.373 1.00 0.00 H new ATOM 0 HA TRP A 7 32.206 20.837 20.417 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.756 23.191 20.688 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.343 23.028 18.993 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.165 23.252 19.104 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.101 25.439 19.768 1.00 0.00 H new ATOM 0 HE3 TRP A 7 33.045 25.369 21.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.794 27.871 21.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 32.859 27.623 22.493 1.00 0.00 H new ATOM 0 HH2 TRP A 7 30.735 28.870 22.314 1.00 0.00 H new