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= -1.02 X(o=-1,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.476 21.489 20.534 1.00 0.00 N ATOM 51 CA GLN A 5 24.715 21.958 19.855 1.00 0.00 C ATOM 52 C GLN A 5 24.944 21.064 18.660 1.00 0.00 C ATOM 53 O GLN A 5 25.137 19.877 18.823 1.00 0.00 O ATOM 54 CB GLN A 5 25.925 21.849 20.757 1.00 0.00 C ATOM 55 CG GLN A 5 25.893 22.949 21.811 1.00 0.00 C ATOM 56 CD GLN A 5 24.731 22.829 22.777 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.052 23.804 23.064 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.442 21.699 23.331 1.00 0.00 N ATOM 0 HA GLN A 5 24.588 23.004 19.576 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.941 20.872 21.240 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.837 21.928 20.166 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.826 22.929 22.374 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.842 23.917 21.313 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.991 20.868 23.111 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.665 21.637 23.989 1.00 0.00 H new ATOM 67 N PRO A 6 24.924 21.623 17.485 1.00 0.00 N ATOM 68 CA PRO A 6 25.024 20.786 16.276 1.00 0.00 C ATOM 69 C PRO A 6 26.485 20.298 16.062 1.00 0.00 C ATOM 70 O PRO A 6 26.879 19.840 14.993 1.00 0.00 O ATOM 71 CB PRO A 6 24.438 21.662 15.192 1.00 0.00 C ATOM 72 CG PRO A 6 24.490 23.143 15.712 1.00 0.00 C ATOM 73 CD PRO A 6 24.825 23.074 17.213 1.00 0.00 C ATOM 0 HA PRO A 6 24.477 19.844 16.315 1.00 0.00 H new ATOM 0 HB2 PRO A 6 25.004 21.559 14.266 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.412 21.367 14.972 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.245 23.716 15.173 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.535 23.643 15.551 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.759 23.588 17.439 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.049 23.543 17.818 1.00 0.00 H new ATOM 81 N TRP A 7 27.281 20.439 17.098 1.00 0.00 N ATOM 82 CA TRP A 7 28.706 20.016 17.051 1.00 0.00 C ATOM 83 C TRP A 7 28.827 19.015 18.186 1.00 0.00 C ATOM 84 O TRP A 7 29.930 18.579 18.480 1.00 0.00 O ATOM 85 CB TRP A 7 29.609 21.255 17.272 1.00 0.00 C ATOM 86 CG TRP A 7 29.781 21.647 18.754 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.640 21.020 19.600 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.193 22.647 19.400 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.504 21.700 20.715 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.659 22.716 20.705 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.262 23.520 18.935 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.172 23.710 21.558 1.00 0.00 C ATOM 93 CZ3 TRP A 7 27.765 24.515 19.768 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.223 24.623 21.091 1.00 0.00 C ATOM 0 H TRP A 7 26.989 20.839 17.990 1.00 0.00 H new ATOM 0 HA TRP A 7 29.011 19.578 16.101 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.591 21.058 16.842 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.187 22.101 16.729 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.278 20.171 19.404 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.029 21.454 21.554 1.00 0.00 H new ATOM 0 HE3 TRP A 7 27.908 23.441 17.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.528 23.772 22.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.024 25.207 19.397 1.00 0.00 H new ATOM 0 HH2 TRP A 7 27.847 25.401 21.739 1.00 0.00 H new