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= -0.838 X(o=-0.84,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 50 N GLN A 5 23.509 21.592 20.628 1.00 0.00 N ATOM 51 CA GLN A 5 24.817 22.027 20.058 1.00 0.00 C ATOM 52 C GLN A 5 25.006 21.164 18.835 1.00 0.00 C ATOM 53 O GLN A 5 25.229 19.982 18.970 1.00 0.00 O ATOM 54 CB GLN A 5 26.013 21.754 20.961 1.00 0.00 C ATOM 55 CG GLN A 5 26.074 22.772 22.074 1.00 0.00 C ATOM 56 CD GLN A 5 24.840 22.739 22.972 1.00 0.00 C ATOM 57 OE1 GLN A 5 24.227 23.749 23.243 1.00 0.00 O ATOM 58 NE2 GLN A 5 24.432 21.611 23.465 1.00 0.00 N ATOM 0 HA GLN A 5 24.782 23.103 19.888 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.939 20.751 21.381 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.933 21.788 20.377 1.00 0.00 H new ATOM 0 HG2 GLN A 5 26.963 22.590 22.678 1.00 0.00 H new ATOM 0 HG3 GLN A 5 26.179 23.768 21.644 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.933 20.749 23.250 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.610 21.586 24.068 1.00 0.00 H new ATOM 67 N PRO A 6 24.928 21.725 17.665 1.00 0.00 N ATOM 68 CA PRO A 6 24.908 20.897 16.452 1.00 0.00 C ATOM 69 C PRO A 6 26.300 20.336 16.166 1.00 0.00 C ATOM 70 O PRO A 6 26.541 19.779 15.116 1.00 0.00 O ATOM 71 CB PRO A 6 24.362 21.831 15.359 1.00 0.00 C ATOM 72 CG PRO A 6 24.366 23.293 15.951 1.00 0.00 C ATOM 73 CD PRO A 6 24.852 23.185 17.416 1.00 0.00 C ATOM 0 HA PRO A 6 24.279 20.010 16.532 1.00 0.00 H new ATOM 0 HB2 PRO A 6 24.980 21.777 14.463 1.00 0.00 H new ATOM 0 HB3 PRO A 6 23.354 21.536 15.069 1.00 0.00 H new ATOM 0 HG2 PRO A 6 25.024 23.942 15.373 1.00 0.00 H new ATOM 0 HG3 PRO A 6 23.368 23.730 15.907 1.00 0.00 H new ATOM 0 HD2 PRO A 6 25.822 23.663 17.550 1.00 0.00 H new ATOM 0 HD3 PRO A 6 24.159 23.671 18.103 1.00 0.00 H new ATOM 81 N TRP A 7 27.186 20.511 17.111 1.00 0.00 N ATOM 82 CA TRP A 7 28.558 19.988 16.924 1.00 0.00 C ATOM 83 C TRP A 7 28.736 18.834 17.909 1.00 0.00 C ATOM 84 O TRP A 7 29.739 18.150 17.865 1.00 0.00 O ATOM 85 CB TRP A 7 29.566 21.118 17.213 1.00 0.00 C ATOM 86 CG TRP A 7 29.826 21.307 18.707 1.00 0.00 C ATOM 87 CD1 TRP A 7 30.618 20.504 19.442 1.00 0.00 C ATOM 88 CD2 TRP A 7 29.364 22.281 19.505 1.00 0.00 C ATOM 89 NE1 TRP A 7 30.585 21.051 20.643 1.00 0.00 N ATOM 90 CE2 TRP A 7 29.858 22.138 20.796 1.00 0.00 C ATOM 91 CE3 TRP A 7 28.521 23.319 19.181 1.00 0.00 C ATOM 92 CZ2 TRP A 7 29.499 23.067 21.768 1.00 0.00 C ATOM 93 CZ3 TRP A 7 28.156 24.253 20.153 1.00 0.00 C ATOM 94 CH2 TRP A 7 28.651 24.124 21.447 1.00 0.00 C ATOM 0 H TRP A 7 27.015 20.990 17.995 1.00 0.00 H new ATOM 0 HA TRP A 7 28.724 19.636 15.906 1.00 0.00 H new ATOM 0 HB2 TRP A 7 30.507 20.898 16.709 1.00 0.00 H new ATOM 0 HB3 TRP A 7 29.190 22.051 16.793 1.00 0.00 H new ATOM 0 HD1 TRP A 7 31.153 19.621 19.124 1.00 0.00 H new ATOM 0 HE1 TRP A 7 31.103 20.647 21.423 1.00 0.00 H new ATOM 0 HE3 TRP A 7 28.141 23.412 18.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.879 22.968 22.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 27.495 25.069 19.902 1.00 0.00 H new ATOM 0 HH2 TRP A 7 28.377 24.845 22.203 1.00 0.00 H new