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= 0.924 K(o=0.92,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.563 21.209 18.884 1.00 0.00 N ATOM 60 CA GLN A 5 25.749 21.347 17.984 1.00 0.00 C ATOM 61 C GLN A 5 26.897 20.403 18.349 1.00 0.00 C ATOM 62 O GLN A 5 26.736 19.634 19.279 1.00 0.00 O ATOM 63 CB GLN A 5 26.227 22.828 18.025 1.00 0.00 C ATOM 64 CG GLN A 5 25.171 23.832 18.555 1.00 0.00 C ATOM 65 CD GLN A 5 25.807 25.229 18.668 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.731 25.384 19.463 1.00 0.00 O ATOM 67 NE2 GLN A 5 25.386 26.215 18.001 1.00 0.00 N ATOM 0 HA GLN A 5 25.442 21.065 16.977 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.117 22.892 18.652 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.523 23.129 17.020 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.314 23.864 17.883 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.801 23.509 19.528 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.619 26.093 17.339 1.00 0.00 H new ATOM 0 HE22 GLN A 5 25.813 27.133 18.124 1.00 0.00 H new ATOM 76 N PRO A 6 28.015 20.437 17.662 1.00 0.00 N ATOM 77 CA PRO A 6 29.157 19.538 17.945 1.00 0.00 C ATOM 78 C PRO A 6 29.986 19.860 19.180 1.00 0.00 C ATOM 79 O PRO A 6 30.083 19.082 20.103 1.00 0.00 O ATOM 80 CB PRO A 6 30.019 19.556 16.688 1.00 0.00 C ATOM 81 CG PRO A 6 29.538 20.782 15.839 1.00 0.00 C ATOM 82 CD PRO A 6 28.296 21.346 16.507 1.00 0.00 C ATOM 0 HA PRO A 6 28.755 18.554 18.187 1.00 0.00 H new ATOM 0 HB2 PRO A 6 31.075 19.650 16.942 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.908 18.628 16.127 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.320 21.539 15.783 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.317 20.476 14.816 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.462 22.369 16.844 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.455 21.371 15.814 1.00 0.00 H new ATOM 90 N TRP A 7 30.575 21.017 19.156 1.00 0.00 N ATOM 91 CA TRP A 7 31.429 21.458 20.320 1.00 0.00 C ATOM 92 C TRP A 7 30.742 21.428 21.710 1.00 0.00 C ATOM 93 O TRP A 7 30.123 22.394 22.102 1.00 0.00 O ATOM 94 CB TRP A 7 31.970 22.905 20.032 1.00 0.00 C ATOM 95 CG TRP A 7 31.014 23.797 19.245 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.727 23.951 19.574 1.00 0.00 C ATOM 97 CD2 TRP A 7 31.293 24.546 18.166 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.281 24.796 18.673 1.00 0.00 N ATOM 99 CE2 TRP A 7 30.155 25.219 17.768 1.00 0.00 C ATOM 100 CE3 TRP A 7 32.484 24.717 17.464 1.00 0.00 C ATOM 101 CZ2 TRP A 7 30.202 26.072 16.656 1.00 0.00 C ATOM 102 CZ3 TRP A 7 32.529 25.573 16.354 1.00 0.00 C ATOM 103 CH2 TRP A 7 31.389 26.248 15.956 1.00 0.00 C ATOM 0 H TRP A 7 30.511 21.686 18.388 1.00 0.00 H new ATOM 0 HA TRP A 7 32.231 20.723 20.390 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.198 23.389 20.982 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.907 22.825 19.482 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.184 23.491 20.386 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.311 25.112 18.669 1.00 0.00 H new ATOM 0 HE3 TRP A 7 33.374 24.190 17.775 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 29.311 26.595 16.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 33.453 25.705 15.810 1.00 0.00 H new ATOM 0 HH2 TRP A 7 31.422 26.910 15.103 1.00 0.00 H new