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= 0.83 K(o=0.83,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.593 21.251 19.088 1.00 0.00 N ATOM 60 CA GLN A 5 25.861 21.531 18.334 1.00 0.00 C ATOM 61 C GLN A 5 26.968 20.515 18.611 1.00 0.00 C ATOM 62 O GLN A 5 26.861 19.780 19.561 1.00 0.00 O ATOM 63 CB GLN A 5 26.332 22.964 18.708 1.00 0.00 C ATOM 64 CG GLN A 5 25.192 23.995 18.451 1.00 0.00 C ATOM 65 CD GLN A 5 25.773 25.407 18.461 1.00 0.00 C ATOM 66 OE1 GLN A 5 26.560 25.751 19.317 1.00 0.00 O ATOM 67 NE2 GLN A 5 25.443 26.266 17.553 1.00 0.00 N ATOM 0 HA GLN A 5 25.650 21.449 17.268 1.00 0.00 H new ATOM 0 HB2 GLN A 5 26.629 22.994 19.756 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.211 23.230 18.120 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.714 23.793 17.492 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.422 23.901 19.217 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.783 26.005 16.820 1.00 0.00 H new ATOM 0 HE22 GLN A 5 25.842 27.204 17.569 1.00 0.00 H new ATOM 76 N PRO A 6 28.001 20.475 17.795 1.00 0.00 N ATOM 77 CA PRO A 6 29.137 19.533 17.987 1.00 0.00 C ATOM 78 C PRO A 6 30.047 19.862 19.177 1.00 0.00 C ATOM 79 O PRO A 6 30.337 19.041 20.018 1.00 0.00 O ATOM 80 CB PRO A 6 29.929 19.576 16.690 1.00 0.00 C ATOM 81 CG PRO A 6 29.361 20.727 15.816 1.00 0.00 C ATOM 82 CD PRO A 6 28.179 21.337 16.583 1.00 0.00 C ATOM 0 HA PRO A 6 28.741 18.545 18.220 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.987 19.740 16.895 1.00 0.00 H new ATOM 0 HB3 PRO A 6 29.850 18.624 16.164 1.00 0.00 H new ATOM 0 HG2 PRO A 6 30.126 21.480 15.626 1.00 0.00 H new ATOM 0 HG3 PRO A 6 29.037 20.350 14.846 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.384 22.370 16.863 1.00 0.00 H new ATOM 0 HD3 PRO A 6 27.277 21.346 15.971 1.00 0.00 H new ATOM 90 N TRP A 7 30.475 21.086 19.160 1.00 0.00 N ATOM 91 CA TRP A 7 31.380 21.582 20.237 1.00 0.00 C ATOM 92 C TRP A 7 30.773 21.584 21.649 1.00 0.00 C ATOM 93 O TRP A 7 30.307 22.596 22.133 1.00 0.00 O ATOM 94 CB TRP A 7 31.863 23.016 19.845 1.00 0.00 C ATOM 95 CG TRP A 7 30.803 23.737 19.031 1.00 0.00 C ATOM 96 CD1 TRP A 7 29.707 24.232 19.613 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.772 23.987 17.705 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.047 24.767 18.603 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.601 24.677 17.402 1.00 0.00 C ATOM 100 CE3 TRP A 7 31.671 23.674 16.691 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.329 25.054 16.092 1.00 0.00 C ATOM 102 CZ3 TRP A 7 31.402 24.052 15.379 1.00 0.00 C ATOM 103 CH2 TRP A 7 30.230 24.741 15.077 1.00 0.00 C ATOM 0 H TRP A 7 30.239 21.773 18.444 1.00 0.00 H new ATOM 0 HA TRP A 7 32.211 20.879 20.302 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.088 23.588 20.745 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.787 22.949 19.270 1.00 0.00 H new ATOM 0 HD1 TRP A 7 29.429 24.202 20.656 1.00 0.00 H new ATOM 0 HE1 TRP A 7 28.149 25.230 18.741 1.00 0.00 H new ATOM 0 HE3 TRP A 7 32.579 23.137 16.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.420 25.589 15.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 32.103 23.811 14.594 1.00 0.00 H new ATOM 0 HH2 TRP A 7 30.020 25.032 14.058 1.00 0.00 H new