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 K(o=0,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 59 N GLN A 5 24.731 21.190 19.031 1.00 0.00 N ATOM 60 CA GLN A 5 26.011 21.388 18.270 1.00 0.00 C ATOM 61 C GLN A 5 27.132 20.354 18.446 1.00 0.00 C ATOM 62 O GLN A 5 27.149 19.625 19.407 1.00 0.00 O ATOM 63 CB GLN A 5 26.581 22.816 18.634 1.00 0.00 C ATOM 64 CG GLN A 5 25.472 23.868 19.020 1.00 0.00 C ATOM 65 CD GLN A 5 24.814 24.465 17.770 1.00 0.00 C ATOM 66 OE1 GLN A 5 24.884 23.909 16.693 1.00 0.00 O ATOM 67 NE2 GLN A 5 24.170 25.590 17.832 1.00 0.00 N ATOM 0 HA GLN A 5 25.718 21.267 17.227 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.279 22.717 19.466 1.00 0.00 H new ATOM 0 HB3 GLN A 5 27.149 23.197 17.785 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.714 23.390 19.640 1.00 0.00 H new ATOM 0 HG3 GLN A 5 25.915 24.665 19.617 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.091 26.084 18.721 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.742 25.980 16.992 1.00 0.00 H new ATOM 76 N PRO A 6 28.051 20.308 17.498 1.00 0.00 N ATOM 77 CA PRO A 6 29.319 19.526 17.609 1.00 0.00 C ATOM 78 C PRO A 6 30.195 19.749 18.843 1.00 0.00 C ATOM 79 O PRO A 6 30.710 18.815 19.433 1.00 0.00 O ATOM 80 CB PRO A 6 30.102 19.857 16.359 1.00 0.00 C ATOM 81 CG PRO A 6 29.110 20.459 15.345 1.00 0.00 C ATOM 82 CD PRO A 6 27.954 21.022 16.184 1.00 0.00 C ATOM 0 HA PRO A 6 29.034 18.480 17.720 1.00 0.00 H new ATOM 0 HB2 PRO A 6 30.901 20.564 16.582 1.00 0.00 H new ATOM 0 HB3 PRO A 6 30.573 18.962 15.952 1.00 0.00 H new ATOM 0 HG2 PRO A 6 29.582 21.242 14.752 1.00 0.00 H new ATOM 0 HG3 PRO A 6 28.755 19.701 14.647 1.00 0.00 H new ATOM 0 HD2 PRO A 6 28.047 22.100 16.312 1.00 0.00 H new ATOM 0 HD3 PRO A 6 26.992 20.840 15.705 1.00 0.00 H new ATOM 90 N TRP A 7 30.330 20.993 19.163 1.00 0.00 N ATOM 91 CA TRP A 7 31.161 21.368 20.341 1.00 0.00 C ATOM 92 C TRP A 7 30.383 21.448 21.664 1.00 0.00 C ATOM 93 O TRP A 7 29.561 22.316 21.891 1.00 0.00 O ATOM 94 CB TRP A 7 31.874 22.735 20.018 1.00 0.00 C ATOM 95 CG TRP A 7 30.946 23.909 19.711 1.00 0.00 C ATOM 96 CD1 TRP A 7 30.375 24.102 18.510 1.00 0.00 C ATOM 97 CD2 TRP A 7 30.586 24.902 20.546 1.00 0.00 C ATOM 98 NE1 TRP A 7 29.686 25.215 18.680 1.00 0.00 N ATOM 99 CE2 TRP A 7 29.747 25.782 19.876 1.00 0.00 C ATOM 100 CE3 TRP A 7 30.930 25.139 21.875 1.00 0.00 C ATOM 101 CZ2 TRP A 7 29.247 26.904 20.537 1.00 0.00 C ATOM 102 CZ3 TRP A 7 30.430 26.260 22.537 1.00 0.00 C ATOM 103 CH2 TRP A 7 29.586 27.145 21.868 1.00 0.00 C ATOM 0 H TRP A 7 29.903 21.774 18.664 1.00 0.00 H new ATOM 0 HA TRP A 7 31.889 20.573 20.502 1.00 0.00 H new ATOM 0 HB2 TRP A 7 32.503 23.005 20.866 1.00 0.00 H new ATOM 0 HB3 TRP A 7 32.536 22.586 19.165 1.00 0.00 H new ATOM 0 HD1 TRP A 7 30.459 23.494 17.621 1.00 0.00 H new ATOM 0 HE1 TRP A 7 29.132 25.620 17.925 1.00 0.00 H new ATOM 0 HE3 TRP A 7 31.585 24.454 22.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 28.595 27.589 20.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 30.697 26.442 23.568 1.00 0.00 H new ATOM 0 HH2 TRP A 7 29.196 28.013 22.378 1.00 0.00 H new