USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 49 hydrogens (10 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 NoAdj-H: A 4 DTR HN2 : A 4 DTR N : A 3 PRO C :(H bumps) USER MOD NoAdj-H: A 4 DTR H : A 4 DTR N : A 3 PRO C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.102 -0.992 -1.805 1.00 33.31 N ATOM 2 CA GLY A 1 1.942 0.198 -0.990 1.00 23.44 C ATOM 3 C GLY A 1 2.045 1.474 -1.801 1.00 12.14 C ATOM 4 O GLY A 1 1.034 2.108 -2.105 1.00 10.10 O ATOM 0 H1 GLY A 1 2.023 -1.837 -1.204 1.00 33.31 H new ATOM 0 H2 GLY A 1 1.361 -1.015 -2.534 1.00 33.31 H new ATOM 0 H3 GLY A 1 3.036 -0.977 -2.261 1.00 33.31 H new ATOM 0 HA2 GLY A 1 0.973 0.165 -0.491 1.00 23.44 H new ATOM 0 HA3 GLY A 1 2.703 0.205 -0.209 1.00 23.44 H new ATOM 8 N CYS A 2 3.269 1.854 -2.151 1.00 1.12 N ATOM 9 CA CYS A 2 3.501 3.064 -2.930 1.00 2.55 C ATOM 10 C CYS A 2 4.088 2.727 -4.297 1.00 53.13 C ATOM 11 O CYS A 2 4.685 1.670 -4.501 1.00 32.12 O ATOM 12 CB CYS A 2 4.442 4.007 -2.177 1.00 45.32 C ATOM 13 SG CYS A 2 3.594 5.357 -1.295 1.00 24.30 S ATOM 0 H CYS A 2 4.116 1.341 -1.907 1.00 1.12 H new ATOM 0 HA CYS A 2 2.542 3.560 -3.079 1.00 2.55 H new ATOM 0 HB2 CYS A 2 5.022 3.427 -1.459 1.00 45.32 H new ATOM 0 HB3 CYS A 2 5.150 4.438 -2.885 1.00 45.32 H new ATOM 18 N PRO A 3 3.915 3.647 -5.258 1.00 75.33 N ATOM 19 CA PRO A 3 3.205 4.909 -5.028 1.00 31.51 C ATOM 20 C PRO A 3 1.690 4.736 -5.058 1.00 62.32 C ATOM 21 O PRO A 3 1.212 3.704 -5.527 1.00 14.02 O ATOM 22 CB PRO A 3 3.666 5.792 -6.190 1.00 33.10 C ATOM 23 CG PRO A 3 5.114 5.481 -6.351 1.00 74.45 C ATOM 24 CD PRO A 3 4.398 3.525 -6.644 1.00 54.11 C ATOM 0 HA PRO A 3 3.423 5.326 -4.045 1.00 31.51 H new ATOM 0 HB2 PRO A 3 3.110 5.570 -7.101 1.00 33.10 H new ATOM 0 HB3 PRO A 3 3.510 6.848 -5.971 1.00 33.10 H new ATOM 0 HG2 PRO A 3 5.619 5.945 -7.198 1.00 74.45 H new ATOM 0 HG3 PRO A 3 5.745 5.641 -5.477 1.00 74.45 H new ATOM 0 HD2 PRO A 3 3.632 3.404 -7.410 1.00 54.11 H new ATOM 0 HD3 PRO A 3 5.153 2.759 -6.824 1.00 54.11 H new HETATM 32 N DTR A 4 0.977 5.737 -4.564 1.00 52.14 N HETATM 33 CA DTR A 4 -0.475 5.682 -4.542 1.00 60.01 C HETATM 34 CB DTR A 4 -1.066 6.267 -5.826 1.00 44.04 C HETATM 35 CG DTR A 4 -0.490 5.662 -7.108 1.00 71.33 C HETATM 36 CD1 DTR A 4 -0.826 4.506 -7.698 1.00 50.43 C HETATM 37 NE1 DTR A 4 -0.088 4.291 -8.844 1.00 73.44 N HETATM 38 CE2 DTR A 4 0.771 5.373 -8.996 1.00 32.13 C HETATM 39 CZ2 DTR A 4 1.717 5.623 -9.997 1.00 55.42 C HETATM 40 CH2 DTR A 4 2.444 6.814 -9.882 1.00 40.13 C HETATM 41 CZ3 DTR A 4 2.203 7.668 -8.813 1.00 12.24 C HETATM 42 CE3 DTR A 4 1.261 7.432 -7.804 1.00 4.34 C HETATM 43 CD2 DTR A 4 0.543 6.231 -7.940 1.00 0.34 C HETATM 44 C DTR A 4 -0.956 6.402 -3.281 1.00 31.13 C HETATM 45 O DTR A 4 -1.764 7.329 -3.327 1.00 14.41 O HETATM 0 HZ3 DTR A 4 2.788 8.586 -8.756 1.00 12.24 H new HETATM 0 HZ2 DTR A 4 1.879 4.928 -10.821 1.00 55.42 H new HETATM 0 HH2 DTR A 4 3.196 7.070 -10.628 1.00 40.13 H new HETATM 0 HE3 DTR A 4 1.097 8.125 -6.978 1.00 4.34 H new HETATM 0 HE1 DTR A 4 -0.160 3.486 -9.466 1.00 73.44 H new HETATM 0 HD1 DTR A 4 -1.586 3.822 -7.320 1.00 50.43 H new HETATM 0 HB3 DTR A 4 -2.146 6.116 -5.818 1.00 44.04 H new HETATM 0 HB2 DTR A 4 -0.894 7.343 -5.835 1.00 44.04 H new HETATM 0 HA DTR A 4 -0.821 4.649 -4.507 1.00 60.01 H new ATOM 56 N ASP A 5 -0.437 5.951 -2.144 1.00 71.32 N ATOM 57 CA ASP A 5 -0.795 6.533 -0.856 1.00 3.20 C ATOM 58 C ASP A 5 -0.618 8.048 -0.877 1.00 11.31 C ATOM 59 O ASP A 5 0.098 8.603 -1.711 1.00 73.00 O ATOM 60 CB ASP A 5 0.058 5.923 0.258 1.00 53.21 C ATOM 61 CG ASP A 5 -0.656 4.799 0.983 1.00 5.11 C ATOM 62 OD1 ASP A 5 -1.601 4.225 0.404 1.00 74.22 O ATOM 63 OD2 ASP A 5 -0.267 4.493 2.130 1.00 54.03 O ATOM 0 H ASP A 5 0.233 5.184 -2.088 1.00 71.32 H new ATOM 0 HA ASP A 5 -1.844 6.310 -0.663 1.00 3.20 H new ATOM 0 HB2 ASP A 5 0.988 5.545 -0.166 1.00 53.21 H new ATOM 0 HB3 ASP A 5 0.326 6.700 0.973 1.00 53.21 H new ATOM 68 N PRO A 6 -1.286 8.735 0.062 1.00 52.34 N ATOM 69 CA PRO A 6 -1.219 10.196 0.172 1.00 74.54 C ATOM 70 C PRO A 6 0.214 10.703 0.286 1.00 12.32 C ATOM 71 O PRO A 6 0.492 11.871 0.013 1.00 62.35 O ATOM 72 CB PRO A 6 -1.996 10.490 1.458 1.00 44.24 C ATOM 73 CG PRO A 6 -2.267 9.151 2.052 1.00 42.24 C ATOM 74 CD PRO A 6 -2.158 8.139 1.088 1.00 1.30 C ATOM 0 HA PRO A 6 -1.625 10.691 -0.710 1.00 74.54 H new ATOM 0 HB2 PRO A 6 -1.415 11.114 2.137 1.00 44.24 H new ATOM 0 HB3 PRO A 6 -2.922 11.024 1.247 1.00 44.24 H new ATOM 0 HG2 PRO A 6 -1.565 8.961 2.864 1.00 42.24 H new ATOM 0 HG3 PRO A 6 -3.267 9.138 2.486 1.00 42.24 H new ATOM 0 HD2 PRO A 6 -1.723 7.231 1.506 1.00 1.30 H new ATOM 0 HD3 PRO A 6 -3.131 7.867 0.679 1.00 1.30 H new ATOM 82 N TRP A 7 1.119 9.820 0.692 1.00 74.24 N ATOM 83 CA TRP A 7 2.524 10.179 0.842 1.00 41.53 C ATOM 84 C TRP A 7 3.310 9.843 -0.421 1.00 20.03 C ATOM 85 O TRP A 7 4.530 9.677 -0.379 1.00 55.32 O ATOM 86 CB TRP A 7 3.132 9.455 2.044 1.00 73.21 C ATOM 87 CG TRP A 7 2.960 10.197 3.334 1.00 14.43 C ATOM 88 CD1 TRP A 7 3.538 11.385 3.680 1.00 42.22 C ATOM 89 CD2 TRP A 7 2.156 9.800 4.451 1.00 3.40 C ATOM 90 NE1 TRP A 7 3.143 11.750 4.944 1.00 1.52 N ATOM 91 CE2 TRP A 7 2.295 10.795 5.438 1.00 14.54 C ATOM 92 CE3 TRP A 7 1.332 8.702 4.712 1.00 3.52 C ATOM 93 CZ2 TRP A 7 1.640 10.722 6.665 1.00 2.42 C ATOM 94 CZ3 TRP A 7 0.684 8.631 5.930 1.00 13.34 C ATOM 95 CH2 TRP A 7 0.840 9.636 6.894 1.00 12.42 C ATOM 0 H TRP A 7 0.905 8.850 0.923 1.00 74.24 H new ATOM 0 HA TRP A 7 2.582 11.255 1.008 1.00 41.53 H new ATOM 0 HB2 TRP A 7 2.674 8.470 2.136 1.00 73.21 H new ATOM 0 HB3 TRP A 7 4.195 9.296 1.864 1.00 73.21 H new ATOM 0 HD1 TRP A 7 4.207 11.954 3.052 1.00 42.22 H new ATOM 0 HE1 TRP A 7 3.434 12.595 5.435 1.00 1.52 H new ATOM 0 HE3 TRP A 7 1.204 7.923 3.975 1.00 3.52 H new ATOM 0 HZ2 TRP A 7 1.759 11.495 7.409 1.00 2.42 H new ATOM 0 HZ3 TRP A 7 0.046 7.786 6.143 1.00 13.34 H new ATOM 0 HH2 TRP A 7 0.319 9.552 7.836 1.00 12.42 H new ATOM 106 N CYS A 8 2.605 9.743 -1.543 1.00 12.44 N ATOM 107 CA CYS A 8 3.236 9.426 -2.818 1.00 4.33 C ATOM 108 C CYS A 8 2.490 10.087 -3.973 1.00 44.33 C ATOM 109 O CYS A 8 3.058 10.895 -4.710 1.00 35.43 O ATOM 110 CB CYS A 8 3.282 7.911 -3.026 1.00 15.24 C ATOM 111 SG CYS A 8 4.561 7.064 -2.044 1.00 62.02 S ATOM 0 H CYS A 8 1.595 9.877 -1.595 1.00 12.44 H new ATOM 0 HA CYS A 8 4.255 9.814 -2.797 1.00 4.33 H new ATOM 0 HB2 CYS A 8 2.308 7.491 -2.774 1.00 15.24 H new ATOM 0 HB3 CYS A 8 3.455 7.705 -4.082 1.00 15.24 H new TER 116 CYS A 8