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 2.120 0.623 0.942 1.00 31.22 N ATOM 2 CA GLY A 1 2.031 0.445 -0.495 1.00 74.23 C ATOM 3 C GLY A 1 2.205 1.746 -1.253 1.00 1.24 C ATOM 4 O GLY A 1 1.421 2.681 -1.085 1.00 72.44 O ATOM 0 H1 GLY A 1 1.995 -0.295 1.414 1.00 31.22 H new ATOM 0 H2 GLY A 1 3.052 1.013 1.186 1.00 31.22 H new ATOM 0 H3 GLY A 1 1.377 1.279 1.257 1.00 31.22 H new ATOM 0 HA2 GLY A 1 2.793 -0.265 -0.818 1.00 74.23 H new ATOM 0 HA3 GLY A 1 1.064 0.009 -0.745 1.00 74.23 H new ATOM 8 N CYS A 2 3.237 1.809 -2.087 1.00 42.52 N ATOM 9 CA CYS A 2 3.515 3.006 -2.872 1.00 14.52 C ATOM 10 C CYS A 2 4.106 2.641 -4.230 1.00 42.43 C ATOM 11 O CYS A 2 4.676 1.566 -4.418 1.00 40.45 O ATOM 12 CB CYS A 2 4.475 3.926 -2.115 1.00 42.24 C ATOM 13 SG CYS A 2 3.658 5.307 -1.253 1.00 1.11 S ATOM 0 H CYS A 2 3.895 1.045 -2.237 1.00 42.52 H new ATOM 0 HA CYS A 2 2.573 3.530 -3.035 1.00 14.52 H new ATOM 0 HB2 CYS A 2 5.029 3.334 -1.387 1.00 42.24 H new ATOM 0 HB3 CYS A 2 5.203 4.331 -2.818 1.00 42.24 H new ATOM 18 N PRO A 3 3.969 3.557 -5.201 1.00 12.23 N ATOM 19 CA PRO A 3 3.292 4.840 -4.988 1.00 50.04 C ATOM 20 C PRO A 3 1.774 4.710 -5.044 1.00 14.53 C ATOM 21 O PRO A 3 1.274 3.669 -5.465 1.00 74.42 O ATOM 22 CB PRO A 3 3.797 5.704 -6.147 1.00 25.33 C ATOM 23 CG PRO A 3 3.511 4.902 -7.370 1.00 2.53 C ATOM 24 CD PRO A 3 4.463 3.410 -6.580 1.00 2.40 C ATOM 0 HA PRO A 3 3.506 5.255 -4.003 1.00 50.04 H new ATOM 0 HB2 PRO A 3 3.285 6.666 -6.176 1.00 25.33 H new ATOM 0 HB3 PRO A 3 4.863 5.912 -6.050 1.00 25.33 H new ATOM 0 HG2 PRO A 3 2.454 4.723 -7.568 1.00 2.53 H new ATOM 0 HG3 PRO A 3 3.946 5.292 -8.290 1.00 2.53 H new ATOM 0 HD2 PRO A 3 4.198 2.452 -7.027 1.00 2.40 H new ATOM 0 HD3 PRO A 3 5.546 3.508 -6.656 1.00 2.40 H new HETATM 32 N DTR A 4 1.081 5.758 -4.623 1.00 0.55 N HETATM 33 CA DTR A 4 -0.372 5.748 -4.630 1.00 61.54 C HETATM 34 CB DTR A 4 -0.918 6.386 -5.909 1.00 72.31 C HETATM 35 CG DTR A 4 -0.286 5.846 -7.193 1.00 62.44 C HETATM 36 CD1 DTR A 4 -0.389 4.613 -7.709 1.00 12.01 C HETATM 37 NE1 DTR A 4 0.323 4.495 -8.885 1.00 54.43 N HETATM 38 CE2 DTR A 4 0.917 5.727 -9.136 1.00 73.35 C HETATM 39 CZ2 DTR A 4 1.736 6.117 -10.202 1.00 64.12 C HETATM 40 CH2 DTR A 4 2.191 7.441 -10.185 1.00 62.13 C HETATM 41 CZ3 DTR A 4 1.820 8.283 -9.144 1.00 5.24 C HETATM 42 CE3 DTR A 4 1.002 7.909 -8.071 1.00 61.32 C HETATM 43 CD2 DTR A 4 0.557 6.575 -8.109 1.00 45.54 C HETATM 44 C DTR A 4 -0.857 6.447 -3.359 1.00 21.10 C HETATM 45 O DTR A 4 -1.648 7.390 -3.394 1.00 62.21 O HETATM 0 HZ3 DTR A 4 2.192 9.307 -9.164 1.00 5.24 H new HETATM 0 HZ2 DTR A 4 2.005 5.427 -11.002 1.00 64.12 H new HETATM 0 HH2 DTR A 4 2.833 7.809 -10.985 1.00 62.13 H new HETATM 0 HE3 DTR A 4 0.731 8.597 -7.270 1.00 61.32 H new HETATM 0 HE1 DTR A 4 0.400 3.658 -9.464 1.00 54.43 H new HETATM 0 HD1 DTR A 4 -0.963 3.805 -7.256 1.00 12.01 H new HETATM 0 HB3 DTR A 4 -1.995 6.226 -5.951 1.00 72.31 H new HETATM 0 HB2 DTR A 4 -0.758 7.463 -5.862 1.00 72.31 H new HETATM 0 HA DTR A 4 -0.750 4.726 -4.630 1.00 61.54 H new ATOM 56 N ASP A 5 -0.361 5.960 -2.227 1.00 14.24 N ATOM 57 CA ASP A 5 -0.726 6.519 -0.930 1.00 4.31 C ATOM 58 C ASP A 5 -0.521 8.031 -0.913 1.00 75.02 C ATOM 59 O ASP A 5 0.216 8.591 -1.725 1.00 13.54 O ATOM 60 CB ASP A 5 0.101 5.868 0.180 1.00 13.34 C ATOM 61 CG ASP A 5 -0.716 4.909 1.023 1.00 13.15 C ATOM 62 OD1 ASP A 5 -1.298 3.964 0.451 1.00 51.31 O ATOM 63 OD2 ASP A 5 -0.775 5.104 2.256 1.00 63.31 O ATOM 0 H ASP A 5 0.294 5.180 -2.181 1.00 14.24 H new ATOM 0 HA ASP A 5 -1.782 6.311 -0.756 1.00 4.31 H new ATOM 0 HB2 ASP A 5 0.941 5.333 -0.263 1.00 13.34 H new ATOM 0 HB3 ASP A 5 0.519 6.644 0.820 1.00 13.34 H new ATOM 68 N PRO A 6 -1.190 8.708 0.032 1.00 50.31 N ATOM 69 CA PRO A 6 -1.099 10.164 0.177 1.00 45.23 C ATOM 70 C PRO A 6 0.342 10.643 0.320 1.00 1.05 C ATOM 71 O PRO A 6 0.645 11.811 0.076 1.00 61.35 O ATOM 72 CB PRO A 6 -1.885 10.443 1.460 1.00 53.23 C ATOM 73 CG PRO A 6 -1.995 9.119 2.132 1.00 31.44 C ATOM 74 CD PRO A 6 -2.086 8.105 1.032 1.00 14.03 C ATOM 0 HA PRO A 6 -1.487 10.686 -0.698 1.00 45.23 H new ATOM 0 HB2 PRO A 6 -1.368 11.166 2.092 1.00 53.23 H new ATOM 0 HB3 PRO A 6 -2.868 10.858 1.239 1.00 53.23 H new ATOM 0 HG2 PRO A 6 -1.129 8.930 2.766 1.00 31.44 H new ATOM 0 HG3 PRO A 6 -2.875 9.079 2.774 1.00 31.44 H new ATOM 0 HD2 PRO A 6 -1.748 7.119 1.349 1.00 14.03 H new ATOM 0 HD3 PRO A 6 -3.104 7.989 0.659 1.00 14.03 H new ATOM 82 N TRP A 7 1.225 9.735 0.718 1.00 23.42 N ATOM 83 CA TRP A 7 2.635 10.065 0.894 1.00 40.21 C ATOM 84 C TRP A 7 3.431 9.744 -0.366 1.00 53.14 C ATOM 85 O TRP A 7 4.649 9.569 -0.316 1.00 55.00 O ATOM 86 CB TRP A 7 3.214 9.302 2.086 1.00 23.30 C ATOM 87 CG TRP A 7 2.967 9.977 3.401 1.00 73.10 C ATOM 88 CD1 TRP A 7 3.646 11.045 3.915 1.00 72.43 C ATOM 89 CD2 TRP A 7 1.971 9.628 4.369 1.00 3.42 C ATOM 90 NE1 TRP A 7 3.132 11.381 5.144 1.00 24.11 N ATOM 91 CE2 TRP A 7 2.104 10.528 5.445 1.00 32.22 C ATOM 92 CE3 TRP A 7 0.980 8.646 4.431 1.00 33.32 C ATOM 93 CZ2 TRP A 7 1.283 10.471 6.568 1.00 34.11 C ATOM 94 CZ3 TRP A 7 0.166 8.590 5.546 1.00 13.35 C ATOM 95 CH2 TRP A 7 0.320 9.499 6.602 1.00 23.43 C ATOM 0 H TRP A 7 0.990 8.764 0.925 1.00 23.42 H new ATOM 0 HA TRP A 7 2.710 11.135 1.086 1.00 40.21 H new ATOM 0 HB2 TRP A 7 2.782 8.302 2.112 1.00 23.30 H new ATOM 0 HB3 TRP A 7 4.288 9.181 1.944 1.00 23.30 H new ATOM 0 HD1 TRP A 7 4.466 11.551 3.427 1.00 72.43 H new ATOM 0 HE1 TRP A 7 3.463 12.143 5.736 1.00 24.11 H new ATOM 0 HE3 TRP A 7 0.852 7.943 3.622 1.00 33.32 H new ATOM 0 HZ2 TRP A 7 1.402 11.169 7.383 1.00 34.11 H new ATOM 0 HZ3 TRP A 7 -0.602 7.833 5.605 1.00 13.35 H new ATOM 0 HH2 TRP A 7 -0.334 9.431 7.459 1.00 23.43 H new ATOM 106 N CYS A 8 2.736 9.668 -1.496 1.00 53.24 N ATOM 107 CA CYS A 8 3.377 9.368 -2.771 1.00 22.14 C ATOM 108 C CYS A 8 2.648 10.055 -3.922 1.00 22.31 C ATOM 109 O CYS A 8 1.858 9.430 -4.630 1.00 22.23 O ATOM 110 CB CYS A 8 3.412 7.856 -3.004 1.00 42.21 C ATOM 111 SG CYS A 8 4.670 6.981 -2.019 1.00 34.41 S ATOM 0 H CYS A 8 1.728 9.810 -1.555 1.00 53.24 H new ATOM 0 HA CYS A 8 4.398 9.747 -2.734 1.00 22.14 H new ATOM 0 HB2 CYS A 8 2.431 7.441 -2.773 1.00 42.21 H new ATOM 0 HB3 CYS A 8 3.597 7.666 -4.061 1.00 42.21 H new TER 116 CYS A 8