USER MOD reduce.3.24.130724 H: found=0, std=0, add=50, rem=0, adj=1 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+ -133:sc= 0.0166 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.080 -0.641 -0.610 1.00 45.24 N ATOM 2 CA GLY A 1 2.358 0.045 -0.549 1.00 30.13 C ATOM 3 C GLY A 1 2.385 1.297 -1.402 1.00 45.41 C ATOM 4 O GLY A 1 1.375 1.988 -1.537 1.00 2.54 O ATOM 0 H1 GLY A 1 0.772 -0.887 0.352 1.00 45.24 H new ATOM 0 H2 GLY A 1 0.373 -0.019 -1.052 1.00 45.24 H new ATOM 0 H3 GLY A 1 1.178 -1.509 -1.174 1.00 45.24 H new ATOM 0 HA2 GLY A 1 2.576 0.309 0.486 1.00 30.13 H new ATOM 0 HA3 GLY A 1 3.146 -0.632 -0.878 1.00 30.13 H new ATOM 8 N CYS A 2 3.545 1.593 -1.979 1.00 63.35 N ATOM 9 CA CYS A 2 3.702 2.772 -2.823 1.00 21.53 C ATOM 10 C CYS A 2 4.248 2.390 -4.196 1.00 34.43 C ATOM 11 O CYS A 2 4.875 1.345 -4.373 1.00 41.35 O ATOM 12 CB CYS A 2 4.636 3.782 -2.154 1.00 11.21 C ATOM 13 SG CYS A 2 3.773 5.141 -1.302 1.00 12.34 S ATOM 0 H CYS A 2 4.391 1.032 -1.877 1.00 63.35 H new ATOM 0 HA CYS A 2 2.720 3.227 -2.956 1.00 21.53 H new ATOM 0 HB2 CYS A 2 5.265 3.258 -1.435 1.00 11.21 H new ATOM 0 HB3 CYS A 2 5.299 4.204 -2.910 1.00 11.21 H new ATOM 18 N PRO A 3 4.004 3.255 -5.191 1.00 13.21 N ATOM 19 CA PRO A 3 3.257 4.501 -4.991 1.00 45.03 C ATOM 20 C PRO A 3 1.750 4.274 -4.953 1.00 1.01 C ATOM 21 O PRO A 3 1.292 3.204 -5.351 1.00 25.12 O ATOM 22 CB PRO A 3 3.640 5.343 -6.211 1.00 5.23 C ATOM 23 CG PRO A 3 5.092 5.075 -6.415 1.00 54.35 C ATOM 24 CD PRO A 3 4.437 3.084 -6.588 1.00 3.13 C ATOM 0 HA PRO A 3 3.497 4.972 -4.038 1.00 45.03 H new ATOM 0 HB2 PRO A 3 3.058 5.058 -7.087 1.00 5.23 H new ATOM 0 HB3 PRO A 3 3.454 6.402 -6.035 1.00 5.23 H new ATOM 0 HG2 PRO A 3 5.547 5.515 -7.302 1.00 54.35 H new ATOM 0 HG3 PRO A 3 5.750 5.299 -5.575 1.00 54.35 H new ATOM 0 HD2 PRO A 3 3.647 2.900 -7.316 1.00 3.13 H new ATOM 0 HD3 PRO A 3 5.212 2.337 -6.762 1.00 3.13 H new HETATM 32 N DTR A 4 1.019 5.273 -4.481 1.00 5.42 N HETATM 33 CA DTR A 4 -0.427 5.169 -4.398 1.00 74.22 C HETATM 34 CB DTR A 4 -1.084 5.590 -5.715 1.00 23.25 C HETATM 35 CG DTR A 4 -0.472 6.844 -6.342 1.00 65.20 C HETATM 36 CD1 DTR A 4 -0.577 8.112 -5.922 1.00 62.11 C HETATM 37 NE1 DTR A 4 0.114 8.977 -6.746 1.00 62.43 N HETATM 38 CE2 DTR A 4 0.696 8.215 -7.753 1.00 53.35 C HETATM 39 CZ2 DTR A 4 1.493 8.625 -8.829 1.00 22.32 C HETATM 40 CH2 DTR A 4 1.940 7.617 -9.692 1.00 30.34 C HETATM 41 CZ3 DTR A 4 1.583 6.295 -9.450 1.00 2.20 C HETATM 42 CE3 DTR A 4 0.787 5.870 -8.380 1.00 71.40 C HETATM 43 CD2 DTR A 4 0.350 6.899 -7.527 1.00 61.43 C HETATM 44 C DTR A 4 -0.894 6.003 -3.204 1.00 13.22 C HETATM 45 O DTR A 4 -1.715 6.913 -3.324 1.00 71.13 O HETATM 0 HZ3 DTR A 4 1.949 5.536 -10.142 1.00 2.20 H new HETATM 0 HZ2 DTR A 4 1.751 9.672 -8.986 1.00 22.32 H new HETATM 0 HH2 DTR A 4 2.565 7.867 -10.549 1.00 30.34 H new HETATM 0 HE3 DTR A 4 0.526 4.824 -8.220 1.00 71.40 H new HETATM 0 HE1 DTR A 4 0.185 9.989 -6.637 1.00 62.43 H new HETATM 0 HD1 DTR A 4 -1.138 8.422 -5.040 1.00 62.11 H new HETATM 0 HB3 DTR A 4 -1.009 4.767 -6.426 1.00 23.25 H new HETATM 0 HB2 DTR A 4 -2.146 5.765 -5.540 1.00 23.25 H new HETATM 0 HA DTR A 4 -0.730 4.134 -4.239 1.00 74.22 H new ATOM 56 N ASP A 5 -0.349 5.671 -2.039 1.00 61.31 N ATOM 57 CA ASP A 5 -0.690 6.372 -0.807 1.00 10.21 C ATOM 58 C ASP A 5 -0.532 7.880 -0.978 1.00 63.23 C ATOM 59 O ASP A 5 0.162 8.358 -1.876 1.00 61.32 O ATOM 60 CB ASP A 5 0.189 5.882 0.344 1.00 4.14 C ATOM 61 CG ASP A 5 -0.454 4.752 1.124 1.00 41.11 C ATOM 62 OD1 ASP A 5 -0.935 3.791 0.488 1.00 65.51 O ATOM 63 OD2 ASP A 5 -0.476 4.829 2.370 1.00 60.21 O ATOM 0 H ASP A 5 0.331 4.920 -1.922 1.00 61.31 H new ATOM 0 HA ASP A 5 -1.733 6.158 -0.573 1.00 10.21 H new ATOM 0 HB2 ASP A 5 1.147 5.547 -0.052 1.00 4.14 H new ATOM 0 HB3 ASP A 5 0.396 6.713 1.018 1.00 4.14 H new ATOM 68 N PRO A 6 -1.190 8.648 -0.098 1.00 55.22 N ATOM 69 CA PRO A 6 -1.139 10.113 -0.132 1.00 21.22 C ATOM 70 C PRO A 6 0.290 10.643 -0.095 1.00 42.55 C ATOM 71 O PRO A 6 0.550 11.781 -0.487 1.00 13.40 O ATOM 72 CB PRO A 6 -1.894 10.524 1.135 1.00 72.54 C ATOM 73 CG PRO A 6 -1.992 9.274 1.940 1.00 64.23 C ATOM 74 CD PRO A 6 -2.036 8.146 0.998 1.00 50.30 C ATOM 0 HA PRO A 6 -1.568 10.515 -1.050 1.00 21.22 H new ATOM 0 HB2 PRO A 6 -1.360 11.304 1.678 1.00 72.54 H new ATOM 0 HB3 PRO A 6 -2.881 10.920 0.897 1.00 72.54 H new ATOM 0 HG2 PRO A 6 -1.137 9.181 2.610 1.00 64.23 H new ATOM 0 HG3 PRO A 6 -2.886 9.288 2.564 1.00 64.23 H new ATOM 0 HD2 PRO A 6 -1.640 7.230 1.436 1.00 50.30 H new ATOM 0 HD3 PRO A 6 -3.051 7.928 0.666 1.00 50.30 H new ATOM 82 N TRP A 7 1.213 9.813 0.376 1.00 33.31 N ATOM 83 CA TRP A 7 2.616 10.199 0.463 1.00 45.33 C ATOM 84 C TRP A 7 3.383 9.749 -0.776 1.00 74.02 C ATOM 85 O TRP A 7 4.605 9.601 -0.743 1.00 35.41 O ATOM 86 CB TRP A 7 3.255 9.601 1.718 1.00 52.44 C ATOM 87 CG TRP A 7 2.808 10.265 2.985 1.00 31.10 C ATOM 88 CD1 TRP A 7 3.136 11.520 3.413 1.00 31.40 C ATOM 89 CD2 TRP A 7 1.953 9.707 3.989 1.00 41.00 C ATOM 90 NE1 TRP A 7 2.536 11.775 4.623 1.00 44.43 N ATOM 91 CE2 TRP A 7 1.805 10.680 4.997 1.00 33.41 C ATOM 92 CE3 TRP A 7 1.297 8.482 4.134 1.00 60.34 C ATOM 93 CZ2 TRP A 7 1.029 10.462 6.132 1.00 15.14 C ATOM 94 CZ3 TRP A 7 0.527 8.267 5.261 1.00 4.21 C ATOM 95 CH2 TRP A 7 0.398 9.253 6.248 1.00 14.31 C ATOM 0 H TRP A 7 1.015 8.868 0.704 1.00 33.31 H new ATOM 0 HA TRP A 7 2.664 11.286 0.522 1.00 45.33 H new ATOM 0 HB2 TRP A 7 3.015 8.539 1.768 1.00 52.44 H new ATOM 0 HB3 TRP A 7 4.339 9.679 1.638 1.00 52.44 H new ATOM 0 HD1 TRP A 7 3.773 12.210 2.879 1.00 31.40 H new ATOM 0 HE1 TRP A 7 2.622 12.640 5.156 1.00 44.43 H new ATOM 0 HE3 TRP A 7 1.390 7.716 3.378 1.00 60.34 H new ATOM 0 HZ2 TRP A 7 0.928 11.220 6.894 1.00 15.14 H new ATOM 0 HZ3 TRP A 7 0.016 7.323 5.383 1.00 4.21 H new ATOM 0 HH2 TRP A 7 -0.211 9.055 7.117 1.00 14.31 H new ATOM 106 N CYS A 8 2.658 9.533 -1.869 1.00 32.02 N ATOM 107 CA CYS A 8 3.269 9.099 -3.119 1.00 41.32 C ATOM 108 C CYS A 8 2.491 9.632 -4.319 1.00 10.43 C ATOM 109 O CYS A 8 2.665 10.783 -4.722 1.00 34.33 O ATOM 110 CB CYS A 8 3.333 7.572 -3.177 1.00 21.31 C ATOM 111 SG CYS A 8 4.656 6.844 -2.158 1.00 31.13 S ATOM 0 H CYS A 8 1.646 9.652 -1.914 1.00 32.02 H new ATOM 0 HA CYS A 8 4.282 9.500 -3.157 1.00 41.32 H new ATOM 0 HB2 CYS A 8 2.375 7.166 -2.853 1.00 21.31 H new ATOM 0 HB3 CYS A 8 3.476 7.264 -4.213 1.00 21.31 H new TER 116 CYS A 8