USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, 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 Single : A 1 GLY N :NH3+ -132:sc= 0.0744 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.392 -1.015 0.488 1.00 62.31 N ATOM 2 CA GLY A 1 2.262 -0.933 -0.671 1.00 75.12 C ATOM 3 C GLY A 1 1.867 -1.909 -1.762 1.00 23.21 C ATOM 4 O GLY A 1 0.753 -2.433 -1.763 1.00 70.25 O ATOM 0 H1 GLY A 1 1.094 -0.058 0.767 1.00 62.31 H new ATOM 0 H2 GLY A 1 0.554 -1.584 0.253 1.00 62.31 H new ATOM 0 H3 GLY A 1 1.904 -1.461 1.276 1.00 62.31 H new ATOM 0 HA2 GLY A 1 2.238 0.081 -1.069 1.00 75.12 H new ATOM 0 HA3 GLY A 1 3.289 -1.131 -0.365 1.00 75.12 H new ATOM 8 N CYS A 2 2.782 -2.154 -2.694 1.00 3.41 N ATOM 9 CA CYS A 2 2.525 -3.071 -3.797 1.00 72.30 C ATOM 10 C CYS A 2 3.409 -4.311 -3.691 1.00 55.20 C ATOM 11 O CYS A 2 4.485 -4.287 -3.093 1.00 73.34 O ATOM 12 CB CYS A 2 2.766 -2.372 -5.136 1.00 63.44 C ATOM 13 SG CYS A 2 2.027 -0.711 -5.252 1.00 62.43 S ATOM 0 H CYS A 2 3.709 -1.729 -2.707 1.00 3.41 H new ATOM 0 HA CYS A 2 1.482 -3.384 -3.741 1.00 72.30 H new ATOM 0 HB2 CYS A 2 3.840 -2.293 -5.304 1.00 63.44 H new ATOM 0 HB3 CYS A 2 2.363 -2.994 -5.936 1.00 63.44 H new ATOM 18 N PRO A 3 2.945 -5.421 -4.285 1.00 12.51 N ATOM 19 CA PRO A 3 3.677 -6.690 -4.272 1.00 63.31 C ATOM 20 C PRO A 3 4.938 -6.641 -5.128 1.00 50.25 C ATOM 21 O PRO A 3 4.832 -6.593 -6.353 1.00 0.20 O ATOM 22 CB PRO A 3 2.672 -7.685 -4.857 1.00 61.52 C ATOM 23 CG PRO A 3 1.765 -6.857 -5.699 1.00 53.42 C ATOM 24 CD PRO A 3 1.670 -5.521 -5.015 1.00 10.10 C ATOM 0 HA PRO A 3 4.023 -6.951 -3.272 1.00 63.31 H new ATOM 0 HB2 PRO A 3 3.172 -8.451 -5.449 1.00 61.52 H new ATOM 0 HB3 PRO A 3 2.121 -8.200 -4.070 1.00 61.52 H new ATOM 0 HG2 PRO A 3 2.159 -6.751 -6.710 1.00 53.42 H new ATOM 0 HG3 PRO A 3 0.783 -7.321 -5.787 1.00 53.42 H new ATOM 0 HD2 PRO A 3 1.553 -4.709 -5.733 1.00 10.10 H new ATOM 0 HD3 PRO A 3 0.816 -5.475 -4.340 1.00 10.10 H new HETATM 32 N DTR A 4 6.090 -6.654 -4.475 1.00 4.11 N HETATM 33 CA DTR A 4 7.356 -6.611 -5.188 1.00 13.31 C HETATM 34 CB DTR A 4 8.328 -7.658 -4.642 1.00 65.04 C HETATM 35 CG DTR A 4 7.742 -9.069 -4.559 1.00 51.31 C HETATM 36 CD1 DTR A 4 7.046 -9.729 -5.494 1.00 60.44 C HETATM 37 NE1 DTR A 4 6.680 -10.986 -5.058 1.00 73.54 N HETATM 38 CE2 DTR A 4 7.171 -11.138 -3.767 1.00 12.01 C HETATM 39 CZ2 DTR A 4 7.064 -12.231 -2.898 1.00 50.41 C HETATM 40 CH2 DTR A 4 7.669 -12.089 -1.643 1.00 74.43 C HETATM 41 CZ3 DTR A 4 8.328 -10.908 -1.325 1.00 54.43 C HETATM 42 CE3 DTR A 4 8.443 -9.807 -2.182 1.00 42.52 C HETATM 43 CD2 DTR A 4 7.829 -9.971 -3.436 1.00 51.01 C HETATM 44 C DTR A 4 7.901 -5.184 -5.098 1.00 32.04 C HETATM 45 O DTR A 4 9.105 -4.939 -5.177 1.00 72.32 O HETATM 0 HZ3 DTR A 4 8.788 -10.833 -0.339 1.00 54.43 H new HETATM 0 HZ2 DTR A 4 6.539 -13.142 -3.183 1.00 50.41 H new HETATM 0 HH2 DTR A 4 7.623 -12.902 -0.918 1.00 74.43 H new HETATM 0 HE3 DTR A 4 8.967 -8.894 -1.899 1.00 42.52 H new HETATM 0 HE1 DTR A 4 6.147 -11.677 -5.586 1.00 73.54 H new HETATM 0 HD1 DTR A 4 6.800 -9.324 -6.476 1.00 60.44 H new HETATM 0 HB3 DTR A 4 9.215 -7.681 -5.276 1.00 65.04 H new HETATM 0 HB2 DTR A 4 8.654 -7.352 -3.648 1.00 65.04 H new HETATM 0 HA DTR A 4 7.216 -6.864 -6.239 1.00 13.31 H new HETATM 0 H DTR A 4 5.952 -7.327 -3.721 1.00 4.11 H new ATOM 56 N ASP A 5 6.981 -4.241 -4.928 1.00 74.14 N ATOM 57 CA ASP A 5 7.340 -2.832 -4.823 1.00 4.23 C ATOM 58 C ASP A 5 6.694 -2.196 -3.596 1.00 22.54 C ATOM 59 O ASP A 5 5.684 -1.498 -3.687 1.00 23.32 O ATOM 60 CB ASP A 5 6.917 -2.079 -6.085 1.00 35.21 C ATOM 61 CG ASP A 5 7.848 -2.336 -7.253 1.00 23.52 C ATOM 62 OD1 ASP A 5 8.997 -2.765 -7.013 1.00 34.51 O ATOM 63 OD2 ASP A 5 7.429 -2.110 -8.407 1.00 1.31 O ATOM 0 H ASP A 5 5.980 -4.427 -4.860 1.00 74.14 H new ATOM 0 HA ASP A 5 8.423 -2.767 -4.717 1.00 4.23 H new ATOM 0 HB2 ASP A 5 5.905 -2.376 -6.359 1.00 35.21 H new ATOM 0 HB3 ASP A 5 6.890 -1.010 -5.874 1.00 35.21 H new ATOM 68 N PRO A 6 7.288 -2.444 -2.419 1.00 3.33 N ATOM 69 CA PRO A 6 6.787 -1.906 -1.151 1.00 3.45 C ATOM 70 C PRO A 6 6.983 -0.397 -1.043 1.00 74.14 C ATOM 71 O PRO A 6 6.481 0.239 -0.117 1.00 34.35 O ATOM 72 CB PRO A 6 7.632 -2.630 -0.099 1.00 71.24 C ATOM 73 CG PRO A 6 8.889 -2.996 -0.810 1.00 2.30 C ATOM 74 CD PRO A 6 8.495 -3.267 -2.236 1.00 22.35 C ATOM 0 HA PRO A 6 5.714 -2.063 -1.038 1.00 3.45 H new ATOM 0 HB2 PRO A 6 7.834 -1.987 0.757 1.00 71.24 H new ATOM 0 HB3 PRO A 6 7.120 -3.514 0.280 1.00 71.24 H new ATOM 0 HG2 PRO A 6 9.619 -2.188 -0.754 1.00 2.30 H new ATOM 0 HG3 PRO A 6 9.351 -3.874 -0.359 1.00 2.30 H new ATOM 0 HD2 PRO A 6 9.284 -2.983 -2.932 1.00 22.35 H new ATOM 0 HD3 PRO A 6 8.289 -4.324 -2.402 1.00 22.35 H new ATOM 82 N TRP A 7 7.714 0.169 -1.997 1.00 32.04 N ATOM 83 CA TRP A 7 7.975 1.604 -2.009 1.00 34.02 C ATOM 84 C TRP A 7 7.248 2.279 -3.167 1.00 1.44 C ATOM 85 O TRP A 7 7.553 3.418 -3.525 1.00 30.54 O ATOM 86 CB TRP A 7 9.478 1.869 -2.109 1.00 53.15 C ATOM 87 CG TRP A 7 9.915 3.098 -1.371 1.00 31.21 C ATOM 88 CD1 TRP A 7 10.158 4.331 -1.904 1.00 41.41 C ATOM 89 CD2 TRP A 7 10.162 3.210 0.035 1.00 44.13 C ATOM 90 NE1 TRP A 7 10.542 5.204 -0.914 1.00 70.14 N ATOM 91 CE2 TRP A 7 10.552 4.541 0.284 1.00 33.22 C ATOM 92 CE3 TRP A 7 10.091 2.317 1.107 1.00 2.02 C ATOM 93 CZ2 TRP A 7 10.869 4.996 1.561 1.00 11.30 C ATOM 94 CZ3 TRP A 7 10.407 2.771 2.374 1.00 73.42 C ATOM 95 CH2 TRP A 7 10.791 4.100 2.592 1.00 12.34 C ATOM 0 H TRP A 7 8.136 -0.343 -2.771 1.00 32.04 H new ATOM 0 HA TRP A 7 7.601 2.025 -1.075 1.00 34.02 H new ATOM 0 HB2 TRP A 7 10.018 1.007 -1.717 1.00 53.15 H new ATOM 0 HB3 TRP A 7 9.753 1.967 -3.159 1.00 53.15 H new ATOM 0 HD1 TRP A 7 10.063 4.584 -2.950 1.00 41.41 H new ATOM 0 HE1 TRP A 7 10.781 6.186 -1.050 1.00 70.14 H new ATOM 0 HE3 TRP A 7 9.795 1.291 0.949 1.00 2.02 H new ATOM 0 HZ2 TRP A 7 11.166 6.020 1.732 1.00 11.30 H new ATOM 0 HZ3 TRP A 7 10.357 2.089 3.210 1.00 73.42 H new ATOM 0 HH2 TRP A 7 11.030 4.424 3.594 1.00 12.34 H new ATOM 106 N CYS A 8 6.286 1.572 -3.749 1.00 52.00 N ATOM 107 CA CYS A 8 5.515 2.103 -4.867 1.00 44.00 C ATOM 108 C CYS A 8 4.690 3.312 -4.434 1.00 25.41 C ATOM 109 O CYS A 8 4.523 4.266 -5.194 1.00 23.51 O ATOM 110 CB CYS A 8 4.596 1.022 -5.439 1.00 14.43 C ATOM 111 SG CYS A 8 3.184 0.603 -4.366 1.00 5.13 S ATOM 0 H CYS A 8 6.021 0.629 -3.465 1.00 52.00 H new ATOM 0 HA CYS A 8 6.215 2.421 -5.640 1.00 44.00 H new ATOM 0 HB2 CYS A 8 4.218 1.356 -6.405 1.00 14.43 H new ATOM 0 HB3 CYS A 8 5.182 0.121 -5.620 1.00 14.43 H new TER 116 CYS A 8