USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 77 hydrogens (25 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 NLE HN2 : A 4 NLE N : A 3 ACE C :(H bumps) USER MOD NoAdj-H: A 4 NLE H : A 4 NLE N : A 3 ACE C :(H bumps) USER MOD NoAdj-H: A 8 DPN H2 : A 8 DPN N : A 7 PRO C :(H bumps) USER MOD NoAdj-H: A 11 LYS HZ1 : A 11 LYS NZ : A 5 ASP CG :(NH2R) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 3 2.719 -3.755 0.126 1.00 1.42 C HETATM 2 O ACE A 3 2.141 -3.313 -0.865 1.00 25.23 O HETATM 3 CH3 ACE A 3 3.379 -5.119 0.097 1.00 11.32 C HETATM 0 H1 ACE A 3 4.444 -5.012 0.302 1.00 11.32 H new HETATM 0 H2 ACE A 3 2.926 -5.759 0.855 1.00 11.32 H new HETATM 0 H3 ACE A 3 3.242 -5.569 -0.886 1.00 11.32 H new HETATM 7 N NLE A 4 2.800 -3.095 1.280 1.00 24.32 N HETATM 8 CA NLE A 4 2.167 -1.771 1.497 1.00 22.54 C HETATM 9 C NLE A 4 2.996 -0.577 0.932 1.00 51.12 C HETATM 10 O NLE A 4 4.093 -0.265 1.406 1.00 4.44 O HETATM 11 CB NLE A 4 1.805 -1.601 2.992 1.00 51.41 C HETATM 12 CG NLE A 4 2.927 -1.666 4.061 1.00 53.53 C HETATM 13 CD NLE A 4 2.405 -1.535 5.504 1.00 13.25 C HETATM 14 CE NLE A 4 1.937 -0.121 5.880 1.00 21.12 C HETATM 0 HG3 NLE A 4 3.461 -2.611 3.960 1.00 53.53 H new HETATM 0 HG2 NLE A 4 3.648 -0.871 3.870 1.00 53.53 H new HETATM 0 HE3 NLE A 4 2.768 0.577 5.777 1.00 21.12 H new HETATM 0 HE2 NLE A 4 1.125 0.181 5.219 1.00 21.12 H new HETATM 0 HE1 NLE A 4 1.585 -0.116 6.912 1.00 21.12 H new HETATM 0 HD3 NLE A 4 1.576 -2.229 5.642 1.00 13.25 H new HETATM 0 HD2 NLE A 4 3.193 -1.839 6.192 1.00 13.25 H new HETATM 0 HB3 NLE A 4 1.306 -0.638 3.100 1.00 51.41 H new HETATM 0 HB2 NLE A 4 1.072 -2.369 3.240 1.00 51.41 H new HETATM 0 HA NLE A 4 1.246 -1.749 0.915 1.00 22.54 H new ATOM 26 N ASP A 5 2.433 0.097 -0.078 1.00 42.23 N ATOM 27 CA ASP A 5 3.025 1.311 -0.691 1.00 14.33 C ATOM 28 C ASP A 5 2.270 2.629 -0.264 1.00 70.04 C ATOM 29 O ASP A 5 1.032 2.614 -0.232 1.00 71.01 O ATOM 30 CB ASP A 5 3.166 1.064 -2.215 1.00 73.01 C ATOM 31 CG ASP A 5 1.921 1.017 -3.122 1.00 3.02 C ATOM 32 OD1 ASP A 5 1.125 1.956 -3.141 1.00 41.31 O ATOM 0 H ASP A 5 1.548 -0.180 -0.502 1.00 42.23 H new ATOM 0 HA ASP A 5 4.030 1.493 -0.309 1.00 14.33 H new ATOM 0 HB2 ASP A 5 3.820 1.843 -2.607 1.00 73.01 H new ATOM 0 HB3 ASP A 5 3.690 0.116 -2.339 1.00 73.01 H new ATOM 37 N PRO A 6 2.937 3.774 0.082 1.00 64.04 N ATOM 38 CA PRO A 6 2.241 4.985 0.606 1.00 44.43 C ATOM 39 C PRO A 6 1.399 5.796 -0.452 1.00 31.44 C ATOM 40 O PRO A 6 1.824 5.872 -1.612 1.00 1.02 O ATOM 41 CB PRO A 6 3.413 5.793 1.199 1.00 53.11 C ATOM 42 CG PRO A 6 4.632 5.398 0.362 1.00 4.15 C ATOM 43 CD PRO A 6 4.408 3.916 0.065 1.00 41.55 C ATOM 0 HA PRO A 6 1.461 4.730 1.324 1.00 44.43 H new ATOM 0 HB2 PRO A 6 3.224 6.865 1.139 1.00 53.11 H new ATOM 0 HB3 PRO A 6 3.564 5.555 2.252 1.00 53.11 H new ATOM 0 HG2 PRO A 6 4.694 5.984 -0.555 1.00 4.15 H new ATOM 0 HG3 PRO A 6 5.561 5.560 0.908 1.00 4.15 H new ATOM 0 HD2 PRO A 6 4.826 3.633 -0.901 1.00 41.55 H new ATOM 0 HD3 PRO A 6 4.880 3.281 0.815 1.00 41.55 H new ATOM 51 N PRO A 7 0.223 6.417 -0.125 1.00 22.14 N ATOM 52 CA PRO A 7 -0.323 6.538 1.265 1.00 10.30 C ATOM 53 C PRO A 7 -1.053 5.315 1.928 1.00 31.43 C ATOM 54 O PRO A 7 -1.413 5.404 3.105 1.00 11.54 O ATOM 55 CB PRO A 7 -1.257 7.757 1.103 1.00 73.35 C ATOM 56 CG PRO A 7 -1.757 7.691 -0.342 1.00 73.14 C ATOM 57 CD PRO A 7 -0.539 7.198 -1.122 1.00 50.35 C ATOM 0 HA PRO A 7 0.499 6.619 1.977 1.00 10.30 H new ATOM 0 HB2 PRO A 7 -2.086 7.714 1.809 1.00 73.35 H new ATOM 0 HB3 PRO A 7 -0.725 8.689 1.293 1.00 73.35 H new ATOM 0 HG2 PRO A 7 -2.601 7.009 -0.443 1.00 73.14 H new ATOM 0 HG3 PRO A 7 -2.091 8.666 -0.695 1.00 73.14 H new ATOM 0 HD2 PRO A 7 -0.831 6.584 -1.974 1.00 50.35 H new ATOM 0 HD3 PRO A 7 0.048 8.028 -1.514 1.00 50.35 H new HETATM 65 N DPN A 8 -1.239 4.189 1.222 1.00 0.00 N HETATM 66 CA DPN A 8 -1.860 2.955 1.784 1.00 0.00 C HETATM 67 C DPN A 8 -2.592 2.149 0.666 1.00 0.00 C HETATM 68 O DPN A 8 -3.818 2.013 0.703 1.00 0.00 O HETATM 69 CB DPN A 8 -0.790 2.120 2.558 1.00 0.00 C HETATM 70 CG DPN A 8 -1.343 0.968 3.413 1.00 0.00 C HETATM 71 CD1 DPN A 8 -1.490 -0.313 2.868 1.00 0.00 C HETATM 72 CD2 DPN A 8 -1.686 1.187 4.751 1.00 0.00 C HETATM 73 CE1 DPN A 8 -1.967 -1.361 3.652 1.00 0.00 C HETATM 74 CE2 DPN A 8 -2.162 0.136 5.535 1.00 0.00 C HETATM 75 CZ DPN A 8 -2.299 -1.136 4.985 1.00 0.00 C HETATM 0 HZ DPN A 8 -2.667 -1.957 5.600 1.00 0.00 H new HETATM 0 HE2 DPN A 8 -2.427 0.310 6.578 1.00 0.00 H new HETATM 0 HE1 DPN A 8 -2.080 -2.356 3.222 1.00 0.00 H new HETATM 0 HD2 DPN A 8 -1.581 2.182 5.183 1.00 0.00 H new HETATM 0 HD1 DPN A 8 -1.230 -0.491 1.825 1.00 0.00 H new HETATM 0 HB3 DPN A 8 -0.084 1.708 1.837 1.00 0.00 H new HETATM 0 HB2 DPN A 8 -0.228 2.793 3.206 1.00 0.00 H new HETATM 0 HA DPN A 8 -2.627 3.226 2.509 1.00 0.00 H new HETATM 0 H DPN A 8 -1.331 4.399 0.228 1.00 0.00 H new ATOM 85 N ARG A 9 -1.837 1.573 -0.286 1.00 61.01 N ATOM 86 CA ARG A 9 -2.342 0.514 -1.198 1.00 53.23 C ATOM 87 C ARG A 9 -1.453 -0.760 -1.060 1.00 34.42 C ATOM 88 O ARG A 9 -0.223 -0.703 -0.960 1.00 75.42 O ATOM 89 CB ARG A 9 -2.394 1.076 -2.638 1.00 42.11 C ATOM 90 CG ARG A 9 -3.094 0.174 -3.691 1.00 51.03 C ATOM 91 CD ARG A 9 -3.214 0.808 -5.091 1.00 32.53 C ATOM 92 NE ARG A 9 -4.243 1.886 -5.104 1.00 61.34 N ATOM 93 CZ ARG A 9 -4.544 2.656 -6.149 1.00 21.04 C ATOM 94 NH1 ARG A 9 -3.975 2.539 -7.324 1.00 62.52 N ATOM 95 NH2 ARG A 9 -5.453 3.575 -5.997 1.00 5.43 N ATOM 0 H ARG A 9 -0.862 1.823 -0.450 1.00 61.01 H new ATOM 0 HA ARG A 9 -3.356 0.214 -0.933 1.00 53.23 H new ATOM 0 HB2 ARG A 9 -2.906 2.038 -2.614 1.00 42.11 H new ATOM 0 HB3 ARG A 9 -1.374 1.266 -2.971 1.00 42.11 H new ATOM 0 HG2 ARG A 9 -2.542 -0.762 -3.775 1.00 51.03 H new ATOM 0 HG3 ARG A 9 -4.092 -0.076 -3.332 1.00 51.03 H new ATOM 0 HD2 ARG A 9 -2.250 1.217 -5.392 1.00 32.53 H new ATOM 0 HD3 ARG A 9 -3.477 0.041 -5.820 1.00 32.53 H new ATOM 0 HE ARG A 9 -4.761 2.048 -4.240 1.00 61.34 H new ATOM 0 HH11 ARG A 9 -3.259 1.828 -7.476 1.00 62.52 H new ATOM 0 HH12 ARG A 9 -4.248 3.159 -8.087 1.00 62.52 H new ATOM 0 HH21 ARG A 9 -5.915 3.691 -5.095 1.00 5.43 H new ATOM 0 HH22 ARG A 9 -5.704 4.179 -6.780 1.00 5.43 H new ATOM 109 N TRP A 10 -2.115 -1.923 -1.056 1.00 0.00 N ATOM 110 CA TRP A 10 -1.438 -3.237 -0.927 1.00 0.00 C ATOM 111 C TRP A 10 -1.177 -3.869 -2.329 1.00 0.00 C ATOM 112 O TRP A 10 -2.080 -4.044 -3.154 1.00 0.00 O ATOM 113 CB TRP A 10 -2.315 -4.121 -0.013 1.00 0.00 C ATOM 114 CG TRP A 10 -1.703 -5.478 0.331 1.00 0.00 C ATOM 115 CD1 TRP A 10 -1.964 -6.667 -0.364 1.00 0.00 C ATOM 116 CD2 TRP A 10 -0.765 -5.798 1.289 1.00 0.00 C ATOM 117 NE1 TRP A 10 -1.204 -7.745 0.135 1.00 0.00 N ATOM 118 CE2 TRP A 10 -0.466 -7.177 1.165 1.00 0.00 C ATOM 119 CE3 TRP A 10 -0.116 -5.003 2.263 1.00 0.00 C ATOM 120 CZ2 TRP A 10 0.487 -7.773 2.024 1.00 0.00 C ATOM 121 CZ3 TRP A 10 0.815 -5.613 3.105 1.00 0.00 C ATOM 122 CH2 TRP A 10 1.113 -6.977 2.988 1.00 0.00 C ATOM 0 H TRP A 10 -3.129 -1.990 -1.141 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.452 -3.131 -0.474 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -2.513 -3.581 0.913 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.277 -4.283 -0.500 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.663 -6.748 -1.183 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.198 -8.713 -0.185 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.336 -3.949 2.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.726 -8.823 1.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.314 -5.023 3.860 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.838 -7.421 3.654 1.00 0.00 H new ATOM 133 N LYS A 11 0.088 -4.220 -2.549 1.00 74.43 N ATOM 134 CA LYS A 11 0.601 -4.738 -3.842 1.00 4.20 C ATOM 135 C LYS A 11 1.561 -5.936 -3.571 1.00 11.04 C ATOM 136 O LYS A 11 2.783 -5.820 -3.505 1.00 35.41 O ATOM 137 CB LYS A 11 1.280 -3.551 -4.587 1.00 41.10 C ATOM 138 CG LYS A 11 0.289 -2.613 -5.309 1.00 44.10 C ATOM 139 CD LYS A 11 0.918 -1.336 -5.911 1.00 33.11 C ATOM 140 CE LYS A 11 0.821 -0.074 -5.031 1.00 70.12 C ATOM 141 NZ LYS A 11 1.820 -0.033 -3.944 1.00 43.51 N ATOM 0 H LYS A 11 0.808 -4.156 -1.829 1.00 74.43 H new ATOM 0 HA LYS A 11 -0.194 -5.124 -4.480 1.00 4.20 H new ATOM 0 HB2 LYS A 11 1.859 -2.969 -3.870 1.00 41.10 H new ATOM 0 HB3 LYS A 11 1.985 -3.949 -5.317 1.00 41.10 H new ATOM 0 HG2 LYS A 11 -0.199 -3.171 -6.108 1.00 44.10 H new ATOM 0 HG3 LYS A 11 -0.489 -2.319 -4.604 1.00 44.10 H new ATOM 0 HD2 LYS A 11 1.970 -1.533 -6.120 1.00 33.11 H new ATOM 0 HD3 LYS A 11 0.436 -1.130 -6.867 1.00 33.11 H new ATOM 0 HE2 LYS A 11 0.944 0.808 -5.660 1.00 70.12 H new ATOM 0 HE3 LYS A 11 -0.178 -0.019 -4.598 1.00 70.12 H new ATOM 0 HZ2 LYS A 11 1.698 0.841 -3.393 1.00 43.51 H new ATOM 0 HZ3 LYS A 11 1.690 -0.856 -3.322 1.00 43.51 H new HETATM 153 N NH2 A 12 1.060 -7.146 -3.401 1.00 24.35 N TER 156 NH2 A 12