USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 hydrogens (0 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 Single : A 1 LEU N :NH3+ -172:sc= 0 (180deg=-0.0629) USER MOD Single : A 4 SER OG : rot 180:sc= -0.329 USER MOD Single : A 6 HIS : no HD1:sc= -0.451 X(o=-0.45,f=-0.27) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.600 -2.331 -6.754 1.00 0.00 N ATOM 2 CA LEU A 1 -2.184 -2.761 -6.931 1.00 0.00 C ATOM 3 C LEU A 1 -1.821 -3.769 -5.846 1.00 0.00 C ATOM 4 O LEU A 1 -1.208 -4.802 -6.118 1.00 0.00 O ATOM 5 CB LEU A 1 -1.264 -1.543 -6.827 1.00 0.00 C ATOM 6 CG LEU A 1 -0.067 -1.727 -7.762 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.387 -0.363 -8.283 1.00 0.00 C ATOM 8 CD2 LEU A 1 1.082 -2.387 -6.995 1.00 0.00 C ATOM 0 H1 LEU A 1 -3.891 -1.751 -7.567 1.00 0.00 H new ATOM 0 H2 LEU A 1 -4.212 -3.169 -6.690 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.687 -1.772 -5.881 1.00 0.00 H new ATOM 0 HA LEU A 1 -2.063 -3.223 -7.911 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -1.810 -0.638 -7.092 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -0.921 -1.419 -5.800 1.00 0.00 H new ATOM 0 HG LEU A 1 -0.355 -2.360 -8.601 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.240 -0.493 -8.949 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -0.431 0.109 -8.828 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.676 0.269 -7.444 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.935 -2.519 -7.660 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.370 -1.754 -6.156 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.759 -3.359 -6.622 1.00 0.00 H new ATOM 22 N GLY A 2 -2.203 -3.456 -4.611 1.00 0.00 N ATOM 23 CA GLY A 2 -1.911 -4.341 -3.487 1.00 0.00 C ATOM 24 C GLY A 2 -0.410 -4.412 -3.233 1.00 0.00 C ATOM 25 O GLY A 2 0.169 -5.495 -3.147 1.00 0.00 O ATOM 0 H GLY A 2 -2.710 -2.606 -4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.420 -3.981 -2.593 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.298 -5.339 -3.694 1.00 0.00 H new ATOM 29 N ALA A 3 0.213 -3.243 -3.114 1.00 0.00 N ATOM 30 CA ALA A 3 1.651 -3.180 -2.871 1.00 0.00 C ATOM 31 C ALA A 3 1.948 -3.349 -1.385 1.00 0.00 C ATOM 32 O ALA A 3 1.043 -3.543 -0.572 1.00 0.00 O ATOM 33 CB ALA A 3 2.216 -1.838 -3.338 1.00 0.00 C ATOM 0 H ALA A 3 -0.249 -2.336 -3.181 1.00 0.00 H new ATOM 0 HA ALA A 3 2.121 -3.988 -3.432 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.289 -1.809 -3.149 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.032 -1.718 -4.406 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.730 -1.029 -2.793 1.00 0.00 H new ATOM 39 N SER A 4 3.229 -3.272 -1.040 1.00 0.00 N ATOM 40 CA SER A 4 3.646 -3.417 0.351 1.00 0.00 C ATOM 41 C SER A 4 4.808 -2.490 0.654 1.00 0.00 C ATOM 42 O SER A 4 5.464 -1.967 -0.246 1.00 0.00 O ATOM 43 CB SER A 4 4.063 -4.859 0.641 1.00 0.00 C ATOM 44 OG SER A 4 4.607 -4.936 1.952 1.00 0.00 O ATOM 0 H SER A 4 3.991 -3.111 -1.698 1.00 0.00 H new ATOM 0 HA SER A 4 2.799 -3.155 0.985 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.203 -5.523 0.552 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.799 -5.191 -0.091 1.00 0.00 H new ATOM 0 HG SER A 4 4.874 -5.860 2.142 1.00 0.00 H new ATOM 50 N TRP A 5 5.038 -2.281 1.942 1.00 0.00 N ATOM 51 CA TRP A 5 6.108 -1.400 2.379 1.00 0.00 C ATOM 52 C TRP A 5 7.407 -2.168 2.584 1.00 0.00 C ATOM 53 O TRP A 5 7.431 -3.239 3.190 1.00 0.00 O ATOM 54 CB TRP A 5 5.721 -0.727 3.692 1.00 0.00 C ATOM 55 CG TRP A 5 6.367 0.613 3.765 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.970 1.702 3.074 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.519 1.017 4.549 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.808 2.759 3.390 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.780 2.383 4.299 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.352 0.334 5.448 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.838 3.050 4.922 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.413 0.997 6.077 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.657 2.353 5.815 1.00 0.00 C ATOM 0 H TRP A 5 4.501 -2.707 2.698 1.00 0.00 H new ATOM 0 HA TRP A 5 6.261 -0.651 1.602 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.638 -0.626 3.757 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.035 -1.342 4.536 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.137 1.743 2.388 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.719 3.698 3.001 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.174 -0.711 5.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.021 4.094 4.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.047 0.461 6.768 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.477 2.858 6.303 1.00 0.00 H new ATOM 74 N HIS A 6 8.490 -1.594 2.074 1.00 0.00 N ATOM 75 CA HIS A 6 9.805 -2.204 2.200 1.00 0.00 C ATOM 76 C HIS A 6 10.772 -1.228 2.862 1.00 0.00 C ATOM 77 O HIS A 6 11.520 -1.586 3.771 1.00 0.00 O ATOM 78 CB HIS A 6 10.346 -2.587 0.819 1.00 0.00 C ATOM 79 CG HIS A 6 10.000 -4.021 0.511 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.026 -4.523 -0.781 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.617 -5.069 1.313 1.00 0.00 C ATOM 82 CE1 HIS A 6 9.669 -5.819 -0.719 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.410 -6.203 0.533 1.00 0.00 N ATOM 0 H HIS A 6 8.482 -0.707 1.570 1.00 0.00 H new ATOM 0 HA HIS A 6 9.713 -3.100 2.814 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.923 -1.931 0.059 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.427 -2.451 0.792 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.495 -5.020 2.385 1.00 0.00 H new ATOM 0 HE1 HIS A 6 9.600 -6.470 -1.578 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.122 -7.129 0.850 1.00 0.00 H new ATOM 91 N ARG A 7 10.741 0.017 2.388 1.00 0.00 N ATOM 92 CA ARG A 7 11.611 1.067 2.925 1.00 0.00 C ATOM 93 C ARG A 7 11.477 2.341 2.083 1.00 0.00 C ATOM 94 O ARG A 7 11.032 2.285 0.936 1.00 0.00 O ATOM 95 CB ARG A 7 13.083 0.618 2.923 1.00 0.00 C ATOM 96 CG ARG A 7 13.526 0.311 4.354 1.00 0.00 C ATOM 97 CD ARG A 7 14.613 -0.765 4.332 1.00 0.00 C ATOM 98 NE ARG A 7 15.933 -0.162 4.126 1.00 0.00 N ATOM 99 CZ ARG A 7 16.591 0.470 5.109 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.077 0.576 6.312 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.763 0.989 4.865 1.00 0.00 N ATOM 0 H ARG A 7 10.125 0.324 1.635 1.00 0.00 H new ATOM 0 HA ARG A 7 11.303 1.265 3.952 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.204 -0.266 2.296 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.712 1.399 2.496 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.904 1.215 4.831 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.675 -0.029 4.944 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.603 -1.319 5.271 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.407 -1.482 3.537 1.00 0.00 H new ATOM 0 HE ARG A 7 16.366 -0.225 3.204 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.161 0.174 6.513 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.593 1.061 7.046 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.171 0.912 3.933 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.271 1.472 5.606 1.00 0.00 H new ATOM 115 N PRO A 8 11.866 3.503 2.631 1.00 0.00 N ATOM 116 CA PRO A 8 11.782 4.777 1.896 1.00 0.00 C ATOM 117 C PRO A 8 12.968 4.994 0.962 1.00 0.00 C ATOM 118 O PRO A 8 13.670 6.003 1.040 1.00 0.00 O ATOM 119 CB PRO A 8 11.786 5.800 3.019 1.00 0.00 C ATOM 120 CG PRO A 8 12.456 5.145 4.223 1.00 0.00 C ATOM 121 CD PRO A 8 12.405 3.629 4.006 1.00 0.00 C ATOM 0 HA PRO A 8 10.910 4.828 1.244 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.326 6.698 2.719 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.769 6.106 3.264 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.487 5.484 4.320 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.942 5.419 5.144 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.392 3.176 4.095 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.762 3.139 4.737 1.00 0.00 H new ATOM 129 N ASP A 9 13.178 4.030 0.077 1.00 0.00 N ATOM 130 CA ASP A 9 14.277 4.108 -0.882 1.00 0.00 C ATOM 131 C ASP A 9 13.753 3.948 -2.305 1.00 0.00 C ATOM 132 O ASP A 9 12.792 3.220 -2.549 1.00 0.00 O ATOM 133 CB ASP A 9 15.309 3.012 -0.605 1.00 0.00 C ATOM 134 CG ASP A 9 14.613 1.655 -0.573 1.00 0.00 C ATOM 135 OD1 ASP A 9 13.744 1.477 0.264 1.00 0.00 O ATOM 136 OD2 ASP A 9 14.959 0.815 -1.388 1.00 0.00 O ATOM 0 H ASP A 9 12.607 3.188 0.001 1.00 0.00 H new ATOM 0 HA ASP A 9 14.748 5.085 -0.775 1.00 0.00 H new ATOM 0 HB2 ASP A 9 16.079 3.020 -1.376 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.808 3.199 0.346 1.00 0.00 H new ATOM 141 N LYS A 10 14.397 4.640 -3.242 1.00 0.00 N ATOM 142 CA LYS A 10 13.991 4.572 -4.645 1.00 0.00 C ATOM 143 C LYS A 10 12.553 5.053 -4.810 1.00 0.00 C ATOM 144 O LYS A 10 11.958 4.744 -5.829 1.00 0.00 O ATOM 145 CB LYS A 10 14.102 3.138 -5.169 1.00 0.00 C ATOM 146 CG LYS A 10 14.233 3.161 -6.695 1.00 0.00 C ATOM 147 CD LYS A 10 13.726 1.836 -7.281 1.00 0.00 C ATOM 148 CE LYS A 10 14.913 0.972 -7.718 1.00 0.00 C ATOM 149 NZ LYS A 10 14.407 -0.272 -8.365 1.00 0.00 N ATOM 150 OXT LYS A 10 12.066 5.723 -3.913 1.00 0.00 O ATOM 0 H LYS A 10 15.195 5.249 -3.059 1.00 0.00 H new ATOM 0 HA LYS A 10 14.657 5.218 -5.217 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.967 2.644 -4.726 1.00 0.00 H new ATOM 0 HB3 LYS A 10 13.223 2.564 -4.877 1.00 0.00 H new ATOM 0 HG2 LYS A 10 13.661 3.993 -7.106 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.274 3.319 -6.977 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.131 1.304 -6.539 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.074 2.031 -8.132 1.00 0.00 H new ATOM 0 HE2 LYS A 10 15.544 1.526 -8.413 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.532 0.721 -6.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.211 -0.860 -8.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.822 -0.802 -7.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.834 -0.023 -9.196 1.00 0.00 H new TER 164 LYS A 10