USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 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 THR N :NH3+ 153:sc= 0.412 (180deg=0.145) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.148 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.066 -0.504 -2.833 1.00 0.00 N ATOM 2 CA THR A 1 -7.957 0.329 -2.401 1.00 0.00 C ATOM 3 C THR A 1 -6.720 -0.529 -2.125 1.00 0.00 C ATOM 4 O THR A 1 -6.738 -1.739 -2.347 1.00 0.00 O ATOM 5 CB THR A 1 -8.417 1.139 -1.187 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.702 1.628 -1.563 1.00 0.00 O ATOM 7 CG2 THR A 1 -7.584 2.404 -0.975 1.00 0.00 C ATOM 0 H1 THR A 1 -9.964 -0.043 -2.584 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.019 -0.638 -3.863 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.010 -1.429 -2.361 1.00 0.00 H new ATOM 0 HA THR A 1 -7.661 1.028 -3.183 1.00 0.00 H new ATOM 0 HB THR A 1 -8.362 0.516 -0.294 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.075 2.163 -0.832 1.00 0.00 H new ATOM 0 HG21 THR A 1 -7.953 2.941 -0.101 1.00 0.00 H new ATOM 0 HG22 THR A 1 -6.540 2.131 -0.819 1.00 0.00 H new ATOM 0 HG23 THR A 1 -7.664 3.044 -1.854 1.00 0.00 H new ATOM 15 N TRP A 2 -5.676 0.131 -1.647 1.00 0.00 N ATOM 16 CA TRP A 2 -4.434 -0.557 -1.339 1.00 0.00 C ATOM 17 C TRP A 2 -3.654 0.300 -0.339 1.00 0.00 C ATOM 18 O TRP A 2 -3.296 1.438 -0.637 1.00 0.00 O ATOM 19 CB TRP A 2 -3.643 -0.857 -2.614 1.00 0.00 C ATOM 20 CG TRP A 2 -3.905 -2.246 -3.198 1.00 0.00 C ATOM 21 CD1 TRP A 2 -4.937 -2.639 -3.958 1.00 0.00 C ATOM 22 CD2 TRP A 2 -3.077 -3.417 -3.037 1.00 0.00 C ATOM 23 NE1 TRP A 2 -4.834 -3.973 -4.298 1.00 0.00 N ATOM 24 CE2 TRP A 2 -3.668 -4.461 -3.720 1.00 0.00 C ATOM 25 CE3 TRP A 2 -1.870 -3.588 -2.338 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -3.122 -5.749 -3.772 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -1.338 -4.882 -2.399 1.00 0.00 C ATOM 28 CH2 TRP A 2 -1.920 -5.944 -3.082 1.00 0.00 C ATOM 0 H TRP A 2 -5.664 1.135 -1.465 1.00 0.00 H new ATOM 0 HA TRP A 2 -4.633 -1.528 -0.885 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.887 -0.106 -3.366 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.579 -0.759 -2.400 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.747 -1.994 -4.265 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.493 -4.503 -4.869 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.391 -2.785 -1.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -3.602 -6.549 -4.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.410 -5.068 -1.879 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -1.447 -6.915 -3.080 1.00 0.00 H new ATOM 39 N LEU A 3 -3.415 -0.281 0.828 1.00 0.00 N ATOM 40 CA LEU A 3 -2.684 0.415 1.874 1.00 0.00 C ATOM 41 C LEU A 3 -1.191 0.398 1.545 1.00 0.00 C ATOM 42 O LEU A 3 -0.494 -0.587 1.772 1.00 0.00 O ATOM 43 CB LEU A 3 -3.020 -0.175 3.245 1.00 0.00 C ATOM 44 CG LEU A 3 -3.678 0.779 4.244 1.00 0.00 C ATOM 45 CD1 LEU A 3 -4.650 0.030 5.157 1.00 0.00 C ATOM 46 CD2 LEU A 3 -2.625 1.553 5.038 1.00 0.00 C ATOM 0 H LEU A 3 -3.714 -1.225 1.072 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.987 1.461 1.920 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.682 -1.029 3.099 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.101 -0.557 3.689 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.261 1.511 3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.104 0.731 5.858 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.429 -0.437 4.554 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.110 -0.738 5.711 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.119 2.224 5.741 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.995 0.852 5.587 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.008 2.135 4.353 1.00 0.00 H new ATOM 115 N ARG A 7 7.761 0.051 1.578 1.00 0.00 N ATOM 116 CA ARG A 7 7.967 -1.023 0.622 1.00 0.00 C ATOM 117 C ARG A 7 6.913 -2.115 0.816 1.00 0.00 C ATOM 118 O ARG A 7 7.040 -3.209 0.269 1.00 0.00 O ATOM 119 CB ARG A 7 9.361 -1.636 0.774 1.00 0.00 C ATOM 120 CG ARG A 7 10.206 -1.392 -0.478 1.00 0.00 C ATOM 121 CD ARG A 7 11.360 -2.393 -0.564 1.00 0.00 C ATOM 122 NE ARG A 7 10.988 -3.521 -1.445 1.00 0.00 N ATOM 123 CZ ARG A 7 11.872 -4.349 -2.019 1.00 0.00 C ATOM 124 NH1 ARG A 7 13.183 -4.180 -1.808 1.00 0.00 N ATOM 125 NH2 ARG A 7 11.442 -5.346 -2.806 1.00 0.00 N ATOM 0 HA ARG A 7 7.876 -0.599 -0.378 1.00 0.00 H new ATOM 0 HB2 ARG A 7 9.859 -1.205 1.643 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.273 -2.707 0.955 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.580 -1.476 -1.366 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.601 -0.376 -0.462 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.252 -1.899 -0.949 1.00 0.00 H new ATOM 0 HD3 ARG A 7 11.605 -2.764 0.431 1.00 0.00 H new ATOM 0 HE ARG A 7 9.997 -3.679 -1.627 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.510 -3.421 -1.210 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.855 -4.810 -2.245 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.443 -5.474 -2.967 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.114 -5.977 -3.243 1.00 0.00 H new ATOM 139 N TRP A 8 5.897 -1.779 1.596 1.00 0.00 N ATOM 140 CA TRP A 8 4.821 -2.718 1.870 1.00 0.00 C ATOM 141 C TRP A 8 3.585 -2.262 1.091 1.00 0.00 C ATOM 142 O TRP A 8 3.496 -1.117 0.655 1.00 0.00 O ATOM 143 CB TRP A 8 4.569 -2.839 3.374 1.00 0.00 C ATOM 144 CG TRP A 8 3.826 -4.113 3.780 1.00 0.00 C ATOM 145 CD1 TRP A 8 4.186 -5.385 3.554 1.00 0.00 C ATOM 146 CD2 TRP A 8 2.574 -4.189 4.494 1.00 0.00 C ATOM 147 NE1 TRP A 8 3.261 -6.271 4.070 1.00 0.00 N ATOM 148 CE2 TRP A 8 2.251 -5.521 4.660 1.00 0.00 C ATOM 149 CE3 TRP A 8 1.744 -3.167 4.985 1.00 0.00 C ATOM 150 CZ2 TRP A 8 1.091 -5.952 5.316 1.00 0.00 C ATOM 151 CZ3 TRP A 8 0.589 -3.614 5.639 1.00 0.00 C ATOM 152 CH2 TRP A 8 0.248 -4.950 5.814 1.00 0.00 C ATOM 0 H TRP A 8 5.795 -0.870 2.047 1.00 0.00 H new ATOM 0 HA TRP A 8 5.091 -3.721 1.539 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.525 -2.806 3.896 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.995 -1.974 3.706 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.086 -5.679 3.034 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.310 -7.289 4.026 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.978 -2.119 4.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.859 -7.000 5.432 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.084 -2.868 6.035 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.662 -5.214 6.331 1.00 0.00 H new ATOM 198 N ALA A 11 -3.602 -5.254 0.475 1.00 0.00 N ATOM 199 CA ALA A 11 -4.818 -4.953 -0.262 1.00 0.00 C ATOM 200 C ALA A 11 -6.012 -4.993 0.695 1.00 0.00 C ATOM 201 O ALA A 11 -6.039 -5.797 1.626 1.00 0.00 O ATOM 202 CB ALA A 11 -4.969 -5.935 -1.424 1.00 0.00 C ATOM 0 HA ALA A 11 -4.770 -3.951 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.881 -5.708 -1.976 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.111 -5.846 -2.090 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.023 -6.952 -1.036 1.00 0.00 H new ATOM 208 N LYS A 12 -6.970 -4.117 0.432 1.00 0.00 N ATOM 209 CA LYS A 12 -8.164 -4.043 1.257 1.00 0.00 C ATOM 210 C LYS A 12 -9.291 -3.387 0.458 1.00 0.00 C ATOM 211 O LYS A 12 -9.482 -2.172 0.416 1.00 0.00 O ATOM 212 CB LYS A 12 -7.857 -3.338 2.581 1.00 0.00 C ATOM 213 CG LYS A 12 -8.826 -3.784 3.677 1.00 0.00 C ATOM 214 CD LYS A 12 -9.892 -2.716 3.935 1.00 0.00 C ATOM 215 CE LYS A 12 -9.392 -1.674 4.937 1.00 0.00 C ATOM 216 NZ LYS A 12 -10.456 -1.339 5.910 1.00 0.00 N ATOM 0 H LYS A 12 -6.944 -3.452 -0.341 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.504 -5.043 1.526 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.833 -3.557 2.885 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.926 -2.258 2.447 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.305 -4.718 3.385 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.275 -3.982 4.596 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -10.156 -2.227 2.997 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.799 -3.186 4.316 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.517 -2.057 5.463 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.078 -0.774 4.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.100 -0.630 6.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -11.280 -0.954 5.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.737 -2.197 6.427 1.00 0.00 H new