USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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 ARG N :NH3+ -178:sc= -0.237 (180deg=-0.241) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 4.307 0.023 0.447 1.00 3.25 N ATOM 2 CA ARG A 1 5.179 -0.025 -0.719 1.00 74.21 C ATOM 3 C ARG A 1 5.256 -1.442 -1.283 1.00 41.41 C ATOM 4 O ARG A 1 5.850 -1.669 -2.337 1.00 14.30 O ATOM 5 CB ARG A 1 6.582 0.465 -0.352 1.00 24.25 C ATOM 6 CG ARG A 1 6.849 1.904 -0.762 1.00 33.23 C ATOM 7 CD ARG A 1 7.887 2.556 0.139 1.00 45.24 C ATOM 8 NE ARG A 1 7.271 3.279 1.249 1.00 22.42 N ATOM 9 CZ ARG A 1 7.960 3.817 2.248 1.00 4.12 C ATOM 10 NH1 ARG A 1 9.283 3.716 2.276 1.00 14.31 N ATOM 11 NH2 ARG A 1 7.329 4.459 3.222 1.00 41.41 N ATOM 0 H1 ARG A 1 4.243 1.002 0.793 1.00 3.25 H new ATOM 0 H2 ARG A 1 3.359 -0.314 0.185 1.00 3.25 H new ATOM 0 H3 ARG A 1 4.696 -0.584 1.197 1.00 3.25 H new ATOM 0 HA ARG A 1 4.759 0.630 -1.483 1.00 74.21 H new ATOM 0 HB2 ARG A 1 6.721 0.371 0.725 1.00 24.25 H new ATOM 0 HB3 ARG A 1 7.320 -0.182 -0.826 1.00 24.25 H new ATOM 0 HG2 ARG A 1 7.194 1.931 -1.796 1.00 33.23 H new ATOM 0 HG3 ARG A 1 5.921 2.474 -0.721 1.00 33.23 H new ATOM 0 HD2 ARG A 1 8.558 1.792 0.532 1.00 45.24 H new ATOM 0 HD3 ARG A 1 8.496 3.243 -0.448 1.00 45.24 H new ATOM 0 HE ARG A 1 6.256 3.376 1.257 1.00 22.42 H new ATOM 0 HH11 ARG A 1 9.773 3.224 1.529 1.00 14.31 H new ATOM 0 HH12 ARG A 1 9.810 4.130 3.045 1.00 14.31 H new ATOM 0 HH21 ARG A 1 6.312 4.540 3.204 1.00 41.41 H new ATOM 0 HH22 ARG A 1 7.860 4.872 3.989 1.00 41.41 H new ATOM 25 N MET A 2 4.651 -2.389 -0.573 1.00 31.30 N ATOM 26 CA MET A 2 4.650 -3.781 -1.005 1.00 3.14 C ATOM 27 C MET A 2 3.591 -4.019 -2.076 1.00 32.23 C ATOM 28 O MET A 2 3.449 -5.130 -2.589 1.00 74.43 O ATOM 29 CB MET A 2 4.401 -4.707 0.188 1.00 3.41 C ATOM 30 CG MET A 2 5.672 -5.305 0.770 1.00 55.14 C ATOM 31 SD MET A 2 6.047 -4.673 2.417 1.00 11.11 S ATOM 32 CE MET A 2 7.834 -4.799 2.429 1.00 21.10 C ATOM 0 H MET A 2 4.156 -2.218 0.302 1.00 31.30 H new ATOM 0 HA MET A 2 5.628 -4.003 -1.432 1.00 3.14 H new ATOM 0 HB2 MET A 2 3.882 -4.150 0.968 1.00 3.41 H new ATOM 0 HB3 MET A 2 3.738 -5.515 -0.122 1.00 3.41 H new ATOM 0 HG2 MET A 2 5.571 -6.389 0.816 1.00 55.14 H new ATOM 0 HG3 MET A 2 6.508 -5.091 0.104 1.00 55.14 H new ATOM 0 HE1 MET A 2 8.217 -4.444 3.386 1.00 21.10 H new ATOM 0 HE2 MET A 2 8.126 -5.839 2.284 1.00 21.10 H new ATOM 0 HE3 MET A 2 8.247 -4.191 1.624 1.00 21.10 H new ATOM 42 N LEU A 3 2.849 -2.969 -2.410 1.00 22.31 N ATOM 43 CA LEU A 3 1.802 -3.063 -3.422 1.00 71.35 C ATOM 44 C LEU A 3 2.242 -2.404 -4.725 1.00 74.20 C ATOM 45 O LEU A 3 1.776 -2.766 -5.805 1.00 2.13 O ATOM 46 CB LEU A 3 0.515 -2.408 -2.915 1.00 44.15 C ATOM 47 CG LEU A 3 0.608 -0.919 -2.581 1.00 5.43 C ATOM 48 CD1 LEU A 3 -0.662 -0.197 -3.005 1.00 2.01 C ATOM 49 CD2 LEU A 3 0.864 -0.720 -1.094 1.00 15.10 C ATOM 0 H LEU A 3 2.953 -2.043 -1.995 1.00 22.31 H new ATOM 0 HA LEU A 3 1.613 -4.119 -3.617 1.00 71.35 H new ATOM 0 HB2 LEU A 3 -0.260 -2.543 -3.670 1.00 44.15 H new ATOM 0 HB3 LEU A 3 0.187 -2.941 -2.022 1.00 44.15 H new ATOM 0 HG LEU A 3 1.446 -0.494 -3.134 1.00 5.43 H new ATOM 0 HD11 LEU A 3 -0.578 0.862 -2.759 1.00 2.01 H new ATOM 0 HD12 LEU A 3 -0.803 -0.310 -4.080 1.00 2.01 H new ATOM 0 HD13 LEU A 3 -1.516 -0.624 -2.480 1.00 2.01 H new ATOM 0 HD21 LEU A 3 0.927 0.346 -0.875 1.00 15.10 H new ATOM 0 HD22 LEU A 3 0.047 -1.160 -0.522 1.00 15.10 H new ATOM 0 HD23 LEU A 3 1.801 -1.203 -0.818 1.00 15.10 H new ATOM 61 N LEU A 4 3.145 -1.434 -4.616 1.00 4.24 N ATOM 62 CA LEU A 4 3.651 -0.726 -5.786 1.00 14.15 C ATOM 63 C LEU A 4 4.890 -1.416 -6.347 1.00 1.42 C ATOM 64 O LEU A 4 5.223 -1.260 -7.523 1.00 3.24 O ATOM 65 CB LEU A 4 3.980 0.725 -5.425 1.00 30.54 C ATOM 66 CG LEU A 4 5.116 0.925 -4.421 1.00 62.44 C ATOM 67 CD1 LEU A 4 6.450 1.040 -5.141 1.00 50.14 C ATOM 68 CD2 LEU A 4 4.861 2.158 -3.566 1.00 3.25 C ATOM 0 H LEU A 4 3.541 -1.121 -3.730 1.00 4.24 H new ATOM 0 HA LEU A 4 2.875 -0.737 -6.551 1.00 14.15 H new ATOM 0 HB2 LEU A 4 4.234 1.258 -6.341 1.00 30.54 H new ATOM 0 HB3 LEU A 4 3.080 1.192 -5.023 1.00 30.54 H new ATOM 0 HG LEU A 4 5.154 0.055 -3.766 1.00 62.44 H new ATOM 0 HD11 LEU A 4 7.247 1.182 -4.411 1.00 50.14 H new ATOM 0 HD12 LEU A 4 6.637 0.129 -5.709 1.00 50.14 H new ATOM 0 HD13 LEU A 4 6.425 1.892 -5.820 1.00 50.14 H new ATOM 0 HD21 LEU A 4 5.679 2.285 -2.857 1.00 3.25 H new ATOM 0 HD22 LEU A 4 4.796 3.038 -4.206 1.00 3.25 H new ATOM 0 HD23 LEU A 4 3.925 2.036 -3.021 1.00 3.25 H new ATOM 80 N THR A 5 5.569 -2.182 -5.500 1.00 72.32 N ATOM 81 CA THR A 5 6.770 -2.898 -5.910 1.00 1.25 C ATOM 82 C THR A 5 6.438 -4.005 -6.902 1.00 31.42 C ATOM 83 O THR A 5 6.945 -4.041 -8.024 1.00 23.20 O ATOM 84 CB THR A 5 7.502 -3.509 -4.700 1.00 75.33 C ATOM 85 OG1 THR A 5 8.438 -2.567 -4.165 1.00 23.11 O ATOM 86 CG2 THR A 5 8.230 -4.785 -5.097 1.00 41.43 C ATOM 0 H THR A 5 5.307 -2.323 -4.524 1.00 72.32 H new ATOM 0 HA THR A 5 7.424 -2.169 -6.389 1.00 1.25 H new ATOM 0 HB THR A 5 6.760 -3.753 -3.940 1.00 75.33 H new ATOM 0 HG1 THR A 5 8.897 -2.963 -3.395 1.00 23.11 H new ATOM 0 HG21 THR A 5 8.740 -5.199 -4.227 1.00 41.43 H new ATOM 0 HG22 THR A 5 7.511 -5.511 -5.476 1.00 41.43 H new ATOM 0 HG23 THR A 5 8.962 -4.560 -5.873 1.00 41.43 H new ATOM 94 N PRO A 6 5.565 -4.934 -6.484 1.00 1.53 N ATOM 95 CA PRO A 6 5.144 -6.060 -7.322 1.00 21.21 C ATOM 96 C PRO A 6 4.266 -5.619 -8.487 1.00 64.41 C ATOM 97 O PRO A 6 4.204 -6.289 -9.520 1.00 40.14 O ATOM 98 CB PRO A 6 4.349 -6.943 -6.357 1.00 35.44 C ATOM 99 CG PRO A 6 3.859 -6.008 -5.306 1.00 64.23 C ATOM 100 CD PRO A 6 4.921 -4.954 -5.160 1.00 52.34 C ATOM 0 HA PRO A 6 5.993 -6.565 -7.782 1.00 21.21 H new ATOM 0 HB2 PRO A 6 3.521 -7.438 -6.864 1.00 35.44 H new ATOM 0 HB3 PRO A 6 4.975 -7.726 -5.930 1.00 35.44 H new ATOM 0 HG2 PRO A 6 2.906 -5.564 -5.593 1.00 64.23 H new ATOM 0 HG3 PRO A 6 3.696 -6.531 -4.364 1.00 64.23 H new ATOM 0 HD2 PRO A 6 4.493 -3.984 -4.907 1.00 52.34 H new ATOM 0 HD3 PRO A 6 5.631 -5.205 -4.372 1.00 52.34 H new ATOM 108 N LEU A 7 3.589 -4.489 -8.317 1.00 21.35 N ATOM 109 CA LEU A 7 2.714 -3.957 -9.356 1.00 72.14 C ATOM 110 C LEU A 7 3.497 -3.092 -10.338 1.00 45.14 C ATOM 111 O LEU A 7 3.046 -2.840 -11.455 1.00 51.41 O ATOM 112 CB LEU A 7 1.582 -3.142 -8.729 1.00 50.45 C ATOM 113 CG LEU A 7 0.590 -2.508 -9.705 1.00 14.24 C ATOM 114 CD1 LEU A 7 -0.840 -2.801 -9.279 1.00 34.12 C ATOM 115 CD2 LEU A 7 0.822 -1.008 -9.803 1.00 4.22 C ATOM 0 H LEU A 7 3.629 -3.923 -7.469 1.00 21.35 H new ATOM 0 HA LEU A 7 2.287 -4.798 -9.903 1.00 72.14 H new ATOM 0 HB2 LEU A 7 1.028 -3.790 -8.049 1.00 50.45 H new ATOM 0 HB3 LEU A 7 2.024 -2.349 -8.125 1.00 50.45 H new ATOM 0 HG LEU A 7 0.751 -2.945 -10.690 1.00 14.24 H new ATOM 0 HD11 LEU A 7 -1.531 -2.342 -9.985 1.00 34.12 H new ATOM 0 HD12 LEU A 7 -1.001 -3.879 -9.262 1.00 34.12 H new ATOM 0 HD13 LEU A 7 -1.014 -2.393 -8.284 1.00 34.12 H new ATOM 0 HD21 LEU A 7 0.107 -0.574 -10.502 1.00 4.22 H new ATOM 0 HD22 LEU A 7 0.690 -0.554 -8.821 1.00 4.22 H new ATOM 0 HD23 LEU A 7 1.836 -0.819 -10.157 1.00 4.22 H new ATOM 127 N ALA A 8 4.672 -2.641 -9.914 1.00 64.32 N ATOM 128 CA ALA A 8 5.520 -1.807 -10.756 1.00 74.44 C ATOM 129 C ALA A 8 5.955 -2.558 -12.011 1.00 12.33 C ATOM 130 O ALA A 8 6.408 -1.953 -12.983 1.00 64.31 O ATOM 131 CB ALA A 8 6.737 -1.332 -9.975 1.00 52.52 C ATOM 0 H ALA A 8 5.059 -2.839 -8.991 1.00 64.32 H new ATOM 0 HA ALA A 8 4.939 -0.938 -11.066 1.00 74.44 H new ATOM 0 HB1 ALA A 8 7.361 -0.710 -10.617 1.00 52.52 H new ATOM 0 HB2 ALA A 8 6.412 -0.751 -9.112 1.00 52.52 H new ATOM 0 HB3 ALA A 8 7.311 -2.194 -9.636 1.00 52.52 H new ATOM 137 N LYS A 9 5.814 -3.878 -11.983 1.00 54.43 N ATOM 138 CA LYS A 9 6.191 -4.713 -13.117 1.00 4.02 C ATOM 139 C LYS A 9 4.966 -5.386 -13.728 1.00 20.15 C ATOM 140 O LYS A 9 4.970 -5.751 -14.905 1.00 15.54 O ATOM 141 CB LYS A 9 7.206 -5.773 -12.682 1.00 2.30 C ATOM 142 CG LYS A 9 6.606 -6.872 -11.822 1.00 2.15 C ATOM 143 CD LYS A 9 7.583 -7.341 -10.757 1.00 3.21 C ATOM 144 CE LYS A 9 7.409 -8.822 -10.454 1.00 31.04 C ATOM 145 NZ LYS A 9 8.566 -9.373 -9.698 1.00 51.11 N ATOM 0 H LYS A 9 5.441 -4.394 -11.186 1.00 54.43 H new ATOM 0 HA LYS A 9 6.646 -4.072 -13.872 1.00 4.02 H new ATOM 0 HB2 LYS A 9 7.654 -6.221 -13.569 1.00 2.30 H new ATOM 0 HB3 LYS A 9 8.010 -5.288 -12.129 1.00 2.30 H new ATOM 0 HG2 LYS A 9 5.695 -6.507 -11.347 1.00 2.15 H new ATOM 0 HG3 LYS A 9 6.321 -7.714 -12.452 1.00 2.15 H new ATOM 0 HD2 LYS A 9 8.604 -7.154 -11.091 1.00 3.21 H new ATOM 0 HD3 LYS A 9 7.435 -6.762 -9.845 1.00 3.21 H new ATOM 0 HE2 LYS A 9 6.495 -8.970 -9.878 1.00 31.04 H new ATOM 0 HE3 LYS A 9 7.290 -9.372 -11.387 1.00 31.04 H new ATOM 0 HZ1 LYS A 9 8.409 -10.384 -9.511 1.00 51.11 H new ATOM 0 HZ2 LYS A 9 9.434 -9.255 -10.258 1.00 51.11 H new ATOM 0 HZ3 LYS A 9 8.664 -8.866 -8.796 1.00 51.11 H new ATOM 159 N ILE A 10 3.922 -5.546 -12.924 1.00 15.11 N ATOM 160 CA ILE A 10 2.690 -6.173 -13.387 1.00 22.21 C ATOM 161 C ILE A 10 2.102 -5.418 -14.574 1.00 11.20 C ATOM 162 O ILE A 10 1.319 -5.970 -15.348 1.00 24.21 O ATOM 163 CB ILE A 10 1.638 -6.244 -12.265 1.00 31.23 C ATOM 164 CG1 ILE A 10 0.875 -7.569 -12.333 1.00 14.42 C ATOM 165 CG2 ILE A 10 0.677 -5.068 -12.365 1.00 53.45 C ATOM 166 CD1 ILE A 10 1.736 -8.776 -12.032 1.00 5.43 C ATOM 0 H ILE A 10 3.904 -5.250 -11.948 1.00 15.11 H new ATOM 0 HA ILE A 10 2.948 -7.186 -13.696 1.00 22.21 H new ATOM 0 HB ILE A 10 2.150 -6.190 -11.304 1.00 31.23 H new ATOM 0 HG12 ILE A 10 0.046 -7.539 -11.626 1.00 14.42 H new ATOM 0 HG13 ILE A 10 0.442 -7.680 -13.327 1.00 14.42 H new ATOM 0 HG21 ILE A 10 -0.061 -5.132 -11.565 1.00 53.45 H new ATOM 0 HG22 ILE A 10 1.233 -4.135 -12.272 1.00 53.45 H new ATOM 0 HG23 ILE A 10 0.170 -5.094 -13.329 1.00 53.45 H new ATOM 0 HD11 ILE A 10 1.131 -9.680 -12.098 1.00 5.43 H new ATOM 0 HD12 ILE A 10 2.551 -8.831 -12.754 1.00 5.43 H new ATOM 0 HD13 ILE A 10 2.148 -8.688 -11.027 1.00 5.43 H new ATOM 178 N ILE A 11 2.485 -4.152 -14.712 1.00 45.23 N ATOM 179 CA ILE A 11 1.997 -3.322 -15.806 1.00 65.15 C ATOM 180 C ILE A 11 3.055 -3.169 -16.894 1.00 2.31 C ATOM 181 O ILE A 11 2.863 -2.433 -17.860 1.00 14.04 O ATOM 182 CB ILE A 11 1.580 -1.925 -15.310 1.00 11.33 C ATOM 183 CG1 ILE A 11 2.794 -0.995 -15.260 1.00 72.33 C ATOM 184 CG2 ILE A 11 0.923 -2.023 -13.941 1.00 10.44 C ATOM 185 CD1 ILE A 11 3.911 -1.508 -14.380 1.00 14.32 C ATOM 0 H ILE A 11 3.131 -3.680 -14.080 1.00 45.23 H new ATOM 0 HA ILE A 11 1.124 -3.827 -16.220 1.00 65.15 H new ATOM 0 HB ILE A 11 0.855 -1.508 -16.009 1.00 11.33 H new ATOM 0 HG12 ILE A 11 3.175 -0.853 -16.271 1.00 72.33 H new ATOM 0 HG13 ILE A 11 2.478 -0.017 -14.898 1.00 72.33 H new ATOM 0 HG21 ILE A 11 0.634 -1.028 -13.604 1.00 10.44 H new ATOM 0 HG22 ILE A 11 0.037 -2.655 -14.007 1.00 10.44 H new ATOM 0 HG23 ILE A 11 1.626 -2.457 -13.230 1.00 10.44 H new ATOM 0 HD11 ILE A 11 4.739 -0.799 -14.392 1.00 14.32 H new ATOM 0 HD12 ILE A 11 3.546 -1.623 -13.359 1.00 14.32 H new ATOM 0 HD13 ILE A 11 4.255 -2.473 -14.753 1.00 14.32 H new ATOM 197 N ALA A 12 4.171 -3.870 -16.728 1.00 34.21 N ATOM 198 CA ALA A 12 5.259 -3.815 -17.697 1.00 21.10 C ATOM 199 C ALA A 12 5.809 -5.208 -17.984 1.00 61.51 C ATOM 200 O ALA A 12 6.889 -5.354 -18.558 1.00 63.12 O ATOM 201 CB ALA A 12 6.367 -2.902 -17.195 1.00 72.21 C ATOM 0 H ALA A 12 4.346 -4.483 -15.932 1.00 34.21 H new ATOM 0 HA ALA A 12 4.863 -3.410 -18.628 1.00 21.10 H new ATOM 0 HB1 ALA A 12 7.173 -2.870 -17.928 1.00 72.21 H new ATOM 0 HB2 ALA A 12 5.971 -1.897 -17.047 1.00 72.21 H new ATOM 0 HB3 ALA A 12 6.752 -3.283 -16.249 1.00 72.21 H new