USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 PHE N :NH3+ -132:sc= 0.044 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.003 -0.131 0.100 1.00 4.30 N ATOM 2 CA PHE A 1 1.798 -0.121 -1.122 1.00 44.55 C ATOM 3 C PHE A 1 0.954 -0.535 -2.324 1.00 12.31 C ATOM 4 O PHE A 1 -0.202 -0.935 -2.177 1.00 0.52 O ATOM 5 CB PHE A 1 3.000 -1.057 -0.982 1.00 61.24 C ATOM 6 CG PHE A 1 2.838 -2.355 -1.722 1.00 2.35 C ATOM 7 CD1 PHE A 1 2.042 -3.365 -1.208 1.00 35.22 C ATOM 8 CD2 PHE A 1 3.483 -2.564 -2.930 1.00 2.02 C ATOM 9 CE1 PHE A 1 1.890 -4.560 -1.886 1.00 21.34 C ATOM 10 CE2 PHE A 1 3.335 -3.757 -3.612 1.00 42.43 C ATOM 11 CZ PHE A 1 2.539 -4.756 -3.089 1.00 73.50 C ATOM 0 H1 PHE A 1 1.157 0.755 0.622 1.00 4.30 H new ATOM 0 H2 PHE A 1 -0.005 -0.220 -0.142 1.00 4.30 H new ATOM 0 H3 PHE A 1 1.289 -0.936 0.693 1.00 4.30 H new ATOM 0 HA PHE A 1 2.155 0.896 -1.284 1.00 44.55 H new ATOM 0 HB2 PHE A 1 3.892 -0.548 -1.348 1.00 61.24 H new ATOM 0 HB3 PHE A 1 3.165 -1.268 0.075 1.00 61.24 H new ATOM 0 HD1 PHE A 1 1.534 -3.217 -0.266 1.00 35.22 H new ATOM 0 HD2 PHE A 1 4.108 -1.786 -3.343 1.00 2.02 H new ATOM 0 HE1 PHE A 1 1.265 -5.339 -1.476 1.00 21.34 H new ATOM 0 HE2 PHE A 1 3.842 -3.907 -4.554 1.00 42.43 H new ATOM 0 HZ PHE A 1 2.424 -5.689 -3.620 1.00 73.50 H new ATOM 21 N LEU A 2 1.538 -0.436 -3.513 1.00 5.44 N ATOM 22 CA LEU A 2 0.841 -0.799 -4.741 1.00 73.11 C ATOM 23 C LEU A 2 1.423 -2.075 -5.341 1.00 43.21 C ATOM 24 O LEU A 2 2.571 -2.113 -5.786 1.00 74.11 O ATOM 25 CB LEU A 2 0.927 0.341 -5.757 1.00 3.53 C ATOM 26 CG LEU A 2 -0.270 1.292 -5.802 1.00 64.02 C ATOM 27 CD1 LEU A 2 0.039 2.575 -5.046 1.00 52.14 C ATOM 28 CD2 LEU A 2 -0.653 1.598 -7.243 1.00 10.34 C ATOM 0 H LEU A 2 2.493 -0.107 -3.652 1.00 5.44 H new ATOM 0 HA LEU A 2 -0.205 -0.979 -4.495 1.00 73.11 H new ATOM 0 HB2 LEU A 2 1.822 0.925 -5.543 1.00 3.53 H new ATOM 0 HB3 LEU A 2 1.059 -0.092 -6.749 1.00 3.53 H new ATOM 0 HG LEU A 2 -1.116 0.805 -5.318 1.00 64.02 H new ATOM 0 HD11 LEU A 2 -0.824 3.239 -5.089 1.00 52.14 H new ATOM 0 HD12 LEU A 2 0.264 2.339 -4.006 1.00 52.14 H new ATOM 0 HD13 LEU A 2 0.899 3.067 -5.501 1.00 52.14 H new ATOM 0 HD21 LEU A 2 -1.506 2.276 -7.257 1.00 10.34 H new ATOM 0 HD22 LEU A 2 0.190 2.065 -7.752 1.00 10.34 H new ATOM 0 HD23 LEU A 2 -0.917 0.672 -7.754 1.00 10.34 H new ATOM 40 N PRO A 3 0.615 -3.145 -5.357 1.00 15.34 N ATOM 41 CA PRO A 3 1.027 -4.441 -5.902 1.00 63.21 C ATOM 42 C PRO A 3 1.177 -4.410 -7.419 1.00 65.52 C ATOM 43 O PRO A 3 1.512 -5.420 -8.041 1.00 12.01 O ATOM 44 CB PRO A 3 -0.115 -5.376 -5.497 1.00 23.44 C ATOM 45 CG PRO A 3 -1.298 -4.485 -5.344 1.00 14.10 C ATOM 46 CD PRO A 3 -0.765 -3.171 -4.843 1.00 74.02 C ATOM 0 HA PRO A 3 2.002 -4.750 -5.526 1.00 63.21 H new ATOM 0 HB2 PRO A 3 -0.290 -6.139 -6.255 1.00 23.44 H new ATOM 0 HB3 PRO A 3 0.111 -5.897 -4.567 1.00 23.44 H new ATOM 0 HG2 PRO A 3 -1.817 -4.359 -6.294 1.00 14.10 H new ATOM 0 HG3 PRO A 3 -2.017 -4.908 -4.642 1.00 14.10 H new ATOM 0 HD2 PRO A 3 -1.350 -2.331 -5.218 1.00 74.02 H new ATOM 0 HD3 PRO A 3 -0.790 -3.116 -3.755 1.00 74.02 H new ATOM 54 N LEU A 4 0.929 -3.247 -8.010 1.00 40.01 N ATOM 55 CA LEU A 4 1.037 -3.085 -9.456 1.00 3.52 C ATOM 56 C LEU A 4 2.424 -2.582 -9.845 1.00 70.20 C ATOM 57 O LEU A 4 2.885 -2.808 -10.964 1.00 52.34 O ATOM 58 CB LEU A 4 -0.030 -2.112 -9.961 1.00 31.20 C ATOM 59 CG LEU A 4 -1.475 -2.453 -9.596 1.00 33.13 C ATOM 60 CD1 LEU A 4 -2.436 -1.471 -10.248 1.00 34.34 C ATOM 61 CD2 LEU A 4 -1.807 -3.880 -10.007 1.00 70.12 C ATOM 0 H LEU A 4 0.652 -2.402 -7.511 1.00 40.01 H new ATOM 0 HA LEU A 4 0.880 -4.059 -9.919 1.00 3.52 H new ATOM 0 HB2 LEU A 4 0.198 -1.120 -9.571 1.00 31.20 H new ATOM 0 HB3 LEU A 4 0.045 -2.053 -11.047 1.00 31.20 H new ATOM 0 HG LEU A 4 -1.585 -2.373 -8.514 1.00 33.13 H new ATOM 0 HD11 LEU A 4 -3.460 -1.729 -9.977 1.00 34.34 H new ATOM 0 HD12 LEU A 4 -2.213 -0.461 -9.904 1.00 34.34 H new ATOM 0 HD13 LEU A 4 -2.325 -1.518 -11.331 1.00 34.34 H new ATOM 0 HD21 LEU A 4 -2.839 -4.105 -9.739 1.00 70.12 H new ATOM 0 HD22 LEU A 4 -1.680 -3.987 -11.084 1.00 70.12 H new ATOM 0 HD23 LEU A 4 -1.140 -4.571 -9.492 1.00 70.12 H new ATOM 73 N ILE A 5 3.084 -1.903 -8.913 1.00 44.15 N ATOM 74 CA ILE A 5 4.420 -1.372 -9.158 1.00 73.14 C ATOM 75 C ILE A 5 5.445 -2.495 -9.271 1.00 4.20 C ATOM 76 O ILE A 5 6.373 -2.424 -10.076 1.00 2.22 O ATOM 77 CB ILE A 5 4.854 -0.405 -8.042 1.00 5.33 C ATOM 78 CG1 ILE A 5 5.467 -1.181 -6.874 1.00 74.30 C ATOM 79 CG2 ILE A 5 3.670 0.426 -7.570 1.00 25.13 C ATOM 80 CD1 ILE A 5 5.751 -0.324 -5.661 1.00 13.42 C ATOM 0 H ILE A 5 2.716 -1.707 -7.982 1.00 44.15 H new ATOM 0 HA ILE A 5 4.376 -0.828 -10.101 1.00 73.14 H new ATOM 0 HB ILE A 5 5.610 0.271 -8.441 1.00 5.33 H new ATOM 0 HG12 ILE A 5 4.790 -1.987 -6.589 1.00 74.30 H new ATOM 0 HG13 ILE A 5 6.395 -1.646 -7.205 1.00 74.30 H new ATOM 0 HG21 ILE A 5 3.993 1.105 -6.781 1.00 25.13 H new ATOM 0 HG22 ILE A 5 3.275 1.003 -8.406 1.00 25.13 H new ATOM 0 HG23 ILE A 5 2.893 -0.234 -7.185 1.00 25.13 H new ATOM 0 HD11 ILE A 5 6.184 -0.940 -4.873 1.00 13.42 H new ATOM 0 HD12 ILE A 5 6.452 0.466 -5.930 1.00 13.42 H new ATOM 0 HD13 ILE A 5 4.822 0.121 -5.304 1.00 13.42 H new ATOM 92 N GLY A 6 5.270 -3.533 -8.459 1.00 4.24 N ATOM 93 CA GLY A 6 6.187 -4.657 -8.484 1.00 24.32 C ATOM 94 C GLY A 6 5.875 -5.635 -9.599 1.00 61.31 C ATOM 95 O GLY A 6 6.684 -6.509 -9.912 1.00 33.32 O ATOM 0 H GLY A 6 4.509 -3.615 -7.784 1.00 4.24 H new ATOM 0 HA2 GLY A 6 7.206 -4.288 -8.603 1.00 24.32 H new ATOM 0 HA3 GLY A 6 6.146 -5.177 -7.527 1.00 24.32 H new ATOM 99 N ARG A 7 4.698 -5.489 -10.200 1.00 25.55 N ATOM 100 CA ARG A 7 4.280 -6.369 -11.284 1.00 61.13 C ATOM 101 C ARG A 7 4.493 -5.700 -12.639 1.00 71.43 C ATOM 102 O ARG A 7 4.795 -6.365 -13.631 1.00 4.34 O ATOM 103 CB ARG A 7 2.809 -6.754 -11.119 1.00 13.21 C ATOM 104 CG ARG A 7 2.106 -7.053 -12.433 1.00 21.40 C ATOM 105 CD ARG A 7 1.429 -5.814 -12.998 1.00 32.54 C ATOM 106 NE ARG A 7 0.179 -6.137 -13.681 1.00 21.40 N ATOM 107 CZ ARG A 7 -0.909 -6.573 -13.056 1.00 20.21 C ATOM 108 NH1 ARG A 7 -0.901 -6.737 -11.740 1.00 41.12 N ATOM 109 NH2 ARG A 7 -2.008 -6.846 -13.747 1.00 54.31 N ATOM 0 H ARG A 7 4.018 -4.770 -9.954 1.00 25.55 H new ATOM 0 HA ARG A 7 4.891 -7.271 -11.243 1.00 61.13 H new ATOM 0 HB2 ARG A 7 2.742 -7.630 -10.473 1.00 13.21 H new ATOM 0 HB3 ARG A 7 2.285 -5.944 -10.613 1.00 13.21 H new ATOM 0 HG2 ARG A 7 2.828 -7.435 -13.154 1.00 21.40 H new ATOM 0 HG3 ARG A 7 1.364 -7.836 -12.280 1.00 21.40 H new ATOM 0 HD2 ARG A 7 1.229 -5.110 -12.190 1.00 32.54 H new ATOM 0 HD3 ARG A 7 2.105 -5.317 -13.694 1.00 32.54 H new ATOM 0 HE ARG A 7 0.139 -6.021 -14.694 1.00 21.40 H new ATOM 0 HH11 ARG A 7 -0.058 -6.528 -11.205 1.00 41.12 H new ATOM 0 HH12 ARG A 7 -1.738 -7.072 -11.263 1.00 41.12 H new ATOM 0 HH21 ARG A 7 -2.018 -6.721 -14.759 1.00 54.31 H new ATOM 0 HH22 ARG A 7 -2.843 -7.181 -13.266 1.00 54.31 H new ATOM 123 N VAL A 8 4.332 -4.381 -12.674 1.00 61.33 N ATOM 124 CA VAL A 8 4.507 -3.622 -13.907 1.00 20.32 C ATOM 125 C VAL A 8 5.785 -4.034 -14.629 1.00 10.20 C ATOM 126 O VAL A 8 5.861 -3.982 -15.857 1.00 63.13 O ATOM 127 CB VAL A 8 4.551 -2.107 -13.632 1.00 20.55 C ATOM 128 CG1 VAL A 8 5.806 -1.742 -12.853 1.00 73.21 C ATOM 129 CG2 VAL A 8 4.476 -1.327 -14.935 1.00 64.12 C ATOM 0 H VAL A 8 4.081 -3.816 -11.863 1.00 61.33 H new ATOM 0 HA VAL A 8 3.648 -3.844 -14.540 1.00 20.32 H new ATOM 0 HB VAL A 8 3.686 -1.840 -13.025 1.00 20.55 H new ATOM 0 HG11 VAL A 8 5.820 -0.668 -12.668 1.00 73.21 H new ATOM 0 HG12 VAL A 8 5.811 -2.274 -11.902 1.00 73.21 H new ATOM 0 HG13 VAL A 8 6.687 -2.022 -13.430 1.00 73.21 H new ATOM 0 HG21 VAL A 8 4.508 -0.259 -14.722 1.00 64.12 H new ATOM 0 HG22 VAL A 8 5.321 -1.596 -15.569 1.00 64.12 H new ATOM 0 HG23 VAL A 8 3.545 -1.566 -15.449 1.00 64.12 H new ATOM 139 N LEU A 9 6.787 -4.443 -13.859 1.00 62.22 N ATOM 140 CA LEU A 9 8.064 -4.865 -14.425 1.00 72.13 C ATOM 141 C LEU A 9 7.859 -5.931 -15.497 1.00 54.53 C ATOM 142 O LEU A 9 8.483 -5.888 -16.557 1.00 44.50 O ATOM 143 CB LEU A 9 8.980 -5.403 -13.324 1.00 55.13 C ATOM 144 CG LEU A 9 10.477 -5.164 -13.520 1.00 40.25 C ATOM 145 CD1 LEU A 9 10.927 -5.682 -14.878 1.00 11.42 C ATOM 146 CD2 LEU A 9 10.804 -3.685 -13.377 1.00 3.34 C ATOM 0 H LEU A 9 6.740 -4.492 -12.841 1.00 62.22 H new ATOM 0 HA LEU A 9 8.533 -3.996 -14.887 1.00 72.13 H new ATOM 0 HB2 LEU A 9 8.681 -4.952 -12.378 1.00 55.13 H new ATOM 0 HB3 LEU A 9 8.813 -6.476 -13.232 1.00 55.13 H new ATOM 0 HG LEU A 9 11.017 -5.712 -12.748 1.00 40.25 H new ATOM 0 HD11 LEU A 9 11.995 -5.503 -15.000 1.00 11.42 H new ATOM 0 HD12 LEU A 9 10.728 -6.752 -14.943 1.00 11.42 H new ATOM 0 HD13 LEU A 9 10.380 -5.163 -15.665 1.00 11.42 H new ATOM 0 HD21 LEU A 9 11.874 -3.533 -13.520 1.00 3.34 H new ATOM 0 HD22 LEU A 9 10.254 -3.117 -14.127 1.00 3.34 H new ATOM 0 HD23 LEU A 9 10.519 -3.344 -12.382 1.00 3.34 H new ATOM 158 N SER A 10 6.977 -6.885 -15.215 1.00 4.30 N ATOM 159 CA SER A 10 6.690 -7.963 -16.154 1.00 45.53 C ATOM 160 C SER A 10 5.362 -7.723 -16.866 1.00 65.53 C ATOM 161 O SER A 10 5.174 -8.139 -18.009 1.00 21.12 O ATOM 162 CB SER A 10 6.657 -9.307 -15.425 1.00 74.25 C ATOM 163 OG SER A 10 6.963 -10.373 -16.308 1.00 34.35 O ATOM 0 H SER A 10 6.449 -6.933 -14.344 1.00 4.30 H new ATOM 0 HA SER A 10 7.484 -7.983 -16.901 1.00 45.53 H new ATOM 0 HB2 SER A 10 7.372 -9.296 -14.602 1.00 74.25 H new ATOM 0 HB3 SER A 10 5.671 -9.464 -14.989 1.00 74.25 H new ATOM 0 HG SER A 10 6.937 -11.221 -15.818 1.00 34.35 H new ATOM 169 N GLY A 11 4.443 -7.050 -16.181 1.00 45.20 N ATOM 170 CA GLY A 11 3.144 -6.766 -16.762 1.00 63.54 C ATOM 171 C GLY A 11 3.231 -5.817 -17.941 1.00 0.13 C ATOM 172 O GLY A 11 2.363 -5.820 -18.814 1.00 32.11 O ATOM 0 H GLY A 11 4.575 -6.696 -15.233 1.00 45.20 H new ATOM 0 HA2 GLY A 11 2.682 -7.699 -17.084 1.00 63.54 H new ATOM 0 HA3 GLY A 11 2.495 -6.335 -16.000 1.00 63.54 H new ATOM 176 N ILE A 12 4.280 -5.001 -17.965 1.00 74.22 N ATOM 177 CA ILE A 12 4.475 -4.042 -19.045 1.00 3.31 C ATOM 178 C ILE A 12 5.102 -4.708 -20.265 1.00 42.41 C ATOM 179 O ILE A 12 4.880 -4.284 -21.400 1.00 44.41 O ATOM 180 CB ILE A 12 5.367 -2.868 -18.600 1.00 2.41 C ATOM 181 CG1 ILE A 12 5.243 -1.703 -19.584 1.00 45.05 C ATOM 182 CG2 ILE A 12 6.816 -3.318 -18.483 1.00 13.44 C ATOM 183 CD1 ILE A 12 5.760 -0.391 -19.036 1.00 73.05 C ATOM 0 H ILE A 12 5.007 -4.985 -17.250 1.00 74.22 H new ATOM 0 HA ILE A 12 3.489 -3.659 -19.310 1.00 3.31 H new ATOM 0 HB ILE A 12 5.032 -2.528 -17.620 1.00 2.41 H new ATOM 0 HG12 ILE A 12 5.790 -1.948 -20.495 1.00 45.05 H new ATOM 0 HG13 ILE A 12 4.196 -1.584 -19.863 1.00 45.05 H new ATOM 0 HG21 ILE A 12 7.434 -2.477 -18.168 1.00 13.44 H new ATOM 0 HG22 ILE A 12 6.890 -4.119 -17.747 1.00 13.44 H new ATOM 0 HG23 ILE A 12 7.164 -3.681 -19.450 1.00 13.44 H new ATOM 0 HD11 ILE A 12 5.640 0.390 -19.787 1.00 73.05 H new ATOM 0 HD12 ILE A 12 5.197 -0.123 -18.142 1.00 73.05 H new ATOM 0 HD13 ILE A 12 6.815 -0.493 -18.783 1.00 73.05 H new