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+ -136:sc= 0.0742 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.748 -0.086 0.154 1.00 75.10 N ATOM 2 CA PHE A 1 2.427 -0.056 -1.136 1.00 71.40 C ATOM 3 C PHE A 1 1.496 -0.521 -2.252 1.00 15.20 C ATOM 4 O PHE A 1 0.377 -0.969 -1.997 1.00 21.44 O ATOM 5 CB PHE A 1 3.676 -0.939 -1.099 1.00 3.12 C ATOM 6 CG PHE A 1 3.506 -2.249 -1.813 1.00 20.43 C ATOM 7 CD1 PHE A 1 2.803 -3.288 -1.224 1.00 24.23 C ATOM 8 CD2 PHE A 1 4.049 -2.443 -3.073 1.00 2.43 C ATOM 9 CE1 PHE A 1 2.645 -4.495 -1.878 1.00 75.31 C ATOM 10 CE2 PHE A 1 3.893 -3.647 -3.732 1.00 62.20 C ATOM 11 CZ PHE A 1 3.191 -4.675 -3.134 1.00 21.25 C ATOM 0 H1 PHE A 1 1.965 0.784 0.681 1.00 75.10 H new ATOM 0 H2 PHE A 1 0.721 -0.153 0.004 1.00 75.10 H new ATOM 0 H3 PHE A 1 2.073 -0.910 0.698 1.00 75.10 H new ATOM 0 HA PHE A 1 2.723 0.973 -1.339 1.00 71.40 H new ATOM 0 HB2 PHE A 1 4.508 -0.396 -1.547 1.00 3.12 H new ATOM 0 HB3 PHE A 1 3.943 -1.133 -0.060 1.00 3.12 H new ATOM 0 HD1 PHE A 1 2.374 -3.153 -0.242 1.00 24.23 H new ATOM 0 HD2 PHE A 1 4.601 -1.644 -3.545 1.00 2.43 H new ATOM 0 HE1 PHE A 1 2.095 -5.297 -1.408 1.00 75.31 H new ATOM 0 HE2 PHE A 1 4.320 -3.784 -4.715 1.00 62.20 H new ATOM 0 HZ PHE A 1 3.069 -5.617 -3.647 1.00 21.25 H new ATOM 21 N LEU A 2 1.964 -0.409 -3.490 1.00 22.40 N ATOM 22 CA LEU A 2 1.174 -0.817 -4.647 1.00 2.03 C ATOM 23 C LEU A 2 1.758 -2.071 -5.290 1.00 53.22 C ATOM 24 O LEU A 2 2.861 -2.062 -5.836 1.00 42.12 O ATOM 25 CB LEU A 2 1.114 0.316 -5.673 1.00 20.13 C ATOM 26 CG LEU A 2 -0.125 1.211 -5.613 1.00 24.40 C ATOM 27 CD1 LEU A 2 0.278 2.676 -5.566 1.00 55.52 C ATOM 28 CD2 LEU A 2 -1.034 0.943 -6.803 1.00 61.24 C ATOM 0 H LEU A 2 2.887 -0.039 -3.719 1.00 22.40 H new ATOM 0 HA LEU A 2 0.164 -1.043 -4.305 1.00 2.03 H new ATOM 0 HB2 LEU A 2 1.997 0.942 -5.545 1.00 20.13 H new ATOM 0 HB3 LEU A 2 1.175 -0.120 -6.670 1.00 20.13 H new ATOM 0 HG LEU A 2 -0.676 0.978 -4.702 1.00 24.40 H new ATOM 0 HD11 LEU A 2 -0.616 3.298 -5.524 1.00 55.52 H new ATOM 0 HD12 LEU A 2 0.888 2.857 -4.681 1.00 55.52 H new ATOM 0 HD13 LEU A 2 0.851 2.925 -6.459 1.00 55.52 H new ATOM 0 HD21 LEU A 2 -1.910 1.588 -6.744 1.00 61.24 H new ATOM 0 HD22 LEU A 2 -0.494 1.148 -7.727 1.00 61.24 H new ATOM 0 HD23 LEU A 2 -1.350 -0.100 -6.792 1.00 61.24 H new ATOM 40 N PRO A 3 1.000 -3.176 -5.227 1.00 40.25 N ATOM 41 CA PRO A 3 1.421 -4.457 -5.801 1.00 75.54 C ATOM 42 C PRO A 3 1.433 -4.434 -7.326 1.00 13.10 C ATOM 43 O PRO A 3 1.753 -5.434 -7.970 1.00 42.31 O ATOM 44 CB PRO A 3 0.363 -5.439 -5.290 1.00 51.02 C ATOM 45 CG PRO A 3 -0.841 -4.600 -5.036 1.00 55.33 C ATOM 46 CD PRO A 3 -0.326 -3.259 -4.592 1.00 43.10 C ATOM 0 HA PRO A 3 2.440 -4.717 -5.513 1.00 75.54 H new ATOM 0 HB2 PRO A 3 0.156 -6.216 -6.026 1.00 51.02 H new ATOM 0 HB3 PRO A 3 0.695 -5.941 -4.381 1.00 51.02 H new ATOM 0 HG2 PRO A 3 -1.448 -4.506 -5.936 1.00 55.33 H new ATOM 0 HG3 PRO A 3 -1.474 -5.048 -4.270 1.00 55.33 H new ATOM 0 HD2 PRO A 3 -0.979 -2.450 -4.918 1.00 43.10 H new ATOM 0 HD3 PRO A 3 -0.256 -3.195 -3.506 1.00 43.10 H new ATOM 54 N LEU A 4 1.082 -3.287 -7.898 1.00 24.20 N ATOM 55 CA LEU A 4 1.054 -3.133 -9.348 1.00 74.24 C ATOM 56 C LEU A 4 2.375 -2.570 -9.863 1.00 32.35 C ATOM 57 O LEU A 4 2.745 -2.785 -11.017 1.00 54.13 O ATOM 58 CB LEU A 4 -0.099 -2.216 -9.761 1.00 34.42 C ATOM 59 CG LEU A 4 -1.489 -2.622 -9.267 1.00 43.23 C ATOM 60 CD1 LEU A 4 -2.548 -1.686 -9.827 1.00 53.52 C ATOM 61 CD2 LEU A 4 -1.791 -4.063 -9.651 1.00 14.02 C ATOM 0 H LEU A 4 0.813 -2.451 -7.380 1.00 24.20 H new ATOM 0 HA LEU A 4 0.904 -4.118 -9.790 1.00 74.24 H new ATOM 0 HB2 LEU A 4 0.115 -1.211 -9.398 1.00 34.42 H new ATOM 0 HB3 LEU A 4 -0.123 -2.163 -10.849 1.00 34.42 H new ATOM 0 HG LEU A 4 -1.504 -2.546 -8.180 1.00 43.23 H new ATOM 0 HD11 LEU A 4 -3.530 -1.990 -9.465 1.00 53.52 H new ATOM 0 HD12 LEU A 4 -2.341 -0.666 -9.502 1.00 53.52 H new ATOM 0 HD13 LEU A 4 -2.533 -1.730 -10.916 1.00 53.52 H new ATOM 0 HD21 LEU A 4 -2.784 -4.335 -9.292 1.00 14.02 H new ATOM 0 HD22 LEU A 4 -1.757 -4.165 -10.736 1.00 14.02 H new ATOM 0 HD23 LEU A 4 -1.049 -4.723 -9.201 1.00 14.02 H new ATOM 73 N ILE A 5 3.082 -1.852 -8.997 1.00 43.44 N ATOM 74 CA ILE A 5 4.364 -1.261 -9.363 1.00 73.25 C ATOM 75 C ILE A 5 5.426 -2.336 -9.567 1.00 21.01 C ATOM 76 O ILE A 5 6.270 -2.229 -10.456 1.00 20.23 O ATOM 77 CB ILE A 5 4.853 -0.268 -8.292 1.00 74.34 C ATOM 78 CG1 ILE A 5 5.601 -1.009 -7.182 1.00 71.44 C ATOM 79 CG2 ILE A 5 3.679 0.512 -7.718 1.00 63.33 C ATOM 80 CD1 ILE A 5 5.954 -0.132 -6.002 1.00 31.12 C ATOM 0 H ILE A 5 2.789 -1.665 -8.038 1.00 43.44 H new ATOM 0 HA ILE A 5 4.209 -0.725 -10.299 1.00 73.25 H new ATOM 0 HB ILE A 5 5.540 0.438 -8.758 1.00 74.34 H new ATOM 0 HG12 ILE A 5 4.989 -1.841 -6.835 1.00 71.44 H new ATOM 0 HG13 ILE A 5 6.516 -1.436 -7.594 1.00 71.44 H new ATOM 0 HG21 ILE A 5 4.040 1.210 -6.962 1.00 63.33 H new ATOM 0 HG22 ILE A 5 3.185 1.066 -8.516 1.00 63.33 H new ATOM 0 HG23 ILE A 5 2.970 -0.180 -7.263 1.00 63.33 H new ATOM 0 HD11 ILE A 5 6.482 -0.723 -5.254 1.00 31.12 H new ATOM 0 HD12 ILE A 5 6.593 0.686 -6.335 1.00 31.12 H new ATOM 0 HD13 ILE A 5 5.042 0.274 -5.565 1.00 31.12 H new ATOM 92 N GLY A 6 5.377 -3.374 -8.737 1.00 51.11 N ATOM 93 CA GLY A 6 6.339 -4.455 -8.843 1.00 44.24 C ATOM 94 C GLY A 6 5.967 -5.460 -9.915 1.00 52.55 C ATOM 95 O GLY A 6 6.775 -6.311 -10.285 1.00 63.13 O ATOM 0 H GLY A 6 4.688 -3.485 -7.993 1.00 51.11 H new ATOM 0 HA2 GLY A 6 7.323 -4.041 -9.063 1.00 44.24 H new ATOM 0 HA3 GLY A 6 6.415 -4.965 -7.883 1.00 44.24 H new ATOM 99 N ARG A 7 4.739 -5.362 -10.415 1.00 1.12 N ATOM 100 CA ARG A 7 4.260 -6.271 -11.449 1.00 22.43 C ATOM 101 C ARG A 7 4.309 -5.608 -12.822 1.00 1.32 C ATOM 102 O ARG A 7 4.512 -6.273 -13.838 1.00 12.13 O ATOM 103 CB ARG A 7 2.832 -6.723 -11.139 1.00 54.31 C ATOM 104 CG ARG A 7 2.014 -7.050 -12.378 1.00 64.11 C ATOM 105 CD ARG A 7 1.243 -5.837 -12.873 1.00 52.12 C ATOM 106 NE ARG A 7 -0.171 -6.137 -13.086 1.00 45.34 N ATOM 107 CZ ARG A 7 -0.972 -5.398 -13.846 1.00 30.12 C ATOM 108 NH1 ARG A 7 -0.502 -4.322 -14.461 1.00 65.13 N ATOM 109 NH2 ARG A 7 -2.247 -5.736 -13.991 1.00 50.41 N ATOM 0 H ARG A 7 4.058 -4.662 -10.120 1.00 1.12 H new ATOM 0 HA ARG A 7 4.915 -7.142 -11.463 1.00 22.43 H new ATOM 0 HB2 ARG A 7 2.870 -7.603 -10.496 1.00 54.31 H new ATOM 0 HB3 ARG A 7 2.326 -5.939 -10.576 1.00 54.31 H new ATOM 0 HG2 ARG A 7 2.675 -7.409 -13.167 1.00 64.11 H new ATOM 0 HG3 ARG A 7 1.318 -7.858 -12.153 1.00 64.11 H new ATOM 0 HD2 ARG A 7 1.337 -5.028 -12.149 1.00 52.12 H new ATOM 0 HD3 ARG A 7 1.683 -5.483 -13.805 1.00 52.12 H new ATOM 0 HE ARG A 7 -0.564 -6.958 -12.626 1.00 45.34 H new ATOM 0 HH11 ARG A 7 0.477 -4.059 -14.352 1.00 65.13 H new ATOM 0 HH12 ARG A 7 -1.120 -3.757 -15.044 1.00 65.13 H new ATOM 0 HH21 ARG A 7 -2.612 -6.563 -13.519 1.00 50.41 H new ATOM 0 HH22 ARG A 7 -2.862 -5.169 -14.574 1.00 50.41 H new ATOM 123 N VAL A 8 4.121 -4.292 -12.844 1.00 43.15 N ATOM 124 CA VAL A 8 4.144 -3.538 -14.092 1.00 45.21 C ATOM 125 C VAL A 8 5.352 -3.918 -14.942 1.00 34.21 C ATOM 126 O VAL A 8 5.297 -3.877 -16.172 1.00 32.22 O ATOM 127 CB VAL A 8 4.173 -2.020 -13.830 1.00 74.21 C ATOM 128 CG1 VAL A 8 5.486 -1.615 -13.179 1.00 1.13 C ATOM 129 CG2 VAL A 8 3.951 -1.252 -15.124 1.00 73.44 C ATOM 0 H VAL A 8 3.951 -3.726 -12.012 1.00 43.15 H new ATOM 0 HA VAL A 8 3.230 -3.790 -14.630 1.00 45.21 H new ATOM 0 HB VAL A 8 3.363 -1.772 -13.143 1.00 74.21 H new ATOM 0 HG11 VAL A 8 5.488 -0.540 -13.002 1.00 1.13 H new ATOM 0 HG12 VAL A 8 5.599 -2.139 -12.230 1.00 1.13 H new ATOM 0 HG13 VAL A 8 6.314 -1.875 -13.838 1.00 1.13 H new ATOM 0 HG21 VAL A 8 3.975 -0.181 -14.920 1.00 73.44 H new ATOM 0 HG22 VAL A 8 4.737 -1.503 -15.836 1.00 73.44 H new ATOM 0 HG23 VAL A 8 2.982 -1.520 -15.544 1.00 73.44 H new ATOM 139 N LEU A 9 6.441 -4.289 -14.279 1.00 24.10 N ATOM 140 CA LEU A 9 7.664 -4.678 -14.973 1.00 70.33 C ATOM 141 C LEU A 9 7.391 -5.801 -15.969 1.00 31.33 C ATOM 142 O LEU A 9 7.933 -5.810 -17.074 1.00 32.21 O ATOM 143 CB LEU A 9 8.727 -5.121 -13.966 1.00 71.14 C ATOM 144 CG LEU A 9 8.518 -6.496 -13.330 1.00 55.23 C ATOM 145 CD1 LEU A 9 9.129 -7.584 -14.199 1.00 22.45 C ATOM 146 CD2 LEU A 9 9.111 -6.531 -11.930 1.00 24.43 C ATOM 0 H LEU A 9 6.503 -4.329 -13.262 1.00 24.10 H new ATOM 0 HA LEU A 9 8.032 -3.811 -15.522 1.00 70.33 H new ATOM 0 HB2 LEU A 9 9.696 -5.117 -14.466 1.00 71.14 H new ATOM 0 HB3 LEU A 9 8.776 -4.378 -13.170 1.00 71.14 H new ATOM 0 HG LEU A 9 7.447 -6.681 -13.253 1.00 55.23 H new ATOM 0 HD11 LEU A 9 8.971 -8.555 -13.731 1.00 22.45 H new ATOM 0 HD12 LEU A 9 8.657 -7.573 -15.181 1.00 22.45 H new ATOM 0 HD13 LEU A 9 10.198 -7.404 -14.309 1.00 22.45 H new ATOM 0 HD21 LEU A 9 8.953 -7.517 -11.493 1.00 24.43 H new ATOM 0 HD22 LEU A 9 10.180 -6.324 -11.982 1.00 24.43 H new ATOM 0 HD23 LEU A 9 8.626 -5.777 -11.310 1.00 24.43 H new ATOM 158 N SER A 10 6.545 -6.746 -15.570 1.00 23.23 N ATOM 159 CA SER A 10 6.201 -7.875 -16.426 1.00 61.11 C ATOM 160 C SER A 10 4.818 -7.688 -17.041 1.00 74.15 C ATOM 161 O SER A 10 4.547 -8.163 -18.143 1.00 74.24 O ATOM 162 CB SER A 10 6.245 -9.180 -15.628 1.00 53.31 C ATOM 163 OG SER A 10 7.328 -9.994 -16.041 1.00 5.02 O ATOM 0 H SER A 10 6.085 -6.752 -14.659 1.00 23.23 H new ATOM 0 HA SER A 10 6.934 -7.925 -17.231 1.00 61.11 H new ATOM 0 HB2 SER A 10 6.338 -8.957 -14.565 1.00 53.31 H new ATOM 0 HB3 SER A 10 5.308 -9.722 -15.759 1.00 53.31 H new ATOM 0 HG SER A 10 7.335 -10.821 -15.515 1.00 5.02 H new ATOM 169 N GLY A 11 3.945 -6.991 -16.320 1.00 32.43 N ATOM 170 CA GLY A 11 2.600 -6.753 -16.810 1.00 33.35 C ATOM 171 C GLY A 11 2.576 -5.837 -18.017 1.00 10.45 C ATOM 172 O GLY A 11 1.630 -5.861 -18.804 1.00 14.11 O ATOM 0 H GLY A 11 4.145 -6.587 -15.405 1.00 32.43 H new ATOM 0 HA2 GLY A 11 2.138 -7.705 -17.071 1.00 33.35 H new ATOM 0 HA3 GLY A 11 1.999 -6.315 -16.013 1.00 33.35 H new ATOM 176 N ILE A 12 3.618 -5.025 -18.162 1.00 22.41 N ATOM 177 CA ILE A 12 3.712 -4.097 -19.281 1.00 43.52 C ATOM 178 C ILE A 12 4.292 -4.780 -20.515 1.00 42.41 C ATOM 179 O ILE A 12 3.990 -4.401 -21.648 1.00 30.04 O ATOM 180 CB ILE A 12 4.582 -2.875 -18.928 1.00 32.41 C ATOM 181 CG1 ILE A 12 4.361 -1.753 -19.944 1.00 71.44 C ATOM 182 CG2 ILE A 12 6.051 -3.268 -18.876 1.00 34.54 C ATOM 183 CD1 ILE A 12 5.019 -0.448 -19.556 1.00 0.00 C ATOM 0 H ILE A 12 4.409 -4.991 -17.518 1.00 22.41 H new ATOM 0 HA ILE A 12 2.698 -3.761 -19.498 1.00 43.52 H new ATOM 0 HB ILE A 12 4.288 -2.511 -17.944 1.00 32.41 H new ATOM 0 HG12 ILE A 12 4.746 -2.070 -20.913 1.00 71.44 H new ATOM 0 HG13 ILE A 12 3.290 -1.589 -20.065 1.00 71.44 H new ATOM 0 HG21 ILE A 12 6.653 -2.394 -18.626 1.00 34.54 H new ATOM 0 HG22 ILE A 12 6.195 -4.037 -18.118 1.00 34.54 H new ATOM 0 HG23 ILE A 12 6.359 -3.654 -19.848 1.00 34.54 H new ATOM 0 HD11 ILE A 12 4.820 0.301 -20.322 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.617 -0.107 -18.602 1.00 0.00 H new ATOM 0 HD13 ILE A 12 6.095 -0.596 -19.464 1.00 0.00 H new