USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.0363 X(o=-0.036,f=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N ALA A 3 2.482 -3.828 0.782 1.00 24.02 N ATOM 19 CA ALA A 3 1.796 -4.752 1.677 1.00 65.13 C ATOM 20 C ALA A 3 1.088 -5.852 0.892 1.00 3.55 C ATOM 21 O ALA A 3 0.856 -6.946 1.409 1.00 50.53 O ATOM 22 CB ALA A 3 0.803 -4.001 2.551 1.00 61.01 C ATOM 0 HA ALA A 3 2.543 -5.222 2.317 1.00 65.13 H new ATOM 0 HB1 ALA A 3 0.298 -4.703 3.214 1.00 61.01 H new ATOM 0 HB2 ALA A 3 1.332 -3.257 3.146 1.00 61.01 H new ATOM 0 HB3 ALA A 3 0.066 -3.504 1.920 1.00 61.01 H new ATOM 28 N LEU A 4 0.747 -5.554 -0.356 1.00 75.54 N ATOM 29 CA LEU A 4 0.063 -6.518 -1.213 1.00 25.25 C ATOM 30 C LEU A 4 1.068 -7.374 -1.978 1.00 35.44 C ATOM 31 O LEU A 4 0.716 -8.419 -2.525 1.00 30.23 O ATOM 32 CB LEU A 4 -0.859 -5.794 -2.194 1.00 40.34 C ATOM 33 CG LEU A 4 -2.104 -5.143 -1.590 1.00 43.33 C ATOM 34 CD1 LEU A 4 -2.573 -3.983 -2.455 1.00 63.13 C ATOM 35 CD2 LEU A 4 -3.215 -6.169 -1.423 1.00 64.11 C ATOM 0 H LEU A 4 0.932 -4.654 -0.798 1.00 75.54 H new ATOM 0 HA LEU A 4 -0.535 -7.172 -0.578 1.00 25.25 H new ATOM 0 HB2 LEU A 4 -0.281 -5.023 -2.703 1.00 40.34 H new ATOM 0 HB3 LEU A 4 -1.179 -6.507 -2.954 1.00 40.34 H new ATOM 0 HG LEU A 4 -1.845 -4.754 -0.605 1.00 43.33 H new ATOM 0 HD11 LEU A 4 -3.460 -3.532 -2.009 1.00 63.13 H new ATOM 0 HD12 LEU A 4 -1.782 -3.237 -2.523 1.00 63.13 H new ATOM 0 HD13 LEU A 4 -2.814 -4.348 -3.453 1.00 63.13 H new ATOM 0 HD21 LEU A 4 -4.093 -5.688 -0.992 1.00 64.11 H new ATOM 0 HD22 LEU A 4 -3.472 -6.589 -2.396 1.00 64.11 H new ATOM 0 HD23 LEU A 4 -2.877 -6.967 -0.762 1.00 64.11 H new ATOM 47 N GLN A 5 2.318 -6.925 -2.009 1.00 51.02 N ATOM 48 CA GLN A 5 3.373 -7.651 -2.706 1.00 32.40 C ATOM 49 C GLN A 5 3.769 -8.907 -1.936 1.00 5.31 C ATOM 50 O GLN A 5 4.396 -9.812 -2.487 1.00 21.32 O ATOM 51 CB GLN A 5 4.595 -6.753 -2.904 1.00 52.20 C ATOM 52 CG GLN A 5 5.388 -7.073 -4.161 1.00 11.31 C ATOM 53 CD GLN A 5 5.982 -5.836 -4.807 1.00 33.33 C ATOM 54 OE1 GLN A 5 5.351 -5.198 -5.650 1.00 35.23 O ATOM 55 NE2 GLN A 5 7.202 -5.491 -4.413 1.00 41.15 N ATOM 0 H GLN A 5 2.625 -6.062 -1.560 1.00 51.02 H new ATOM 0 HA GLN A 5 2.990 -7.950 -3.682 1.00 32.40 H new ATOM 0 HB2 GLN A 5 4.269 -5.714 -2.945 1.00 52.20 H new ATOM 0 HB3 GLN A 5 5.249 -6.848 -2.038 1.00 52.20 H new ATOM 0 HG2 GLN A 5 6.189 -7.769 -3.913 1.00 11.31 H new ATOM 0 HG3 GLN A 5 4.739 -7.576 -4.877 1.00 11.31 H new ATOM 0 HE21 GLN A 5 7.688 -6.049 -3.711 1.00 41.15 H new ATOM 0 HE22 GLN A 5 7.653 -4.668 -4.812 1.00 41.15 H new ATOM 64 N ILE A 6 3.401 -8.953 -0.660 1.00 71.32 N ATOM 65 CA ILE A 6 3.718 -10.098 0.185 1.00 71.03 C ATOM 66 C ILE A 6 2.754 -11.252 -0.068 1.00 53.15 C ATOM 67 O ILE A 6 3.152 -12.358 -0.432 1.00 64.43 O ATOM 68 CB ILE A 6 3.673 -9.725 1.678 1.00 5.22 C ATOM 69 CG1 ILE A 6 5.035 -9.196 2.135 1.00 33.30 C ATOM 70 CG2 ILE A 6 3.259 -10.928 2.513 1.00 40.35 C ATOM 71 CD1 ILE A 6 5.288 -7.758 1.741 1.00 15.12 C ATOM 0 H ILE A 6 2.883 -8.211 -0.189 1.00 71.32 H new ATOM 0 HA ILE A 6 4.730 -10.410 -0.073 1.00 71.03 H new ATOM 0 HB ILE A 6 2.932 -8.938 1.818 1.00 5.22 H new ATOM 0 HG12 ILE A 6 5.105 -9.285 3.219 1.00 33.30 H new ATOM 0 HG13 ILE A 6 5.820 -9.823 1.712 1.00 33.30 H new ATOM 0 HG21 ILE A 6 3.232 -10.648 3.566 1.00 40.35 H new ATOM 0 HG22 ILE A 6 2.270 -11.264 2.201 1.00 40.35 H new ATOM 0 HG23 ILE A 6 3.978 -11.735 2.370 1.00 40.35 H new ATOM 0 HD11 ILE A 6 6.271 -7.451 2.098 1.00 15.12 H new ATOM 0 HD12 ILE A 6 5.251 -7.666 0.656 1.00 15.12 H new ATOM 0 HD13 ILE A 6 4.525 -7.119 2.186 1.00 15.12 H new ATOM 83 N PRO A 7 1.453 -10.989 0.126 1.00 32.44 N ATOM 84 CA PRO A 7 0.404 -11.993 -0.077 1.00 53.23 C ATOM 85 C PRO A 7 0.213 -12.342 -1.549 1.00 44.04 C ATOM 86 O PRO A 7 -0.387 -13.364 -1.883 1.00 23.12 O ATOM 87 CB PRO A 7 -0.850 -11.312 0.477 1.00 33.33 C ATOM 88 CG PRO A 7 -0.575 -9.853 0.355 1.00 31.31 C ATOM 89 CD PRO A 7 0.906 -9.693 0.560 1.00 51.31 C ATOM 0 HA PRO A 7 0.644 -12.938 0.411 1.00 53.23 H new ATOM 0 HB2 PRO A 7 -1.737 -11.596 -0.089 1.00 33.33 H new ATOM 0 HB3 PRO A 7 -1.029 -11.596 1.514 1.00 33.33 H new ATOM 0 HG2 PRO A 7 -0.876 -9.479 -0.624 1.00 31.31 H new ATOM 0 HG3 PRO A 7 -1.136 -9.287 1.099 1.00 31.31 H new ATOM 0 HD2 PRO A 7 1.307 -8.870 -0.031 1.00 51.31 H new ATOM 0 HD3 PRO A 7 1.147 -9.484 1.602 1.00 51.31 H new ATOM 97 N PHE A 8 0.728 -11.487 -2.427 1.00 23.11 N ATOM 98 CA PHE A 8 0.614 -11.705 -3.864 1.00 65.42 C ATOM 99 C PHE A 8 1.455 -12.902 -4.301 1.00 10.31 C ATOM 100 O PHE A 8 1.092 -13.623 -5.229 1.00 73.40 O ATOM 101 CB PHE A 8 1.053 -10.454 -4.628 1.00 14.01 C ATOM 102 CG PHE A 8 1.118 -10.652 -6.115 1.00 41.33 C ATOM 103 CD1 PHE A 8 0.081 -11.275 -6.791 1.00 23.11 C ATOM 104 CD2 PHE A 8 2.216 -10.214 -6.838 1.00 40.31 C ATOM 105 CE1 PHE A 8 0.140 -11.459 -8.159 1.00 54.05 C ATOM 106 CE2 PHE A 8 2.280 -10.394 -8.207 1.00 33.40 C ATOM 107 CZ PHE A 8 1.239 -11.017 -8.869 1.00 4.05 C ATOM 0 H PHE A 8 1.228 -10.637 -2.168 1.00 23.11 H new ATOM 0 HA PHE A 8 -0.431 -11.914 -4.092 1.00 65.42 H new ATOM 0 HB2 PHE A 8 0.360 -9.642 -4.408 1.00 14.01 H new ATOM 0 HB3 PHE A 8 2.034 -10.143 -4.268 1.00 14.01 H new ATOM 0 HD1 PHE A 8 -0.783 -11.620 -6.242 1.00 23.11 H new ATOM 0 HD2 PHE A 8 3.032 -9.726 -6.326 1.00 40.31 H new ATOM 0 HE1 PHE A 8 -0.674 -11.949 -8.673 1.00 54.05 H new ATOM 0 HE2 PHE A 8 3.142 -10.048 -8.758 1.00 33.40 H new ATOM 0 HZ PHE A 8 1.285 -11.158 -9.939 1.00 4.05 H new ATOM 117 N ALA A 9 2.581 -13.104 -3.625 1.00 30.53 N ATOM 118 CA ALA A 9 3.473 -14.213 -3.941 1.00 31.11 C ATOM 119 C ALA A 9 2.888 -15.540 -3.469 1.00 72.15 C ATOM 120 O ALA A 9 3.146 -16.588 -4.061 1.00 5.04 O ATOM 121 CB ALA A 9 4.841 -13.985 -3.315 1.00 32.11 C ATOM 0 H ALA A 9 2.897 -12.514 -2.855 1.00 30.53 H new ATOM 0 HA ALA A 9 3.584 -14.260 -5.024 1.00 31.11 H new ATOM 0 HB1 ALA A 9 5.497 -14.821 -3.559 1.00 32.11 H new ATOM 0 HB2 ALA A 9 5.270 -13.062 -3.704 1.00 32.11 H new ATOM 0 HB3 ALA A 9 4.738 -13.909 -2.233 1.00 32.11 H new ATOM 127 N MET A 10 2.099 -15.487 -2.401 1.00 71.43 N ATOM 128 CA MET A 10 1.477 -16.686 -1.851 1.00 70.32 C ATOM 129 C MET A 10 0.152 -16.980 -2.548 1.00 1.11 C ATOM 130 O MET A 10 -0.217 -18.139 -2.735 1.00 1.13 O ATOM 131 CB MET A 10 1.251 -16.525 -0.347 1.00 13.02 C ATOM 132 CG MET A 10 1.875 -17.635 0.484 1.00 14.50 C ATOM 133 SD MET A 10 0.680 -18.453 1.558 1.00 22.15 S ATOM 134 CE MET A 10 1.393 -20.092 1.671 1.00 65.23 C ATOM 0 H MET A 10 1.875 -14.627 -1.899 1.00 71.43 H new ATOM 0 HA MET A 10 2.151 -17.526 -2.022 1.00 70.32 H new ATOM 0 HB2 MET A 10 1.662 -15.568 -0.027 1.00 13.02 H new ATOM 0 HB3 MET A 10 0.179 -16.494 -0.150 1.00 13.02 H new ATOM 0 HG2 MET A 10 2.325 -18.372 -0.181 1.00 14.50 H new ATOM 0 HG3 MET A 10 2.680 -17.221 1.091 1.00 14.50 H new ATOM 0 HE1 MET A 10 0.766 -20.719 2.305 1.00 65.23 H new ATOM 0 HE2 MET A 10 1.456 -20.531 0.675 1.00 65.23 H new ATOM 0 HE3 MET A 10 2.392 -20.025 2.102 1.00 65.23 H new ATOM 144 N GLN A 11 -0.558 -15.923 -2.929 1.00 10.01 N ATOM 145 CA GLN A 11 -1.842 -16.069 -3.604 1.00 32.11 C ATOM 146 C GLN A 11 -1.680 -16.809 -4.928 1.00 34.04 C ATOM 147 O GLN A 11 -2.614 -17.449 -5.410 1.00 31.31 O ATOM 148 CB GLN A 11 -2.474 -14.697 -3.847 1.00 23.23 C ATOM 149 CG GLN A 11 -3.750 -14.752 -4.671 1.00 31.25 C ATOM 150 CD GLN A 11 -3.556 -14.235 -6.082 1.00 71.24 C ATOM 151 OE1 GLN A 11 -3.303 -13.049 -6.292 1.00 41.50 O ATOM 152 NE2 GLN A 11 -3.674 -15.126 -7.061 1.00 10.55 N ATOM 0 H GLN A 11 -0.266 -14.957 -2.782 1.00 10.01 H new ATOM 0 HA GLN A 11 -2.498 -16.654 -2.959 1.00 32.11 H new ATOM 0 HB2 GLN A 11 -2.692 -14.231 -2.886 1.00 23.23 H new ATOM 0 HB3 GLN A 11 -1.751 -14.058 -4.354 1.00 23.23 H new ATOM 0 HG2 GLN A 11 -4.108 -15.781 -4.711 1.00 31.25 H new ATOM 0 HG3 GLN A 11 -4.523 -14.165 -4.176 1.00 31.25 H new ATOM 0 HE21 GLN A 11 -3.885 -16.100 -6.842 1.00 10.55 H new ATOM 0 HE22 GLN A 11 -3.554 -14.836 -8.032 1.00 10.55 H new ATOM 161 N MET A 12 -0.489 -16.716 -5.510 1.00 55.11 N ATOM 162 CA MET A 12 -0.206 -17.378 -6.778 1.00 43.43 C ATOM 163 C MET A 12 0.383 -18.766 -6.547 1.00 43.34 C ATOM 164 O MET A 12 0.287 -19.641 -7.406 1.00 62.55 O ATOM 165 CB MET A 12 0.759 -16.534 -7.614 1.00 3.15 C ATOM 166 CG MET A 12 0.419 -16.510 -9.095 1.00 3.31 C ATOM 167 SD MET A 12 0.585 -14.867 -9.819 1.00 11.43 S ATOM 168 CE MET A 12 -1.125 -14.487 -10.192 1.00 72.35 C ATOM 0 H MET A 12 0.295 -16.189 -5.124 1.00 55.11 H new ATOM 0 HA MET A 12 -1.145 -17.487 -7.320 1.00 43.43 H new ATOM 0 HB2 MET A 12 0.759 -15.513 -7.233 1.00 3.15 H new ATOM 0 HB3 MET A 12 1.770 -16.921 -7.488 1.00 3.15 H new ATOM 0 HG2 MET A 12 1.071 -17.204 -9.625 1.00 3.31 H new ATOM 0 HG3 MET A 12 -0.603 -16.863 -9.235 1.00 3.31 H new ATOM 0 HE1 MET A 12 -1.187 -13.498 -10.647 1.00 72.35 H new ATOM 0 HE2 MET A 12 -1.520 -15.230 -10.884 1.00 72.35 H new ATOM 0 HE3 MET A 12 -1.710 -14.501 -9.272 1.00 72.35 H new ATOM 178 N ALA A 13 0.993 -18.959 -5.382 1.00 51.43 N ATOM 179 CA ALA A 13 1.595 -20.241 -5.039 1.00 5.54 C ATOM 180 C ALA A 13 0.549 -21.350 -5.012 1.00 42.44 C ATOM 181 O ALA A 13 0.819 -22.481 -5.416 1.00 45.11 O ATOM 182 CB ALA A 13 2.303 -20.148 -3.695 1.00 11.23 C ATOM 0 H ALA A 13 1.083 -18.244 -4.660 1.00 51.43 H new ATOM 0 HA ALA A 13 2.327 -20.488 -5.808 1.00 5.54 H new ATOM 0 HB1 ALA A 13 2.748 -21.112 -3.451 1.00 11.23 H new ATOM 0 HB2 ALA A 13 3.085 -19.390 -3.747 1.00 11.23 H new ATOM 0 HB3 ALA A 13 1.584 -19.875 -2.923 1.00 11.23 H new ATOM 188 N TYR A 14 -0.645 -21.018 -4.535 1.00 31.45 N ATOM 189 CA TYR A 14 -1.731 -21.988 -4.453 1.00 12.22 C ATOM 190 C TYR A 14 -2.586 -21.956 -5.716 1.00 12.21 C ATOM 191 O TYR A 14 -3.163 -22.968 -6.114 1.00 53.31 O ATOM 192 CB TYR A 14 -2.602 -21.707 -3.227 1.00 21.31 C ATOM 193 CG TYR A 14 -3.824 -20.870 -3.531 1.00 21.32 C ATOM 194 CD1 TYR A 14 -3.711 -19.511 -3.795 1.00 45.20 C ATOM 195 CD2 TYR A 14 -5.092 -21.438 -3.553 1.00 24.32 C ATOM 196 CE1 TYR A 14 -4.824 -18.742 -4.073 1.00 12.25 C ATOM 197 CE2 TYR A 14 -6.211 -20.677 -3.831 1.00 25.42 C ATOM 198 CZ TYR A 14 -6.072 -19.330 -4.090 1.00 2.32 C ATOM 199 OH TYR A 14 -7.184 -18.568 -4.366 1.00 31.03 O ATOM 0 H TYR A 14 -0.886 -20.085 -4.199 1.00 31.45 H new ATOM 0 HA TYR A 14 -1.291 -22.981 -4.358 1.00 12.22 H new ATOM 0 HB2 TYR A 14 -2.920 -22.655 -2.793 1.00 21.31 H new ATOM 0 HB3 TYR A 14 -2.001 -21.197 -2.474 1.00 21.31 H new ATOM 0 HD1 TYR A 14 -2.736 -19.048 -3.783 1.00 45.20 H new ATOM 0 HD2 TYR A 14 -5.205 -22.493 -3.349 1.00 24.32 H new ATOM 0 HE1 TYR A 14 -4.718 -17.687 -4.276 1.00 12.25 H new ATOM 0 HE2 TYR A 14 -7.189 -21.135 -3.845 1.00 25.42 H new ATOM 0 HH TYR A 14 -7.983 -19.134 -4.340 1.00 31.03 H new ATOM 209 N ARG A 15 -2.662 -20.786 -6.342 1.00 2.22 N ATOM 210 CA ARG A 15 -3.446 -20.620 -7.560 1.00 31.15 C ATOM 211 C ARG A 15 -2.981 -21.589 -8.642 1.00 65.32 C ATOM 212 O ARG A 15 -3.723 -21.898 -9.575 1.00 21.45 O ATOM 213 CB ARG A 15 -3.340 -19.181 -8.068 1.00 61.32 C ATOM 214 CG ARG A 15 -4.686 -18.498 -8.249 1.00 64.32 C ATOM 215 CD ARG A 15 -5.404 -19.003 -9.491 1.00 31.43 C ATOM 216 NE ARG A 15 -5.459 -17.990 -10.541 1.00 74.42 N ATOM 217 CZ ARG A 15 -6.063 -18.176 -11.710 1.00 63.00 C ATOM 218 NH1 ARG A 15 -6.659 -19.330 -11.976 1.00 51.21 N ATOM 219 NH2 ARG A 15 -6.070 -17.206 -12.615 1.00 55.04 N ATOM 0 H ARG A 15 -2.190 -19.939 -6.026 1.00 2.22 H new ATOM 0 HA ARG A 15 -4.488 -20.839 -7.325 1.00 31.15 H new ATOM 0 HB2 ARG A 15 -2.739 -18.601 -7.368 1.00 61.32 H new ATOM 0 HB3 ARG A 15 -2.810 -19.179 -9.021 1.00 61.32 H new ATOM 0 HG2 ARG A 15 -5.307 -18.676 -7.371 1.00 64.32 H new ATOM 0 HG3 ARG A 15 -4.541 -17.420 -8.324 1.00 64.32 H new ATOM 0 HD2 ARG A 15 -4.895 -19.890 -9.869 1.00 31.43 H new ATOM 0 HD3 ARG A 15 -6.417 -19.306 -9.226 1.00 31.43 H new ATOM 0 HE ARG A 15 -5.010 -17.091 -10.368 1.00 74.42 H new ATOM 0 HH11 ARG A 15 -6.655 -20.078 -11.282 1.00 51.21 H new ATOM 0 HH12 ARG A 15 -7.122 -19.470 -12.874 1.00 51.21 H new ATOM 0 HH21 ARG A 15 -5.612 -16.317 -12.414 1.00 55.04 H new ATOM 0 HH22 ARG A 15 -6.534 -17.349 -13.512 1.00 55.04 H new ATOM 233 N PHE A 16 -1.747 -22.065 -8.512 1.00 65.22 N ATOM 234 CA PHE A 16 -1.181 -22.998 -9.480 1.00 20.01 C ATOM 235 C PHE A 16 -2.123 -24.175 -9.715 1.00 62.30 C ATOM 236 O PHE A 16 -2.814 -24.236 -10.731 1.00 60.11 O ATOM 237 CB PHE A 16 0.178 -23.507 -8.996 1.00 4.35 C ATOM 238 CG PHE A 16 1.220 -22.429 -8.894 1.00 61.43 C ATOM 239 CD1 PHE A 16 1.118 -21.275 -9.654 1.00 12.14 C ATOM 240 CD2 PHE A 16 2.301 -22.571 -8.040 1.00 3.04 C ATOM 241 CE1 PHE A 16 2.075 -20.283 -9.563 1.00 4.52 C ATOM 242 CE2 PHE A 16 3.262 -21.582 -7.944 1.00 50.32 C ATOM 243 CZ PHE A 16 3.148 -20.436 -8.706 1.00 42.52 C ATOM 0 H PHE A 16 -1.120 -21.820 -7.746 1.00 65.22 H new ATOM 0 HA PHE A 16 -1.047 -22.468 -10.423 1.00 20.01 H new ATOM 0 HB2 PHE A 16 0.055 -23.976 -8.020 1.00 4.35 H new ATOM 0 HB3 PHE A 16 0.532 -24.280 -9.678 1.00 4.35 H new ATOM 0 HD1 PHE A 16 0.281 -21.150 -10.325 1.00 12.14 H new ATOM 0 HD2 PHE A 16 2.394 -23.465 -7.442 1.00 3.04 H new ATOM 0 HE1 PHE A 16 1.985 -19.388 -10.161 1.00 4.52 H new ATOM 0 HE2 PHE A 16 4.100 -21.705 -7.274 1.00 50.32 H new ATOM 0 HZ PHE A 16 3.896 -19.661 -8.632 1.00 42.52 H new