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= -1.19 K(o=-1.2,f=-3.5!) 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 2.097 -4.173 0.607 1.00 22.42 N ATOM 19 CA ALA A 3 1.351 -5.047 1.504 1.00 60.30 C ATOM 20 C ALA A 3 0.636 -6.148 0.728 1.00 34.12 C ATOM 21 O ALA A 3 0.360 -7.222 1.266 1.00 54.45 O ATOM 22 CB ALA A 3 0.352 -4.239 2.319 1.00 44.31 C ATOM 0 HA ALA A 3 2.060 -5.519 2.184 1.00 60.30 H new ATOM 0 HB1 ALA A 3 -0.198 -4.905 2.984 1.00 44.31 H new ATOM 0 HB2 ALA A 3 0.883 -3.493 2.910 1.00 44.31 H new ATOM 0 HB3 ALA A 3 -0.346 -3.740 1.647 1.00 44.31 H new ATOM 28 N LEU A 4 0.337 -5.875 -0.537 1.00 61.31 N ATOM 29 CA LEU A 4 -0.348 -6.843 -1.387 1.00 65.04 C ATOM 30 C LEU A 4 0.654 -7.745 -2.101 1.00 70.32 C ATOM 31 O LEU A 4 0.290 -8.795 -2.631 1.00 12.40 O ATOM 32 CB LEU A 4 -1.222 -6.121 -2.414 1.00 13.24 C ATOM 33 CG LEU A 4 -0.491 -5.192 -3.383 1.00 53.43 C ATOM 34 CD1 LEU A 4 -0.877 -5.509 -4.820 1.00 13.32 C ATOM 35 CD2 LEU A 4 -0.793 -3.736 -3.057 1.00 22.21 C ATOM 0 H LEU A 4 0.558 -4.992 -0.997 1.00 61.31 H new ATOM 0 HA LEU A 4 -0.981 -7.463 -0.752 1.00 65.04 H new ATOM 0 HB2 LEU A 4 -1.758 -6.871 -2.996 1.00 13.24 H new ATOM 0 HB3 LEU A 4 -1.971 -5.538 -1.878 1.00 13.24 H new ATOM 0 HG LEU A 4 0.581 -5.354 -3.272 1.00 53.43 H new ATOM 0 HD11 LEU A 4 -0.347 -4.838 -5.496 1.00 13.32 H new ATOM 0 HD12 LEU A 4 -0.610 -6.540 -5.050 1.00 13.32 H new ATOM 0 HD13 LEU A 4 -1.952 -5.376 -4.946 1.00 13.32 H new ATOM 0 HD21 LEU A 4 -0.264 -3.089 -3.757 1.00 22.21 H new ATOM 0 HD22 LEU A 4 -1.865 -3.560 -3.139 1.00 22.21 H new ATOM 0 HD23 LEU A 4 -0.466 -3.515 -2.041 1.00 22.21 H new ATOM 47 N GLN A 5 1.916 -7.330 -2.109 1.00 5.25 N ATOM 48 CA GLN A 5 2.970 -8.102 -2.756 1.00 5.21 C ATOM 49 C GLN A 5 3.311 -9.346 -1.943 1.00 23.31 C ATOM 50 O GLN A 5 3.928 -10.282 -2.452 1.00 65.32 O ATOM 51 CB GLN A 5 4.221 -7.241 -2.942 1.00 23.22 C ATOM 52 CG GLN A 5 5.022 -7.592 -4.186 1.00 14.32 C ATOM 53 CD GLN A 5 6.300 -6.786 -4.303 1.00 43.14 C ATOM 54 OE1 GLN A 5 6.272 -5.555 -4.329 1.00 30.11 O ATOM 55 NE2 GLN A 5 7.432 -7.477 -4.376 1.00 34.43 N ATOM 0 H GLN A 5 2.234 -6.463 -1.675 1.00 5.25 H new ATOM 0 HA GLN A 5 2.606 -8.418 -3.734 1.00 5.21 H new ATOM 0 HB2 GLN A 5 3.926 -6.193 -2.994 1.00 23.22 H new ATOM 0 HB3 GLN A 5 4.860 -7.350 -2.066 1.00 23.22 H new ATOM 0 HG2 GLN A 5 5.267 -8.654 -4.168 1.00 14.32 H new ATOM 0 HG3 GLN A 5 4.407 -7.421 -5.070 1.00 14.32 H new ATOM 0 HE21 GLN A 5 7.410 -8.496 -4.351 1.00 34.43 H new ATOM 0 HE22 GLN A 5 8.324 -6.988 -4.457 1.00 34.43 H new ATOM 64 N ILE A 6 2.906 -9.350 -0.677 1.00 41.55 N ATOM 65 CA ILE A 6 3.168 -10.479 0.205 1.00 23.52 C ATOM 66 C ILE A 6 2.181 -11.614 -0.046 1.00 14.12 C ATOM 67 O ILE A 6 2.559 -12.740 -0.370 1.00 4.34 O ATOM 68 CB ILE A 6 3.092 -10.066 1.687 1.00 61.02 C ATOM 69 CG1 ILE A 6 4.454 -9.562 2.169 1.00 51.43 C ATOM 70 CG2 ILE A 6 2.622 -11.235 2.539 1.00 22.15 C ATOM 71 CD1 ILE A 6 4.595 -8.056 2.114 1.00 35.43 C ATOM 0 H ILE A 6 2.395 -8.583 -0.240 1.00 41.55 H new ATOM 0 HA ILE A 6 4.178 -10.824 -0.016 1.00 23.52 H new ATOM 0 HB ILE A 6 2.370 -9.256 1.787 1.00 61.02 H new ATOM 0 HG12 ILE A 6 4.614 -9.897 3.194 1.00 51.43 H new ATOM 0 HG13 ILE A 6 5.236 -10.015 1.560 1.00 51.43 H new ATOM 0 HG21 ILE A 6 2.573 -10.928 3.584 1.00 22.15 H new ATOM 0 HG22 ILE A 6 1.633 -11.552 2.208 1.00 22.15 H new ATOM 0 HG23 ILE A 6 3.322 -12.064 2.437 1.00 22.15 H new ATOM 0 HD11 ILE A 6 5.585 -7.770 2.470 1.00 35.43 H new ATOM 0 HD12 ILE A 6 4.467 -7.716 1.086 1.00 35.43 H new ATOM 0 HD13 ILE A 6 3.835 -7.596 2.746 1.00 35.43 H new ATOM 83 N PRO A 7 0.882 -11.312 0.105 1.00 64.32 N ATOM 84 CA PRO A 7 -0.187 -12.293 -0.103 1.00 54.31 C ATOM 85 C PRO A 7 -0.346 -12.676 -1.571 1.00 3.54 C ATOM 86 O PRO A 7 -0.963 -13.690 -1.895 1.00 23.54 O ATOM 87 CB PRO A 7 -1.438 -11.565 0.398 1.00 65.23 C ATOM 88 CG PRO A 7 -1.120 -10.118 0.246 1.00 3.41 C ATOM 89 CD PRO A 7 0.359 -9.991 0.489 1.00 12.31 C ATOM 0 HA PRO A 7 0.014 -13.231 0.415 1.00 54.31 H new ATOM 0 HB2 PRO A 7 -2.317 -11.841 -0.185 1.00 65.23 H new ATOM 0 HB3 PRO A 7 -1.653 -11.816 1.437 1.00 65.23 H new ATOM 0 HG2 PRO A 7 -1.384 -9.763 -0.750 1.00 3.41 H new ATOM 0 HG3 PRO A 7 -1.685 -9.517 0.958 1.00 3.41 H new ATOM 0 HD2 PRO A 7 0.798 -9.195 -0.112 1.00 12.31 H new ATOM 0 HD3 PRO A 7 0.577 -9.760 1.532 1.00 12.31 H new ATOM 97 N PHE A 8 0.215 -11.857 -2.455 1.00 25.34 N ATOM 98 CA PHE A 8 0.136 -12.110 -3.889 1.00 31.35 C ATOM 99 C PHE A 8 1.015 -13.294 -4.282 1.00 3.24 C ATOM 100 O PHE A 8 0.683 -14.052 -5.192 1.00 31.42 O ATOM 101 CB PHE A 8 0.557 -10.865 -4.672 1.00 20.22 C ATOM 102 CG PHE A 8 0.652 -11.093 -6.153 1.00 42.34 C ATOM 103 CD1 PHE A 8 -0.357 -11.758 -6.832 1.00 5.14 C ATOM 104 CD2 PHE A 8 1.750 -10.641 -6.868 1.00 31.11 C ATOM 105 CE1 PHE A 8 -0.271 -11.969 -8.195 1.00 20.23 C ATOM 106 CE2 PHE A 8 1.841 -10.849 -8.231 1.00 72.14 C ATOM 107 CZ PHE A 8 0.828 -11.513 -8.896 1.00 24.23 C ATOM 0 H PHE A 8 0.729 -11.013 -2.203 1.00 25.34 H new ATOM 0 HA PHE A 8 -0.898 -12.352 -4.133 1.00 31.35 H new ATOM 0 HB2 PHE A 8 -0.159 -10.066 -4.481 1.00 20.22 H new ATOM 0 HB3 PHE A 8 1.524 -10.522 -4.302 1.00 20.22 H new ATOM 0 HD1 PHE A 8 -1.220 -12.115 -6.290 1.00 5.14 H new ATOM 0 HD2 PHE A 8 2.544 -10.120 -6.354 1.00 31.11 H new ATOM 0 HE1 PHE A 8 -1.063 -12.490 -8.712 1.00 20.23 H new ATOM 0 HE2 PHE A 8 2.703 -10.493 -8.776 1.00 72.14 H new ATOM 0 HZ PHE A 8 0.896 -11.675 -9.962 1.00 24.23 H new ATOM 117 N ALA A 9 2.139 -13.444 -3.589 1.00 3.14 N ATOM 118 CA ALA A 9 3.066 -14.535 -3.863 1.00 42.34 C ATOM 119 C ALA A 9 2.576 -15.840 -3.246 1.00 61.23 C ATOM 120 O ALA A 9 2.942 -16.926 -3.696 1.00 11.22 O ATOM 121 CB ALA A 9 4.454 -14.191 -3.344 1.00 24.44 C ATOM 0 H ALA A 9 2.430 -12.823 -2.833 1.00 3.14 H new ATOM 0 HA ALA A 9 3.118 -14.672 -4.943 1.00 42.34 H new ATOM 0 HB1 ALA A 9 5.136 -15.015 -3.555 1.00 24.44 H new ATOM 0 HB2 ALA A 9 4.813 -13.287 -3.836 1.00 24.44 H new ATOM 0 HB3 ALA A 9 4.409 -14.024 -2.268 1.00 24.44 H new ATOM 127 N MET A 10 1.747 -15.727 -2.214 1.00 1.43 N ATOM 128 CA MET A 10 1.207 -16.899 -1.535 1.00 72.14 C ATOM 129 C MET A 10 -0.128 -17.314 -2.147 1.00 3.02 C ATOM 130 O MET A 10 -0.474 -18.495 -2.158 1.00 53.30 O ATOM 131 CB MET A 10 1.031 -16.615 -0.042 1.00 72.15 C ATOM 132 CG MET A 10 1.535 -17.735 0.853 1.00 73.52 C ATOM 133 SD MET A 10 1.108 -17.485 2.587 1.00 52.55 S ATOM 134 CE MET A 10 2.673 -16.912 3.241 1.00 5.23 C ATOM 0 H MET A 10 1.434 -14.836 -1.829 1.00 1.43 H new ATOM 0 HA MET A 10 1.915 -17.719 -1.660 1.00 72.14 H new ATOM 0 HB2 MET A 10 1.559 -15.695 0.209 1.00 72.15 H new ATOM 0 HB3 MET A 10 -0.025 -16.443 0.165 1.00 72.15 H new ATOM 0 HG2 MET A 10 1.117 -18.682 0.513 1.00 73.52 H new ATOM 0 HG3 MET A 10 2.618 -17.812 0.757 1.00 73.52 H new ATOM 0 HE1 MET A 10 2.571 -16.714 4.308 1.00 5.23 H new ATOM 0 HE2 MET A 10 3.434 -17.676 3.085 1.00 5.23 H new ATOM 0 HE3 MET A 10 2.968 -15.996 2.728 1.00 5.23 H new ATOM 144 N GLN A 11 -0.871 -16.336 -2.653 1.00 51.44 N ATOM 145 CA GLN A 11 -2.168 -16.601 -3.265 1.00 42.33 C ATOM 146 C GLN A 11 -2.001 -17.188 -4.663 1.00 5.31 C ATOM 147 O GLN A 11 -2.858 -17.930 -5.141 1.00 45.04 O ATOM 148 CB GLN A 11 -2.995 -15.316 -3.334 1.00 40.25 C ATOM 149 CG GLN A 11 -2.528 -14.349 -4.411 1.00 31.03 C ATOM 150 CD GLN A 11 -3.334 -14.465 -5.689 1.00 75.22 C ATOM 151 OE1 GLN A 11 -3.797 -15.548 -6.049 1.00 34.25 O ATOM 152 NE2 GLN A 11 -3.507 -13.347 -6.384 1.00 52.01 N ATOM 0 H GLN A 11 -0.598 -15.353 -2.652 1.00 51.44 H new ATOM 0 HA GLN A 11 -2.692 -17.329 -2.646 1.00 42.33 H new ATOM 0 HB2 GLN A 11 -4.038 -15.574 -3.517 1.00 40.25 H new ATOM 0 HB3 GLN A 11 -2.955 -14.816 -2.366 1.00 40.25 H new ATOM 0 HG2 GLN A 11 -2.598 -13.329 -4.033 1.00 31.03 H new ATOM 0 HG3 GLN A 11 -1.477 -14.536 -4.631 1.00 31.03 H new ATOM 0 HE21 GLN A 11 -3.106 -12.471 -6.049 1.00 52.01 H new ATOM 0 HE22 GLN A 11 -4.041 -13.364 -7.253 1.00 52.01 H new ATOM 161 N MET A 12 -0.892 -16.849 -5.313 1.00 25.45 N ATOM 162 CA MET A 12 -0.612 -17.344 -6.656 1.00 20.14 C ATOM 163 C MET A 12 0.188 -18.642 -6.601 1.00 74.14 C ATOM 164 O MET A 12 0.075 -19.489 -7.487 1.00 53.21 O ATOM 165 CB MET A 12 0.154 -16.293 -7.460 1.00 44.43 C ATOM 166 CG MET A 12 -0.306 -16.179 -8.905 1.00 5.44 C ATOM 167 SD MET A 12 0.782 -15.141 -9.900 1.00 43.11 S ATOM 168 CE MET A 12 -0.143 -15.052 -11.431 1.00 41.52 C ATOM 0 H MET A 12 -0.173 -16.234 -4.932 1.00 25.45 H new ATOM 0 HA MET A 12 -1.564 -17.545 -7.148 1.00 20.14 H new ATOM 0 HB2 MET A 12 0.043 -15.324 -6.974 1.00 44.43 H new ATOM 0 HB3 MET A 12 1.216 -16.538 -7.444 1.00 44.43 H new ATOM 0 HG2 MET A 12 -0.355 -17.175 -9.346 1.00 5.44 H new ATOM 0 HG3 MET A 12 -1.316 -15.769 -8.930 1.00 5.44 H new ATOM 0 HE1 MET A 12 0.402 -14.441 -12.151 1.00 41.52 H new ATOM 0 HE2 MET A 12 -0.277 -16.056 -11.834 1.00 41.52 H new ATOM 0 HE3 MET A 12 -1.119 -14.605 -11.241 1.00 41.52 H new ATOM 178 N ALA A 13 0.995 -18.791 -5.557 1.00 23.15 N ATOM 179 CA ALA A 13 1.812 -19.986 -5.387 1.00 31.43 C ATOM 180 C ALA A 13 0.957 -21.248 -5.443 1.00 0.14 C ATOM 181 O ALA A 13 1.361 -22.258 -6.019 1.00 30.33 O ATOM 182 CB ALA A 13 2.575 -19.922 -4.072 1.00 43.31 C ATOM 0 H ALA A 13 1.101 -18.099 -4.815 1.00 23.15 H new ATOM 0 HA ALA A 13 2.528 -20.026 -6.208 1.00 31.43 H new ATOM 0 HB1 ALA A 13 3.181 -20.821 -3.959 1.00 43.31 H new ATOM 0 HB2 ALA A 13 3.223 -19.045 -4.069 1.00 43.31 H new ATOM 0 HB3 ALA A 13 1.869 -19.854 -3.245 1.00 43.31 H new ATOM 188 N TYR A 14 -0.225 -21.183 -4.840 1.00 51.24 N ATOM 189 CA TYR A 14 -1.136 -22.321 -4.819 1.00 62.20 C ATOM 190 C TYR A 14 -2.108 -22.263 -5.993 1.00 74.01 C ATOM 191 O TYR A 14 -2.575 -23.294 -6.479 1.00 12.45 O ATOM 192 CB TYR A 14 -1.911 -22.356 -3.501 1.00 74.11 C ATOM 193 CG TYR A 14 -3.271 -21.699 -3.581 1.00 60.31 C ATOM 194 CD1 TYR A 14 -3.393 -20.318 -3.672 1.00 5.05 C ATOM 195 CD2 TYR A 14 -4.434 -22.459 -3.565 1.00 62.43 C ATOM 196 CE1 TYR A 14 -4.633 -19.713 -3.744 1.00 64.32 C ATOM 197 CE2 TYR A 14 -5.678 -21.863 -3.639 1.00 22.40 C ATOM 198 CZ TYR A 14 -5.772 -20.490 -3.728 1.00 71.20 C ATOM 199 OH TYR A 14 -7.010 -19.893 -3.800 1.00 45.32 O ATOM 0 H TYR A 14 -0.575 -20.354 -4.359 1.00 51.24 H new ATOM 0 HA TYR A 14 -0.542 -23.231 -4.908 1.00 62.20 H new ATOM 0 HB2 TYR A 14 -2.035 -23.393 -3.190 1.00 74.11 H new ATOM 0 HB3 TYR A 14 -1.322 -21.860 -2.729 1.00 74.11 H new ATOM 0 HD1 TYR A 14 -2.503 -19.707 -3.687 1.00 5.05 H new ATOM 0 HD2 TYR A 14 -4.364 -23.534 -3.493 1.00 62.43 H new ATOM 0 HE1 TYR A 14 -4.710 -18.638 -3.812 1.00 64.32 H new ATOM 0 HE2 TYR A 14 -6.572 -22.469 -3.627 1.00 22.40 H new ATOM 0 HH TYR A 14 -7.707 -20.582 -3.778 1.00 45.32 H new ATOM 209 N ARG A 15 -2.409 -21.050 -6.445 1.00 5.34 N ATOM 210 CA ARG A 15 -3.326 -20.855 -7.561 1.00 64.22 C ATOM 211 C ARG A 15 -2.849 -21.616 -8.795 1.00 43.21 C ATOM 212 O ARG A 15 -3.635 -21.920 -9.692 1.00 72.11 O ATOM 213 CB ARG A 15 -3.458 -19.366 -7.886 1.00 74.34 C ATOM 214 CG ARG A 15 -4.414 -19.076 -9.032 1.00 71.11 C ATOM 215 CD ARG A 15 -4.420 -17.599 -9.392 1.00 41.40 C ATOM 216 NE ARG A 15 -5.533 -16.888 -8.769 1.00 12.21 N ATOM 217 CZ ARG A 15 -5.820 -15.614 -9.012 1.00 51.13 C ATOM 218 NH1 ARG A 15 -5.080 -14.915 -9.861 1.00 42.33 N ATOM 219 NH2 ARG A 15 -6.850 -15.037 -8.406 1.00 41.01 N ATOM 0 H ARG A 15 -2.031 -20.187 -6.055 1.00 5.34 H new ATOM 0 HA ARG A 15 -4.302 -21.244 -7.270 1.00 64.22 H new ATOM 0 HB2 ARG A 15 -3.800 -18.837 -6.996 1.00 74.34 H new ATOM 0 HB3 ARG A 15 -2.474 -18.968 -8.135 1.00 74.34 H new ATOM 0 HG2 ARG A 15 -4.127 -19.663 -9.904 1.00 71.11 H new ATOM 0 HG3 ARG A 15 -5.421 -19.388 -8.755 1.00 71.11 H new ATOM 0 HD2 ARG A 15 -3.480 -17.146 -9.079 1.00 41.40 H new ATOM 0 HD3 ARG A 15 -4.481 -17.490 -10.475 1.00 41.40 H new ATOM 0 HE ARG A 15 -6.123 -17.398 -8.111 1.00 12.21 H new ATOM 0 HH11 ARG A 15 -4.288 -15.355 -10.329 1.00 42.33 H new ATOM 0 HH12 ARG A 15 -5.303 -13.937 -10.046 1.00 42.33 H new ATOM 0 HH21 ARG A 15 -7.422 -15.572 -7.753 1.00 41.01 H new ATOM 0 HH22 ARG A 15 -7.069 -14.059 -8.593 1.00 41.01 H new ATOM 233 N PHE A 16 -1.556 -21.919 -8.834 1.00 25.34 N ATOM 234 CA PHE A 16 -0.973 -22.643 -9.958 1.00 12.21 C ATOM 235 C PHE A 16 -1.768 -23.910 -10.259 1.00 65.30 C ATOM 236 O PHE A 16 -1.738 -24.870 -9.490 1.00 31.13 O ATOM 237 CB PHE A 16 0.485 -22.999 -9.662 1.00 20.51 C ATOM 238 CG PHE A 16 1.365 -21.800 -9.452 1.00 72.35 C ATOM 239 CD1 PHE A 16 1.019 -20.569 -9.985 1.00 54.01 C ATOM 240 CD2 PHE A 16 2.538 -21.905 -8.723 1.00 45.43 C ATOM 241 CE1 PHE A 16 1.826 -19.463 -9.794 1.00 32.31 C ATOM 242 CE2 PHE A 16 3.349 -20.802 -8.529 1.00 23.45 C ATOM 243 CZ PHE A 16 2.993 -19.581 -9.065 1.00 42.45 C ATOM 0 H PHE A 16 -0.891 -21.674 -8.100 1.00 25.34 H new ATOM 0 HA PHE A 16 -1.010 -21.996 -10.834 1.00 12.21 H new ATOM 0 HB2 PHE A 16 0.524 -23.628 -8.773 1.00 20.51 H new ATOM 0 HB3 PHE A 16 0.881 -23.590 -10.488 1.00 20.51 H new ATOM 0 HD1 PHE A 16 0.108 -20.472 -10.557 1.00 54.01 H new ATOM 0 HD2 PHE A 16 2.822 -22.858 -8.302 1.00 45.43 H new ATOM 0 HE1 PHE A 16 1.544 -18.509 -10.214 1.00 32.31 H new ATOM 0 HE2 PHE A 16 4.261 -20.896 -7.958 1.00 23.45 H new ATOM 0 HZ PHE A 16 3.626 -18.719 -8.915 1.00 42.45 H new