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+ -126:sc= 0.0622 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.616 -0.383 0.191 1.00 33.24 N ATOM 2 CA PHE A 1 2.349 -0.380 -1.069 1.00 3.21 C ATOM 3 C PHE A 1 1.430 -0.732 -2.234 1.00 73.04 C ATOM 4 O PHE A 1 0.267 -1.087 -2.037 1.00 73.14 O ATOM 5 CB PHE A 1 3.515 -1.369 -1.007 1.00 41.15 C ATOM 6 CG PHE A 1 3.262 -2.642 -1.764 1.00 0.50 C ATOM 7 CD1 PHE A 1 2.449 -3.629 -1.232 1.00 73.10 C ATOM 8 CD2 PHE A 1 3.837 -2.850 -3.007 1.00 70.02 C ATOM 9 CE1 PHE A 1 2.215 -4.801 -1.926 1.00 31.32 C ATOM 10 CE2 PHE A 1 3.606 -4.020 -3.706 1.00 25.21 C ATOM 11 CZ PHE A 1 2.793 -4.997 -3.165 1.00 4.42 C ATOM 0 H1 PHE A 1 1.753 0.528 0.675 1.00 33.24 H new ATOM 0 H2 PHE A 1 0.603 -0.526 0.003 1.00 33.24 H new ATOM 0 H3 PHE A 1 1.968 -1.152 0.796 1.00 33.24 H new ATOM 0 HA PHE A 1 2.741 0.624 -1.230 1.00 3.21 H new ATOM 0 HB2 PHE A 1 4.409 -0.890 -1.406 1.00 41.15 H new ATOM 0 HB3 PHE A 1 3.721 -1.611 0.036 1.00 41.15 H new ATOM 0 HD1 PHE A 1 1.993 -3.481 -0.264 1.00 73.10 H new ATOM 0 HD2 PHE A 1 4.473 -2.089 -3.435 1.00 70.02 H new ATOM 0 HE1 PHE A 1 1.580 -5.564 -1.500 1.00 31.32 H new ATOM 0 HE2 PHE A 1 4.061 -4.170 -4.674 1.00 25.21 H new ATOM 0 HZ PHE A 1 2.610 -5.912 -3.709 1.00 4.42 H new ATOM 21 N LEU A 2 1.959 -0.631 -3.449 1.00 14.32 N ATOM 22 CA LEU A 2 1.186 -0.938 -4.648 1.00 3.33 C ATOM 23 C LEU A 2 1.685 -2.222 -5.302 1.00 73.05 C ATOM 24 O LEU A 2 2.807 -2.297 -5.804 1.00 74.22 O ATOM 25 CB LEU A 2 1.270 0.221 -5.643 1.00 12.13 C ATOM 26 CG LEU A 2 0.112 1.220 -5.609 1.00 22.41 C ATOM 27 CD1 LEU A 2 0.456 2.406 -4.722 1.00 23.24 C ATOM 28 CD2 LEU A 2 -0.231 1.686 -7.016 1.00 73.21 C ATOM 0 H LEU A 2 2.919 -0.339 -3.630 1.00 14.32 H new ATOM 0 HA LEU A 2 0.146 -1.082 -4.354 1.00 3.33 H new ATOM 0 HB2 LEU A 2 2.197 0.764 -5.460 1.00 12.13 H new ATOM 0 HB3 LEU A 2 1.336 -0.194 -6.649 1.00 12.13 H new ATOM 0 HG LEU A 2 -0.761 0.721 -5.190 1.00 22.41 H new ATOM 0 HD11 LEU A 2 -0.380 3.106 -4.710 1.00 23.24 H new ATOM 0 HD12 LEU A 2 0.652 2.057 -3.708 1.00 23.24 H new ATOM 0 HD13 LEU A 2 1.343 2.906 -5.111 1.00 23.24 H new ATOM 0 HD21 LEU A 2 -1.057 2.396 -6.973 1.00 73.21 H new ATOM 0 HD22 LEU A 2 0.639 2.168 -7.462 1.00 73.21 H new ATOM 0 HD23 LEU A 2 -0.521 0.828 -7.623 1.00 73.21 H new ATOM 40 N PRO A 3 0.832 -3.257 -5.301 1.00 32.25 N ATOM 41 CA PRO A 3 1.163 -4.557 -5.893 1.00 14.41 C ATOM 42 C PRO A 3 1.240 -4.497 -7.415 1.00 23.14 C ATOM 43 O PRO A 3 1.501 -5.505 -8.073 1.00 51.11 O ATOM 44 CB PRO A 3 0.003 -5.453 -5.451 1.00 62.24 C ATOM 45 CG PRO A 3 -1.133 -4.518 -5.222 1.00 11.52 C ATOM 46 CD PRO A 3 -0.522 -3.239 -4.720 1.00 45.43 C ATOM 0 HA PRO A 3 2.142 -4.914 -5.573 1.00 14.41 H new ATOM 0 HB2 PRO A 3 -0.240 -6.191 -6.215 1.00 62.24 H new ATOM 0 HB3 PRO A 3 0.252 -6.003 -4.544 1.00 62.24 H new ATOM 0 HG2 PRO A 3 -1.691 -4.349 -6.143 1.00 11.52 H new ATOM 0 HG3 PRO A 3 -1.835 -4.927 -4.495 1.00 11.52 H new ATOM 0 HD2 PRO A 3 -1.088 -2.367 -5.048 1.00 45.43 H new ATOM 0 HD3 PRO A 3 -0.492 -3.208 -3.631 1.00 45.43 H new ATOM 54 N LEU A 4 1.013 -3.311 -7.968 1.00 3.11 N ATOM 55 CA LEU A 4 1.058 -3.120 -9.413 1.00 43.34 C ATOM 56 C LEU A 4 2.444 -2.665 -9.860 1.00 23.23 C ATOM 57 O LEU A 4 2.841 -2.883 -11.005 1.00 33.20 O ATOM 58 CB LEU A 4 0.009 -2.094 -9.845 1.00 1.42 C ATOM 59 CG LEU A 4 -1.430 -2.385 -9.418 1.00 1.14 C ATOM 60 CD1 LEU A 4 -2.379 -1.345 -9.993 1.00 45.12 C ATOM 61 CD2 LEU A 4 -1.842 -3.784 -9.852 1.00 14.14 C ATOM 0 H LEU A 4 0.796 -2.467 -7.438 1.00 3.11 H new ATOM 0 HA LEU A 4 0.839 -4.077 -9.887 1.00 43.34 H new ATOM 0 HB2 LEU A 4 0.296 -1.121 -9.446 1.00 1.42 H new ATOM 0 HB3 LEU A 4 0.035 -2.013 -10.932 1.00 1.42 H new ATOM 0 HG LEU A 4 -1.484 -2.333 -8.331 1.00 1.14 H new ATOM 0 HD11 LEU A 4 -3.398 -1.569 -9.678 1.00 45.12 H new ATOM 0 HD12 LEU A 4 -2.097 -0.356 -9.632 1.00 45.12 H new ATOM 0 HD13 LEU A 4 -2.323 -1.364 -11.081 1.00 45.12 H new ATOM 0 HD21 LEU A 4 -2.869 -3.974 -9.540 1.00 14.14 H new ATOM 0 HD22 LEU A 4 -1.772 -3.864 -10.937 1.00 14.14 H new ATOM 0 HD23 LEU A 4 -1.181 -4.518 -9.391 1.00 14.14 H new ATOM 73 N ILE A 5 3.177 -2.035 -8.948 1.00 14.33 N ATOM 74 CA ILE A 5 4.519 -1.553 -9.247 1.00 3.12 C ATOM 75 C ILE A 5 5.491 -2.713 -9.434 1.00 73.34 C ATOM 76 O ILE A 5 6.380 -2.661 -10.283 1.00 21.32 O ATOM 77 CB ILE A 5 5.048 -0.631 -8.132 1.00 52.23 C ATOM 78 CG1 ILE A 5 5.682 -1.459 -7.013 1.00 32.11 C ATOM 79 CG2 ILE A 5 3.924 0.237 -7.585 1.00 61.23 C ATOM 80 CD1 ILE A 5 6.060 -0.643 -5.797 1.00 41.50 C ATOM 0 H ILE A 5 2.864 -1.847 -7.996 1.00 14.33 H new ATOM 0 HA ILE A 5 4.450 -0.986 -10.175 1.00 3.12 H new ATOM 0 HB ILE A 5 5.813 0.022 -8.553 1.00 52.23 H new ATOM 0 HG12 ILE A 5 4.986 -2.242 -6.713 1.00 32.11 H new ATOM 0 HG13 ILE A 5 6.573 -1.955 -7.399 1.00 32.11 H new ATOM 0 HG21 ILE A 5 4.313 0.883 -6.798 1.00 61.23 H new ATOM 0 HG22 ILE A 5 3.514 0.850 -8.388 1.00 61.23 H new ATOM 0 HG23 ILE A 5 3.139 -0.399 -7.177 1.00 61.23 H new ATOM 0 HD11 ILE A 5 6.504 -1.295 -5.045 1.00 41.50 H new ATOM 0 HD12 ILE A 5 6.780 0.124 -6.083 1.00 41.50 H new ATOM 0 HD13 ILE A 5 5.169 -0.168 -5.386 1.00 41.50 H new ATOM 92 N GLY A 6 5.313 -3.762 -8.637 1.00 34.14 N ATOM 93 CA GLY A 6 6.180 -4.922 -8.731 1.00 74.05 C ATOM 94 C GLY A 6 5.775 -5.858 -9.853 1.00 45.34 C ATOM 95 O GLY A 6 6.532 -6.755 -10.226 1.00 3.44 O ATOM 0 H GLY A 6 4.583 -3.829 -7.927 1.00 34.14 H new ATOM 0 HA2 GLY A 6 7.207 -4.593 -8.889 1.00 74.05 H new ATOM 0 HA3 GLY A 6 6.161 -5.464 -7.785 1.00 74.05 H new ATOM 99 N ARG A 7 4.579 -5.650 -10.393 1.00 33.22 N ATOM 100 CA ARG A 7 4.074 -6.484 -11.477 1.00 22.32 C ATOM 101 C ARG A 7 4.250 -5.790 -12.824 1.00 65.12 C ATOM 102 O ARG A 7 4.478 -6.440 -13.844 1.00 71.45 O ATOM 103 CB ARG A 7 2.598 -6.814 -11.250 1.00 74.13 C ATOM 104 CG ARG A 7 1.824 -7.056 -12.536 1.00 34.43 C ATOM 105 CD ARG A 7 1.170 -5.780 -13.041 1.00 75.02 C ATOM 106 NE ARG A 7 -0.195 -6.012 -13.508 1.00 43.20 N ATOM 107 CZ ARG A 7 -0.839 -5.193 -14.332 1.00 2.53 C ATOM 108 NH1 ARG A 7 -0.245 -4.094 -14.777 1.00 53.14 N ATOM 109 NH2 ARG A 7 -2.079 -5.472 -14.712 1.00 11.24 N ATOM 0 H ARG A 7 3.941 -4.911 -10.098 1.00 33.22 H new ATOM 0 HA ARG A 7 4.649 -7.410 -11.487 1.00 22.32 H new ATOM 0 HB2 ARG A 7 2.525 -7.700 -10.620 1.00 74.13 H new ATOM 0 HB3 ARG A 7 2.131 -5.995 -10.703 1.00 74.13 H new ATOM 0 HG2 ARG A 7 2.497 -7.448 -13.299 1.00 34.43 H new ATOM 0 HG3 ARG A 7 1.060 -7.815 -12.365 1.00 34.43 H new ATOM 0 HD2 ARG A 7 1.159 -5.038 -12.243 1.00 75.02 H new ATOM 0 HD3 ARG A 7 1.766 -5.365 -13.854 1.00 75.02 H new ATOM 0 HE ARG A 7 -0.680 -6.849 -13.183 1.00 43.20 H new ATOM 0 HH11 ARG A 7 0.708 -3.876 -14.487 1.00 53.14 H new ATOM 0 HH12 ARG A 7 -0.741 -3.467 -15.410 1.00 53.14 H new ATOM 0 HH21 ARG A 7 -2.539 -6.316 -14.371 1.00 11.24 H new ATOM 0 HH22 ARG A 7 -2.572 -4.842 -15.345 1.00 11.24 H new ATOM 123 N VAL A 8 4.143 -4.465 -12.820 1.00 24.20 N ATOM 124 CA VAL A 8 4.291 -3.682 -14.041 1.00 64.31 C ATOM 125 C VAL A 8 5.519 -4.122 -14.830 1.00 44.02 C ATOM 126 O VAL A 8 5.548 -4.029 -16.058 1.00 42.41 O ATOM 127 CB VAL A 8 4.404 -2.177 -13.733 1.00 25.52 C ATOM 128 CG1 VAL A 8 5.710 -1.876 -13.013 1.00 22.40 C ATOM 129 CG2 VAL A 8 4.291 -1.362 -15.012 1.00 31.01 C ATOM 0 H VAL A 8 3.954 -3.911 -11.984 1.00 24.20 H new ATOM 0 HA VAL A 8 3.397 -3.856 -14.639 1.00 64.31 H new ATOM 0 HB VAL A 8 3.581 -1.895 -13.076 1.00 25.52 H new ATOM 0 HG11 VAL A 8 5.772 -0.808 -12.804 1.00 22.40 H new ATOM 0 HG12 VAL A 8 5.746 -2.432 -12.076 1.00 22.40 H new ATOM 0 HG13 VAL A 8 6.549 -2.172 -13.643 1.00 22.40 H new ATOM 0 HG21 VAL A 8 4.373 -0.301 -14.776 1.00 31.01 H new ATOM 0 HG22 VAL A 8 5.092 -1.645 -15.695 1.00 31.01 H new ATOM 0 HG23 VAL A 8 3.327 -1.555 -15.483 1.00 31.01 H new ATOM 139 N LEU A 9 6.533 -4.602 -14.118 1.00 33.11 N ATOM 140 CA LEU A 9 7.765 -5.058 -14.751 1.00 43.35 C ATOM 141 C LEU A 9 7.471 -6.089 -15.836 1.00 20.21 C ATOM 142 O LEU A 9 8.049 -6.045 -16.922 1.00 53.30 O ATOM 143 CB LEU A 9 8.709 -5.655 -13.706 1.00 73.00 C ATOM 144 CG LEU A 9 9.496 -4.652 -12.861 1.00 73.42 C ATOM 145 CD1 LEU A 9 10.316 -3.732 -13.752 1.00 21.14 C ATOM 146 CD2 LEU A 9 8.555 -3.845 -11.979 1.00 3.43 C ATOM 0 H LEU A 9 6.526 -4.685 -13.101 1.00 33.11 H new ATOM 0 HA LEU A 9 8.246 -4.197 -15.215 1.00 43.35 H new ATOM 0 HB2 LEU A 9 8.125 -6.285 -13.035 1.00 73.00 H new ATOM 0 HB3 LEU A 9 9.419 -6.306 -14.217 1.00 73.00 H new ATOM 0 HG LEU A 9 10.180 -5.205 -12.217 1.00 73.42 H new ATOM 0 HD11 LEU A 9 10.869 -3.025 -13.134 1.00 21.14 H new ATOM 0 HD12 LEU A 9 11.016 -4.325 -14.341 1.00 21.14 H new ATOM 0 HD13 LEU A 9 9.651 -3.186 -14.421 1.00 21.14 H new ATOM 0 HD21 LEU A 9 9.132 -3.136 -11.385 1.00 3.43 H new ATOM 0 HD22 LEU A 9 7.846 -3.302 -12.604 1.00 3.43 H new ATOM 0 HD23 LEU A 9 8.012 -4.518 -11.315 1.00 3.43 H new ATOM 158 N SER A 10 6.567 -7.016 -15.534 1.00 63.03 N ATOM 159 CA SER A 10 6.197 -8.060 -16.483 1.00 1.12 C ATOM 160 C SER A 10 4.849 -7.754 -17.129 1.00 1.05 C ATOM 161 O SER A 10 4.594 -8.136 -18.270 1.00 12.13 O ATOM 162 CB SER A 10 6.143 -9.419 -15.782 1.00 62.04 C ATOM 163 OG SER A 10 6.634 -10.447 -16.626 1.00 34.04 O ATOM 0 H SER A 10 6.078 -7.065 -14.640 1.00 63.03 H new ATOM 0 HA SER A 10 6.956 -8.092 -17.265 1.00 1.12 H new ATOM 0 HB2 SER A 10 6.733 -9.383 -14.866 1.00 62.04 H new ATOM 0 HB3 SER A 10 5.116 -9.642 -15.492 1.00 62.04 H new ATOM 0 HG SER A 10 6.591 -11.305 -16.155 1.00 34.04 H new ATOM 169 N GLY A 11 3.989 -7.061 -16.388 1.00 72.31 N ATOM 170 CA GLY A 11 2.677 -6.715 -16.904 1.00 21.32 C ATOM 171 C GLY A 11 2.749 -5.750 -18.071 1.00 31.44 C ATOM 172 O GLY A 11 1.830 -5.685 -18.888 1.00 11.35 O ATOM 0 H GLY A 11 4.177 -6.733 -15.441 1.00 72.31 H new ATOM 0 HA2 GLY A 11 2.163 -7.623 -17.219 1.00 21.32 H new ATOM 0 HA3 GLY A 11 2.081 -6.272 -16.106 1.00 21.32 H new ATOM 176 N ILE A 12 3.842 -4.999 -18.148 1.00 51.14 N ATOM 177 CA ILE A 12 4.029 -4.033 -19.224 1.00 0.45 C ATOM 178 C ILE A 12 4.606 -4.699 -20.468 1.00 21.34 C ATOM 179 O ILE A 12 4.366 -4.256 -21.591 1.00 52.43 O ATOM 180 CB ILE A 12 4.959 -2.884 -18.792 1.00 45.42 C ATOM 181 CG1 ILE A 12 4.836 -1.707 -19.762 1.00 13.41 C ATOM 182 CG2 ILE A 12 6.400 -3.368 -18.719 1.00 50.42 C ATOM 183 CD1 ILE A 12 3.623 -0.839 -19.508 1.00 32.15 C ATOM 0 H ILE A 12 4.611 -5.040 -17.479 1.00 51.14 H new ATOM 0 HA ILE A 12 3.045 -3.626 -19.457 1.00 0.45 H new ATOM 0 HB ILE A 12 4.658 -2.546 -17.800 1.00 45.42 H new ATOM 0 HG12 ILE A 12 5.734 -1.093 -19.691 1.00 13.41 H new ATOM 0 HG13 ILE A 12 4.792 -2.090 -20.782 1.00 13.41 H new ATOM 0 HG21 ILE A 12 7.045 -2.545 -18.412 1.00 50.42 H new ATOM 0 HG22 ILE A 12 6.475 -4.178 -17.993 1.00 50.42 H new ATOM 0 HG23 ILE A 12 6.713 -3.729 -19.699 1.00 50.42 H new ATOM 0 HD11 ILE A 12 3.600 -0.025 -20.232 1.00 32.15 H new ATOM 0 HD12 ILE A 12 2.719 -1.439 -19.608 1.00 32.15 H new ATOM 0 HD13 ILE A 12 3.675 -0.427 -18.500 1.00 32.15 H new