USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 7 SER OG : rot -35:sc= 1.26 USER MOD Single : A 11 LYS NZ :NH3+ -148:sc= 0.957 (180deg=0.513) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -2.468 -0.278 -3.725 1.00 0.00 N ATOM 55 CA ILE A 4 -3.766 0.094 -4.311 1.00 0.00 C ATOM 56 C ILE A 4 -4.437 1.305 -3.684 1.00 0.00 C ATOM 57 O ILE A 4 -5.174 2.022 -4.342 1.00 0.00 O ATOM 58 CB ILE A 4 -4.695 -1.077 -4.480 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.061 -1.753 -3.140 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.062 -2.062 -5.478 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.109 -2.861 -3.278 1.00 0.00 C ATOM 0 HA ILE A 4 -3.511 0.431 -5.316 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.645 -0.718 -4.877 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.158 -2.172 -2.696 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.434 -0.996 -2.451 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -4.723 -2.918 -5.613 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.913 -1.564 -6.436 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.101 -2.403 -5.093 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.316 -3.290 -2.298 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.027 -2.444 -3.693 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.731 -3.639 -3.942 1.00 0.00 H new ATOM 73 N LEU A 5 -4.321 1.448 -2.341 1.00 0.00 N ATOM 74 CA LEU A 5 -4.849 2.496 -1.474 1.00 0.00 C ATOM 75 C LEU A 5 -4.904 3.921 -2.012 1.00 0.00 C ATOM 76 O LEU A 5 -5.866 4.639 -1.757 1.00 0.00 O ATOM 77 CB LEU A 5 -4.059 2.478 -0.144 1.00 0.00 C ATOM 78 CG LEU A 5 -3.824 1.073 0.483 1.00 0.00 C ATOM 79 CD1 LEU A 5 -3.045 1.205 1.799 1.00 0.00 C ATOM 80 CD2 LEU A 5 -5.122 0.288 0.737 1.00 0.00 C ATOM 0 H LEU A 5 -3.802 0.758 -1.798 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.902 2.238 -1.364 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.090 2.947 -0.312 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.590 3.095 0.581 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.248 0.508 -0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.886 0.216 2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.081 1.675 1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.614 1.818 2.499 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.882 -0.681 1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.758 0.848 1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.648 0.140 -0.206 1.00 0.00 H new ATOM 92 N ALA A 6 -3.945 4.340 -2.858 1.00 0.00 N ATOM 93 CA ALA A 6 -3.995 5.603 -3.577 1.00 0.00 C ATOM 94 C ALA A 6 -5.237 5.725 -4.470 1.00 0.00 C ATOM 95 O ALA A 6 -5.917 6.750 -4.538 1.00 0.00 O ATOM 96 CB ALA A 6 -2.744 5.703 -4.473 1.00 0.00 C ATOM 0 H ALA A 6 -3.106 3.795 -3.056 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.035 6.403 -2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.763 6.645 -5.021 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.848 5.662 -3.853 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.735 4.873 -5.179 1.00 0.00 H new ATOM 102 N SER A 7 -5.592 4.626 -5.165 1.00 0.00 N ATOM 103 CA SER A 7 -6.797 4.545 -5.973 1.00 0.00 C ATOM 104 C SER A 7 -8.060 4.339 -5.154 1.00 0.00 C ATOM 105 O SER A 7 -9.163 4.630 -5.615 1.00 0.00 O ATOM 106 CB SER A 7 -6.719 3.415 -7.046 1.00 0.00 C ATOM 107 OG SER A 7 -6.807 2.096 -6.500 1.00 0.00 O ATOM 0 H SER A 7 -5.037 3.770 -5.173 1.00 0.00 H new ATOM 0 HA SER A 7 -6.855 5.516 -6.465 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.525 3.555 -7.767 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.781 3.510 -7.593 1.00 0.00 H new ATOM 0 HG SER A 7 -6.356 2.071 -5.630 1.00 0.00 H new ATOM 113 N LEU A 8 -7.954 3.867 -3.893 1.00 0.00 N ATOM 114 CA LEU A 8 -9.081 3.857 -2.977 1.00 0.00 C ATOM 115 C LEU A 8 -9.537 5.246 -2.609 1.00 0.00 C ATOM 116 O LEU A 8 -10.736 5.515 -2.585 1.00 0.00 O ATOM 117 CB LEU A 8 -8.858 3.032 -1.683 1.00 0.00 C ATOM 118 CG LEU A 8 -8.699 1.510 -1.893 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.491 0.825 -0.536 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.909 0.868 -2.593 1.00 0.00 C ATOM 0 H LEU A 8 -7.092 3.490 -3.500 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.864 3.354 -3.545 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.967 3.408 -1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.699 3.204 -1.012 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.834 1.371 -2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.379 -0.249 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.593 1.222 -0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.353 1.015 0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.736 -0.202 -2.711 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.804 1.026 -1.991 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.046 1.324 -3.574 1.00 0.00 H new ATOM 132 N ALA A 9 -8.592 6.187 -2.408 1.00 0.00 N ATOM 133 CA ALA A 9 -8.905 7.594 -2.302 1.00 0.00 C ATOM 134 C ALA A 9 -9.607 8.105 -3.550 1.00 0.00 C ATOM 135 O ALA A 9 -10.626 8.782 -3.472 1.00 0.00 O ATOM 136 CB ALA A 9 -7.617 8.396 -2.020 1.00 0.00 C ATOM 0 H ALA A 9 -7.598 5.976 -2.317 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.595 7.732 -1.469 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.858 9.456 -1.941 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.173 8.054 -1.085 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.909 8.245 -2.835 1.00 0.00 H new ATOM 142 N ALA A 10 -9.110 7.715 -4.739 1.00 0.00 N ATOM 143 CA ALA A 10 -9.722 8.018 -6.017 1.00 0.00 C ATOM 144 C ALA A 10 -11.124 7.486 -6.272 1.00 0.00 C ATOM 145 O ALA A 10 -11.955 8.159 -6.886 1.00 0.00 O ATOM 146 CB ALA A 10 -8.784 7.574 -7.164 1.00 0.00 C ATOM 0 H ALA A 10 -8.253 7.169 -4.824 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.859 9.099 -5.982 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.248 7.804 -8.123 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.835 8.104 -7.084 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.607 6.501 -7.094 1.00 0.00 H new ATOM 152 N LYS A 11 -11.431 6.252 -5.860 1.00 0.00 N ATOM 153 CA LYS A 11 -12.742 5.683 -6.045 1.00 0.00 C ATOM 154 C LYS A 11 -13.717 5.933 -4.923 1.00 0.00 C ATOM 155 O LYS A 11 -14.868 6.290 -5.157 1.00 0.00 O ATOM 156 CB LYS A 11 -12.618 4.149 -6.298 1.00 0.00 C ATOM 157 CG LYS A 11 -13.940 3.420 -6.682 1.00 0.00 C ATOM 158 CD LYS A 11 -14.705 2.837 -5.476 1.00 0.00 C ATOM 159 CE LYS A 11 -16.083 2.273 -5.815 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.786 1.924 -4.557 1.00 0.00 N ATOM 0 H LYS A 11 -10.770 5.632 -5.392 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.159 6.198 -6.910 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.891 3.988 -7.094 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.215 3.682 -5.399 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.590 4.120 -7.208 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.710 2.613 -7.378 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.103 2.047 -5.027 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.820 3.617 -4.723 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.661 3.005 -6.378 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.983 1.391 -6.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.407 1.106 -4.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.088 1.686 -3.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.357 2.734 -4.242 1.00 0.00 H new ATOM 174 N PHE A 12 -13.309 5.731 -3.658 1.00 0.00 N ATOM 175 CA PHE A 12 -14.225 5.793 -2.536 1.00 0.00 C ATOM 176 C PHE A 12 -14.261 7.150 -1.917 1.00 0.00 C ATOM 177 O PHE A 12 -15.140 7.469 -1.120 1.00 0.00 O ATOM 178 CB PHE A 12 -13.832 4.786 -1.409 1.00 0.00 C ATOM 179 CG PHE A 12 -14.366 3.405 -1.670 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.664 3.070 -1.243 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.553 2.404 -2.228 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.133 1.756 -1.350 1.00 0.00 C ATOM 183 CE2 PHE A 12 -14.025 1.090 -2.345 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.311 0.762 -1.896 1.00 0.00 C ATOM 0 H PHE A 12 -12.344 5.523 -3.400 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.202 5.541 -2.948 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.746 4.744 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.213 5.146 -0.453 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.305 3.834 -0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.558 2.649 -2.569 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.128 1.508 -1.012 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.396 0.328 -2.782 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.668 -0.255 -1.971 1.00 0.00 H new ATOM 194 N GLY A 13 -13.342 8.040 -2.332 1.00 0.00 N ATOM 195 CA GLY A 13 -13.387 9.422 -1.967 1.00 0.00 C ATOM 196 C GLY A 13 -13.715 10.285 -3.140 1.00 0.00 C ATOM 197 O GLY A 13 -12.821 10.919 -3.686 1.00 0.00 O ATOM 0 H GLY A 13 -12.554 7.796 -2.932 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.132 9.569 -1.185 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.425 9.721 -1.551 1.00 0.00 H new ATOM 201 N PRO A 14 -14.974 10.498 -3.573 1.00 0.00 N ATOM 202 CA PRO A 14 -15.316 11.653 -4.367 1.00 0.00 C ATOM 203 C PRO A 14 -15.130 12.916 -3.560 1.00 0.00 C ATOM 204 O PRO A 14 -14.743 13.941 -4.123 1.00 0.00 O ATOM 205 CB PRO A 14 -16.789 11.390 -4.773 1.00 0.00 C ATOM 206 CG PRO A 14 -17.350 10.520 -3.634 1.00 0.00 C ATOM 207 CD PRO A 14 -16.131 9.690 -3.186 1.00 0.00 C ATOM 0 HA PRO A 14 -14.686 11.796 -5.245 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.346 12.322 -4.873 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.851 10.877 -5.733 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.743 11.129 -2.820 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.165 9.883 -3.978 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.147 9.510 -2.111 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.115 8.715 -3.673 1.00 0.00 H new ATOM 215 N LYS A 15 -15.352 12.851 -2.232 1.00 0.00 N ATOM 216 CA LYS A 15 -14.939 13.888 -1.308 1.00 0.00 C ATOM 217 C LYS A 15 -13.423 14.046 -1.217 1.00 0.00 C ATOM 218 O LYS A 15 -12.909 15.162 -1.232 1.00 0.00 O ATOM 219 CB LYS A 15 -15.519 13.615 0.112 1.00 0.00 C ATOM 220 CG LYS A 15 -15.133 14.637 1.215 1.00 0.00 C ATOM 221 CD LYS A 15 -15.636 16.075 0.950 1.00 0.00 C ATOM 222 CE LYS A 15 -15.126 17.131 1.949 1.00 0.00 C ATOM 223 NZ LYS A 15 -15.584 16.834 3.331 1.00 0.00 N ATOM 0 H LYS A 15 -15.826 12.067 -1.783 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.337 14.822 -1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -16.606 13.584 0.038 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -15.192 12.625 0.432 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -15.534 14.294 2.169 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -14.048 14.656 1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.335 16.371 -0.055 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.726 16.073 0.969 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -14.037 17.162 1.924 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -15.480 18.118 1.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -15.224 17.563 3.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -16.624 16.828 3.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.225 15.903 3.623 1.00 0.00 H new