USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 0 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 13 SER OG : rot 74:sc= 1.21 USER MOD Single : A 18 LYS NZ :NH3+ 164:sc= -0.429 (180deg=-0.97) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 2.043 10.312 0.583 1.00 0.00 N ATOM 47 CA GLU A 7 1.922 8.921 1.136 1.00 0.00 C ATOM 48 C GLU A 7 0.701 8.143 0.517 1.00 0.00 C ATOM 49 O GLU A 7 0.334 7.064 0.988 1.00 0.00 O ATOM 50 CB GLU A 7 1.911 9.081 2.695 1.00 0.00 C ATOM 51 CG GLU A 7 2.909 10.138 3.272 1.00 0.00 C ATOM 52 CD GLU A 7 3.212 10.103 4.759 1.00 0.00 C ATOM 53 OE1 GLU A 7 2.846 9.087 5.383 1.00 0.00 O ATOM 54 OE2 GLU A 7 3.809 11.052 5.311 1.00 0.00 O ATOM 0 HA GLU A 7 2.760 8.283 0.857 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.902 9.351 3.008 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.135 8.113 3.143 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.853 10.031 2.737 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.519 11.128 3.035 1.00 0.00 H new ATOM 55 N PHE A 8 0.111 8.664 -0.585 1.00 0.00 N ATOM 56 CA PHE A 8 -0.693 7.846 -1.557 1.00 0.00 C ATOM 57 C PHE A 8 0.200 6.858 -2.405 1.00 0.00 C ATOM 58 O PHE A 8 -0.277 5.819 -2.861 1.00 0.00 O ATOM 59 CB PHE A 8 -1.526 8.742 -2.532 1.00 0.00 C ATOM 60 CG PHE A 8 -2.816 8.122 -3.113 1.00 0.00 C ATOM 61 CD1 PHE A 8 -2.777 6.847 -3.697 1.00 0.00 C ATOM 62 CD2 PHE A 8 -4.012 8.843 -3.126 1.00 0.00 C ATOM 63 CE1 PHE A 8 -3.925 6.307 -4.273 1.00 0.00 C ATOM 64 CE2 PHE A 8 -5.159 8.301 -3.701 1.00 0.00 C ATOM 65 CZ PHE A 8 -5.113 7.029 -4.273 1.00 0.00 C ATOM 0 H PHE A 8 0.171 9.651 -0.834 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.373 7.258 -0.941 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.796 9.658 -2.006 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.882 9.030 -3.363 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.856 6.283 -3.700 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -4.048 9.829 -2.687 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.892 5.325 -4.721 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.081 8.863 -3.704 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.002 6.605 -4.716 1.00 0.00 H new ATOM 66 N GLY A 9 1.474 7.224 -2.652 1.00 0.00 N ATOM 67 CA GLY A 9 2.508 6.270 -3.191 1.00 0.00 C ATOM 68 C GLY A 9 2.918 5.176 -2.120 1.00 0.00 C ATOM 69 O GLY A 9 3.038 3.985 -2.409 1.00 0.00 O ATOM 0 H GLY A 9 1.827 8.168 -2.493 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.118 5.778 -4.082 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.393 6.828 -3.497 1.00 0.00 H new ATOM 70 N VAL A 10 3.065 5.604 -0.848 1.00 0.00 N ATOM 71 CA VAL A 10 3.064 4.727 0.374 1.00 0.00 C ATOM 72 C VAL A 10 1.802 3.778 0.424 1.00 0.00 C ATOM 73 O VAL A 10 1.887 2.646 0.909 1.00 0.00 O ATOM 74 CB VAL A 10 3.208 5.615 1.675 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.602 4.886 2.977 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.335 6.713 1.492 1.00 0.00 C ATOM 0 H VAL A 10 3.192 6.590 -0.622 1.00 0.00 H new ATOM 0 HA VAL A 10 3.927 4.063 0.323 1.00 0.00 H new ATOM 0 HB VAL A 10 2.197 6.008 1.784 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.667 5.607 3.792 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.849 4.135 3.216 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.569 4.401 2.844 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.413 7.309 2.401 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.290 6.225 1.295 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.079 7.361 0.654 1.00 0.00 H new ATOM 77 N VAL A 11 0.652 4.215 -0.130 1.00 0.00 N ATOM 78 CA VAL A 11 -0.650 3.477 -0.101 1.00 0.00 C ATOM 79 C VAL A 11 -0.654 2.283 -1.123 1.00 0.00 C ATOM 80 O VAL A 11 -0.960 1.135 -0.796 1.00 0.00 O ATOM 81 CB VAL A 11 -1.905 4.448 -0.339 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.245 3.681 -0.180 1.00 0.00 C ATOM 83 CG2 VAL A 11 -1.945 5.565 0.731 1.00 0.00 C ATOM 0 H VAL A 11 0.590 5.106 -0.622 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.754 3.062 0.902 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.791 4.851 -1.345 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.077 4.365 -0.347 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.289 2.871 -0.908 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.311 3.268 0.827 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.804 6.211 0.550 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.030 5.117 1.721 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.030 6.154 0.676 1.00 0.00 H new ATOM 84 N LEU A 12 -0.416 2.584 -2.421 1.00 0.00 N ATOM 85 CA LEU A 12 -0.282 1.567 -3.518 1.00 0.00 C ATOM 86 C LEU A 12 0.859 0.516 -3.285 1.00 0.00 C ATOM 87 O LEU A 12 0.874 -0.590 -3.827 1.00 0.00 O ATOM 88 CB LEU A 12 -0.037 2.323 -4.877 1.00 0.00 C ATOM 89 CG LEU A 12 -1.023 3.500 -5.099 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.244 3.906 -6.554 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.446 2.987 -4.587 1.00 0.00 C ATOM 0 H LEU A 12 -0.309 3.543 -2.750 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.211 0.997 -3.536 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.985 2.703 -4.897 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.131 1.617 -5.702 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.600 4.361 -4.581 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.949 4.736 -6.597 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.295 4.213 -6.994 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.646 3.059 -7.111 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.186 3.776 -4.718 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.745 2.110 -5.161 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.380 2.724 -3.531 1.00 0.00 H new ATOM 92 N SER A 13 1.916 0.918 -2.527 1.00 0.00 N ATOM 93 CA SER A 13 2.901 -0.031 -1.913 1.00 0.00 C ATOM 94 C SER A 13 2.352 -0.856 -0.682 1.00 0.00 C ATOM 95 O SER A 13 2.787 -1.982 -0.427 1.00 0.00 O ATOM 96 CB SER A 13 4.193 0.739 -1.524 1.00 0.00 C ATOM 97 OG SER A 13 4.525 1.776 -2.449 1.00 0.00 O ATOM 0 H SER A 13 2.113 1.898 -2.323 1.00 0.00 H new ATOM 0 HA SER A 13 3.114 -0.779 -2.677 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.066 1.172 -0.532 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.024 0.036 -1.462 1.00 0.00 H new ATOM 0 HG SER A 13 3.906 2.527 -2.334 1.00 0.00 H new ATOM 98 N VAL A 14 1.370 -0.294 0.048 1.00 0.00 N ATOM 99 CA VAL A 14 0.479 -1.088 0.958 1.00 0.00 C ATOM 100 C VAL A 14 -0.407 -2.094 0.114 1.00 0.00 C ATOM 101 O VAL A 14 -0.690 -3.192 0.594 1.00 0.00 O ATOM 102 CB VAL A 14 -0.399 -0.162 1.874 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.785 -0.786 2.265 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.250 0.219 3.230 1.00 0.00 C ATOM 0 H VAL A 14 1.163 0.705 0.035 1.00 0.00 H new ATOM 0 HA VAL A 14 1.111 -1.671 1.628 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.510 0.714 1.235 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.333 -0.088 2.898 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.361 -0.987 1.362 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.625 -1.718 2.807 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.430 0.859 3.792 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.454 -0.686 3.803 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.184 0.752 3.050 1.00 0.00 H new ATOM 105 N ASP A 15 -0.735 -1.719 -1.135 1.00 0.00 N ATOM 106 CA ASP A 15 -1.507 -2.568 -2.103 1.00 0.00 C ATOM 107 C ASP A 15 -0.644 -3.793 -2.609 1.00 0.00 C ATOM 108 O ASP A 15 -1.150 -4.890 -2.835 1.00 0.00 O ATOM 109 CB ASP A 15 -2.026 -1.644 -3.243 1.00 0.00 C ATOM 110 CG ASP A 15 -3.343 -0.902 -2.972 1.00 0.00 C ATOM 111 OD1 ASP A 15 -4.357 -1.565 -2.645 1.00 0.00 O ATOM 112 OD2 ASP A 15 -3.377 0.336 -3.124 1.00 0.00 O ATOM 0 H ASP A 15 -0.476 -0.811 -1.520 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.370 -3.025 -1.619 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.256 -0.905 -3.461 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.152 -2.248 -4.142 1.00 0.00 H new ATOM 113 N ALA A 16 0.686 -3.576 -2.769 1.00 0.00 N ATOM 114 CA ALA A 16 1.731 -4.650 -2.739 1.00 0.00 C ATOM 115 C ALA A 16 1.674 -5.579 -1.457 1.00 0.00 C ATOM 116 O ALA A 16 2.122 -6.726 -1.484 1.00 0.00 O ATOM 117 CB ALA A 16 3.116 -3.971 -2.880 1.00 0.00 C ATOM 0 H ALA A 16 1.074 -2.646 -2.924 1.00 0.00 H new ATOM 0 HA ALA A 16 1.539 -5.328 -3.571 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.897 -4.731 -2.861 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.161 -3.428 -3.824 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.266 -3.276 -2.054 1.00 0.00 H new ATOM 118 N LEU A 17 1.191 -5.006 -0.337 1.00 0.00 N ATOM 119 CA LEU A 17 0.724 -5.787 0.860 1.00 0.00 C ATOM 120 C LEU A 17 -0.781 -6.228 0.854 1.00 0.00 C ATOM 121 O LEU A 17 -1.216 -7.005 1.713 1.00 0.00 O ATOM 122 CB LEU A 17 1.035 -4.929 2.142 1.00 0.00 C ATOM 123 CG LEU A 17 2.527 -4.488 2.215 1.00 0.00 C ATOM 124 CD1 LEU A 17 2.839 -3.373 3.215 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.365 -5.750 2.632 1.00 0.00 C ATOM 0 H LEU A 17 1.108 -3.996 -0.222 1.00 0.00 H new ATOM 0 HA LEU A 17 1.268 -6.731 0.842 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.397 -4.045 2.148 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.786 -5.507 3.032 1.00 0.00 H new ATOM 0 HG LEU A 17 2.775 -4.085 1.233 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.904 -3.144 3.184 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.269 -2.481 2.955 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.567 -3.698 4.219 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.420 -5.482 2.694 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.024 -6.109 3.603 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.234 -6.536 1.888 1.00 0.00 H new ATOM 126 N LYS A 18 -1.591 -5.805 -0.138 1.00 0.00 N ATOM 127 CA LYS A 18 -2.819 -6.552 -0.585 1.00 0.00 C ATOM 128 C LYS A 18 -2.435 -7.832 -1.441 1.00 0.00 C ATOM 129 O LYS A 18 -3.181 -8.795 -1.605 1.00 0.00 O ATOM 130 CB LYS A 18 -3.792 -5.564 -1.309 1.00 0.00 C ATOM 131 CG LYS A 18 -4.365 -4.509 -0.274 1.00 0.00 C ATOM 132 CD LYS A 18 -3.239 -3.779 0.467 1.00 0.00 C ATOM 133 CE LYS A 18 -3.542 -3.282 1.890 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.504 -4.204 2.553 1.00 0.00 N ATOM 0 H LYS A 18 -1.427 -4.943 -0.659 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.353 -6.946 0.280 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.267 -5.048 -2.113 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.611 -6.118 -1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.986 -3.783 -0.799 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.007 -5.016 0.446 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.379 -4.447 0.518 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.940 -2.920 -0.134 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.620 -3.226 2.469 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.957 -2.275 1.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.500 -4.031 3.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.459 -4.037 2.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.226 -5.189 2.367 1.00 0.00 H new ATOM 135 N LEU A 19 -1.177 -7.854 -1.943 1.00 0.00 N ATOM 136 CA LEU A 19 -0.331 -9.029 -2.322 1.00 0.00 C ATOM 137 C LEU A 19 0.310 -9.755 -1.081 1.00 0.00 C ATOM 138 O LEU A 19 0.383 -10.983 -1.002 1.00 0.00 O ATOM 139 CB LEU A 19 0.775 -8.524 -3.326 1.00 0.00 C ATOM 140 CG LEU A 19 0.135 -7.830 -4.592 1.00 0.00 C ATOM 141 CD1 LEU A 19 1.197 -7.065 -5.381 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.545 -8.862 -5.516 1.00 0.00 C ATOM 0 H LEU A 19 -0.679 -6.980 -2.110 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.964 -9.780 -2.794 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.434 -7.820 -2.818 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.391 -9.365 -3.644 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.622 -7.133 -4.232 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.736 -6.594 -6.249 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.641 -6.299 -4.745 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.972 -7.756 -5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.975 -8.351 -6.377 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.193 -9.588 -5.856 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.334 -9.377 -4.968 1.00 0.00 H new ATOM 143 N SER A 20 0.730 -8.955 -0.073 1.00 0.00 N ATOM 144 CA SER A 20 0.966 -9.442 1.333 1.00 0.00 C ATOM 145 C SER A 20 -0.130 -10.526 1.714 1.00 0.00 C ATOM 146 O SER A 20 0.087 -11.542 2.373 1.00 0.00 O ATOM 147 CB SER A 20 0.942 -8.305 2.399 1.00 0.00 C ATOM 148 OG SER A 20 1.804 -8.539 3.509 1.00 0.00 O ATOM 0 H SER A 20 0.917 -7.960 -0.196 1.00 0.00 H new ATOM 0 HA SER A 20 1.968 -9.872 1.344 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.226 -7.367 1.922 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.078 -8.182 2.763 1.00 0.00 H new ATOM 0 HG SER A 20 1.741 -7.788 4.136 1.00 0.00 H new ATOM 149 N ARG A 21 -1.391 -10.226 1.307 1.00 0.00 N ATOM 150 CA ARG A 21 -2.653 -10.973 1.626 1.00 0.00 C ATOM 151 C ARG A 21 -2.890 -12.200 0.662 1.00 0.00 C ATOM 152 O ARG A 21 -3.038 -13.350 1.076 1.00 0.00 O ATOM 153 CB ARG A 21 -3.834 -9.955 1.527 1.00 0.00 C ATOM 154 CG ARG A 21 -3.420 -8.527 2.039 1.00 0.00 C ATOM 155 CD ARG A 21 -4.096 -8.172 3.369 1.00 0.00 C ATOM 156 NE ARG A 21 -5.505 -7.771 3.085 1.00 0.00 N ATOM 157 CZ ARG A 21 -6.551 -8.008 3.868 1.00 0.00 C ATOM 158 NH1 ARG A 21 -6.471 -8.622 5.014 1.00 0.00 N ATOM 159 NH2 ARG A 21 -7.715 -7.606 3.468 1.00 0.00 N ATOM 0 H ARG A 21 -1.573 -9.415 0.716 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.579 -11.394 2.629 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.169 -9.887 0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.678 -10.320 2.112 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.338 -8.486 2.161 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.685 -7.782 1.288 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.073 -9.026 4.046 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.562 -7.360 3.862 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.680 -7.271 2.213 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.567 -8.950 5.355 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.312 -8.774 5.571 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.808 -7.123 2.575 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.539 -7.773 4.046 1.00 0.00 H new