USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 208 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 Set 1.1: A 18 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 22 LYS NZ :NH3+ -151:sc= 1.24 (180deg=0.959) USER MOD Set 2.1: A 7 SER OG : rot 180:sc= 0.193 USER MOD Set 2.2: A 11 LYS NZ :NH3+ -155:sc= 1.22 (180deg=1.06) USER MOD Single : A 1 PHE N :NH3+ -164:sc= -0.0487 (180deg=-0.265) USER MOD Single : A 15 LYS NZ :NH3+ -175:sc= 1.23 (180deg=1.19) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 160:sc= 1.24 (180deg=1.1) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -14.286 -25.406 -1.897 1.00 0.00 N ATOM 2 CA PHE A 1 -13.385 -26.284 -1.186 1.00 0.00 C ATOM 3 C PHE A 1 -11.965 -25.787 -1.343 1.00 0.00 C ATOM 4 O PHE A 1 -11.126 -25.930 -0.459 1.00 0.00 O ATOM 5 CB PHE A 1 -13.498 -27.746 -1.687 1.00 0.00 C ATOM 6 CG PHE A 1 -14.905 -28.244 -1.507 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.399 -28.515 -0.221 1.00 0.00 C ATOM 8 CD2 PHE A 1 -15.755 -28.419 -2.613 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.720 -28.948 -0.040 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.074 -28.858 -2.438 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.556 -29.121 -1.150 1.00 0.00 C ATOM 0 H1 PHE A 1 -15.261 -25.576 -1.577 1.00 0.00 H new ATOM 0 H2 PHE A 1 -14.027 -24.416 -1.709 1.00 0.00 H new ATOM 0 H3 PHE A 1 -14.219 -25.593 -2.918 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.663 -26.276 -0.132 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.215 -27.802 -2.738 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -12.805 -28.382 -1.137 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -14.755 -28.389 0.637 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.388 -28.213 -3.607 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.092 -29.148 0.954 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -17.718 -28.993 -3.295 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.573 -29.457 -1.013 1.00 0.00 H new ATOM 21 N LEU A 2 -11.668 -25.157 -2.492 1.00 0.00 N ATOM 22 CA LEU A 2 -10.406 -24.499 -2.756 1.00 0.00 C ATOM 23 C LEU A 2 -10.775 -23.050 -3.049 1.00 0.00 C ATOM 24 O LEU A 2 -11.663 -22.844 -3.879 1.00 0.00 O ATOM 25 CB LEU A 2 -9.643 -25.090 -3.976 1.00 0.00 C ATOM 26 CG LEU A 2 -9.022 -26.492 -3.758 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.030 -27.644 -3.908 1.00 0.00 C ATOM 28 CD2 LEU A 2 -7.854 -26.713 -4.733 1.00 0.00 C ATOM 0 H LEU A 2 -12.323 -25.098 -3.272 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.737 -24.624 -1.904 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.330 -25.143 -4.821 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.848 -24.399 -4.255 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.671 -26.507 -2.726 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.523 -28.595 -3.742 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.829 -27.526 -3.176 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.453 -27.629 -4.913 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.426 -27.702 -4.570 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.217 -26.639 -5.758 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.090 -25.954 -4.563 1.00 0.00 H new ATOM 40 N PRO A 3 -10.214 -22.022 -2.401 1.00 0.00 N ATOM 41 CA PRO A 3 -10.783 -20.674 -2.394 1.00 0.00 C ATOM 42 C PRO A 3 -10.990 -20.045 -3.768 1.00 0.00 C ATOM 43 O PRO A 3 -10.034 -19.785 -4.502 1.00 0.00 O ATOM 44 CB PRO A 3 -9.837 -19.864 -1.485 1.00 0.00 C ATOM 45 CG PRO A 3 -8.541 -20.683 -1.439 1.00 0.00 C ATOM 46 CD PRO A 3 -9.039 -22.122 -1.536 1.00 0.00 C ATOM 0 HA PRO A 3 -11.807 -20.693 -2.021 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.660 -18.866 -1.887 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.260 -19.736 -0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.875 -20.430 -2.264 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.987 -20.509 -0.517 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.282 -22.780 -1.963 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.296 -22.524 -0.556 1.00 0.00 H new ATOM 54 N ILE A 4 -12.257 -19.726 -4.106 1.00 0.00 N ATOM 55 CA ILE A 4 -12.667 -19.215 -5.405 1.00 0.00 C ATOM 56 C ILE A 4 -12.082 -17.844 -5.688 1.00 0.00 C ATOM 57 O ILE A 4 -11.540 -17.589 -6.763 1.00 0.00 O ATOM 58 CB ILE A 4 -14.193 -19.192 -5.527 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.771 -20.612 -5.288 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.609 -18.653 -6.917 1.00 0.00 C ATOM 61 CD1 ILE A 4 -16.303 -20.654 -5.233 1.00 0.00 C ATOM 0 H ILE A 4 -13.036 -19.824 -3.455 1.00 0.00 H new ATOM 0 HA ILE A 4 -12.271 -19.897 -6.158 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.600 -18.526 -4.766 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.427 -21.273 -6.083 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.372 -21.004 -4.353 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.696 -18.641 -6.992 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -14.225 -17.641 -7.044 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -14.199 -19.297 -7.695 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -16.633 -21.679 -5.063 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.655 -20.020 -4.419 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.711 -20.293 -6.177 1.00 0.00 H new ATOM 73 N LEU A 5 -12.124 -16.939 -4.689 1.00 0.00 N ATOM 74 CA LEU A 5 -11.603 -15.589 -4.780 1.00 0.00 C ATOM 75 C LEU A 5 -10.105 -15.570 -5.034 1.00 0.00 C ATOM 76 O LEU A 5 -9.624 -14.863 -5.914 1.00 0.00 O ATOM 77 CB LEU A 5 -11.907 -14.770 -3.494 1.00 0.00 C ATOM 78 CG LEU A 5 -13.401 -14.490 -3.177 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.152 -13.870 -4.366 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.173 -15.698 -2.616 1.00 0.00 C ATOM 0 H LEU A 5 -12.535 -17.147 -3.779 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.109 -15.129 -5.629 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.473 -15.298 -2.645 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.391 -13.813 -3.571 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.364 -13.754 -2.374 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.192 -13.695 -4.089 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.685 -12.923 -4.638 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.113 -14.551 -5.216 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.207 -15.412 -2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.151 -16.512 -3.340 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.709 -16.027 -1.686 1.00 0.00 H new ATOM 92 N ALA A 6 -9.335 -16.413 -4.313 1.00 0.00 N ATOM 93 CA ALA A 6 -7.912 -16.588 -4.528 1.00 0.00 C ATOM 94 C ALA A 6 -7.591 -17.160 -5.905 1.00 0.00 C ATOM 95 O ALA A 6 -6.704 -16.679 -6.602 1.00 0.00 O ATOM 96 CB ALA A 6 -7.337 -17.505 -3.433 1.00 0.00 C ATOM 0 H ALA A 6 -9.705 -16.992 -3.559 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.451 -15.602 -4.478 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.267 -17.637 -3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.504 -17.053 -2.455 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.833 -18.475 -3.474 1.00 0.00 H new ATOM 102 N SER A 7 -8.353 -18.175 -6.362 1.00 0.00 N ATOM 103 CA SER A 7 -8.217 -18.753 -7.696 1.00 0.00 C ATOM 104 C SER A 7 -8.491 -17.762 -8.821 1.00 0.00 C ATOM 105 O SER A 7 -7.776 -17.727 -9.824 1.00 0.00 O ATOM 106 CB SER A 7 -9.149 -19.989 -7.866 1.00 0.00 C ATOM 107 OG SER A 7 -8.936 -20.704 -9.094 1.00 0.00 O ATOM 0 H SER A 7 -9.084 -18.614 -5.803 1.00 0.00 H new ATOM 0 HA SER A 7 -7.173 -19.055 -7.775 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.994 -20.669 -7.028 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.187 -19.660 -7.822 1.00 0.00 H new ATOM 0 HG SER A 7 -9.549 -21.467 -9.139 1.00 0.00 H new ATOM 113 N LEU A 8 -9.539 -16.924 -8.698 1.00 0.00 N ATOM 114 CA LEU A 8 -9.831 -15.851 -9.637 1.00 0.00 C ATOM 115 C LEU A 8 -8.765 -14.760 -9.623 1.00 0.00 C ATOM 116 O LEU A 8 -8.215 -14.381 -10.661 1.00 0.00 O ATOM 117 CB LEU A 8 -11.231 -15.274 -9.296 1.00 0.00 C ATOM 118 CG LEU A 8 -11.898 -14.380 -10.368 1.00 0.00 C ATOM 119 CD1 LEU A 8 -13.419 -14.356 -10.143 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.379 -12.933 -10.389 1.00 0.00 C ATOM 0 H LEU A 8 -10.208 -16.984 -7.930 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.828 -16.256 -10.649 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.900 -16.108 -9.086 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.145 -14.695 -8.377 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.641 -14.822 -11.331 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -13.889 -13.726 -10.898 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.814 -15.369 -10.219 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.634 -13.956 -9.152 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.896 -12.372 -11.167 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.564 -12.466 -9.422 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.308 -12.933 -10.593 1.00 0.00 H new ATOM 132 N ALA A 9 -8.395 -14.286 -8.416 1.00 0.00 N ATOM 133 CA ALA A 9 -7.407 -13.254 -8.193 1.00 0.00 C ATOM 134 C ALA A 9 -6.010 -13.636 -8.650 1.00 0.00 C ATOM 135 O ALA A 9 -5.294 -12.816 -9.204 1.00 0.00 O ATOM 136 CB ALA A 9 -7.397 -12.844 -6.713 1.00 0.00 C ATOM 0 H ALA A 9 -8.802 -14.636 -7.548 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.702 -12.406 -8.811 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.650 -12.066 -6.556 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.380 -12.464 -6.434 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.155 -13.710 -6.097 1.00 0.00 H new ATOM 142 N ALA A 10 -5.595 -14.904 -8.487 1.00 0.00 N ATOM 143 CA ALA A 10 -4.330 -15.415 -8.981 1.00 0.00 C ATOM 144 C ALA A 10 -4.147 -15.304 -10.493 1.00 0.00 C ATOM 145 O ALA A 10 -3.034 -15.135 -10.981 1.00 0.00 O ATOM 146 CB ALA A 10 -4.175 -16.889 -8.557 1.00 0.00 C ATOM 0 H ALA A 10 -6.149 -15.606 -7.997 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.558 -14.786 -8.537 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.225 -17.276 -8.927 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.197 -16.959 -7.469 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.993 -17.476 -8.975 1.00 0.00 H new ATOM 152 N LYS A 11 -5.238 -15.391 -11.280 1.00 0.00 N ATOM 153 CA LYS A 11 -5.164 -15.252 -12.725 1.00 0.00 C ATOM 154 C LYS A 11 -5.360 -13.803 -13.168 1.00 0.00 C ATOM 155 O LYS A 11 -4.522 -13.199 -13.842 1.00 0.00 O ATOM 156 CB LYS A 11 -6.231 -16.155 -13.397 1.00 0.00 C ATOM 157 CG LYS A 11 -6.146 -17.621 -12.932 1.00 0.00 C ATOM 158 CD LYS A 11 -7.153 -18.539 -13.647 1.00 0.00 C ATOM 159 CE LYS A 11 -7.396 -19.872 -12.923 1.00 0.00 C ATOM 160 NZ LYS A 11 -8.198 -19.635 -11.706 1.00 0.00 N ATOM 0 H LYS A 11 -6.179 -15.558 -10.925 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.167 -15.563 -13.036 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.224 -15.764 -13.175 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.107 -16.113 -14.479 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.136 -17.993 -13.106 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.322 -17.666 -11.857 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.102 -18.013 -13.749 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.792 -18.744 -14.655 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.915 -20.567 -13.583 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.444 -20.333 -12.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.016 -20.393 -11.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.935 -18.719 -11.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.208 -19.626 -11.952 1.00 0.00 H new ATOM 174 N PHE A 12 -6.488 -13.176 -12.773 1.00 0.00 N ATOM 175 CA PHE A 12 -6.820 -11.825 -13.193 1.00 0.00 C ATOM 176 C PHE A 12 -5.952 -10.769 -12.506 1.00 0.00 C ATOM 177 O PHE A 12 -5.345 -9.896 -13.133 1.00 0.00 O ATOM 178 CB PHE A 12 -8.325 -11.578 -12.896 1.00 0.00 C ATOM 179 CG PHE A 12 -8.813 -10.288 -13.498 1.00 0.00 C ATOM 180 CD1 PHE A 12 -9.035 -9.160 -12.690 1.00 0.00 C ATOM 181 CD2 PHE A 12 -9.042 -10.193 -14.880 1.00 0.00 C ATOM 182 CE1 PHE A 12 -9.475 -7.955 -13.254 1.00 0.00 C ATOM 183 CE2 PHE A 12 -9.483 -8.990 -15.448 1.00 0.00 C ATOM 184 CZ PHE A 12 -9.698 -7.871 -14.634 1.00 0.00 C ATOM 0 H PHE A 12 -7.182 -13.601 -12.158 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.621 -11.733 -14.261 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.913 -12.407 -13.289 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.483 -11.558 -11.818 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.865 -9.222 -11.625 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.877 -11.054 -15.511 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.642 -7.093 -12.626 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -9.657 -8.926 -16.512 1.00 0.00 H new ATOM 0 HZ PHE A 12 -10.036 -6.943 -15.071 1.00 0.00 H new ATOM 194 N GLY A 13 -5.818 -10.882 -11.176 1.00 0.00 N ATOM 195 CA GLY A 13 -5.231 -9.883 -10.299 1.00 0.00 C ATOM 196 C GLY A 13 -3.849 -10.114 -9.722 1.00 0.00 C ATOM 197 O GLY A 13 -3.581 -9.391 -8.764 1.00 0.00 O ATOM 0 H GLY A 13 -6.132 -11.710 -10.670 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -5.202 -8.943 -10.849 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.915 -9.742 -9.462 1.00 0.00 H new ATOM 201 N PRO A 14 -2.879 -10.965 -10.119 1.00 0.00 N ATOM 202 CA PRO A 14 -1.621 -11.135 -9.384 1.00 0.00 C ATOM 203 C PRO A 14 -0.750 -9.901 -9.519 1.00 0.00 C ATOM 204 O PRO A 14 0.267 -9.770 -8.842 1.00 0.00 O ATOM 205 CB PRO A 14 -0.974 -12.358 -10.048 1.00 0.00 C ATOM 206 CG PRO A 14 -1.463 -12.291 -11.495 1.00 0.00 C ATOM 207 CD PRO A 14 -2.897 -11.794 -11.324 1.00 0.00 C ATOM 0 HA PRO A 14 -1.766 -11.274 -8.313 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.114 -12.315 -9.991 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.282 -13.285 -9.564 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.864 -11.608 -12.097 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.424 -13.264 -11.984 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -3.220 -11.219 -12.192 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.592 -12.627 -11.217 1.00 0.00 H new ATOM 215 N LYS A 15 -1.185 -8.963 -10.376 1.00 0.00 N ATOM 216 CA LYS A 15 -0.683 -7.629 -10.550 1.00 0.00 C ATOM 217 C LYS A 15 -0.744 -6.839 -9.235 1.00 0.00 C ATOM 218 O LYS A 15 0.239 -6.236 -8.812 1.00 0.00 O ATOM 219 CB LYS A 15 -1.532 -6.901 -11.647 1.00 0.00 C ATOM 220 CG LYS A 15 -2.292 -7.766 -12.697 1.00 0.00 C ATOM 221 CD LYS A 15 -1.415 -8.583 -13.670 1.00 0.00 C ATOM 222 CE LYS A 15 -2.118 -9.028 -14.975 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.165 -10.063 -14.772 1.00 0.00 N ATOM 0 H LYS A 15 -1.962 -9.155 -11.008 1.00 0.00 H new ATOM 0 HA LYS A 15 0.360 -7.685 -10.861 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.267 -6.277 -11.138 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.866 -6.230 -12.190 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.946 -8.456 -12.164 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.933 -7.108 -13.284 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -0.540 -7.988 -13.932 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.053 -9.470 -13.150 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.570 -8.156 -15.448 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.369 -9.414 -15.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.531 -10.372 -15.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.755 -10.878 -14.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.942 -9.665 -14.207 1.00 0.00 H new ATOM 237 N LEU A 16 -1.897 -6.885 -8.520 1.00 0.00 N ATOM 238 CA LEU A 16 -2.063 -6.250 -7.220 1.00 0.00 C ATOM 239 C LEU A 16 -1.384 -7.026 -6.103 1.00 0.00 C ATOM 240 O LEU A 16 -0.778 -6.442 -5.206 1.00 0.00 O ATOM 241 CB LEU A 16 -3.548 -5.910 -6.906 1.00 0.00 C ATOM 242 CG LEU A 16 -4.480 -7.069 -6.490 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.577 -7.215 -4.962 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.887 -6.869 -7.074 1.00 0.00 C ATOM 0 H LEU A 16 -2.733 -7.371 -8.845 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.545 -5.293 -7.278 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.560 -5.168 -6.108 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.977 -5.436 -7.789 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.043 -7.984 -6.891 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.243 -8.042 -4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.587 -7.413 -4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.970 -6.293 -4.533 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.528 -7.696 -6.769 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.304 -5.932 -6.706 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.828 -6.837 -8.162 1.00 0.00 H new ATOM 256 N PHE A 17 -1.408 -8.381 -6.163 1.00 0.00 N ATOM 257 CA PHE A 17 -0.723 -9.242 -5.207 1.00 0.00 C ATOM 258 C PHE A 17 0.773 -8.995 -5.183 1.00 0.00 C ATOM 259 O PHE A 17 1.380 -8.926 -4.119 1.00 0.00 O ATOM 260 CB PHE A 17 -0.954 -10.754 -5.470 1.00 0.00 C ATOM 261 CG PHE A 17 -2.351 -11.245 -5.177 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.778 -12.430 -5.804 1.00 0.00 C ATOM 263 CD2 PHE A 17 -3.197 -10.653 -4.217 1.00 0.00 C ATOM 264 CE1 PHE A 17 -4.004 -13.019 -5.475 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.428 -11.236 -3.890 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.825 -12.424 -4.510 1.00 0.00 C ATOM 0 H PHE A 17 -1.911 -8.896 -6.886 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.161 -8.979 -4.244 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.722 -10.966 -6.514 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.250 -11.325 -4.865 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.150 -12.892 -6.551 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.892 -9.739 -3.728 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.316 -13.930 -5.964 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.070 -10.768 -3.159 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.766 -12.883 -4.244 1.00 0.00 H new ATOM 276 N SER A 18 1.395 -8.779 -6.360 1.00 0.00 N ATOM 277 CA SER A 18 2.798 -8.401 -6.476 1.00 0.00 C ATOM 278 C SER A 18 3.140 -7.134 -5.716 1.00 0.00 C ATOM 279 O SER A 18 4.198 -7.057 -5.097 1.00 0.00 O ATOM 280 CB SER A 18 3.224 -8.205 -7.962 1.00 0.00 C ATOM 281 OG SER A 18 4.620 -7.900 -8.116 1.00 0.00 O ATOM 0 H SER A 18 0.923 -8.866 -7.260 1.00 0.00 H new ATOM 0 HA SER A 18 3.347 -9.232 -6.034 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.993 -9.111 -8.522 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.633 -7.401 -8.400 1.00 0.00 H new ATOM 0 HG SER A 18 4.828 -7.790 -9.067 1.00 0.00 H new ATOM 287 N LEU A 19 2.272 -6.103 -5.732 1.00 0.00 N ATOM 288 CA LEU A 19 2.497 -4.881 -4.981 1.00 0.00 C ATOM 289 C LEU A 19 2.475 -5.065 -3.467 1.00 0.00 C ATOM 290 O LEU A 19 3.393 -4.627 -2.779 1.00 0.00 O ATOM 291 CB LEU A 19 1.453 -3.804 -5.365 1.00 0.00 C ATOM 292 CG LEU A 19 1.432 -3.417 -6.859 1.00 0.00 C ATOM 293 CD1 LEU A 19 0.258 -2.466 -7.136 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.750 -2.771 -7.315 1.00 0.00 C ATOM 0 H LEU A 19 1.404 -6.107 -6.267 1.00 0.00 H new ATOM 0 HA LEU A 19 3.504 -4.563 -5.252 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.463 -4.163 -5.085 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.645 -2.907 -4.776 1.00 0.00 H new ATOM 0 HG LEU A 19 1.307 -4.336 -7.431 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.249 -2.197 -8.192 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.679 -2.960 -6.880 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.370 -1.565 -6.533 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.684 -2.517 -8.373 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.931 -1.866 -6.735 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.571 -3.471 -7.160 1.00 0.00 H new ATOM 306 N VAL A 20 1.449 -5.748 -2.920 1.00 0.00 N ATOM 307 CA VAL A 20 1.307 -5.967 -1.484 1.00 0.00 C ATOM 308 C VAL A 20 2.273 -6.994 -0.894 1.00 0.00 C ATOM 309 O VAL A 20 2.811 -6.819 0.196 1.00 0.00 O ATOM 310 CB VAL A 20 -0.148 -6.249 -1.097 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.692 -7.536 -1.742 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.315 -6.275 0.436 1.00 0.00 C ATOM 0 H VAL A 20 0.698 -6.161 -3.473 1.00 0.00 H new ATOM 0 HA VAL A 20 1.602 -5.024 -1.023 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.747 -5.428 -1.492 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.727 -7.688 -1.434 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.646 -7.447 -2.827 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.090 -8.386 -1.422 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.357 -6.477 0.685 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.317 -7.057 0.858 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.024 -5.310 0.850 1.00 0.00 H new ATOM 322 N THR A 21 2.569 -8.107 -1.600 1.00 0.00 N ATOM 323 CA THR A 21 3.158 -9.293 -0.966 1.00 0.00 C ATOM 324 C THR A 21 4.682 -9.254 -0.900 1.00 0.00 C ATOM 325 O THR A 21 5.367 -10.240 -0.637 1.00 0.00 O ATOM 326 CB THR A 21 2.661 -10.586 -1.631 1.00 0.00 C ATOM 327 OG1 THR A 21 2.727 -11.698 -0.750 1.00 0.00 O ATOM 328 CG2 THR A 21 3.427 -10.953 -2.915 1.00 0.00 C ATOM 0 H THR A 21 2.409 -8.203 -2.603 1.00 0.00 H new ATOM 0 HA THR A 21 2.813 -9.283 0.068 1.00 0.00 H new ATOM 0 HB THR A 21 1.625 -10.371 -1.893 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.401 -12.500 -1.210 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.022 -11.876 -3.329 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.320 -10.150 -3.645 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.483 -11.093 -2.682 1.00 0.00 H new ATOM 336 N LYS A 22 5.295 -8.068 -1.083 1.00 0.00 N ATOM 337 CA LYS A 22 6.740 -7.928 -1.163 1.00 0.00 C ATOM 338 C LYS A 22 7.478 -8.143 0.151 1.00 0.00 C ATOM 339 O LYS A 22 8.686 -8.354 0.153 1.00 0.00 O ATOM 340 CB LYS A 22 7.152 -6.561 -1.761 1.00 0.00 C ATOM 341 CG LYS A 22 6.575 -6.350 -3.168 1.00 0.00 C ATOM 342 CD LYS A 22 7.363 -5.315 -3.993 1.00 0.00 C ATOM 343 CE LYS A 22 6.786 -5.032 -5.388 1.00 0.00 C ATOM 344 NZ LYS A 22 6.551 -6.299 -6.114 1.00 0.00 N ATOM 0 H LYS A 22 4.791 -7.187 -1.178 1.00 0.00 H new ATOM 0 HA LYS A 22 7.044 -8.736 -1.829 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.809 -5.761 -1.105 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.239 -6.496 -1.802 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.570 -7.302 -3.699 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.538 -6.026 -3.084 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.403 -4.380 -3.435 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.390 -5.664 -4.103 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.851 -4.479 -5.297 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.475 -4.404 -5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.643 -6.135 -7.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.251 -7.007 -5.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.594 -6.647 -5.904 1.00 0.00 H new ATOM 358 N LYS A 23 6.770 -8.135 1.299 1.00 0.00 N ATOM 359 CA LYS A 23 7.357 -8.488 2.581 1.00 0.00 C ATOM 360 C LYS A 23 7.010 -9.923 2.991 1.00 0.00 C ATOM 361 O LYS A 23 7.185 -10.316 4.147 1.00 0.00 O ATOM 362 CB LYS A 23 6.899 -7.503 3.693 1.00 0.00 C ATOM 363 CG LYS A 23 7.896 -7.409 4.869 1.00 0.00 C ATOM 364 CD LYS A 23 7.253 -7.187 6.253 1.00 0.00 C ATOM 365 CE LYS A 23 6.395 -8.346 6.795 1.00 0.00 C ATOM 366 NZ LYS A 23 7.150 -9.621 6.781 1.00 0.00 N ATOM 0 H LYS A 23 5.783 -7.884 1.350 1.00 0.00 H new ATOM 0 HA LYS A 23 8.438 -8.418 2.463 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.764 -6.512 3.259 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.928 -7.820 4.073 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.484 -8.326 4.901 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.590 -6.592 4.672 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.047 -6.983 6.971 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.631 -6.294 6.203 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.075 -8.121 7.812 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.493 -8.447 6.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.707 -10.294 7.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.141 -10.019 5.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.132 -9.446 7.074 1.00 0.00 H new ATOM 380 N SER A 24 6.481 -10.742 2.059 1.00 0.00 N ATOM 381 CA SER A 24 6.193 -12.151 2.300 1.00 0.00 C ATOM 382 C SER A 24 7.318 -13.032 1.794 1.00 0.00 C ATOM 383 O SER A 24 8.500 -12.725 1.960 1.00 0.00 O ATOM 384 CB SER A 24 4.869 -12.598 1.631 1.00 0.00 C ATOM 385 OG SER A 24 4.519 -13.927 2.018 1.00 0.00 O ATOM 0 H SER A 24 6.244 -10.433 1.116 1.00 0.00 H new ATOM 0 HA SER A 24 6.094 -12.263 3.380 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.068 -11.913 1.909 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.971 -12.547 0.547 1.00 0.00 H new ATOM 0 HG SER A 24 3.679 -14.184 1.583 1.00 0.00 H new TER 391 SER A 24