USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 208 hydrogens (10 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 NoAdj-H: A 18 ABA HN2 : A 18 ABA N : A 17 PHE C :(H bumps) USER MOD NoAdj-H: A 18 ABA HG2 : A 18 ABA CG : A 24 ABA CG :(H bumps) USER MOD NoAdj-H: A 18 ABA HG1 : A 18 ABA CG : A 24 ABA CG :(H bumps) USER MOD NoAdj-H: A 18 ABA H : A 18 ABA N : A 17 PHE C :(H bumps) USER MOD NoAdj-H: A 24 ABA HN2 : A 24 ABA N : A 23 LYS C :(H bumps) USER MOD NoAdj-H: A 24 ABA HG3 : A 24 ABA CG : A 18 ABA CG :(H bumps) USER MOD NoAdj-H: A 24 ABA HG1 : A 24 ABA CG : A 18 ABA CG :(H bumps) USER MOD NoAdj-H: A 24 ABA H : A 24 ABA N : A 23 LYS C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 175:sc= 1.44 (180deg=1.42) USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.115) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0505) USER MOD Single : A 23 LYS NZ :NH3+ 167:sc=-0.00471 (180deg=-0.146) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.220 -0.728 1.632 1.00 0.00 N ATOM 2 CA PHE A 1 1.880 -1.189 0.448 1.00 0.00 C ATOM 3 C PHE A 1 0.936 -2.074 -0.347 1.00 0.00 C ATOM 4 O PHE A 1 0.850 -3.272 -0.113 1.00 0.00 O ATOM 5 CB PHE A 1 3.191 -1.968 0.789 1.00 0.00 C ATOM 6 CG PHE A 1 4.116 -1.977 -0.397 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.896 -2.833 -1.490 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.188 -1.073 -0.451 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.712 -2.762 -2.629 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.017 -1.010 -1.580 1.00 0.00 C ATOM 11 CZ PHE A 1 5.771 -1.850 -2.673 1.00 0.00 C ATOM 0 H1 PHE A 1 1.867 -0.122 2.176 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.374 -0.183 1.368 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.939 -1.544 2.213 1.00 0.00 H new ATOM 0 HA PHE A 1 2.159 -0.320 -0.149 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.687 -1.504 1.642 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.950 -2.991 1.078 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.091 -3.552 -1.453 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.377 -0.418 0.387 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.522 -3.411 -3.471 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.843 -0.315 -1.607 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.399 -1.793 -3.550 1.00 0.00 H new ATOM 21 N LEU A 2 0.226 -1.513 -1.351 1.00 0.00 N ATOM 22 CA LEU A 2 -0.657 -2.325 -2.161 1.00 0.00 C ATOM 23 C LEU A 2 -1.040 -1.578 -3.430 1.00 0.00 C ATOM 24 O LEU A 2 -1.335 -0.392 -3.336 1.00 0.00 O ATOM 25 CB LEU A 2 -1.938 -2.753 -1.372 1.00 0.00 C ATOM 26 CG LEU A 2 -2.490 -4.167 -1.648 1.00 0.00 C ATOM 27 CD1 LEU A 2 -1.459 -5.275 -1.385 1.00 0.00 C ATOM 28 CD2 LEU A 2 -3.713 -4.410 -0.753 1.00 0.00 C ATOM 0 H LEU A 2 0.257 -0.525 -1.602 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.119 -3.234 -2.430 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -1.721 -2.676 -0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.727 -2.033 -1.590 1.00 0.00 H new ATOM 0 HG LEU A 2 -2.753 -4.209 -2.705 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -1.906 -6.246 -1.597 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.593 -5.126 -2.029 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -1.145 -5.240 -0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.110 -5.408 -0.942 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.420 -4.328 0.294 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -4.479 -3.667 -0.974 1.00 0.00 H new ATOM 40 N PRO A 3 -1.082 -2.150 -4.633 1.00 0.00 N ATOM 41 CA PRO A 3 -1.439 -1.400 -5.841 1.00 0.00 C ATOM 42 C PRO A 3 -2.905 -0.979 -5.845 1.00 0.00 C ATOM 43 O PRO A 3 -3.216 0.129 -6.271 1.00 0.00 O ATOM 44 CB PRO A 3 -1.133 -2.400 -6.982 1.00 0.00 C ATOM 45 CG PRO A 3 -1.159 -3.789 -6.327 1.00 0.00 C ATOM 46 CD PRO A 3 -0.627 -3.511 -4.925 1.00 0.00 C ATOM 0 HA PRO A 3 -0.887 -0.464 -5.930 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.875 -2.327 -7.777 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.162 -2.196 -7.432 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -2.166 -4.206 -6.302 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.532 -4.501 -6.864 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -1.018 -4.226 -4.201 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.460 -3.584 -4.889 1.00 0.00 H new ATOM 54 N ILE A 4 -3.818 -1.841 -5.351 1.00 0.00 N ATOM 55 CA ILE A 4 -5.230 -1.552 -5.137 1.00 0.00 C ATOM 56 C ILE A 4 -5.555 -0.329 -4.277 1.00 0.00 C ATOM 57 O ILE A 4 -6.681 0.154 -4.288 1.00 0.00 O ATOM 58 CB ILE A 4 -6.099 -2.764 -4.761 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.851 -3.267 -3.326 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.914 -3.892 -5.807 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.855 -4.331 -2.859 1.00 0.00 C ATOM 0 H ILE A 4 -3.570 -2.793 -5.083 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.523 -1.266 -6.147 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.138 -2.436 -4.776 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.844 -3.680 -3.265 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.890 -2.419 -2.642 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.533 -4.747 -5.534 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -6.212 -3.528 -6.791 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.867 -4.195 -5.834 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.615 -4.635 -1.840 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.863 -3.917 -2.886 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.800 -5.197 -3.519 1.00 0.00 H new ATOM 73 N LEU A 5 -4.593 0.201 -3.484 1.00 0.00 N ATOM 74 CA LEU A 5 -4.738 1.429 -2.708 1.00 0.00 C ATOM 75 C LEU A 5 -5.230 2.626 -3.500 1.00 0.00 C ATOM 76 O LEU A 5 -5.994 3.448 -2.993 1.00 0.00 O ATOM 77 CB LEU A 5 -3.400 1.865 -2.080 1.00 0.00 C ATOM 78 CG LEU A 5 -2.899 1.010 -0.908 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.569 1.591 -0.413 1.00 0.00 C ATOM 80 CD2 LEU A 5 -3.908 0.914 0.242 1.00 0.00 C ATOM 0 H LEU A 5 -3.677 -0.234 -3.372 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.484 1.162 -1.959 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.637 1.862 -2.859 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.501 2.895 -1.736 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.762 -0.009 -1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.199 0.994 0.421 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.840 1.573 -1.223 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.721 2.619 -0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.494 0.296 1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.116 1.912 0.628 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.832 0.465 -0.122 1.00 0.00 H new ATOM 92 N ALA A 6 -4.847 2.722 -4.789 1.00 0.00 N ATOM 93 CA ALA A 6 -5.353 3.729 -5.697 1.00 0.00 C ATOM 94 C ALA A 6 -6.875 3.665 -5.827 1.00 0.00 C ATOM 95 O ALA A 6 -7.565 4.675 -5.818 1.00 0.00 O ATOM 96 CB ALA A 6 -4.710 3.511 -7.081 1.00 0.00 C ATOM 0 H ALA A 6 -4.171 2.089 -5.217 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.097 4.711 -5.300 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.082 4.263 -7.777 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.627 3.598 -6.997 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.966 2.518 -7.449 1.00 0.00 H new ATOM 102 N SER A 7 -7.446 2.448 -5.871 1.00 0.00 N ATOM 103 CA SER A 7 -8.876 2.229 -5.805 1.00 0.00 C ATOM 104 C SER A 7 -9.506 2.632 -4.498 1.00 0.00 C ATOM 105 O SER A 7 -10.628 3.122 -4.481 1.00 0.00 O ATOM 106 CB SER A 7 -9.308 0.755 -6.038 1.00 0.00 C ATOM 107 OG SER A 7 -8.695 0.218 -7.208 1.00 0.00 O ATOM 0 H SER A 7 -6.907 1.586 -5.955 1.00 0.00 H new ATOM 0 HA SER A 7 -9.227 2.868 -6.616 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.036 0.152 -5.172 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.392 0.702 -6.135 1.00 0.00 H new ATOM 0 HG SER A 7 -8.982 -0.711 -7.331 1.00 0.00 H new ATOM 113 N LEU A 8 -8.827 2.449 -3.348 1.00 0.00 N ATOM 114 CA LEU A 8 -9.357 2.908 -2.077 1.00 0.00 C ATOM 115 C LEU A 8 -9.523 4.413 -2.017 1.00 0.00 C ATOM 116 O LEU A 8 -10.583 4.916 -1.661 1.00 0.00 O ATOM 117 CB LEU A 8 -8.553 2.404 -0.850 1.00 0.00 C ATOM 118 CG LEU A 8 -8.406 0.868 -0.735 1.00 0.00 C ATOM 119 CD1 LEU A 8 -7.663 0.517 0.563 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.748 0.116 -0.762 1.00 0.00 C ATOM 0 H LEU A 8 -7.919 1.989 -3.287 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.348 2.457 -2.019 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.557 2.845 -0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.035 2.774 0.055 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.843 0.547 -1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.560 -0.565 0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.674 0.975 0.552 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.227 0.892 1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.566 -0.955 -0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.367 0.446 0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.263 0.324 -1.700 1.00 0.00 H new ATOM 132 N ALA A 9 -8.515 5.174 -2.467 1.00 0.00 N ATOM 133 CA ALA A 9 -8.619 6.615 -2.542 1.00 0.00 C ATOM 134 C ALA A 9 -9.492 7.111 -3.693 1.00 0.00 C ATOM 135 O ALA A 9 -10.029 8.207 -3.653 1.00 0.00 O ATOM 136 CB ALA A 9 -7.208 7.215 -2.629 1.00 0.00 C ATOM 0 H ALA A 9 -7.620 4.801 -2.783 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.121 6.951 -1.634 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.277 8.301 -2.686 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.638 6.934 -1.744 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.706 6.836 -3.519 1.00 0.00 H new ATOM 142 N ALA A 10 -9.709 6.306 -4.746 1.00 0.00 N ATOM 143 CA ALA A 10 -10.594 6.682 -5.828 1.00 0.00 C ATOM 144 C ALA A 10 -12.065 6.361 -5.560 1.00 0.00 C ATOM 145 O ALA A 10 -12.966 7.063 -6.013 1.00 0.00 O ATOM 146 CB ALA A 10 -10.136 5.960 -7.110 1.00 0.00 C ATOM 0 H ALA A 10 -9.275 5.390 -4.858 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.532 7.765 -5.933 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.793 6.233 -7.936 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.114 6.254 -7.348 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -10.177 4.882 -6.955 1.00 0.00 H new ATOM 152 N LYS A 11 -12.357 5.292 -4.793 1.00 0.00 N ATOM 153 CA LYS A 11 -13.714 4.848 -4.523 1.00 0.00 C ATOM 154 C LYS A 11 -14.206 5.359 -3.181 1.00 0.00 C ATOM 155 O LYS A 11 -15.387 5.650 -3.005 1.00 0.00 O ATOM 156 CB LYS A 11 -13.723 3.280 -4.562 1.00 0.00 C ATOM 157 CG LYS A 11 -15.069 2.512 -4.541 1.00 0.00 C ATOM 158 CD LYS A 11 -15.779 2.525 -3.174 1.00 0.00 C ATOM 159 CE LYS A 11 -16.642 1.303 -2.858 1.00 0.00 C ATOM 160 NZ LYS A 11 -17.205 1.474 -1.500 1.00 0.00 N ATOM 0 H LYS A 11 -11.643 4.717 -4.346 1.00 0.00 H new ATOM 0 HA LYS A 11 -14.391 5.249 -5.278 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -13.190 2.975 -5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -13.137 2.931 -3.711 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.734 2.945 -5.288 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.890 1.478 -4.835 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.023 2.623 -2.395 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -16.408 3.413 -3.122 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.442 1.203 -3.591 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.045 0.392 -2.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.863 0.695 -1.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.435 1.468 -0.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.713 2.380 -1.446 1.00 0.00 H new ATOM 174 N PHE A 12 -13.308 5.529 -2.195 1.00 0.00 N ATOM 175 CA PHE A 12 -13.665 6.054 -0.890 1.00 0.00 C ATOM 176 C PHE A 12 -13.093 7.448 -0.692 1.00 0.00 C ATOM 177 O PHE A 12 -13.184 8.024 0.388 1.00 0.00 O ATOM 178 CB PHE A 12 -13.190 5.126 0.275 1.00 0.00 C ATOM 179 CG PHE A 12 -13.816 3.744 0.272 1.00 0.00 C ATOM 180 CD1 PHE A 12 -14.956 3.473 1.053 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.186 2.670 -0.381 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.431 2.162 1.208 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.661 1.357 -0.241 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.778 1.102 0.565 1.00 0.00 C ATOM 0 H PHE A 12 -12.318 5.303 -2.292 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.754 6.099 -0.862 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.106 5.021 0.220 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.415 5.611 1.225 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.473 4.287 1.540 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.322 2.859 -1.001 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.299 1.970 1.822 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.167 0.545 -0.753 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.135 0.091 0.691 1.00 0.00 H new ATOM 194 N GLY A 13 -12.533 8.066 -1.751 1.00 0.00 N ATOM 195 CA GLY A 13 -11.998 9.421 -1.663 1.00 0.00 C ATOM 196 C GLY A 13 -12.228 10.304 -2.865 1.00 0.00 C ATOM 197 O GLY A 13 -11.286 10.994 -3.261 1.00 0.00 O ATOM 0 H GLY A 13 -12.444 7.640 -2.674 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.436 9.907 -0.791 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.925 9.355 -1.486 1.00 0.00 H new ATOM 201 N PRO A 14 -13.417 10.408 -3.476 1.00 0.00 N ATOM 202 CA PRO A 14 -13.617 11.140 -4.727 1.00 0.00 C ATOM 203 C PRO A 14 -13.309 12.619 -4.609 1.00 0.00 C ATOM 204 O PRO A 14 -13.039 13.258 -5.621 1.00 0.00 O ATOM 205 CB PRO A 14 -15.100 10.913 -5.057 1.00 0.00 C ATOM 206 CG PRO A 14 -15.756 10.751 -3.683 1.00 0.00 C ATOM 207 CD PRO A 14 -14.696 9.963 -2.909 1.00 0.00 C ATOM 0 HA PRO A 14 -12.940 10.785 -5.504 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -15.522 11.755 -5.605 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.242 10.027 -5.676 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.968 11.713 -3.217 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -16.701 10.211 -3.744 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -14.750 10.170 -1.840 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -14.832 8.889 -3.032 1.00 0.00 H new ATOM 215 N LYS A 15 -13.351 13.195 -3.385 1.00 0.00 N ATOM 216 CA LYS A 15 -12.994 14.579 -3.158 1.00 0.00 C ATOM 217 C LYS A 15 -11.551 14.861 -3.527 1.00 0.00 C ATOM 218 O LYS A 15 -11.261 15.808 -4.247 1.00 0.00 O ATOM 219 CB LYS A 15 -13.103 15.033 -1.678 1.00 0.00 C ATOM 220 CG LYS A 15 -14.516 15.102 -1.086 1.00 0.00 C ATOM 221 CD LYS A 15 -14.985 13.776 -0.466 1.00 0.00 C ATOM 222 CE LYS A 15 -16.240 13.902 0.411 1.00 0.00 C ATOM 223 NZ LYS A 15 -15.942 14.658 1.652 1.00 0.00 N ATOM 0 H LYS A 15 -13.635 12.698 -2.541 1.00 0.00 H new ATOM 0 HA LYS A 15 -13.709 15.117 -3.781 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -12.510 14.352 -1.068 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -12.647 16.019 -1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -14.545 15.881 -0.324 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.216 15.396 -1.869 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.184 13.064 -1.267 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.175 13.362 0.135 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -17.030 14.406 -0.146 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -16.613 12.910 0.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.735 14.559 2.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -15.076 14.282 2.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.806 15.663 1.422 1.00 0.00 H new ATOM 237 N LEU A 16 -10.605 14.013 -3.078 1.00 0.00 N ATOM 238 CA LEU A 16 -9.201 14.198 -3.365 1.00 0.00 C ATOM 239 C LEU A 16 -8.931 14.106 -4.848 1.00 0.00 C ATOM 240 O LEU A 16 -8.229 14.924 -5.424 1.00 0.00 O ATOM 241 CB LEU A 16 -8.292 13.211 -2.604 1.00 0.00 C ATOM 242 CG LEU A 16 -8.363 13.343 -1.071 1.00 0.00 C ATOM 243 CD1 LEU A 16 -7.561 12.208 -0.424 1.00 0.00 C ATOM 244 CD2 LEU A 16 -7.850 14.702 -0.565 1.00 0.00 C ATOM 0 H LEU A 16 -10.809 13.190 -2.511 1.00 0.00 H new ATOM 0 HA LEU A 16 -8.955 15.200 -3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.565 12.193 -2.883 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.261 13.363 -2.923 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.413 13.276 -0.787 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.610 12.300 0.661 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.980 11.248 -0.726 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.521 12.267 -0.746 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.924 14.737 0.522 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.809 14.832 -0.862 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.453 15.502 -0.996 1.00 0.00 H new ATOM 256 N PHE A 17 -9.582 13.142 -5.516 1.00 0.00 N ATOM 257 CA PHE A 17 -9.518 12.969 -6.949 1.00 0.00 C ATOM 258 C PHE A 17 -10.052 14.180 -7.742 1.00 0.00 C ATOM 259 O PHE A 17 -9.433 14.667 -8.687 1.00 0.00 O ATOM 260 CB PHE A 17 -10.270 11.651 -7.279 1.00 0.00 C ATOM 261 CG PHE A 17 -9.875 10.928 -8.545 1.00 0.00 C ATOM 262 CD1 PHE A 17 -8.905 11.413 -9.446 1.00 0.00 C ATOM 263 CD2 PHE A 17 -10.470 9.683 -8.809 1.00 0.00 C ATOM 264 CE1 PHE A 17 -8.548 10.670 -10.579 1.00 0.00 C ATOM 265 CE2 PHE A 17 -10.116 8.937 -9.939 1.00 0.00 C ATOM 266 CZ PHE A 17 -9.153 9.433 -10.826 1.00 0.00 C ATOM 0 H PHE A 17 -10.176 12.454 -5.053 1.00 0.00 H new ATOM 0 HA PHE A 17 -8.477 12.902 -7.265 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -10.133 10.966 -6.442 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.335 11.875 -7.337 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.433 12.366 -9.261 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.213 9.295 -8.128 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.805 11.053 -11.263 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -10.584 7.982 -10.126 1.00 0.00 H new ATOM 0 HZ PHE A 17 -8.878 8.861 -11.700 1.00 0.00 H new HETATM 276 N ABA A 18 -11.201 14.761 -7.336 1.00 0.00 N HETATM 277 CA ABA A 18 -11.748 15.937 -7.998 1.00 0.00 C HETATM 278 C ABA A 18 -11.028 17.241 -7.645 1.00 0.00 C HETATM 279 O ABA A 18 -11.054 18.178 -8.435 1.00 0.00 O HETATM 280 CB ABA A 18 -13.283 16.082 -7.756 1.00 0.00 C HETATM 281 CG ABA A 18 -14.026 14.968 -8.466 1.00 0.00 C HETATM 0 HG3 ABA A 18 -13.692 14.005 -8.081 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.627 17.050 -8.120 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.496 16.049 -6.688 1.00 0.00 H new HETATM 0 HA ABA A 18 -11.574 15.764 -9.060 1.00 0.00 H new ATOM 287 N LEU A 19 -10.328 17.353 -6.498 1.00 0.00 N ATOM 288 CA LEU A 19 -9.489 18.511 -6.188 1.00 0.00 C ATOM 289 C LEU A 19 -8.110 18.401 -6.829 1.00 0.00 C ATOM 290 O LEU A 19 -7.656 19.355 -7.458 1.00 0.00 O ATOM 291 CB LEU A 19 -9.330 18.711 -4.662 1.00 0.00 C ATOM 292 CG LEU A 19 -10.450 19.537 -3.989 1.00 0.00 C ATOM 293 CD1 LEU A 19 -11.870 18.973 -4.147 1.00 0.00 C ATOM 294 CD2 LEU A 19 -10.117 19.689 -2.502 1.00 0.00 C ATOM 0 H LEU A 19 -10.333 16.641 -5.767 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.001 19.378 -6.606 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.286 17.732 -4.186 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.375 19.201 -4.473 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.471 20.496 -4.506 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.580 19.626 -3.639 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -12.123 18.916 -5.206 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.916 17.976 -3.709 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -10.898 20.270 -2.012 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.054 18.703 -2.041 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.161 20.202 -2.394 1.00 0.00 H new ATOM 306 N VAL A 20 -7.418 17.234 -6.723 1.00 0.00 N ATOM 307 CA VAL A 20 -6.051 17.039 -7.212 1.00 0.00 C ATOM 308 C VAL A 20 -5.957 17.252 -8.706 1.00 0.00 C ATOM 309 O VAL A 20 -5.140 18.036 -9.192 1.00 0.00 O ATOM 310 CB VAL A 20 -5.479 15.657 -6.882 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.225 15.304 -7.719 1.00 0.00 C ATOM 312 CG2 VAL A 20 -5.104 15.633 -5.391 1.00 0.00 C ATOM 0 H VAL A 20 -7.811 16.400 -6.288 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.457 17.789 -6.689 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.243 14.917 -7.122 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.868 14.313 -7.439 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.481 15.311 -8.779 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.443 16.039 -7.530 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.694 14.656 -5.135 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.359 16.403 -5.191 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.993 15.823 -4.789 1.00 0.00 H new ATOM 322 N THR A 21 -6.857 16.625 -9.481 1.00 0.00 N ATOM 323 CA THR A 21 -6.864 16.825 -10.919 1.00 0.00 C ATOM 324 C THR A 21 -7.849 17.894 -11.336 1.00 0.00 C ATOM 325 O THR A 21 -8.034 18.125 -12.529 1.00 0.00 O ATOM 326 CB THR A 21 -7.073 15.572 -11.771 1.00 0.00 C ATOM 327 OG1 THR A 21 -7.963 14.628 -11.187 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.721 14.859 -11.924 1.00 0.00 C ATOM 0 H THR A 21 -7.573 15.988 -9.133 1.00 0.00 H new ATOM 0 HA THR A 21 -5.844 17.151 -11.124 1.00 0.00 H new ATOM 0 HB THR A 21 -7.499 15.908 -12.716 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.054 13.854 -11.781 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.849 13.962 -12.529 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.011 15.527 -12.411 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.342 14.582 -10.940 1.00 0.00 H new ATOM 336 N LYS A 22 -8.482 18.599 -10.366 1.00 0.00 N ATOM 337 CA LYS A 22 -9.427 19.693 -10.582 1.00 0.00 C ATOM 338 C LYS A 22 -10.558 19.314 -11.563 1.00 0.00 C ATOM 339 O LYS A 22 -10.781 19.960 -12.587 1.00 0.00 O ATOM 340 CB LYS A 22 -8.682 20.977 -11.031 1.00 0.00 C ATOM 341 CG LYS A 22 -9.514 22.269 -10.919 1.00 0.00 C ATOM 342 CD LYS A 22 -9.418 23.185 -12.158 1.00 0.00 C ATOM 343 CE LYS A 22 -8.010 23.446 -12.709 1.00 0.00 C ATOM 344 NZ LYS A 22 -7.117 23.902 -11.623 1.00 0.00 N ATOM 0 H LYS A 22 -8.334 18.403 -9.376 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.912 19.897 -9.627 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.779 21.088 -10.430 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.363 20.854 -12.066 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.559 22.004 -10.756 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.186 22.826 -10.041 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.020 22.746 -12.954 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.870 24.145 -11.908 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.613 22.536 -13.159 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.053 24.199 -13.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.196 24.173 -12.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.542 24.722 -11.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.984 23.132 -10.937 1.00 0.00 H new ATOM 358 N LYS A 23 -11.259 18.198 -11.289 1.00 0.00 N ATOM 359 CA LYS A 23 -12.282 17.645 -12.160 1.00 0.00 C ATOM 360 C LYS A 23 -13.611 17.648 -11.417 1.00 0.00 C ATOM 361 O LYS A 23 -13.852 18.488 -10.555 1.00 0.00 O ATOM 362 CB LYS A 23 -11.927 16.218 -12.686 1.00 0.00 C ATOM 363 CG LYS A 23 -10.552 16.139 -13.378 1.00 0.00 C ATOM 364 CD LYS A 23 -10.298 14.830 -14.155 1.00 0.00 C ATOM 365 CE LYS A 23 -10.947 14.743 -15.547 1.00 0.00 C ATOM 366 NZ LYS A 23 -10.353 15.744 -16.465 1.00 0.00 N ATOM 0 H LYS A 23 -11.118 17.654 -10.437 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.351 18.273 -13.048 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.945 15.517 -11.851 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.697 15.897 -13.388 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.458 16.979 -14.066 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.773 16.256 -12.624 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.222 14.699 -14.268 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.659 13.996 -13.553 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.811 13.742 -15.955 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.021 14.910 -15.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.637 15.530 -17.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.689 16.694 -16.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.316 15.711 -16.391 1.00 0.00 H new HETATM 380 N ABA A 24 -14.531 16.721 -11.766 1.00 0.00 N HETATM 381 CA ABA A 24 -15.859 16.605 -11.176 1.00 0.00 C HETATM 382 C ABA A 24 -16.738 17.799 -11.505 1.00 0.00 C HETATM 383 O ABA A 24 -17.342 17.843 -12.577 1.00 0.00 O HETATM 384 CB ABA A 24 -15.860 16.330 -9.638 1.00 0.00 C HETATM 385 CG ABA A 24 -15.098 15.072 -9.280 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.555 14.216 -9.776 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -16.888 16.242 -9.287 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -15.418 17.180 -9.119 1.00 0.00 H new HETATM 0 HA ABA A 24 -16.286 15.717 -11.643 1.00 0.00 H new TER 391 ABA A 24