USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 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+ -135:sc= 0.383 (180deg=-0.717) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -150:sc= 0.862 (180deg=0.45) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 115:sc= 1.45 USER MOD Single : A 22 LYS NZ :NH3+ -170:sc= 1.31 (180deg=1.21) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.141 0.867 0.784 1.00 0.00 N ATOM 2 CA PHE A 1 3.211 0.780 -0.180 1.00 0.00 C ATOM 3 C PHE A 1 2.678 0.444 -1.554 1.00 0.00 C ATOM 4 O PHE A 1 3.260 0.815 -2.572 1.00 0.00 O ATOM 5 CB PHE A 1 4.350 -0.190 0.264 1.00 0.00 C ATOM 6 CG PHE A 1 3.831 -1.430 0.950 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.828 -1.506 2.355 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.332 -2.515 0.213 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.318 -2.634 3.010 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.805 -3.638 0.866 1.00 0.00 C ATOM 11 CZ PHE A 1 2.802 -3.698 2.264 1.00 0.00 C ATOM 0 H1 PHE A 1 2.274 1.713 1.375 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.230 0.932 0.287 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.147 0.019 1.387 1.00 0.00 H new ATOM 0 HA PHE A 1 3.670 1.767 -0.235 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.933 -0.481 -0.609 1.00 0.00 H new ATOM 0 HB3 PHE A 1 5.026 0.336 0.938 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.223 -0.685 2.935 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.354 -2.485 -0.866 1.00 0.00 H new ATOM 0 HE1 PHE A 1 3.323 -2.682 4.089 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.401 -4.457 0.290 1.00 0.00 H new ATOM 0 HZ PHE A 1 2.401 -4.566 2.767 1.00 0.00 H new ATOM 21 N LEU A 2 1.559 -0.303 -1.626 1.00 0.00 N ATOM 22 CA LEU A 2 0.762 -0.503 -2.820 1.00 0.00 C ATOM 23 C LEU A 2 0.460 0.777 -3.626 1.00 0.00 C ATOM 24 O LEU A 2 0.304 1.849 -3.044 1.00 0.00 O ATOM 25 CB LEU A 2 -0.589 -1.213 -2.504 1.00 0.00 C ATOM 26 CG LEU A 2 -0.557 -2.567 -1.745 1.00 0.00 C ATOM 27 CD1 LEU A 2 0.466 -3.563 -2.316 1.00 0.00 C ATOM 28 CD2 LEU A 2 -0.412 -2.417 -0.220 1.00 0.00 C ATOM 0 H LEU A 2 1.184 -0.796 -0.816 1.00 0.00 H new ATOM 0 HA LEU A 2 1.395 -1.136 -3.442 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -1.198 -0.522 -1.922 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -1.107 -1.376 -3.449 1.00 0.00 H new ATOM 0 HG LEU A 2 -1.543 -2.997 -1.919 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.435 -4.487 -1.739 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.223 -3.777 -3.357 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.465 -3.132 -2.258 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.397 -3.404 0.243 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.518 -1.895 0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.254 -1.846 0.171 1.00 0.00 H new ATOM 40 N PRO A 3 0.313 0.763 -4.953 1.00 0.00 N ATOM 41 CA PRO A 3 0.141 2.008 -5.704 1.00 0.00 C ATOM 42 C PRO A 3 -1.302 2.460 -5.611 1.00 0.00 C ATOM 43 O PRO A 3 -1.601 3.639 -5.786 1.00 0.00 O ATOM 44 CB PRO A 3 0.509 1.605 -7.148 1.00 0.00 C ATOM 45 CG PRO A 3 0.249 0.094 -7.216 1.00 0.00 C ATOM 46 CD PRO A 3 0.646 -0.373 -5.816 1.00 0.00 C ATOM 0 HA PRO A 3 0.748 2.835 -5.337 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.099 2.143 -7.875 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.551 1.837 -7.369 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.795 -0.129 -7.437 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.848 -0.387 -7.989 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.098 -1.269 -5.524 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.707 -0.616 -5.763 1.00 0.00 H new ATOM 54 N ILE A 4 -2.218 1.514 -5.334 1.00 0.00 N ATOM 55 CA ILE A 4 -3.639 1.717 -5.137 1.00 0.00 C ATOM 56 C ILE A 4 -4.045 2.736 -4.097 1.00 0.00 C ATOM 57 O ILE A 4 -5.189 3.167 -4.083 1.00 0.00 O ATOM 58 CB ILE A 4 -4.429 0.421 -4.909 1.00 0.00 C ATOM 59 CG1 ILE A 4 -4.103 -0.267 -3.560 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.197 -0.513 -6.118 1.00 0.00 C ATOM 61 CD1 ILE A 4 -5.015 -1.459 -3.244 1.00 0.00 C ATOM 0 H ILE A 4 -1.955 0.533 -5.239 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.911 2.145 -6.102 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.488 0.668 -4.836 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.067 -0.606 -3.575 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.186 0.466 -2.758 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -4.751 -1.440 -5.973 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.542 -0.022 -7.028 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.134 -0.736 -6.207 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.729 -1.892 -2.285 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.051 -1.122 -3.196 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -4.914 -2.212 -4.026 1.00 0.00 H new ATOM 73 N LEU A 5 -3.157 3.152 -3.176 1.00 0.00 N ATOM 74 CA LEU A 5 -3.474 4.117 -2.138 1.00 0.00 C ATOM 75 C LEU A 5 -3.935 5.468 -2.676 1.00 0.00 C ATOM 76 O LEU A 5 -4.897 6.057 -2.184 1.00 0.00 O ATOM 77 CB LEU A 5 -2.276 4.269 -1.174 1.00 0.00 C ATOM 78 CG LEU A 5 -1.821 2.943 -0.518 1.00 0.00 C ATOM 79 CD1 LEU A 5 -0.592 3.183 0.368 1.00 0.00 C ATOM 80 CD2 LEU A 5 -2.929 2.262 0.302 1.00 0.00 C ATOM 0 H LEU A 5 -2.194 2.818 -3.141 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.329 3.722 -1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.436 4.699 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.542 4.977 -0.390 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.568 2.266 -1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.282 2.242 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.223 3.578 -0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.842 3.900 1.150 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.546 1.338 0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.254 2.930 1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.775 2.035 -0.347 1.00 0.00 H new ATOM 92 N ALA A 6 -3.314 5.947 -3.772 1.00 0.00 N ATOM 93 CA ALA A 6 -3.783 7.100 -4.518 1.00 0.00 C ATOM 94 C ALA A 6 -5.175 6.894 -5.129 1.00 0.00 C ATOM 95 O ALA A 6 -6.053 7.753 -5.079 1.00 0.00 O ATOM 96 CB ALA A 6 -2.774 7.388 -5.647 1.00 0.00 C ATOM 0 H ALA A 6 -2.466 5.531 -4.157 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.862 7.936 -3.823 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.108 8.252 -6.221 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.795 7.595 -5.216 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.705 6.521 -6.304 1.00 0.00 H new ATOM 102 N SER A 7 -5.425 5.701 -5.697 1.00 0.00 N ATOM 103 CA SER A 7 -6.721 5.290 -6.210 1.00 0.00 C ATOM 104 C SER A 7 -7.799 5.167 -5.149 1.00 0.00 C ATOM 105 O SER A 7 -8.953 5.517 -5.368 1.00 0.00 O ATOM 106 CB SER A 7 -6.669 3.911 -6.924 1.00 0.00 C ATOM 107 OG SER A 7 -5.568 3.836 -7.829 1.00 0.00 O ATOM 0 H SER A 7 -4.706 4.986 -5.809 1.00 0.00 H new ATOM 0 HA SER A 7 -6.973 6.092 -6.903 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.586 3.118 -6.181 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.600 3.745 -7.466 1.00 0.00 H new ATOM 0 HG SER A 7 -5.560 2.957 -8.262 1.00 0.00 H new ATOM 113 N LEU A 8 -7.457 4.650 -3.957 1.00 0.00 N ATOM 114 CA LEU A 8 -8.330 4.595 -2.801 1.00 0.00 C ATOM 115 C LEU A 8 -8.706 5.957 -2.269 1.00 0.00 C ATOM 116 O LEU A 8 -9.862 6.181 -1.909 1.00 0.00 O ATOM 117 CB LEU A 8 -7.741 3.723 -1.664 1.00 0.00 C ATOM 118 CG LEU A 8 -7.690 2.211 -1.982 1.00 0.00 C ATOM 119 CD1 LEU A 8 -6.904 1.466 -0.895 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.089 1.588 -2.117 1.00 0.00 C ATOM 0 H LEU A 8 -6.536 4.250 -3.779 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.245 4.124 -3.161 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.732 4.070 -1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.335 3.873 -0.762 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.188 2.109 -2.944 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.876 0.402 -1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.887 1.855 -0.850 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.390 1.611 0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -8.994 0.525 -2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -9.636 1.715 -1.183 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -9.631 2.081 -2.924 1.00 0.00 H new ATOM 132 N ALA A 9 -7.757 6.913 -2.272 1.00 0.00 N ATOM 133 CA ALA A 9 -8.016 8.308 -1.982 1.00 0.00 C ATOM 134 C ALA A 9 -9.041 8.913 -2.931 1.00 0.00 C ATOM 135 O ALA A 9 -9.920 9.660 -2.514 1.00 0.00 O ATOM 136 CB ALA A 9 -6.702 9.112 -2.020 1.00 0.00 C ATOM 0 H ALA A 9 -6.778 6.719 -2.481 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.440 8.360 -0.979 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.910 10.159 -1.800 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.011 8.715 -1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.254 9.031 -3.011 1.00 0.00 H new ATOM 142 N ALA A 10 -8.984 8.560 -4.229 1.00 0.00 N ATOM 143 CA ALA A 10 -10.039 8.880 -5.167 1.00 0.00 C ATOM 144 C ALA A 10 -11.371 8.169 -4.951 1.00 0.00 C ATOM 145 O ALA A 10 -12.442 8.767 -4.972 1.00 0.00 O ATOM 146 CB ALA A 10 -9.563 8.508 -6.587 1.00 0.00 C ATOM 0 H ALA A 10 -8.203 8.048 -4.640 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.227 9.943 -5.017 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.347 8.743 -7.307 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.665 9.076 -6.830 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.340 7.442 -6.628 1.00 0.00 H new ATOM 152 N LYS A 11 -11.334 6.841 -4.761 1.00 0.00 N ATOM 153 CA LYS A 11 -12.517 6.010 -4.697 1.00 0.00 C ATOM 154 C LYS A 11 -13.332 6.162 -3.429 1.00 0.00 C ATOM 155 O LYS A 11 -14.563 6.189 -3.453 1.00 0.00 O ATOM 156 CB LYS A 11 -12.127 4.513 -4.897 1.00 0.00 C ATOM 157 CG LYS A 11 -13.308 3.518 -4.989 1.00 0.00 C ATOM 158 CD LYS A 11 -13.729 2.919 -3.632 1.00 0.00 C ATOM 159 CE LYS A 11 -15.163 2.379 -3.609 1.00 0.00 C ATOM 160 NZ LYS A 11 -15.619 2.255 -2.207 1.00 0.00 N ATOM 0 H LYS A 11 -10.464 6.320 -4.648 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.161 6.357 -5.505 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.534 4.430 -5.808 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.485 4.210 -4.070 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.165 4.026 -5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.035 2.707 -5.664 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.043 2.112 -3.374 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.627 3.683 -2.861 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -15.824 3.048 -4.160 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.206 1.409 -4.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.303 1.475 -2.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.803 2.060 -1.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.072 3.143 -1.909 1.00 0.00 H new ATOM 174 N PHE A 12 -12.669 6.231 -2.261 1.00 0.00 N ATOM 175 CA PHE A 12 -13.363 6.405 -0.999 1.00 0.00 C ATOM 176 C PHE A 12 -13.433 7.863 -0.647 1.00 0.00 C ATOM 177 O PHE A 12 -14.184 8.286 0.230 1.00 0.00 O ATOM 178 CB PHE A 12 -12.660 5.638 0.151 1.00 0.00 C ATOM 179 CG PHE A 12 -13.067 4.190 0.157 1.00 0.00 C ATOM 180 CD1 PHE A 12 -14.246 3.802 0.815 1.00 0.00 C ATOM 181 CD2 PHE A 12 -12.253 3.202 -0.419 1.00 0.00 C ATOM 182 CE1 PHE A 12 -14.591 2.448 0.926 1.00 0.00 C ATOM 183 CE2 PHE A 12 -12.600 1.846 -0.320 1.00 0.00 C ATOM 184 CZ PHE A 12 -13.765 1.469 0.361 1.00 0.00 C ATOM 0 H PHE A 12 -11.654 6.168 -2.178 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.368 6.000 -1.119 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -11.579 5.716 0.038 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -12.914 6.095 1.107 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -14.893 4.555 1.240 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -11.353 3.488 -0.942 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -15.493 2.160 1.447 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -11.969 1.093 -0.769 1.00 0.00 H new ATOM 0 HZ PHE A 12 -14.025 0.425 0.450 1.00 0.00 H new ATOM 194 N GLY A 13 -12.709 8.687 -1.411 1.00 0.00 N ATOM 195 CA GLY A 13 -12.839 10.114 -1.354 1.00 0.00 C ATOM 196 C GLY A 13 -13.235 10.707 -2.667 1.00 0.00 C ATOM 197 O GLY A 13 -12.406 11.388 -3.257 1.00 0.00 O ATOM 0 H GLY A 13 -12.016 8.362 -2.086 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.582 10.378 -0.601 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -11.892 10.549 -1.034 1.00 0.00 H new ATOM 201 N PRO A 14 -14.474 10.629 -3.156 1.00 0.00 N ATOM 202 CA PRO A 14 -14.966 11.574 -4.156 1.00 0.00 C ATOM 203 C PRO A 14 -14.969 12.969 -3.559 1.00 0.00 C ATOM 204 O PRO A 14 -14.755 13.950 -4.261 1.00 0.00 O ATOM 205 CB PRO A 14 -16.367 11.049 -4.508 1.00 0.00 C ATOM 206 CG PRO A 14 -16.819 10.279 -3.259 1.00 0.00 C ATOM 207 CD PRO A 14 -15.513 9.689 -2.724 1.00 0.00 C ATOM 0 HA PRO A 14 -14.355 11.647 -5.056 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.050 11.867 -4.738 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.339 10.401 -5.384 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.293 10.936 -2.530 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.542 9.501 -3.505 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.536 9.596 -1.638 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.336 8.691 -3.125 1.00 0.00 H new ATOM 215 N LYS A 15 -15.151 13.043 -2.226 1.00 0.00 N ATOM 216 CA LYS A 15 -14.898 14.203 -1.403 1.00 0.00 C ATOM 217 C LYS A 15 -13.442 14.669 -1.465 1.00 0.00 C ATOM 218 O LYS A 15 -13.166 15.854 -1.627 1.00 0.00 O ATOM 219 CB LYS A 15 -15.209 13.856 0.081 1.00 0.00 C ATOM 220 CG LYS A 15 -16.694 13.566 0.364 1.00 0.00 C ATOM 221 CD LYS A 15 -16.917 12.419 1.376 1.00 0.00 C ATOM 222 CE LYS A 15 -16.321 12.601 2.784 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.010 13.681 3.530 1.00 0.00 N ATOM 0 H LYS A 15 -15.495 12.249 -1.685 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.536 15.001 -1.783 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.619 12.986 0.370 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.886 14.684 0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -17.167 14.472 0.744 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -17.192 13.315 -0.573 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.991 12.264 1.481 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.503 11.506 0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -16.402 11.666 3.338 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -15.259 12.833 2.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.584 13.777 4.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -16.911 14.578 3.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -18.019 13.447 3.628 1.00 0.00 H new ATOM 237 N LEU A 16 -12.469 13.734 -1.360 1.00 0.00 N ATOM 238 CA LEU A 16 -11.055 14.043 -1.471 1.00 0.00 C ATOM 239 C LEU A 16 -10.673 14.454 -2.883 1.00 0.00 C ATOM 240 O LEU A 16 -9.993 15.454 -3.087 1.00 0.00 O ATOM 241 CB LEU A 16 -10.117 12.876 -1.059 1.00 0.00 C ATOM 242 CG LEU A 16 -9.886 12.688 0.458 1.00 0.00 C ATOM 243 CD1 LEU A 16 -11.151 12.374 1.271 1.00 0.00 C ATOM 244 CD2 LEU A 16 -8.842 11.581 0.676 1.00 0.00 C ATOM 0 H LEU A 16 -12.661 12.746 -1.195 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.914 14.868 -0.773 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.527 11.949 -1.460 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.149 13.030 -1.536 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.534 13.650 0.830 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.888 12.259 2.323 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.865 13.190 1.162 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.598 11.449 0.906 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.675 11.444 1.744 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.204 10.649 0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.905 11.864 0.196 1.00 0.00 H new ATOM 256 N PHE A 17 -11.127 13.715 -3.911 1.00 0.00 N ATOM 257 CA PHE A 17 -10.653 13.859 -5.273 1.00 0.00 C ATOM 258 C PHE A 17 -11.166 15.092 -5.994 1.00 0.00 C ATOM 259 O PHE A 17 -10.648 15.460 -7.045 1.00 0.00 O ATOM 260 CB PHE A 17 -10.917 12.579 -6.116 1.00 0.00 C ATOM 261 CG PHE A 17 -9.648 12.054 -6.746 1.00 0.00 C ATOM 262 CD1 PHE A 17 -9.616 11.696 -8.105 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.498 11.831 -5.963 1.00 0.00 C ATOM 264 CE1 PHE A 17 -8.466 11.128 -8.671 1.00 0.00 C ATOM 265 CE2 PHE A 17 -7.343 11.279 -6.526 1.00 0.00 C ATOM 266 CZ PHE A 17 -7.327 10.924 -7.879 1.00 0.00 C ATOM 0 H PHE A 17 -11.842 12.996 -3.804 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.577 14.001 -5.173 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.354 11.808 -5.481 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.646 12.800 -6.896 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.488 11.861 -8.721 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.509 12.090 -4.914 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.457 10.848 -9.714 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.464 11.127 -5.917 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.437 10.493 -8.314 1.00 0.00 H new HETATM 276 N ABA A 18 -12.156 15.806 -5.425 1.00 0.00 N HETATM 277 CA ABA A 18 -12.513 17.147 -5.861 1.00 0.00 C HETATM 278 C ABA A 18 -11.441 18.187 -5.524 1.00 0.00 C HETATM 279 O ABA A 18 -11.365 19.226 -6.175 1.00 0.00 O HETATM 280 CB ABA A 18 -13.875 17.597 -5.263 1.00 0.00 C HETATM 281 CG ABA A 18 -15.009 16.855 -5.934 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.886 15.783 -5.776 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -14.003 18.671 -5.398 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.890 17.406 -4.190 1.00 0.00 H new HETATM 0 HA ABA A 18 -12.596 17.091 -6.946 1.00 0.00 H new ATOM 287 N LEU A 19 -10.560 17.910 -4.541 1.00 0.00 N ATOM 288 CA LEU A 19 -9.364 18.695 -4.265 1.00 0.00 C ATOM 289 C LEU A 19 -8.158 17.957 -4.841 1.00 0.00 C ATOM 290 O LEU A 19 -7.464 18.465 -5.718 1.00 0.00 O ATOM 291 CB LEU A 19 -9.143 18.883 -2.742 1.00 0.00 C ATOM 292 CG LEU A 19 -10.050 19.930 -2.059 1.00 0.00 C ATOM 293 CD1 LEU A 19 -11.535 19.532 -2.001 1.00 0.00 C ATOM 294 CD2 LEU A 19 -9.526 20.189 -0.639 1.00 0.00 C ATOM 0 H LEU A 19 -10.673 17.116 -3.911 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.486 19.679 -4.719 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.294 17.922 -2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.104 19.166 -2.576 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.007 20.832 -2.670 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.104 20.320 -1.507 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.914 19.391 -3.013 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.641 18.603 -1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -10.159 20.927 -0.147 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.542 19.259 -0.070 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.504 20.564 -0.691 1.00 0.00 H new ATOM 306 N VAL A 20 -7.918 16.701 -4.387 1.00 0.00 N ATOM 307 CA VAL A 20 -6.695 15.914 -4.558 1.00 0.00 C ATOM 308 C VAL A 20 -6.282 15.709 -6.010 1.00 0.00 C ATOM 309 O VAL A 20 -5.104 15.762 -6.355 1.00 0.00 O ATOM 310 CB VAL A 20 -6.764 14.586 -3.802 1.00 0.00 C ATOM 311 CG1 VAL A 20 -5.548 13.681 -4.096 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.810 14.891 -2.291 1.00 0.00 C ATOM 0 H VAL A 20 -8.625 16.189 -3.860 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.904 16.518 -4.114 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.656 14.053 -4.130 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.643 12.751 -3.536 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.508 13.460 -5.163 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.633 14.192 -3.797 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.860 13.956 -1.732 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.913 15.439 -2.003 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.690 15.494 -2.068 1.00 0.00 H new ATOM 322 N THR A 21 -7.234 15.509 -6.937 1.00 0.00 N ATOM 323 CA THR A 21 -6.884 15.533 -8.356 1.00 0.00 C ATOM 324 C THR A 21 -7.997 16.213 -9.120 1.00 0.00 C ATOM 325 O THR A 21 -8.310 15.904 -10.270 1.00 0.00 O ATOM 326 CB THR A 21 -6.502 14.191 -8.973 1.00 0.00 C ATOM 327 OG1 THR A 21 -5.592 13.508 -8.126 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.753 14.341 -10.309 1.00 0.00 C ATOM 0 H THR A 21 -8.218 15.335 -6.734 1.00 0.00 H new ATOM 0 HA THR A 21 -5.958 16.103 -8.434 1.00 0.00 H new ATOM 0 HB THR A 21 -7.443 13.660 -9.116 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.010 12.688 -7.790 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.507 13.354 -10.701 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.385 14.868 -11.024 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.835 14.907 -10.150 1.00 0.00 H new ATOM 336 N LYS A 22 -8.633 17.187 -8.441 1.00 0.00 N ATOM 337 CA LYS A 22 -9.699 18.066 -8.889 1.00 0.00 C ATOM 338 C LYS A 22 -10.713 17.551 -9.915 1.00 0.00 C ATOM 339 O LYS A 22 -10.926 18.143 -10.978 1.00 0.00 O ATOM 340 CB LYS A 22 -9.149 19.463 -9.307 1.00 0.00 C ATOM 341 CG LYS A 22 -8.264 19.472 -10.576 1.00 0.00 C ATOM 342 CD LYS A 22 -8.247 20.808 -11.352 1.00 0.00 C ATOM 343 CE LYS A 22 -9.614 21.378 -11.781 1.00 0.00 C ATOM 344 NZ LYS A 22 -10.441 20.363 -12.476 1.00 0.00 N ATOM 0 H LYS A 22 -8.379 17.387 -7.473 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.308 18.130 -7.987 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.993 20.134 -9.468 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.571 19.871 -8.478 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.242 19.223 -10.290 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.608 18.684 -11.246 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.746 21.554 -10.734 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.638 20.674 -12.246 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.148 21.742 -10.903 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.461 22.234 -12.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.274 20.822 -12.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.879 19.912 -13.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.751 19.641 -11.794 1.00 0.00 H new ATOM 358 N LYS A 23 -11.424 16.457 -9.605 1.00 0.00 N ATOM 359 CA LYS A 23 -12.388 15.869 -10.524 1.00 0.00 C ATOM 360 C LYS A 23 -13.805 16.338 -10.242 1.00 0.00 C ATOM 361 O LYS A 23 -14.774 15.800 -10.762 1.00 0.00 O ATOM 362 CB LYS A 23 -12.280 14.320 -10.548 1.00 0.00 C ATOM 363 CG LYS A 23 -10.927 13.795 -11.088 1.00 0.00 C ATOM 364 CD LYS A 23 -10.658 14.180 -12.561 1.00 0.00 C ATOM 365 CE LYS A 23 -9.245 13.875 -13.080 1.00 0.00 C ATOM 366 NZ LYS A 23 -9.001 12.418 -13.131 1.00 0.00 N ATOM 0 H LYS A 23 -11.343 15.964 -8.716 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.137 16.224 -11.523 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.429 13.939 -9.538 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -13.086 13.919 -11.162 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.121 14.185 -10.466 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.905 12.709 -10.995 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.378 13.658 -13.191 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.846 15.247 -12.679 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.119 14.303 -14.074 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.506 14.348 -12.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.040 12.239 -13.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.099 12.016 -12.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.693 11.972 -13.767 1.00 0.00 H new HETATM 380 N ABA A 24 -13.941 17.414 -9.447 1.00 0.00 N HETATM 381 CA ABA A 24 -15.169 18.169 -9.310 1.00 0.00 C HETATM 382 C ABA A 24 -15.036 19.454 -10.113 1.00 0.00 C HETATM 383 O ABA A 24 -13.935 19.863 -10.503 1.00 0.00 O HETATM 384 CB ABA A 24 -15.475 18.519 -7.826 1.00 0.00 C HETATM 385 CG ABA A 24 -15.693 17.254 -7.024 1.00 0.00 C HETATM 0 HG2 ABA A 24 -16.534 16.700 -7.440 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -16.361 19.151 -7.769 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -14.649 19.089 -7.402 1.00 0.00 H new HETATM 0 HA ABA A 24 -15.992 17.558 -9.680 1.00 0.00 H new TER 391 ABA A 24