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+ -113:sc= 0.269 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= 0.849 (180deg=0.358) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 146:sc= 2 USER MOD Single : A 22 LYS NZ :NH3+ -170:sc= 2.49 (180deg=2.27) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.714 3.949 -8.716 1.00 0.00 N ATOM 2 CA PHE A 1 1.739 4.026 -7.712 1.00 0.00 C ATOM 3 C PHE A 1 1.066 3.915 -6.367 1.00 0.00 C ATOM 4 O PHE A 1 -0.157 4.017 -6.281 1.00 0.00 O ATOM 5 CB PHE A 1 2.560 5.335 -7.885 1.00 0.00 C ATOM 6 CG PHE A 1 3.815 5.330 -7.060 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.961 6.219 -5.984 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.838 4.408 -7.330 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.103 6.177 -5.176 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.985 4.364 -6.527 1.00 0.00 C ATOM 11 CZ PHE A 1 6.115 5.246 -5.446 1.00 0.00 C ATOM 0 H1 PHE A 1 0.826 3.069 -9.259 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.220 3.958 -8.260 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.794 4.764 -9.357 1.00 0.00 H new ATOM 0 HA PHE A 1 2.458 3.212 -7.805 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.819 5.464 -8.936 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.944 6.188 -7.601 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.185 6.942 -5.778 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.740 3.727 -8.163 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.204 6.861 -4.346 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.768 3.651 -6.741 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.995 5.208 -4.821 1.00 0.00 H new ATOM 21 N LEU A 2 1.863 3.641 -5.305 1.00 0.00 N ATOM 22 CA LEU A 2 1.391 3.111 -4.033 1.00 0.00 C ATOM 23 C LEU A 2 0.830 1.694 -4.202 1.00 0.00 C ATOM 24 O LEU A 2 0.718 1.185 -5.318 1.00 0.00 O ATOM 25 CB LEU A 2 0.404 4.054 -3.269 1.00 0.00 C ATOM 26 CG LEU A 2 1.055 5.016 -2.257 1.00 0.00 C ATOM 27 CD1 LEU A 2 1.916 6.087 -2.937 1.00 0.00 C ATOM 28 CD2 LEU A 2 -0.034 5.672 -1.393 1.00 0.00 C ATOM 0 H LEU A 2 2.872 3.791 -5.325 1.00 0.00 H new ATOM 0 HA LEU A 2 2.268 3.056 -3.388 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.148 4.644 -4.001 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.324 3.438 -2.742 1.00 0.00 H new ATOM 0 HG LEU A 2 1.722 4.429 -1.626 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.352 6.739 -2.180 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.713 5.607 -3.504 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.296 6.678 -3.611 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.429 6.352 -0.678 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.719 6.229 -2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.586 4.901 -0.855 1.00 0.00 H new ATOM 40 N PRO A 3 0.504 0.947 -3.157 1.00 0.00 N ATOM 41 CA PRO A 3 -0.541 -0.054 -3.270 1.00 0.00 C ATOM 42 C PRO A 3 -1.908 0.605 -3.453 1.00 0.00 C ATOM 43 O PRO A 3 -2.013 1.822 -3.576 1.00 0.00 O ATOM 44 CB PRO A 3 -0.434 -0.814 -1.935 1.00 0.00 C ATOM 45 CG PRO A 3 0.062 0.239 -0.944 1.00 0.00 C ATOM 46 CD PRO A 3 1.025 1.068 -1.792 1.00 0.00 C ATOM 0 HA PRO A 3 -0.431 -0.710 -4.133 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.397 -1.224 -1.632 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.260 -1.651 -2.008 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.756 0.843 -0.552 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.563 -0.214 -0.088 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.048 2.108 -1.466 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.045 0.689 -1.721 1.00 0.00 H new ATOM 54 N ILE A 4 -2.996 -0.180 -3.409 1.00 0.00 N ATOM 55 CA ILE A 4 -4.367 0.239 -3.673 1.00 0.00 C ATOM 56 C ILE A 4 -4.862 1.484 -2.958 1.00 0.00 C ATOM 57 O ILE A 4 -5.765 2.153 -3.440 1.00 0.00 O ATOM 58 CB ILE A 4 -5.371 -0.903 -3.484 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.370 -1.477 -2.044 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.071 -1.986 -4.546 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.468 -2.523 -1.807 1.00 0.00 C ATOM 0 H ILE A 4 -2.932 -1.171 -3.176 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.312 0.527 -4.723 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.380 -0.517 -3.625 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.399 -1.928 -1.841 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.497 -0.660 -1.334 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.774 -2.812 -4.432 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.174 -1.557 -5.543 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.054 -2.354 -4.413 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.411 -2.884 -0.780 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.445 -2.071 -1.979 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.329 -3.358 -2.493 1.00 0.00 H new ATOM 73 N LEU A 5 -4.326 1.805 -1.769 1.00 0.00 N ATOM 74 CA LEU A 5 -4.621 2.964 -0.944 1.00 0.00 C ATOM 75 C LEU A 5 -4.824 4.300 -1.657 1.00 0.00 C ATOM 76 O LEU A 5 -5.768 5.024 -1.350 1.00 0.00 O ATOM 77 CB LEU A 5 -3.528 3.101 0.146 1.00 0.00 C ATOM 78 CG LEU A 5 -3.236 1.802 0.940 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.132 2.052 1.977 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.479 1.225 1.635 1.00 0.00 C ATOM 0 H LEU A 5 -3.622 1.208 -1.336 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.605 2.755 -0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.605 3.437 -0.325 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.830 3.879 0.847 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.907 1.062 0.211 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.936 1.132 2.528 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.222 2.372 1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.453 2.829 2.670 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.207 0.317 2.173 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.876 1.958 2.338 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.237 0.990 0.888 1.00 0.00 H new ATOM 92 N ALA A 6 -3.992 4.645 -2.664 1.00 0.00 N ATOM 93 CA ALA A 6 -4.195 5.829 -3.488 1.00 0.00 C ATOM 94 C ALA A 6 -5.513 5.797 -4.280 1.00 0.00 C ATOM 95 O ALA A 6 -6.279 6.758 -4.336 1.00 0.00 O ATOM 96 CB ALA A 6 -3.011 5.949 -4.467 1.00 0.00 C ATOM 0 H ALA A 6 -3.166 4.103 -2.918 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.253 6.690 -2.822 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.145 6.831 -5.094 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.082 6.041 -3.905 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.968 5.060 -5.096 1.00 0.00 H new ATOM 102 N SER A 7 -5.843 4.643 -4.879 1.00 0.00 N ATOM 103 CA SER A 7 -7.119 4.379 -5.521 1.00 0.00 C ATOM 104 C SER A 7 -8.279 4.237 -4.549 1.00 0.00 C ATOM 105 O SER A 7 -9.421 4.559 -4.860 1.00 0.00 O ATOM 106 CB SER A 7 -7.101 3.060 -6.340 1.00 0.00 C ATOM 107 OG SER A 7 -5.976 3.016 -7.215 1.00 0.00 O ATOM 0 H SER A 7 -5.203 3.850 -4.926 1.00 0.00 H new ATOM 0 HA SER A 7 -7.265 5.252 -6.157 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.072 2.207 -5.662 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.020 2.975 -6.920 1.00 0.00 H new ATOM 0 HG SER A 7 -5.986 2.175 -7.718 1.00 0.00 H new ATOM 113 N LEU A 8 -8.049 3.734 -3.325 1.00 0.00 N ATOM 114 CA LEU A 8 -9.054 3.728 -2.277 1.00 0.00 C ATOM 115 C LEU A 8 -9.422 5.109 -1.791 1.00 0.00 C ATOM 116 O LEU A 8 -10.595 5.389 -1.540 1.00 0.00 O ATOM 117 CB LEU A 8 -8.688 2.835 -1.068 1.00 0.00 C ATOM 118 CG LEU A 8 -8.622 1.323 -1.378 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.230 0.554 -0.110 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.951 0.768 -1.922 1.00 0.00 C ATOM 0 H LEU A 8 -7.158 3.323 -3.045 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.927 3.293 -2.763 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.722 3.154 -0.677 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.421 2.998 -0.278 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.871 1.188 -2.156 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.184 -0.512 -0.331 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.254 0.895 0.236 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.973 0.732 0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.845 -0.298 -2.122 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.739 0.923 -1.185 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.211 1.286 -2.845 1.00 0.00 H new ATOM 132 N ALA A 9 -8.434 6.024 -1.724 1.00 0.00 N ATOM 133 CA ALA A 9 -8.659 7.438 -1.521 1.00 0.00 C ATOM 134 C ALA A 9 -9.551 8.020 -2.604 1.00 0.00 C ATOM 135 O ALA A 9 -10.445 8.808 -2.321 1.00 0.00 O ATOM 136 CB ALA A 9 -7.321 8.198 -1.443 1.00 0.00 C ATOM 0 H ALA A 9 -7.448 5.780 -1.813 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.177 7.558 -0.569 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.514 9.260 -1.290 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.732 7.813 -0.611 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.769 8.060 -2.373 1.00 0.00 H new ATOM 142 N ALA A 10 -9.378 7.585 -3.866 1.00 0.00 N ATOM 143 CA ALA A 10 -10.303 7.909 -4.930 1.00 0.00 C ATOM 144 C ALA A 10 -11.716 7.373 -4.772 1.00 0.00 C ATOM 145 O ALA A 10 -12.710 8.071 -4.954 1.00 0.00 O ATOM 146 CB ALA A 10 -9.792 7.318 -6.266 1.00 0.00 C ATOM 0 H ALA A 10 -8.593 7.003 -4.160 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.348 8.998 -4.903 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.492 7.565 -7.064 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.813 7.738 -6.499 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.710 6.235 -6.177 1.00 0.00 H new ATOM 152 N LYS A 11 -11.832 6.076 -4.454 1.00 0.00 N ATOM 153 CA LYS A 11 -13.096 5.379 -4.461 1.00 0.00 C ATOM 154 C LYS A 11 -13.973 5.666 -3.260 1.00 0.00 C ATOM 155 O LYS A 11 -15.189 5.821 -3.370 1.00 0.00 O ATOM 156 CB LYS A 11 -12.839 3.849 -4.595 1.00 0.00 C ATOM 157 CG LYS A 11 -14.100 2.976 -4.778 1.00 0.00 C ATOM 158 CD LYS A 11 -14.703 2.464 -3.455 1.00 0.00 C ATOM 159 CE LYS A 11 -16.134 1.940 -3.594 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.732 1.789 -2.249 1.00 0.00 N ATOM 0 H LYS A 11 -11.040 5.492 -4.186 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.653 5.753 -5.320 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.177 3.683 -5.445 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.308 3.508 -3.706 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.856 3.554 -5.311 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.850 2.121 -5.407 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.071 1.668 -3.062 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.691 3.272 -2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.729 2.629 -4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.134 0.982 -4.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.363 0.963 -2.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.977 1.655 -1.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.277 2.643 -2.013 1.00 0.00 H new ATOM 174 N PHE A 12 -13.382 5.721 -2.054 1.00 0.00 N ATOM 175 CA PHE A 12 -14.129 5.997 -0.842 1.00 0.00 C ATOM 176 C PHE A 12 -14.065 7.463 -0.516 1.00 0.00 C ATOM 177 O PHE A 12 -14.768 7.981 0.351 1.00 0.00 O ATOM 178 CB PHE A 12 -13.573 5.184 0.354 1.00 0.00 C ATOM 179 CG PHE A 12 -14.081 3.768 0.319 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.347 3.467 0.851 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.284 2.722 -0.172 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.798 2.141 0.921 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.733 1.394 -0.111 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.988 1.103 0.441 1.00 0.00 C ATOM 0 H PHE A 12 -12.383 5.575 -1.906 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.164 5.703 -1.015 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.483 5.185 0.325 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.868 5.658 1.290 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.979 4.266 1.210 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.317 2.941 -0.600 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.767 1.920 1.344 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.111 0.596 -0.489 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.330 0.080 0.496 1.00 0.00 H new ATOM 194 N GLY A 13 -13.271 8.199 -1.294 1.00 0.00 N ATOM 195 CA GLY A 13 -13.344 9.627 -1.334 1.00 0.00 C ATOM 196 C GLY A 13 -13.606 10.101 -2.720 1.00 0.00 C ATOM 197 O GLY A 13 -12.669 10.581 -3.344 1.00 0.00 O ATOM 0 H GLY A 13 -12.562 7.802 -1.910 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.135 9.975 -0.670 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.410 10.054 -0.968 1.00 0.00 H new ATOM 201 N PRO A 14 -14.823 10.120 -3.255 1.00 0.00 N ATOM 202 CA PRO A 14 -15.114 10.873 -4.471 1.00 0.00 C ATOM 203 C PRO A 14 -14.855 12.347 -4.233 1.00 0.00 C ATOM 204 O PRO A 14 -14.354 13.036 -5.116 1.00 0.00 O ATOM 205 CB PRO A 14 -16.583 10.538 -4.784 1.00 0.00 C ATOM 206 CG PRO A 14 -17.178 10.088 -3.442 1.00 0.00 C ATOM 207 CD PRO A 14 -15.997 9.400 -2.755 1.00 0.00 C ATOM 0 HA PRO A 14 -14.483 10.615 -5.321 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.111 11.406 -5.179 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.658 9.750 -5.534 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.547 10.933 -2.860 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.017 9.406 -3.581 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.073 9.467 -1.670 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.952 8.340 -3.007 1.00 0.00 H new ATOM 215 N LYS A 15 -15.120 12.828 -3.001 1.00 0.00 N ATOM 216 CA LYS A 15 -14.645 14.110 -2.531 1.00 0.00 C ATOM 217 C LYS A 15 -13.121 14.223 -2.424 1.00 0.00 C ATOM 218 O LYS A 15 -12.553 15.263 -2.738 1.00 0.00 O ATOM 219 CB LYS A 15 -15.372 14.629 -1.253 1.00 0.00 C ATOM 220 CG LYS A 15 -15.028 14.024 0.130 1.00 0.00 C ATOM 221 CD LYS A 15 -15.549 12.593 0.364 1.00 0.00 C ATOM 222 CE LYS A 15 -15.785 12.208 1.840 1.00 0.00 C ATOM 223 NZ LYS A 15 -14.537 12.249 2.641 1.00 0.00 N ATOM 0 H LYS A 15 -15.675 12.320 -2.312 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.929 14.792 -3.333 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -15.193 15.702 -1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -16.442 14.492 -1.410 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -13.945 14.024 0.250 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.435 14.674 0.905 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.486 12.472 -0.180 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.837 11.890 -0.068 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -16.517 12.887 2.277 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -16.212 11.206 1.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -14.747 11.983 3.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.846 11.582 2.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -14.142 13.211 2.619 1.00 0.00 H new ATOM 237 N LEU A 16 -12.398 13.154 -2.010 1.00 0.00 N ATOM 238 CA LEU A 16 -10.941 13.148 -2.033 1.00 0.00 C ATOM 239 C LEU A 16 -10.377 13.162 -3.446 1.00 0.00 C ATOM 240 O LEU A 16 -9.481 13.939 -3.728 1.00 0.00 O ATOM 241 CB LEU A 16 -10.254 11.993 -1.259 1.00 0.00 C ATOM 242 CG LEU A 16 -10.142 12.166 0.272 1.00 0.00 C ATOM 243 CD1 LEU A 16 -11.490 12.189 1.004 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.263 11.046 0.851 1.00 0.00 C ATOM 0 H LEU A 16 -12.814 12.291 -1.659 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.705 14.074 -1.509 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.803 11.073 -1.460 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.250 11.860 -1.663 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.692 13.145 0.435 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -11.321 12.314 2.074 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -12.092 13.019 0.632 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.016 11.251 0.827 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.184 11.168 1.931 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.712 10.078 0.627 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.269 11.097 0.406 1.00 0.00 H new ATOM 256 N PHE A 17 -10.875 12.357 -4.403 1.00 0.00 N ATOM 257 CA PHE A 17 -10.376 12.415 -5.771 1.00 0.00 C ATOM 258 C PHE A 17 -10.734 13.692 -6.505 1.00 0.00 C ATOM 259 O PHE A 17 -9.961 14.178 -7.324 1.00 0.00 O ATOM 260 CB PHE A 17 -10.772 11.189 -6.638 1.00 0.00 C ATOM 261 CG PHE A 17 -9.548 10.520 -7.235 1.00 0.00 C ATOM 262 CD1 PHE A 17 -9.533 10.133 -8.586 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.430 10.200 -6.436 1.00 0.00 C ATOM 264 CE1 PHE A 17 -8.439 9.438 -9.124 1.00 0.00 C ATOM 265 CE2 PHE A 17 -7.341 9.493 -6.967 1.00 0.00 C ATOM 266 CZ PHE A 17 -7.345 9.115 -8.313 1.00 0.00 C ATOM 0 H PHE A 17 -11.613 11.670 -4.248 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.294 12.398 -5.636 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.321 10.471 -6.028 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.442 11.507 -7.437 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.375 10.374 -9.219 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.412 10.504 -5.400 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.441 9.152 -10.165 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.501 9.241 -6.337 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.506 8.575 -8.726 1.00 0.00 H new HETATM 276 N ABA A 18 -11.906 14.292 -6.229 1.00 0.00 N HETATM 277 CA ABA A 18 -12.222 15.629 -6.702 1.00 0.00 C HETATM 278 C ABA A 18 -11.341 16.721 -6.114 1.00 0.00 C HETATM 279 O ABA A 18 -11.069 17.703 -6.801 1.00 0.00 O HETATM 280 CB ABA A 18 -13.716 15.996 -6.506 1.00 0.00 C HETATM 281 CG ABA A 18 -14.551 15.316 -7.567 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.431 14.236 -7.487 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.846 17.077 -6.565 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -14.049 15.688 -5.515 1.00 0.00 H new HETATM 0 HA ABA A 18 -12.010 15.585 -7.770 1.00 0.00 H new ATOM 287 N LEU A 19 -10.872 16.583 -4.855 1.00 0.00 N ATOM 288 CA LEU A 19 -10.005 17.575 -4.244 1.00 0.00 C ATOM 289 C LEU A 19 -8.515 17.265 -4.376 1.00 0.00 C ATOM 290 O LEU A 19 -7.785 17.985 -5.050 1.00 0.00 O ATOM 291 CB LEU A 19 -10.351 17.760 -2.745 1.00 0.00 C ATOM 292 CG LEU A 19 -9.503 18.815 -1.994 1.00 0.00 C ATOM 293 CD1 LEU A 19 -9.597 20.214 -2.627 1.00 0.00 C ATOM 294 CD2 LEU A 19 -9.914 18.878 -0.516 1.00 0.00 C ATOM 0 H LEU A 19 -11.088 15.788 -4.253 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.191 18.496 -4.797 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -11.402 18.038 -2.664 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -10.235 16.800 -2.242 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.464 18.496 -2.072 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.983 20.912 -2.059 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -9.241 20.172 -3.656 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.634 20.550 -2.615 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.309 19.624 -0.002 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.967 19.151 -0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.759 17.903 -0.053 1.00 0.00 H new ATOM 306 N VAL A 20 -8.029 16.176 -3.747 1.00 0.00 N ATOM 307 CA VAL A 20 -6.626 15.804 -3.607 1.00 0.00 C ATOM 308 C VAL A 20 -5.982 15.497 -4.943 1.00 0.00 C ATOM 309 O VAL A 20 -4.911 15.998 -5.275 1.00 0.00 O ATOM 310 CB VAL A 20 -6.449 14.602 -2.676 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.955 14.240 -2.523 1.00 0.00 C ATOM 312 CG2 VAL A 20 -7.058 14.938 -1.301 1.00 0.00 C ATOM 0 H VAL A 20 -8.649 15.500 -3.301 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.128 16.670 -3.170 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.960 13.740 -3.105 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.855 13.383 -1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.539 13.991 -3.499 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.416 15.090 -2.105 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.936 14.087 -0.631 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.550 15.806 -0.881 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -8.119 15.159 -1.417 1.00 0.00 H new ATOM 322 N THR A 21 -6.665 14.693 -5.775 1.00 0.00 N ATOM 323 CA THR A 21 -6.129 14.276 -7.068 1.00 0.00 C ATOM 324 C THR A 21 -6.782 15.079 -8.179 1.00 0.00 C ATOM 325 O THR A 21 -6.539 14.892 -9.369 1.00 0.00 O ATOM 326 CB THR A 21 -6.303 12.791 -7.338 1.00 0.00 C ATOM 327 OG1 THR A 21 -5.976 12.067 -6.164 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.332 12.283 -8.416 1.00 0.00 C ATOM 0 H THR A 21 -7.592 14.321 -5.568 1.00 0.00 H new ATOM 0 HA THR A 21 -5.056 14.468 -7.040 1.00 0.00 H new ATOM 0 HB THR A 21 -7.334 12.647 -7.660 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.544 11.271 -6.102 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.492 11.217 -8.576 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.509 12.821 -9.348 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.306 12.451 -8.090 1.00 0.00 H new ATOM 336 N LYS A 22 -7.650 16.030 -7.789 1.00 0.00 N ATOM 337 CA LYS A 22 -8.327 16.996 -8.627 1.00 0.00 C ATOM 338 C LYS A 22 -8.980 16.472 -9.911 1.00 0.00 C ATOM 339 O LYS A 22 -8.833 17.039 -10.995 1.00 0.00 O ATOM 340 CB LYS A 22 -7.412 18.223 -8.908 1.00 0.00 C ATOM 341 CG LYS A 22 -8.041 19.599 -8.594 1.00 0.00 C ATOM 342 CD LYS A 22 -9.272 20.039 -9.418 1.00 0.00 C ATOM 343 CE LYS A 22 -8.980 20.472 -10.866 1.00 0.00 C ATOM 344 NZ LYS A 22 -9.482 19.475 -11.833 1.00 0.00 N ATOM 0 H LYS A 22 -7.904 16.138 -6.807 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.186 17.297 -8.028 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.499 18.117 -8.322 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.121 18.206 -9.958 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.324 19.604 -7.542 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.267 20.356 -8.719 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.986 19.215 -9.440 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.757 20.867 -8.900 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.446 21.438 -11.061 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.906 20.604 -11.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.127 19.704 -12.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.152 18.528 -11.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.522 19.490 -11.839 1.00 0.00 H new ATOM 358 N LYS A 23 -9.770 15.389 -9.838 1.00 0.00 N ATOM 359 CA LYS A 23 -10.372 14.793 -11.022 1.00 0.00 C ATOM 360 C LYS A 23 -11.772 15.314 -11.292 1.00 0.00 C ATOM 361 O LYS A 23 -12.383 14.961 -12.296 1.00 0.00 O ATOM 362 CB LYS A 23 -10.382 13.249 -10.903 1.00 0.00 C ATOM 363 CG LYS A 23 -9.017 12.623 -11.250 1.00 0.00 C ATOM 364 CD LYS A 23 -8.987 11.875 -12.603 1.00 0.00 C ATOM 365 CE LYS A 23 -9.181 12.767 -13.840 1.00 0.00 C ATOM 366 NZ LYS A 23 -9.103 11.965 -15.088 1.00 0.00 N ATOM 0 H LYS A 23 -10.002 14.914 -8.966 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.757 15.085 -11.873 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.660 12.968 -9.887 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.145 12.841 -11.567 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.263 13.410 -11.266 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.737 11.929 -10.458 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.033 11.356 -12.693 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.766 11.112 -12.597 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.148 13.268 -13.784 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.419 13.546 -13.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.237 12.588 -15.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.171 11.507 -15.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.846 11.238 -15.080 1.00 0.00 H new HETATM 380 N ABA A 24 -12.285 16.222 -10.440 1.00 0.00 N HETATM 381 CA ABA A 24 -13.532 16.928 -10.680 1.00 0.00 C HETATM 382 C ABA A 24 -13.251 18.288 -11.308 1.00 0.00 C HETATM 383 O ABA A 24 -12.099 18.733 -11.435 1.00 0.00 O HETATM 384 CB ABA A 24 -14.350 17.135 -9.369 1.00 0.00 C HETATM 385 CG ABA A 24 -14.811 15.810 -8.795 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.443 15.299 -9.521 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.215 17.767 -9.573 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.738 17.659 -8.635 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.123 16.313 -11.358 1.00 0.00 H new TER 391 ABA A 24