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+ -161:sc= 0.0124 (180deg=-0.325) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -154:sc= 0.921 (180deg=0.548) USER MOD Single : A 15 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.131) USER MOD Single : A 21 THR OG1 : rot -133:sc= 1.31 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.981 3.410 -6.840 1.00 0.00 N ATOM 2 CA PHE A 1 4.438 4.066 -5.638 1.00 0.00 C ATOM 3 C PHE A 1 3.513 3.784 -4.478 1.00 0.00 C ATOM 4 O PHE A 1 3.854 3.970 -3.312 1.00 0.00 O ATOM 5 CB PHE A 1 4.660 5.589 -5.874 1.00 0.00 C ATOM 6 CG PHE A 1 3.398 6.347 -6.221 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.976 6.495 -7.555 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.643 6.950 -5.201 1.00 0.00 C ATOM 9 CE1 PHE A 1 1.815 7.219 -7.859 1.00 0.00 C ATOM 10 CE2 PHE A 1 1.486 7.678 -5.502 1.00 0.00 C ATOM 11 CZ PHE A 1 1.070 7.811 -6.831 1.00 0.00 C ATOM 0 H1 PHE A 1 4.766 3.343 -7.519 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.642 2.455 -6.607 1.00 0.00 H new ATOM 0 H3 PHE A 1 3.205 3.959 -7.262 1.00 0.00 H new ATOM 0 HA PHE A 1 5.409 3.650 -5.371 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.099 6.025 -4.977 1.00 0.00 H new ATOM 0 HB3 PHE A 1 5.383 5.720 -6.679 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.552 6.047 -8.351 1.00 0.00 H new ATOM 0 HD2 PHE A 1 2.959 6.851 -4.173 1.00 0.00 H new ATOM 0 HE1 PHE A 1 1.495 7.320 -8.885 1.00 0.00 H new ATOM 0 HE2 PHE A 1 0.915 8.137 -4.709 1.00 0.00 H new ATOM 0 HZ PHE A 1 0.175 8.369 -7.064 1.00 0.00 H new ATOM 21 N LEU A 2 2.322 3.272 -4.800 1.00 0.00 N ATOM 22 CA LEU A 2 1.308 2.864 -3.871 1.00 0.00 C ATOM 23 C LEU A 2 0.590 1.761 -4.601 1.00 0.00 C ATOM 24 O LEU A 2 0.666 1.698 -5.829 1.00 0.00 O ATOM 25 CB LEU A 2 0.249 3.975 -3.595 1.00 0.00 C ATOM 26 CG LEU A 2 0.652 5.012 -2.532 1.00 0.00 C ATOM 27 CD1 LEU A 2 -0.375 6.152 -2.497 1.00 0.00 C ATOM 28 CD2 LEU A 2 0.789 4.381 -1.138 1.00 0.00 C ATOM 0 H LEU A 2 2.041 3.131 -5.770 1.00 0.00 H new ATOM 0 HA LEU A 2 1.758 2.600 -2.914 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.041 4.497 -4.529 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.681 3.499 -3.282 1.00 0.00 H new ATOM 0 HG LEU A 2 1.629 5.409 -2.810 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.083 6.882 -1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.415 6.636 -3.473 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -1.357 5.749 -2.251 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.075 5.148 -0.418 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.164 3.942 -0.842 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.554 3.605 -1.164 1.00 0.00 H new ATOM 40 N PRO A 3 -0.142 0.903 -3.919 1.00 0.00 N ATOM 41 CA PRO A 3 -1.018 -0.019 -4.597 1.00 0.00 C ATOM 42 C PRO A 3 -2.414 0.577 -4.554 1.00 0.00 C ATOM 43 O PRO A 3 -2.587 1.781 -4.733 1.00 0.00 O ATOM 44 CB PRO A 3 -0.865 -1.271 -3.705 1.00 0.00 C ATOM 45 CG PRO A 3 -0.736 -0.717 -2.281 1.00 0.00 C ATOM 46 CD PRO A 3 0.050 0.579 -2.500 1.00 0.00 C ATOM 0 HA PRO A 3 -0.811 -0.235 -5.645 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.727 -1.931 -3.797 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.013 -1.853 -3.985 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.710 -0.530 -1.829 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.207 -1.407 -1.624 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.320 1.379 -1.859 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.106 0.445 -2.265 1.00 0.00 H new ATOM 54 N ILE A 4 -3.429 -0.243 -4.239 1.00 0.00 N ATOM 55 CA ILE A 4 -4.830 0.104 -4.116 1.00 0.00 C ATOM 56 C ILE A 4 -5.167 1.311 -3.272 1.00 0.00 C ATOM 57 O ILE A 4 -6.196 1.933 -3.483 1.00 0.00 O ATOM 58 CB ILE A 4 -5.699 -1.089 -3.710 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.334 -1.668 -2.320 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.604 -2.153 -4.828 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.294 -2.770 -1.855 1.00 0.00 C ATOM 0 H ILE A 4 -3.267 -1.233 -4.053 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.073 0.407 -5.134 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.730 -0.752 -3.601 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.321 -2.068 -2.355 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.333 -0.862 -1.586 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.216 -3.015 -4.563 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.963 -1.729 -5.766 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.567 -2.466 -4.945 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.984 -3.133 -0.875 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.305 -2.368 -1.789 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.277 -3.593 -2.570 1.00 0.00 H new ATOM 73 N LEU A 5 -4.354 1.661 -2.260 1.00 0.00 N ATOM 74 CA LEU A 5 -4.596 2.758 -1.340 1.00 0.00 C ATOM 75 C LEU A 5 -4.854 4.111 -1.993 1.00 0.00 C ATOM 76 O LEU A 5 -5.744 4.849 -1.575 1.00 0.00 O ATOM 77 CB LEU A 5 -3.428 2.859 -0.331 1.00 0.00 C ATOM 78 CG LEU A 5 -3.109 1.542 0.416 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.911 1.739 1.353 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.309 1.003 1.211 1.00 0.00 C ATOM 0 H LEU A 5 -3.485 1.164 -2.064 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.529 2.513 -0.832 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.534 3.187 -0.861 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.664 3.630 0.403 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.866 0.800 -0.345 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.698 0.805 1.872 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.039 2.038 0.771 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.144 2.515 2.083 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.026 0.078 1.714 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.615 1.741 1.953 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.138 0.807 0.531 1.00 0.00 H new ATOM 92 N ALA A 6 -4.137 4.441 -3.087 1.00 0.00 N ATOM 93 CA ALA A 6 -4.436 5.605 -3.903 1.00 0.00 C ATOM 94 C ALA A 6 -5.831 5.542 -4.539 1.00 0.00 C ATOM 95 O ALA A 6 -6.609 6.493 -4.518 1.00 0.00 O ATOM 96 CB ALA A 6 -3.376 5.696 -5.020 1.00 0.00 C ATOM 0 H ALA A 6 -3.338 3.900 -3.418 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.418 6.483 -3.257 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.581 6.564 -5.646 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.386 5.795 -4.575 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.411 4.793 -5.629 1.00 0.00 H new ATOM 102 N SER A 7 -6.208 4.373 -5.083 1.00 0.00 N ATOM 103 CA SER A 7 -7.527 4.101 -5.629 1.00 0.00 C ATOM 104 C SER A 7 -8.640 4.059 -4.596 1.00 0.00 C ATOM 105 O SER A 7 -9.773 4.451 -4.853 1.00 0.00 O ATOM 106 CB SER A 7 -7.591 2.737 -6.370 1.00 0.00 C ATOM 107 OG SER A 7 -6.502 2.593 -7.281 1.00 0.00 O ATOM 0 H SER A 7 -5.577 3.575 -5.152 1.00 0.00 H new ATOM 0 HA SER A 7 -7.683 4.941 -6.306 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.571 1.924 -5.644 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.534 2.658 -6.911 1.00 0.00 H new ATOM 0 HG SER A 7 -6.566 1.725 -7.732 1.00 0.00 H new ATOM 113 N LEU A 8 -8.369 3.556 -3.381 1.00 0.00 N ATOM 114 CA LEU A 8 -9.285 3.608 -2.259 1.00 0.00 C ATOM 115 C LEU A 8 -9.559 5.010 -1.774 1.00 0.00 C ATOM 116 O LEU A 8 -10.706 5.357 -1.490 1.00 0.00 O ATOM 117 CB LEU A 8 -8.828 2.719 -1.077 1.00 0.00 C ATOM 118 CG LEU A 8 -8.866 1.199 -1.362 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.278 0.429 -0.172 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.285 0.680 -1.653 1.00 0.00 C ATOM 0 H LEU A 8 -7.486 3.095 -3.160 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.221 3.207 -2.649 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.811 2.998 -0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.461 2.930 -0.215 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.268 1.032 -2.258 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.308 -0.641 -0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.245 0.739 -0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.862 0.641 0.723 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.248 -0.392 -1.845 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.926 0.872 -0.793 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.687 1.192 -2.527 1.00 0.00 H new ATOM 132 N ALA A 9 -8.519 5.870 -1.751 1.00 0.00 N ATOM 133 CA ALA A 9 -8.662 7.295 -1.543 1.00 0.00 C ATOM 134 C ALA A 9 -9.565 7.919 -2.592 1.00 0.00 C ATOM 135 O ALA A 9 -10.403 8.754 -2.276 1.00 0.00 O ATOM 136 CB ALA A 9 -7.284 7.986 -1.521 1.00 0.00 C ATOM 0 H ALA A 9 -7.552 5.573 -1.880 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.133 7.444 -0.571 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.416 9.056 -1.363 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.682 7.572 -0.712 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.778 7.819 -2.472 1.00 0.00 H new ATOM 142 N ALA A 10 -9.463 7.479 -3.859 1.00 0.00 N ATOM 143 CA ALA A 10 -10.403 7.861 -4.890 1.00 0.00 C ATOM 144 C ALA A 10 -11.838 7.386 -4.734 1.00 0.00 C ATOM 145 O ALA A 10 -12.795 8.139 -4.886 1.00 0.00 O ATOM 146 CB ALA A 10 -9.921 7.315 -6.252 1.00 0.00 C ATOM 0 H ALA A 10 -8.725 6.852 -4.181 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.424 8.948 -4.812 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.628 7.602 -7.030 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.940 7.729 -6.483 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.854 6.228 -6.205 1.00 0.00 H new ATOM 152 N LYS A 11 -12.024 6.088 -4.456 1.00 0.00 N ATOM 153 CA LYS A 11 -13.329 5.472 -4.461 1.00 0.00 C ATOM 154 C LYS A 11 -14.157 5.769 -3.231 1.00 0.00 C ATOM 155 O LYS A 11 -15.361 6.015 -3.309 1.00 0.00 O ATOM 156 CB LYS A 11 -13.175 3.932 -4.650 1.00 0.00 C ATOM 157 CG LYS A 11 -14.484 3.133 -4.859 1.00 0.00 C ATOM 158 CD LYS A 11 -15.151 2.659 -3.550 1.00 0.00 C ATOM 159 CE LYS A 11 -16.542 2.044 -3.729 1.00 0.00 C ATOM 160 NZ LYS A 11 -17.209 1.968 -2.409 1.00 0.00 N ATOM 0 H LYS A 11 -11.265 5.448 -4.223 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.876 5.910 -5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.526 3.756 -5.508 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.664 3.529 -3.775 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.191 3.753 -5.410 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.271 2.263 -5.481 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.502 1.925 -3.072 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.228 3.507 -2.869 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.135 2.648 -4.416 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.460 1.049 -4.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.910 1.200 -2.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.500 1.781 -1.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.687 2.870 -2.209 1.00 0.00 H new ATOM 174 N PHE A 12 -13.540 5.726 -2.038 1.00 0.00 N ATOM 175 CA PHE A 12 -14.253 5.987 -0.803 1.00 0.00 C ATOM 176 C PHE A 12 -14.096 7.428 -0.411 1.00 0.00 C ATOM 177 O PHE A 12 -14.788 7.956 0.457 1.00 0.00 O ATOM 178 CB PHE A 12 -13.739 5.077 0.339 1.00 0.00 C ATOM 179 CG PHE A 12 -14.325 3.696 0.218 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.619 3.443 0.709 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.578 2.628 -0.306 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.142 2.143 0.714 1.00 0.00 C ATOM 183 CE2 PHE A 12 -14.100 1.326 -0.310 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.379 1.082 0.209 1.00 0.00 C ATOM 0 H PHE A 12 -12.550 5.512 -1.916 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.308 5.769 -0.970 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.651 5.021 0.305 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.006 5.508 1.304 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.216 4.260 1.086 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.593 2.811 -0.709 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.131 1.959 1.106 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.516 0.512 -0.713 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.776 0.078 0.220 1.00 0.00 H new ATOM 194 N GLY A 13 -13.233 8.138 -1.141 1.00 0.00 N ATOM 195 CA GLY A 13 -13.238 9.570 -1.161 1.00 0.00 C ATOM 196 C GLY A 13 -13.538 10.089 -2.527 1.00 0.00 C ATOM 197 O GLY A 13 -12.606 10.570 -3.161 1.00 0.00 O ATOM 0 H GLY A 13 -12.515 7.717 -1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.981 9.944 -0.456 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.269 9.944 -0.832 1.00 0.00 H new ATOM 201 N PRO A 14 -14.765 10.143 -3.042 1.00 0.00 N ATOM 202 CA PRO A 14 -15.046 10.889 -4.265 1.00 0.00 C ATOM 203 C PRO A 14 -14.754 12.355 -4.036 1.00 0.00 C ATOM 204 O PRO A 14 -14.202 13.018 -4.907 1.00 0.00 O ATOM 205 CB PRO A 14 -16.525 10.591 -4.561 1.00 0.00 C ATOM 206 CG PRO A 14 -17.126 10.200 -3.204 1.00 0.00 C ATOM 207 CD PRO A 14 -15.963 9.496 -2.501 1.00 0.00 C ATOM 0 HA PRO A 14 -14.429 10.606 -5.118 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.028 11.463 -4.980 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.628 9.784 -5.287 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.465 11.073 -2.647 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.986 9.541 -3.319 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.023 9.613 -1.419 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.964 8.426 -2.707 1.00 0.00 H new ATOM 215 N LYS A 15 -15.036 12.852 -2.815 1.00 0.00 N ATOM 216 CA LYS A 15 -14.555 14.132 -2.348 1.00 0.00 C ATOM 217 C LYS A 15 -13.032 14.214 -2.232 1.00 0.00 C ATOM 218 O LYS A 15 -12.431 15.244 -2.521 1.00 0.00 O ATOM 219 CB LYS A 15 -15.270 14.620 -1.052 1.00 0.00 C ATOM 220 CG LYS A 15 -14.739 14.169 0.332 1.00 0.00 C ATOM 221 CD LYS A 15 -14.922 12.674 0.651 1.00 0.00 C ATOM 222 CE LYS A 15 -14.883 12.318 2.150 1.00 0.00 C ATOM 223 NZ LYS A 15 -13.609 12.735 2.785 1.00 0.00 N ATOM 0 H LYS A 15 -15.611 12.358 -2.132 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.830 14.833 -3.136 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -15.261 15.710 -1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -16.313 14.309 -1.118 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -13.677 14.409 0.391 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.241 14.753 1.103 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.876 12.344 0.239 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.142 12.111 0.139 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -15.717 12.800 2.659 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -15.014 11.243 2.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -13.193 11.927 3.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.947 13.063 2.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -13.792 13.507 3.457 1.00 0.00 H new ATOM 237 N LEU A 16 -12.356 13.118 -1.816 1.00 0.00 N ATOM 238 CA LEU A 16 -10.908 13.081 -1.743 1.00 0.00 C ATOM 239 C LEU A 16 -10.238 13.103 -3.100 1.00 0.00 C ATOM 240 O LEU A 16 -9.339 13.901 -3.294 1.00 0.00 O ATOM 241 CB LEU A 16 -10.317 11.915 -0.916 1.00 0.00 C ATOM 242 CG LEU A 16 -10.775 11.858 0.555 1.00 0.00 C ATOM 243 CD1 LEU A 16 -10.215 10.598 1.230 1.00 0.00 C ATOM 244 CD2 LEU A 16 -10.341 13.108 1.334 1.00 0.00 C ATOM 0 H LEU A 16 -12.809 12.251 -1.528 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.683 14.005 -1.210 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.584 10.975 -1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.230 11.988 -0.939 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.864 11.823 0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.543 10.565 2.269 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.578 9.713 0.707 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.126 10.620 1.194 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.682 13.030 2.366 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.254 13.189 1.316 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.778 13.994 0.873 1.00 0.00 H new ATOM 256 N PHE A 17 -10.647 12.303 -4.108 1.00 0.00 N ATOM 257 CA PHE A 17 -10.039 12.405 -5.432 1.00 0.00 C ATOM 258 C PHE A 17 -10.359 13.686 -6.170 1.00 0.00 C ATOM 259 O PHE A 17 -9.506 14.205 -6.888 1.00 0.00 O ATOM 260 CB PHE A 17 -10.307 11.200 -6.373 1.00 0.00 C ATOM 261 CG PHE A 17 -9.030 10.431 -6.664 1.00 0.00 C ATOM 262 CD1 PHE A 17 -8.780 9.955 -7.964 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.091 10.131 -5.653 1.00 0.00 C ATOM 264 CE1 PHE A 17 -7.640 9.191 -8.249 1.00 0.00 C ATOM 265 CE2 PHE A 17 -6.949 9.370 -5.933 1.00 0.00 C ATOM 266 CZ PHE A 17 -6.727 8.891 -7.229 1.00 0.00 C ATOM 0 H PHE A 17 -11.379 11.598 -4.025 1.00 0.00 H new ATOM 0 HA PHE A 17 -8.978 12.404 -5.183 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.038 10.534 -5.915 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -10.741 11.555 -7.308 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -9.478 10.182 -8.756 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.256 10.494 -4.649 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.465 8.834 -9.253 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.239 9.153 -5.148 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.854 8.292 -7.443 1.00 0.00 H new HETATM 276 N ABA A 18 -11.568 14.251 -5.992 1.00 0.00 N HETATM 277 CA ABA A 18 -11.893 15.576 -6.493 1.00 0.00 C HETATM 278 C ABA A 18 -10.991 16.653 -5.916 1.00 0.00 C HETATM 279 O ABA A 18 -10.580 17.558 -6.634 1.00 0.00 O HETATM 280 CB ABA A 18 -13.376 15.951 -6.231 1.00 0.00 C HETATM 281 CG ABA A 18 -14.264 15.243 -7.231 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.140 14.165 -7.128 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.508 17.030 -6.312 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.659 15.670 -5.216 1.00 0.00 H new HETATM 0 HA ABA A 18 -11.727 15.529 -7.569 1.00 0.00 H new ATOM 287 N LEU A 19 -10.628 16.572 -4.619 1.00 0.00 N ATOM 288 CA LEU A 19 -9.660 17.489 -4.054 1.00 0.00 C ATOM 289 C LEU A 19 -8.209 17.129 -4.393 1.00 0.00 C ATOM 290 O LEU A 19 -7.482 17.921 -4.986 1.00 0.00 O ATOM 291 CB LEU A 19 -9.862 17.573 -2.516 1.00 0.00 C ATOM 292 CG LEU A 19 -9.178 18.752 -1.772 1.00 0.00 C ATOM 293 CD1 LEU A 19 -7.664 18.577 -1.563 1.00 0.00 C ATOM 294 CD2 LEU A 19 -9.478 20.113 -2.421 1.00 0.00 C ATOM 0 H LEU A 19 -10.995 15.883 -3.963 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.837 18.464 -4.508 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -10.933 17.625 -2.319 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.502 16.643 -2.077 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.630 18.736 -0.780 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.267 19.445 -1.036 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.479 17.679 -0.973 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.172 18.483 -2.531 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.976 20.902 -1.861 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.118 20.113 -3.450 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -10.553 20.291 -2.413 1.00 0.00 H new ATOM 306 N VAL A 20 -7.764 15.903 -4.051 1.00 0.00 N ATOM 307 CA VAL A 20 -6.384 15.437 -4.131 1.00 0.00 C ATOM 308 C VAL A 20 -5.871 15.327 -5.554 1.00 0.00 C ATOM 309 O VAL A 20 -4.759 15.749 -5.859 1.00 0.00 O ATOM 310 CB VAL A 20 -6.179 14.116 -3.387 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.741 13.573 -3.558 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.457 14.347 -1.886 1.00 0.00 C ATOM 0 H VAL A 20 -8.395 15.184 -3.696 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.793 16.207 -3.635 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.865 13.379 -3.805 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.639 12.634 -3.014 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.540 13.403 -4.616 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.029 14.299 -3.165 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.315 13.413 -1.342 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.770 15.100 -1.500 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.483 14.691 -1.755 1.00 0.00 H new ATOM 322 N THR A 21 -6.676 14.776 -6.488 1.00 0.00 N ATOM 323 CA THR A 21 -6.214 14.598 -7.863 1.00 0.00 C ATOM 324 C THR A 21 -6.847 15.574 -8.822 1.00 0.00 C ATOM 325 O THR A 21 -6.502 15.599 -10.003 1.00 0.00 O ATOM 326 CB THR A 21 -6.393 13.206 -8.459 1.00 0.00 C ATOM 327 OG1 THR A 21 -7.752 12.818 -8.613 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.687 12.184 -7.568 1.00 0.00 C ATOM 0 H THR A 21 -7.628 14.456 -6.311 1.00 0.00 H new ATOM 0 HA THR A 21 -5.144 14.778 -7.755 1.00 0.00 H new ATOM 0 HB THR A 21 -5.958 13.239 -9.458 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.874 11.910 -8.265 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.812 11.186 -7.989 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.625 12.424 -7.510 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.120 12.212 -6.568 1.00 0.00 H new ATOM 336 N LYS A 22 -7.781 16.417 -8.335 1.00 0.00 N ATOM 337 CA LYS A 22 -8.452 17.430 -9.125 1.00 0.00 C ATOM 338 C LYS A 22 -9.236 16.862 -10.318 1.00 0.00 C ATOM 339 O LYS A 22 -9.194 17.377 -11.431 1.00 0.00 O ATOM 340 CB LYS A 22 -7.419 18.528 -9.548 1.00 0.00 C ATOM 341 CG LYS A 22 -7.920 19.988 -9.637 1.00 0.00 C ATOM 342 CD LYS A 22 -8.778 20.370 -10.865 1.00 0.00 C ATOM 343 CE LYS A 22 -8.142 20.149 -12.250 1.00 0.00 C ATOM 344 NZ LYS A 22 -6.873 20.894 -12.378 1.00 0.00 N ATOM 0 H LYS A 22 -8.085 16.400 -7.361 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.217 17.889 -8.499 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.591 18.500 -8.840 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.015 18.252 -10.522 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.502 20.200 -8.740 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.050 20.645 -9.616 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.706 19.800 -10.822 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.046 21.423 -10.778 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.960 19.085 -12.404 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.836 20.470 -13.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.466 20.727 -13.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.053 21.911 -12.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.205 20.569 -11.650 1.00 0.00 H new ATOM 358 N LYS A 23 -10.001 15.769 -10.125 1.00 0.00 N ATOM 359 CA LYS A 23 -10.785 15.180 -11.207 1.00 0.00 C ATOM 360 C LYS A 23 -12.265 15.480 -11.066 1.00 0.00 C ATOM 361 O LYS A 23 -13.114 14.803 -11.640 1.00 0.00 O ATOM 362 CB LYS A 23 -10.517 13.668 -11.404 1.00 0.00 C ATOM 363 CG LYS A 23 -9.083 13.402 -11.903 1.00 0.00 C ATOM 364 CD LYS A 23 -8.922 12.104 -12.722 1.00 0.00 C ATOM 365 CE LYS A 23 -9.538 12.196 -14.128 1.00 0.00 C ATOM 366 NZ LYS A 23 -9.236 10.982 -14.925 1.00 0.00 N ATOM 0 H LYS A 23 -10.087 15.285 -9.231 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.441 15.665 -12.120 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.677 13.144 -10.461 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.232 13.262 -12.119 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.762 14.245 -12.515 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.414 13.360 -11.043 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.862 11.867 -12.811 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.388 11.280 -12.181 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.618 12.322 -14.048 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.151 13.077 -14.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.664 11.071 -15.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.206 10.877 -15.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.627 10.146 -14.446 1.00 0.00 H new HETATM 380 N ABA A 24 -12.600 16.546 -10.322 1.00 0.00 N HETATM 381 CA ABA A 24 -13.921 17.138 -10.308 1.00 0.00 C HETATM 382 C ABA A 24 -13.789 18.559 -10.822 1.00 0.00 C HETATM 383 O ABA A 24 -12.699 19.140 -10.792 1.00 0.00 O HETATM 384 CB ABA A 24 -14.539 17.177 -8.883 1.00 0.00 C HETATM 385 CG ABA A 24 -14.760 15.773 -8.365 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.439 15.242 -9.032 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.486 17.716 -8.905 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.878 17.721 -8.208 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.580 16.533 -10.931 1.00 0.00 H new TER 391 ABA A 24