USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 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 HG3 : A 18 ABA CG : A 24 ABA CG :(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 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+ -149:sc= 0.289 (180deg=-0.0571) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -6:sc= 0.614 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -177:sc= 0.189 (180deg=0.181) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 4.058 1.966 -6.953 1.00 0.00 N ATOM 2 CA PHE A 1 4.464 3.011 -6.046 1.00 0.00 C ATOM 3 C PHE A 1 3.670 2.901 -4.768 1.00 0.00 C ATOM 4 O PHE A 1 4.211 2.663 -3.691 1.00 0.00 O ATOM 5 CB PHE A 1 4.310 4.406 -6.720 1.00 0.00 C ATOM 6 CG PHE A 1 5.291 5.417 -6.177 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.299 5.792 -4.820 1.00 0.00 C ATOM 8 CD2 PHE A 1 6.217 6.021 -7.045 1.00 0.00 C ATOM 9 CE1 PHE A 1 6.214 6.738 -4.343 1.00 0.00 C ATOM 10 CE2 PHE A 1 7.133 6.970 -6.573 1.00 0.00 C ATOM 11 CZ PHE A 1 7.133 7.327 -5.220 1.00 0.00 C ATOM 0 H1 PHE A 1 4.604 2.040 -7.835 1.00 0.00 H new ATOM 0 H2 PHE A 1 4.232 1.039 -6.515 1.00 0.00 H new ATOM 0 H3 PHE A 1 3.044 2.064 -7.164 1.00 0.00 H new ATOM 0 HA PHE A 1 5.519 2.897 -5.796 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.454 4.305 -7.796 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.294 4.771 -6.567 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.591 5.344 -4.139 1.00 0.00 H new ATOM 0 HD2 PHE A 1 6.222 5.750 -8.090 1.00 0.00 H new ATOM 0 HE1 PHE A 1 6.211 7.013 -3.299 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.838 7.425 -7.252 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.841 8.056 -4.853 1.00 0.00 H new ATOM 21 N LEU A 2 2.339 3.050 -4.873 1.00 0.00 N ATOM 22 CA LEU A 2 1.435 2.734 -3.798 1.00 0.00 C ATOM 23 C LEU A 2 0.687 1.513 -4.279 1.00 0.00 C ATOM 24 O LEU A 2 0.592 1.294 -5.490 1.00 0.00 O ATOM 25 CB LEU A 2 0.363 3.836 -3.525 1.00 0.00 C ATOM 26 CG LEU A 2 0.854 5.152 -2.878 1.00 0.00 C ATOM 27 CD1 LEU A 2 1.781 4.909 -1.677 1.00 0.00 C ATOM 28 CD2 LEU A 2 1.488 6.112 -3.895 1.00 0.00 C ATOM 0 H LEU A 2 1.877 3.395 -5.714 1.00 0.00 H new ATOM 0 HA LEU A 2 2.007 2.613 -2.878 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.117 4.083 -4.472 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.405 3.408 -2.881 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.040 5.643 -2.495 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.096 5.866 -1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.248 4.340 -0.915 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.658 4.348 -2.002 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.814 7.019 -3.385 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.346 5.630 -4.364 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.754 6.369 -4.659 1.00 0.00 H new ATOM 40 N PRO A 3 0.090 0.722 -3.409 1.00 0.00 N ATOM 41 CA PRO A 3 -0.911 -0.231 -3.825 1.00 0.00 C ATOM 42 C PRO A 3 -2.253 0.474 -3.923 1.00 0.00 C ATOM 43 O PRO A 3 -2.323 1.699 -4.004 1.00 0.00 O ATOM 44 CB PRO A 3 -0.865 -1.259 -2.677 1.00 0.00 C ATOM 45 CG PRO A 3 -0.554 -0.423 -1.434 1.00 0.00 C ATOM 46 CD PRO A 3 0.406 0.634 -1.979 1.00 0.00 C ATOM 0 HA PRO A 3 -0.750 -0.692 -4.800 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.814 -1.785 -2.576 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.099 -2.015 -2.850 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.453 0.025 -1.011 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.095 -1.021 -0.647 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.262 1.593 -1.482 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.445 0.345 -1.820 1.00 0.00 H new ATOM 54 N ILE A 4 -3.351 -0.291 -3.853 1.00 0.00 N ATOM 55 CA ILE A 4 -4.725 0.151 -3.988 1.00 0.00 C ATOM 56 C ILE A 4 -5.156 1.345 -3.159 1.00 0.00 C ATOM 57 O ILE A 4 -6.082 2.044 -3.543 1.00 0.00 O ATOM 58 CB ILE A 4 -5.719 -0.999 -3.790 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.626 -1.649 -2.385 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.495 -2.028 -4.922 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.703 -2.714 -2.137 1.00 0.00 C ATOM 0 H ILE A 4 -3.287 -1.296 -3.690 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.745 0.509 -5.017 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.733 -0.602 -3.843 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.642 -2.103 -2.266 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.712 -0.871 -1.626 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.192 -2.858 -4.803 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.662 -1.549 -5.887 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.473 -2.403 -4.875 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.581 -3.129 -1.136 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.690 -2.260 -2.224 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.604 -3.511 -2.874 1.00 0.00 H new ATOM 73 N LEU A 5 -4.535 1.600 -1.995 1.00 0.00 N ATOM 74 CA LEU A 5 -4.906 2.626 -1.038 1.00 0.00 C ATOM 75 C LEU A 5 -5.050 4.040 -1.597 1.00 0.00 C ATOM 76 O LEU A 5 -5.997 4.748 -1.263 1.00 0.00 O ATOM 77 CB LEU A 5 -3.895 2.619 0.135 1.00 0.00 C ATOM 78 CG LEU A 5 -3.683 1.239 0.807 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.614 1.342 1.905 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.975 0.651 1.393 1.00 0.00 C ATOM 0 H LEU A 5 -3.722 1.063 -1.692 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.910 2.362 -0.707 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.934 2.980 -0.231 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.234 3.327 0.892 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.349 0.559 0.023 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.474 0.366 2.370 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.673 1.673 1.466 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.935 2.060 2.659 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.761 -0.315 1.849 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.373 1.329 2.148 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.709 0.522 0.598 1.00 0.00 H new ATOM 92 N ALA A 6 -4.158 4.466 -2.516 1.00 0.00 N ATOM 93 CA ALA A 6 -4.303 5.726 -3.232 1.00 0.00 C ATOM 94 C ALA A 6 -5.574 5.779 -4.089 1.00 0.00 C ATOM 95 O ALA A 6 -6.343 6.739 -4.076 1.00 0.00 O ATOM 96 CB ALA A 6 -3.070 5.916 -4.138 1.00 0.00 C ATOM 0 H ALA A 6 -3.323 3.939 -2.773 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.383 6.524 -2.494 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.160 6.856 -4.683 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.168 5.937 -3.526 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.008 5.090 -4.846 1.00 0.00 H new ATOM 102 N SER A 7 -5.857 4.689 -4.821 1.00 0.00 N ATOM 103 CA SER A 7 -7.079 4.508 -5.580 1.00 0.00 C ATOM 104 C SER A 7 -8.320 4.368 -4.723 1.00 0.00 C ATOM 105 O SER A 7 -9.407 4.783 -5.108 1.00 0.00 O ATOM 106 CB SER A 7 -7.041 3.248 -6.482 1.00 0.00 C ATOM 107 OG SER A 7 -5.918 3.304 -7.358 1.00 0.00 O ATOM 0 H SER A 7 -5.219 3.897 -4.895 1.00 0.00 H new ATOM 0 HA SER A 7 -7.135 5.421 -6.173 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.986 2.351 -5.865 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.961 3.179 -7.062 1.00 0.00 H new ATOM 0 HG SER A 7 -5.903 2.503 -7.922 1.00 0.00 H new ATOM 113 N LEU A 8 -8.220 3.750 -3.532 1.00 0.00 N ATOM 114 CA LEU A 8 -9.300 3.701 -2.566 1.00 0.00 C ATOM 115 C LEU A 8 -9.671 5.052 -2.012 1.00 0.00 C ATOM 116 O LEU A 8 -10.855 5.360 -1.893 1.00 0.00 O ATOM 117 CB LEU A 8 -9.020 2.748 -1.376 1.00 0.00 C ATOM 118 CG LEU A 8 -9.015 1.243 -1.719 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.648 0.435 -0.466 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.370 0.751 -2.253 1.00 0.00 C ATOM 0 H LEU A 8 -7.374 3.271 -3.223 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.138 3.312 -3.145 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -8.054 3.008 -0.944 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.771 2.925 -0.606 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.278 1.096 -2.508 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.644 -0.628 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.658 0.732 -0.118 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.381 0.627 0.318 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.308 -0.314 -2.477 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.140 0.919 -1.500 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.624 1.299 -3.160 1.00 0.00 H new ATOM 132 N ALA A 9 -8.674 5.911 -1.717 1.00 0.00 N ATOM 133 CA ALA A 9 -8.906 7.294 -1.357 1.00 0.00 C ATOM 134 C ALA A 9 -9.638 8.031 -2.463 1.00 0.00 C ATOM 135 O ALA A 9 -10.653 8.678 -2.237 1.00 0.00 O ATOM 136 CB ALA A 9 -7.562 7.984 -1.047 1.00 0.00 C ATOM 0 H ALA A 9 -7.688 5.648 -1.726 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.535 7.319 -0.467 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.741 9.025 -0.777 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.073 7.473 -0.218 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.920 7.943 -1.927 1.00 0.00 H new ATOM 142 N ALA A 10 -9.195 7.846 -3.714 1.00 0.00 N ATOM 143 CA ALA A 10 -9.875 8.353 -4.878 1.00 0.00 C ATOM 144 C ALA A 10 -11.301 7.820 -5.109 1.00 0.00 C ATOM 145 O ALA A 10 -12.235 8.554 -5.408 1.00 0.00 O ATOM 146 CB ALA A 10 -9.004 7.984 -6.091 1.00 0.00 C ATOM 0 H ALA A 10 -8.342 7.331 -3.932 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.003 9.425 -4.729 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.478 8.348 -7.003 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.020 8.442 -5.985 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.896 6.901 -6.145 1.00 0.00 H new ATOM 152 N LYS A 11 -11.538 6.507 -4.989 1.00 0.00 N ATOM 153 CA LYS A 11 -12.865 5.962 -5.194 1.00 0.00 C ATOM 154 C LYS A 11 -13.840 6.210 -4.056 1.00 0.00 C ATOM 155 O LYS A 11 -14.987 6.597 -4.276 1.00 0.00 O ATOM 156 CB LYS A 11 -12.766 4.423 -5.448 1.00 0.00 C ATOM 157 CG LYS A 11 -14.050 3.576 -5.252 1.00 0.00 C ATOM 158 CD LYS A 11 -15.235 3.926 -6.178 1.00 0.00 C ATOM 159 CE LYS A 11 -16.602 4.030 -5.472 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.875 2.835 -4.642 1.00 0.00 N ATOM 0 H LYS A 11 -10.826 5.816 -4.752 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.265 6.491 -6.059 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.418 4.274 -6.470 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.996 4.023 -4.788 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -13.796 2.526 -5.400 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.378 3.682 -4.218 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.024 4.875 -6.671 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.303 3.169 -6.959 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.623 4.922 -4.846 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.390 4.145 -6.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.900 2.658 -4.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.392 2.010 -5.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.525 2.996 -3.676 1.00 0.00 H new ATOM 174 N PHE A 12 -13.440 5.957 -2.799 1.00 0.00 N ATOM 175 CA PHE A 12 -14.390 5.952 -1.702 1.00 0.00 C ATOM 176 C PHE A 12 -14.399 7.263 -0.978 1.00 0.00 C ATOM 177 O PHE A 12 -15.304 7.560 -0.202 1.00 0.00 O ATOM 178 CB PHE A 12 -14.090 4.815 -0.693 1.00 0.00 C ATOM 179 CG PHE A 12 -14.681 3.525 -1.187 1.00 0.00 C ATOM 180 CD1 PHE A 12 -16.050 3.272 -0.996 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.886 2.544 -1.799 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.613 2.051 -1.389 1.00 0.00 C ATOM 183 CE2 PHE A 12 -14.447 1.325 -2.207 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.810 1.076 -1.995 1.00 0.00 C ATOM 0 H PHE A 12 -12.476 5.757 -2.531 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.372 5.783 -2.144 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -13.013 4.706 -0.564 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.504 5.065 0.284 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.675 4.027 -0.541 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.834 2.729 -1.957 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.664 1.862 -1.225 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.829 0.579 -2.684 1.00 0.00 H new ATOM 0 HZ PHE A 12 -16.241 0.133 -2.299 1.00 0.00 H new ATOM 194 N GLY A 13 -13.443 8.132 -1.309 1.00 0.00 N ATOM 195 CA GLY A 13 -13.579 9.540 -1.069 1.00 0.00 C ATOM 196 C GLY A 13 -13.903 10.235 -2.353 1.00 0.00 C ATOM 197 O GLY A 13 -12.968 10.659 -3.017 1.00 0.00 O ATOM 0 H GLY A 13 -12.562 7.865 -1.748 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.366 9.721 -0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.655 9.939 -0.650 1.00 0.00 H new ATOM 201 N PRO A 14 -15.140 10.487 -2.767 1.00 0.00 N ATOM 202 CA PRO A 14 -15.419 11.507 -3.776 1.00 0.00 C ATOM 203 C PRO A 14 -15.027 12.871 -3.239 1.00 0.00 C ATOM 204 O PRO A 14 -14.621 13.742 -4.003 1.00 0.00 O ATOM 205 CB PRO A 14 -16.923 11.357 -4.056 1.00 0.00 C ATOM 206 CG PRO A 14 -17.494 10.716 -2.784 1.00 0.00 C ATOM 207 CD PRO A 14 -16.354 9.816 -2.302 1.00 0.00 C ATOM 0 HA PRO A 14 -14.852 11.396 -4.700 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.387 12.323 -4.255 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -17.103 10.731 -4.930 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.757 11.466 -2.038 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.398 10.144 -2.993 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.360 9.713 -1.217 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.437 8.812 -2.718 1.00 0.00 H new ATOM 215 N LYS A 15 -15.092 13.044 -1.901 1.00 0.00 N ATOM 216 CA LYS A 15 -14.451 14.139 -1.206 1.00 0.00 C ATOM 217 C LYS A 15 -12.932 14.133 -1.373 1.00 0.00 C ATOM 218 O LYS A 15 -12.318 15.144 -1.701 1.00 0.00 O ATOM 219 CB LYS A 15 -14.700 14.063 0.328 1.00 0.00 C ATOM 220 CG LYS A 15 -16.165 14.153 0.790 1.00 0.00 C ATOM 221 CD LYS A 15 -16.243 14.129 2.333 1.00 0.00 C ATOM 222 CE LYS A 15 -17.665 14.223 2.904 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.632 14.213 4.389 1.00 0.00 N ATOM 0 H LYS A 15 -15.600 12.411 -1.283 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.885 15.037 -1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.283 13.125 0.695 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.142 14.869 0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.618 15.069 0.410 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.735 13.321 0.377 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.782 13.209 2.692 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.653 14.957 2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.145 15.136 2.551 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.264 13.388 2.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.602 14.277 4.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.193 13.330 4.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.078 15.024 4.729 1.00 0.00 H new ATOM 237 N LEU A 16 -12.291 12.964 -1.161 1.00 0.00 N ATOM 238 CA LEU A 16 -10.856 12.817 -1.267 1.00 0.00 C ATOM 239 C LEU A 16 -10.330 12.925 -2.682 1.00 0.00 C ATOM 240 O LEU A 16 -9.321 13.575 -2.889 1.00 0.00 O ATOM 241 CB LEU A 16 -10.298 11.544 -0.602 1.00 0.00 C ATOM 242 CG LEU A 16 -10.551 11.430 0.913 1.00 0.00 C ATOM 243 CD1 LEU A 16 -10.113 10.044 1.405 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.815 12.525 1.705 1.00 0.00 C ATOM 0 H LEU A 16 -12.774 12.101 -0.911 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.486 13.673 -0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.736 10.675 -1.093 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.223 11.502 -0.779 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.619 11.565 1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.293 9.965 2.477 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.684 9.276 0.884 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.051 9.906 1.204 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.022 12.406 2.769 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.742 12.440 1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.159 13.506 1.376 1.00 0.00 H new ATOM 256 N PHE A 17 -10.979 12.344 -3.713 1.00 0.00 N ATOM 257 CA PHE A 17 -10.515 12.452 -5.090 1.00 0.00 C ATOM 258 C PHE A 17 -10.518 13.870 -5.616 1.00 0.00 C ATOM 259 O PHE A 17 -9.627 14.253 -6.362 1.00 0.00 O ATOM 260 CB PHE A 17 -11.339 11.594 -6.090 1.00 0.00 C ATOM 261 CG PHE A 17 -10.579 10.993 -7.273 1.00 0.00 C ATOM 262 CD1 PHE A 17 -9.185 11.139 -7.468 1.00 0.00 C ATOM 263 CD2 PHE A 17 -11.280 10.167 -8.169 1.00 0.00 C ATOM 264 CE1 PHE A 17 -8.517 10.437 -8.483 1.00 0.00 C ATOM 265 CE2 PHE A 17 -10.621 9.467 -9.189 1.00 0.00 C ATOM 266 CZ PHE A 17 -9.233 9.584 -9.332 1.00 0.00 C ATOM 0 H PHE A 17 -11.831 11.794 -3.604 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.493 12.078 -5.034 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.804 10.779 -5.535 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -12.146 12.212 -6.483 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.626 11.802 -6.825 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -12.351 10.070 -8.069 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.451 10.555 -8.609 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.183 8.838 -9.864 1.00 0.00 H new ATOM 0 HZ PHE A 17 -8.717 9.019 -10.094 1.00 0.00 H new HETATM 276 N ABA A 18 -11.533 14.667 -5.228 1.00 0.00 N HETATM 277 CA ABA A 18 -11.596 16.101 -5.443 1.00 0.00 C HETATM 278 C ABA A 18 -10.480 16.842 -4.702 1.00 0.00 C HETATM 279 O ABA A 18 -9.859 17.755 -5.239 1.00 0.00 O HETATM 280 CB ABA A 18 -13.027 16.579 -5.017 1.00 0.00 C HETATM 281 CG ABA A 18 -13.365 18.058 -5.082 1.00 0.00 C HETATM 0 HG1 ABA A 18 -14.393 18.211 -4.753 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.191 16.250 -3.991 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.748 16.050 -5.640 1.00 0.00 H new HETATM 0 HA ABA A 18 -11.433 16.333 -6.495 1.00 0.00 H new ATOM 287 N LEU A 19 -10.189 16.453 -3.444 1.00 0.00 N ATOM 288 CA LEU A 19 -9.093 17.019 -2.679 1.00 0.00 C ATOM 289 C LEU A 19 -7.684 16.657 -3.167 1.00 0.00 C ATOM 290 O LEU A 19 -6.816 17.518 -3.297 1.00 0.00 O ATOM 291 CB LEU A 19 -9.235 16.644 -1.185 1.00 0.00 C ATOM 292 CG LEU A 19 -8.233 17.333 -0.231 1.00 0.00 C ATOM 293 CD1 LEU A 19 -8.336 18.868 -0.276 1.00 0.00 C ATOM 294 CD2 LEU A 19 -8.438 16.833 1.206 1.00 0.00 C ATOM 0 H LEU A 19 -10.715 15.737 -2.943 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.181 18.095 -2.829 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -10.246 16.889 -0.861 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.121 15.564 -1.086 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.233 17.067 -0.572 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.611 19.302 0.412 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.130 19.217 -1.288 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -9.341 19.174 0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.726 17.326 1.868 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.453 17.062 1.530 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.280 15.755 1.242 1.00 0.00 H new ATOM 306 N VAL A 20 -7.410 15.369 -3.468 1.00 0.00 N ATOM 307 CA VAL A 20 -6.062 14.883 -3.738 1.00 0.00 C ATOM 308 C VAL A 20 -5.776 14.794 -5.226 1.00 0.00 C ATOM 309 O VAL A 20 -4.693 14.401 -5.658 1.00 0.00 O ATOM 310 CB VAL A 20 -5.720 13.542 -3.077 1.00 0.00 C ATOM 311 CG1 VAL A 20 -6.075 13.616 -1.578 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.390 12.331 -3.765 1.00 0.00 C ATOM 0 H VAL A 20 -8.126 14.645 -3.528 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.419 15.635 -3.281 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.649 13.374 -3.193 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.835 12.666 -1.100 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.501 14.414 -1.107 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.140 13.820 -1.466 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.106 11.415 -3.247 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -7.473 12.446 -3.730 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -6.064 12.276 -4.804 1.00 0.00 H new ATOM 322 N THR A 21 -6.734 15.158 -6.093 1.00 0.00 N ATOM 323 CA THR A 21 -6.513 15.168 -7.529 1.00 0.00 C ATOM 324 C THR A 21 -7.489 16.150 -8.143 1.00 0.00 C ATOM 325 O THR A 21 -8.565 16.400 -7.620 1.00 0.00 O ATOM 326 CB THR A 21 -6.704 13.805 -8.210 1.00 0.00 C ATOM 327 OG1 THR A 21 -5.865 12.817 -7.636 1.00 0.00 O ATOM 328 CG2 THR A 21 -6.319 13.804 -9.701 1.00 0.00 C ATOM 0 H THR A 21 -7.670 15.449 -5.812 1.00 0.00 H new ATOM 0 HA THR A 21 -5.471 15.446 -7.687 1.00 0.00 H new ATOM 0 HB THR A 21 -7.766 13.596 -8.078 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.265 13.236 -6.984 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.479 12.810 -10.117 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.936 14.525 -10.237 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.269 14.076 -9.806 1.00 0.00 H new ATOM 336 N LYS A 22 -7.199 16.763 -9.309 1.00 0.00 N ATOM 337 CA LYS A 22 -8.208 17.552 -10.000 1.00 0.00 C ATOM 338 C LYS A 22 -9.283 16.717 -10.713 1.00 0.00 C ATOM 339 O LYS A 22 -9.394 16.682 -11.938 1.00 0.00 O ATOM 340 CB LYS A 22 -7.579 18.580 -10.992 1.00 0.00 C ATOM 341 CG LYS A 22 -6.642 18.007 -12.080 1.00 0.00 C ATOM 342 CD LYS A 22 -6.555 18.889 -13.348 1.00 0.00 C ATOM 343 CE LYS A 22 -7.822 18.834 -14.223 1.00 0.00 C ATOM 344 NZ LYS A 22 -7.663 19.647 -15.456 1.00 0.00 N ATOM 0 H LYS A 22 -6.292 16.722 -9.774 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.714 18.097 -9.203 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.389 19.115 -11.487 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.019 19.314 -10.413 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.643 17.887 -11.661 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.991 17.013 -12.362 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.373 19.922 -13.051 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.698 18.573 -13.943 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.036 17.800 -14.492 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.676 19.198 -13.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.532 19.590 -16.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.483 20.638 -15.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.862 19.283 -16.011 1.00 0.00 H new ATOM 358 N LYS A 23 -10.124 16.030 -9.927 1.00 0.00 N ATOM 359 CA LYS A 23 -11.317 15.338 -10.384 1.00 0.00 C ATOM 360 C LYS A 23 -12.523 15.983 -9.731 1.00 0.00 C ATOM 361 O LYS A 23 -13.621 15.437 -9.696 1.00 0.00 O ATOM 362 CB LYS A 23 -11.268 13.839 -9.999 1.00 0.00 C ATOM 363 CG LYS A 23 -10.039 13.090 -10.543 1.00 0.00 C ATOM 364 CD LYS A 23 -9.988 12.988 -12.080 1.00 0.00 C ATOM 365 CE LYS A 23 -8.665 12.439 -12.628 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.394 11.104 -12.057 1.00 0.00 N ATOM 0 H LYS A 23 -9.979 15.944 -8.921 1.00 0.00 H new ATOM 0 HA LYS A 23 -11.379 15.410 -11.470 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.280 13.754 -8.912 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.170 13.351 -10.368 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.137 13.593 -10.194 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.026 12.084 -10.123 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.803 12.347 -12.418 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.163 13.976 -12.505 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.711 12.376 -13.715 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.850 13.120 -12.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.471 10.763 -12.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.381 11.166 -11.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.138 10.441 -12.355 1.00 0.00 H new HETATM 380 N ABA A 24 -12.313 17.185 -9.173 1.00 0.00 N HETATM 381 CA ABA A 24 -13.265 17.907 -8.369 1.00 0.00 C HETATM 382 C ABA A 24 -14.162 18.778 -9.229 1.00 0.00 C HETATM 383 O ABA A 24 -13.689 19.462 -10.141 1.00 0.00 O HETATM 384 CB ABA A 24 -12.459 18.774 -7.361 1.00 0.00 C HETATM 385 CG ABA A 24 -13.166 18.979 -6.046 1.00 0.00 C HETATM 0 HG2 ABA A 24 -14.118 19.480 -6.219 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -12.256 19.746 -7.811 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -11.495 18.300 -7.176 1.00 0.00 H new HETATM 0 HA ABA A 24 -13.916 17.210 -7.842 1.00 0.00 H new TER 391 ABA A 24