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 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= 0.682 (180deg=-0.0384) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -179:sc= 1.08 (180deg=1.08) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 139:sc= 1.4 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 2.154 5.106 -7.757 1.00 0.00 N ATOM 2 CA PHE A 1 2.480 5.425 -6.391 1.00 0.00 C ATOM 3 C PHE A 1 1.586 4.653 -5.457 1.00 0.00 C ATOM 4 O PHE A 1 0.364 4.685 -5.584 1.00 0.00 O ATOM 5 CB PHE A 1 2.463 6.959 -6.102 1.00 0.00 C ATOM 6 CG PHE A 1 1.142 7.631 -6.410 1.00 0.00 C ATOM 7 CD1 PHE A 1 0.826 8.033 -7.720 1.00 0.00 C ATOM 8 CD2 PHE A 1 0.219 7.896 -5.384 1.00 0.00 C ATOM 9 CE1 PHE A 1 -0.388 8.674 -8.001 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.993 8.543 -5.658 1.00 0.00 C ATOM 11 CZ PHE A 1 -1.298 8.930 -6.968 1.00 0.00 C ATOM 0 H1 PHE A 1 3.030 4.944 -8.294 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.568 4.247 -7.783 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.628 5.896 -8.182 1.00 0.00 H new ATOM 0 HA PHE A 1 3.510 5.117 -6.214 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.706 7.123 -5.052 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.247 7.437 -6.689 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.528 7.845 -8.519 1.00 0.00 H new ATOM 0 HD2 PHE A 1 0.447 7.597 -4.372 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -0.621 8.970 -9.013 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -1.691 8.743 -4.859 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.234 9.425 -7.182 1.00 0.00 H new ATOM 21 N LEU A 2 2.208 3.910 -4.511 1.00 0.00 N ATOM 22 CA LEU A 2 1.516 3.003 -3.613 1.00 0.00 C ATOM 23 C LEU A 2 0.977 1.770 -4.343 1.00 0.00 C ATOM 24 O LEU A 2 0.874 1.741 -5.570 1.00 0.00 O ATOM 25 CB LEU A 2 0.429 3.659 -2.699 1.00 0.00 C ATOM 26 CG LEU A 2 0.958 4.480 -1.503 1.00 0.00 C ATOM 27 CD1 LEU A 2 1.573 5.824 -1.915 1.00 0.00 C ATOM 28 CD2 LEU A 2 -0.182 4.723 -0.503 1.00 0.00 C ATOM 0 H LEU A 2 3.217 3.936 -4.362 1.00 0.00 H new ATOM 0 HA LEU A 2 2.291 2.679 -2.918 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.191 4.310 -3.315 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.219 2.871 -2.315 1.00 0.00 H new ATOM 0 HG LEU A 2 1.756 3.894 -1.046 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.925 6.350 -1.028 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.411 5.649 -2.589 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.820 6.429 -2.421 1.00 0.00 H new ATOM 0 HD21 LEU A 2 0.192 5.303 0.341 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.985 5.273 -0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.563 3.766 -0.146 1.00 0.00 H new ATOM 40 N PRO A 3 0.660 0.673 -3.670 1.00 0.00 N ATOM 41 CA PRO A 3 -0.363 -0.227 -4.180 1.00 0.00 C ATOM 42 C PRO A 3 -1.749 0.427 -4.160 1.00 0.00 C ATOM 43 O PRO A 3 -1.885 1.640 -4.020 1.00 0.00 O ATOM 44 CB PRO A 3 -0.254 -1.423 -3.213 1.00 0.00 C ATOM 45 CG PRO A 3 0.134 -0.789 -1.878 1.00 0.00 C ATOM 46 CD PRO A 3 1.090 0.323 -2.311 1.00 0.00 C ATOM 0 HA PRO A 3 -0.226 -0.511 -5.223 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.198 -1.963 -3.139 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.497 -2.139 -3.547 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.733 -0.396 -1.347 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.617 -1.505 -1.213 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.028 1.182 -1.642 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.125 -0.017 -2.298 1.00 0.00 H new ATOM 54 N ILE A 4 -2.820 -0.381 -4.223 1.00 0.00 N ATOM 55 CA ILE A 4 -4.212 0.027 -4.381 1.00 0.00 C ATOM 56 C ILE A 4 -4.722 1.114 -3.452 1.00 0.00 C ATOM 57 O ILE A 4 -5.660 1.816 -3.797 1.00 0.00 O ATOM 58 CB ILE A 4 -5.174 -1.166 -4.346 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.126 -1.948 -3.010 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.869 -2.067 -5.565 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.200 -3.039 -2.907 1.00 0.00 C ATOM 0 H ILE A 4 -2.724 -1.395 -4.161 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.199 0.483 -5.371 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.197 -0.796 -4.407 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.142 -2.404 -2.899 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.248 -1.249 -2.183 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.542 -2.924 -5.561 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.012 -1.497 -6.483 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.838 -2.416 -5.511 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.111 -3.548 -1.947 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.188 -2.586 -2.987 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.065 -3.759 -3.714 1.00 0.00 H new ATOM 73 N LEU A 5 -4.165 1.258 -2.238 1.00 0.00 N ATOM 74 CA LEU A 5 -4.470 2.292 -1.262 1.00 0.00 C ATOM 75 C LEU A 5 -4.650 3.713 -1.796 1.00 0.00 C ATOM 76 O LEU A 5 -5.602 4.398 -1.428 1.00 0.00 O ATOM 77 CB LEU A 5 -3.373 2.282 -0.170 1.00 0.00 C ATOM 78 CG LEU A 5 -3.095 0.899 0.468 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.943 1.006 1.478 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.334 0.300 1.152 1.00 0.00 C ATOM 0 H LEU A 5 -3.450 0.613 -1.902 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.455 2.031 -0.875 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.446 2.658 -0.604 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.660 2.978 0.618 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.818 0.226 -0.343 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.756 0.028 1.921 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.044 1.352 0.969 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.211 1.714 2.262 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.080 -0.669 1.581 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.672 0.970 1.943 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.130 0.174 0.418 1.00 0.00 H new ATOM 92 N ALA A 6 -3.786 4.176 -2.726 1.00 0.00 N ATOM 93 CA ALA A 6 -3.963 5.451 -3.408 1.00 0.00 C ATOM 94 C ALA A 6 -5.255 5.516 -4.231 1.00 0.00 C ATOM 95 O ALA A 6 -6.019 6.478 -4.187 1.00 0.00 O ATOM 96 CB ALA A 6 -2.762 5.672 -4.346 1.00 0.00 C ATOM 0 H ALA A 6 -2.951 3.667 -3.016 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.029 6.227 -2.645 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.877 6.623 -4.866 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.842 5.687 -3.762 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.716 4.863 -5.075 1.00 0.00 H new ATOM 102 N SER A 7 -5.557 4.442 -4.979 1.00 0.00 N ATOM 103 CA SER A 7 -6.800 4.256 -5.706 1.00 0.00 C ATOM 104 C SER A 7 -8.020 4.080 -4.817 1.00 0.00 C ATOM 105 O SER A 7 -9.129 4.476 -5.164 1.00 0.00 O ATOM 106 CB SER A 7 -6.772 3.001 -6.623 1.00 0.00 C ATOM 107 OG SER A 7 -5.579 2.952 -7.403 1.00 0.00 O ATOM 0 H SER A 7 -4.913 3.659 -5.091 1.00 0.00 H new ATOM 0 HA SER A 7 -6.883 5.178 -6.281 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.846 2.101 -6.013 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.640 3.011 -7.283 1.00 0.00 H new ATOM 0 HG SER A 7 -5.590 2.151 -7.968 1.00 0.00 H new ATOM 113 N LEU A 8 -7.876 3.449 -3.640 1.00 0.00 N ATOM 114 CA LEU A 8 -8.926 3.376 -2.643 1.00 0.00 C ATOM 115 C LEU A 8 -9.278 4.717 -2.047 1.00 0.00 C ATOM 116 O LEU A 8 -10.456 5.050 -1.928 1.00 0.00 O ATOM 117 CB LEU A 8 -8.600 2.382 -1.499 1.00 0.00 C ATOM 118 CG LEU A 8 -8.548 0.897 -1.922 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.105 0.030 -0.735 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.899 0.386 -2.448 1.00 0.00 C ATOM 0 H LEU A 8 -7.016 2.975 -3.363 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.792 3.008 -3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.639 2.654 -1.064 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.349 2.495 -0.715 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.827 0.823 -2.736 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.071 -1.016 -1.041 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.115 0.344 -0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.814 0.145 0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.806 -0.662 -2.731 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.654 0.486 -1.668 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.196 0.972 -3.318 1.00 0.00 H new ATOM 132 N ALA A 9 -8.264 5.548 -1.734 1.00 0.00 N ATOM 133 CA ALA A 9 -8.446 6.932 -1.345 1.00 0.00 C ATOM 134 C ALA A 9 -9.152 7.723 -2.432 1.00 0.00 C ATOM 135 O ALA A 9 -10.058 8.507 -2.173 1.00 0.00 O ATOM 136 CB ALA A 9 -7.078 7.560 -1.017 1.00 0.00 C ATOM 0 H ALA A 9 -7.286 5.257 -1.749 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.077 6.963 -0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.216 8.601 -0.725 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.613 7.012 -0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.436 7.512 -1.896 1.00 0.00 H new ATOM 142 N ALA A 10 -8.786 7.472 -3.697 1.00 0.00 N ATOM 143 CA ALA A 10 -9.468 8.022 -4.837 1.00 0.00 C ATOM 144 C ALA A 10 -10.929 7.619 -5.036 1.00 0.00 C ATOM 145 O ALA A 10 -11.808 8.440 -5.276 1.00 0.00 O ATOM 146 CB ALA A 10 -8.700 7.580 -6.097 1.00 0.00 C ATOM 0 H ALA A 10 -7.997 6.873 -3.941 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.488 9.097 -4.658 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.192 7.981 -6.983 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.677 7.954 -6.050 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.686 6.491 -6.152 1.00 0.00 H new ATOM 152 N LYS A 11 -11.244 6.319 -4.962 1.00 0.00 N ATOM 153 CA LYS A 11 -12.587 5.854 -5.234 1.00 0.00 C ATOM 154 C LYS A 11 -13.515 6.019 -4.048 1.00 0.00 C ATOM 155 O LYS A 11 -14.653 6.469 -4.180 1.00 0.00 O ATOM 156 CB LYS A 11 -12.528 4.357 -5.668 1.00 0.00 C ATOM 157 CG LYS A 11 -13.830 3.704 -6.200 1.00 0.00 C ATOM 158 CD LYS A 11 -14.858 3.354 -5.106 1.00 0.00 C ATOM 159 CE LYS A 11 -15.971 2.389 -5.506 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.872 2.221 -4.343 1.00 0.00 N ATOM 0 H LYS A 11 -10.582 5.583 -4.716 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.996 6.468 -6.037 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.766 4.263 -6.442 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.187 3.774 -4.813 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.296 4.381 -6.916 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.571 2.795 -6.743 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.323 2.926 -4.258 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.317 4.280 -4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.523 2.777 -6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.553 1.428 -5.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.631 1.553 -4.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.331 1.852 -3.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.288 3.140 -4.090 1.00 0.00 H new ATOM 174 N PHE A 12 -13.067 5.634 -2.839 1.00 0.00 N ATOM 175 CA PHE A 12 -13.931 5.624 -1.675 1.00 0.00 C ATOM 176 C PHE A 12 -13.862 6.931 -0.942 1.00 0.00 C ATOM 177 O PHE A 12 -14.698 7.231 -0.094 1.00 0.00 O ATOM 178 CB PHE A 12 -13.574 4.478 -0.693 1.00 0.00 C ATOM 179 CG PHE A 12 -14.132 3.168 -1.179 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.460 2.821 -0.877 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.330 2.249 -1.873 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.974 1.570 -1.242 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.844 1.000 -2.254 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.165 0.659 -1.933 1.00 0.00 C ATOM 0 H PHE A 12 -12.111 5.329 -2.657 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.943 5.462 -2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.491 4.403 -0.592 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.971 4.703 0.297 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.091 3.527 -0.358 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.309 2.505 -2.116 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.991 1.309 -0.991 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.222 0.302 -2.794 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.559 -0.305 -2.218 1.00 0.00 H new ATOM 194 N GLY A 13 -12.924 7.795 -1.348 1.00 0.00 N ATOM 195 CA GLY A 13 -13.026 9.211 -1.114 1.00 0.00 C ATOM 196 C GLY A 13 -13.446 9.925 -2.366 1.00 0.00 C ATOM 197 O GLY A 13 -12.581 10.523 -2.997 1.00 0.00 O ATOM 0 H GLY A 13 -12.079 7.516 -1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.748 9.403 -0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.066 9.599 -0.773 1.00 0.00 H new ATOM 201 N PRO A 14 -14.711 10.015 -2.783 1.00 0.00 N ATOM 202 CA PRO A 14 -15.106 10.931 -3.848 1.00 0.00 C ATOM 203 C PRO A 14 -15.033 12.349 -3.327 1.00 0.00 C ATOM 204 O PRO A 14 -14.954 13.294 -4.101 1.00 0.00 O ATOM 205 CB PRO A 14 -16.539 10.495 -4.187 1.00 0.00 C ATOM 206 CG PRO A 14 -17.082 9.921 -2.874 1.00 0.00 C ATOM 207 CD PRO A 14 -15.849 9.250 -2.263 1.00 0.00 C ATOM 0 HA PRO A 14 -14.470 10.904 -4.733 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.140 11.337 -4.531 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.550 9.749 -4.982 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.481 10.701 -2.226 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -17.887 9.207 -3.047 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -15.881 9.280 -1.174 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.786 8.201 -2.552 1.00 0.00 H new ATOM 215 N LYS A 15 -15.043 12.519 -1.992 1.00 0.00 N ATOM 216 CA LYS A 15 -14.603 13.733 -1.354 1.00 0.00 C ATOM 217 C LYS A 15 -13.102 13.970 -1.526 1.00 0.00 C ATOM 218 O LYS A 15 -12.679 15.065 -1.882 1.00 0.00 O ATOM 219 CB LYS A 15 -14.957 13.701 0.156 1.00 0.00 C ATOM 220 CG LYS A 15 -14.765 15.033 0.913 1.00 0.00 C ATOM 221 CD LYS A 15 -16.032 15.913 1.007 1.00 0.00 C ATOM 222 CE LYS A 15 -16.516 16.506 -0.322 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.700 17.365 -0.086 1.00 0.00 N ATOM 0 H LYS A 15 -15.362 11.803 -1.339 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.124 14.558 -1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -15.997 13.390 0.261 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.346 12.938 0.638 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -14.416 14.814 1.922 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -13.978 15.605 0.420 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.838 15.317 1.435 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -15.836 16.730 1.701 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -15.718 17.089 -0.783 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -16.769 15.706 -1.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.025 17.765 -0.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.463 16.797 0.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.445 18.137 0.562 1.00 0.00 H new ATOM 237 N LEU A 16 -12.264 12.930 -1.314 1.00 0.00 N ATOM 238 CA LEU A 16 -10.822 12.992 -1.468 1.00 0.00 C ATOM 239 C LEU A 16 -10.359 13.220 -2.899 1.00 0.00 C ATOM 240 O LEU A 16 -9.470 14.024 -3.147 1.00 0.00 O ATOM 241 CB LEU A 16 -10.093 11.752 -0.899 1.00 0.00 C ATOM 242 CG LEU A 16 -10.307 11.513 0.611 1.00 0.00 C ATOM 243 CD1 LEU A 16 -9.649 10.191 1.030 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.753 12.664 1.465 1.00 0.00 C ATOM 0 H LEU A 16 -12.596 12.010 -1.025 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.547 13.867 -0.880 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.428 10.869 -1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.025 11.857 -1.088 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.382 11.464 0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.804 10.029 2.097 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.095 9.369 0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.580 10.235 0.821 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.927 12.451 2.520 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.683 12.766 1.287 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.256 13.592 1.195 1.00 0.00 H new ATOM 256 N PHE A 17 -10.962 12.569 -3.907 1.00 0.00 N ATOM 257 CA PHE A 17 -10.539 12.693 -5.295 1.00 0.00 C ATOM 258 C PHE A 17 -11.297 13.767 -6.058 1.00 0.00 C ATOM 259 O PHE A 17 -11.291 13.817 -7.289 1.00 0.00 O ATOM 260 CB PHE A 17 -10.655 11.335 -6.019 1.00 0.00 C ATOM 261 CG PHE A 17 -9.388 10.942 -6.742 1.00 0.00 C ATOM 262 CD1 PHE A 17 -8.159 10.860 -6.057 1.00 0.00 C ATOM 263 CD2 PHE A 17 -9.441 10.517 -8.079 1.00 0.00 C ATOM 264 CE1 PHE A 17 -7.018 10.345 -6.689 1.00 0.00 C ATOM 265 CE2 PHE A 17 -8.298 10.018 -8.720 1.00 0.00 C ATOM 266 CZ PHE A 17 -7.085 9.934 -8.025 1.00 0.00 C ATOM 0 H PHE A 17 -11.756 11.943 -3.773 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.495 13.005 -5.273 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -10.907 10.562 -5.293 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.476 11.380 -6.734 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.095 11.198 -5.033 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -10.374 10.575 -8.621 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -6.088 10.266 -6.145 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.353 9.698 -9.750 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.203 9.553 -8.519 1.00 0.00 H new HETATM 276 N ABA A 18 -11.935 14.684 -5.310 1.00 0.00 N HETATM 277 CA ABA A 18 -12.276 16.007 -5.797 1.00 0.00 C HETATM 278 C ABA A 18 -11.589 17.053 -4.921 1.00 0.00 C HETATM 279 O ABA A 18 -11.869 18.245 -5.025 1.00 0.00 O HETATM 280 CB ABA A 18 -13.813 16.244 -5.800 1.00 0.00 C HETATM 281 CG ABA A 18 -14.502 15.285 -6.744 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.305 14.260 -6.429 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -14.027 17.271 -6.097 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -14.207 16.115 -4.792 1.00 0.00 H new HETATM 0 HA ABA A 18 -11.931 16.092 -6.828 1.00 0.00 H new ATOM 287 N LEU A 19 -10.654 16.619 -4.045 1.00 0.00 N ATOM 288 CA LEU A 19 -9.896 17.478 -3.152 1.00 0.00 C ATOM 289 C LEU A 19 -8.406 17.337 -3.428 1.00 0.00 C ATOM 290 O LEU A 19 -7.769 18.236 -3.968 1.00 0.00 O ATOM 291 CB LEU A 19 -10.194 17.186 -1.658 1.00 0.00 C ATOM 292 CG LEU A 19 -9.393 18.043 -0.648 1.00 0.00 C ATOM 293 CD1 LEU A 19 -9.635 19.550 -0.833 1.00 0.00 C ATOM 294 CD2 LEU A 19 -9.718 17.625 0.793 1.00 0.00 C ATOM 0 H LEU A 19 -10.411 15.633 -3.949 1.00 0.00 H new ATOM 0 HA LEU A 19 -10.208 18.504 -3.348 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -11.258 17.341 -1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.988 16.134 -1.462 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.337 17.859 -0.846 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.050 20.105 -0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -9.333 19.846 -1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.694 19.768 -0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.145 18.239 1.488 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.783 17.762 0.980 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.457 16.576 0.935 1.00 0.00 H new ATOM 306 N VAL A 20 -7.814 16.181 -3.054 1.00 0.00 N ATOM 307 CA VAL A 20 -6.418 15.815 -3.244 1.00 0.00 C ATOM 308 C VAL A 20 -6.068 15.759 -4.723 1.00 0.00 C ATOM 309 O VAL A 20 -5.042 16.266 -5.174 1.00 0.00 O ATOM 310 CB VAL A 20 -6.109 14.463 -2.596 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.632 14.067 -2.812 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.414 14.546 -1.087 1.00 0.00 C ATOM 0 H VAL A 20 -8.341 15.444 -2.585 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.812 16.583 -2.763 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.733 13.700 -3.062 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.441 13.103 -2.341 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.427 13.996 -3.880 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.984 14.822 -2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.196 13.586 -0.618 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.796 15.320 -0.633 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.466 14.790 -0.941 1.00 0.00 H new ATOM 322 N THR A 21 -6.968 15.163 -5.524 1.00 0.00 N ATOM 323 CA THR A 21 -6.813 15.067 -6.965 1.00 0.00 C ATOM 324 C THR A 21 -7.990 15.731 -7.621 1.00 0.00 C ATOM 325 O THR A 21 -9.129 15.545 -7.216 1.00 0.00 O ATOM 326 CB THR A 21 -6.749 13.645 -7.497 1.00 0.00 C ATOM 327 OG1 THR A 21 -5.622 12.988 -6.946 1.00 0.00 O ATOM 328 CG2 THR A 21 -6.571 13.562 -9.024 1.00 0.00 C ATOM 0 H THR A 21 -7.826 14.735 -5.176 1.00 0.00 H new ATOM 0 HA THR A 21 -5.862 15.547 -7.195 1.00 0.00 H new ATOM 0 HB THR A 21 -7.699 13.188 -7.221 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.864 12.070 -6.704 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.534 12.516 -9.330 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.410 14.054 -9.515 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.643 14.057 -9.310 1.00 0.00 H new ATOM 336 N LYS A 22 -7.778 16.526 -8.683 1.00 0.00 N ATOM 337 CA LYS A 22 -8.863 17.055 -9.486 1.00 0.00 C ATOM 338 C LYS A 22 -9.447 16.064 -10.508 1.00 0.00 C ATOM 339 O LYS A 22 -9.266 16.202 -11.719 1.00 0.00 O ATOM 340 CB LYS A 22 -8.404 18.351 -10.229 1.00 0.00 C ATOM 341 CG LYS A 22 -7.128 18.222 -11.099 1.00 0.00 C ATOM 342 CD LYS A 22 -7.129 19.126 -12.354 1.00 0.00 C ATOM 343 CE LYS A 22 -8.139 18.680 -13.428 1.00 0.00 C ATOM 344 NZ LYS A 22 -8.066 19.549 -14.629 1.00 0.00 N ATOM 0 H LYS A 22 -6.851 16.811 -8.997 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.663 17.272 -8.778 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.221 18.689 -10.866 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.236 19.131 -9.486 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.258 18.466 -10.489 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.017 17.184 -11.412 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.356 20.149 -12.055 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.129 19.134 -12.787 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.940 17.647 -13.711 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.148 18.709 -13.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.757 19.224 -15.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.280 20.531 -14.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.109 19.502 -15.034 1.00 0.00 H new ATOM 358 N LYS A 23 -10.201 15.037 -10.067 1.00 0.00 N ATOM 359 CA LYS A 23 -10.995 14.240 -10.998 1.00 0.00 C ATOM 360 C LYS A 23 -12.450 14.676 -10.992 1.00 0.00 C ATOM 361 O LYS A 23 -13.251 14.198 -11.790 1.00 0.00 O ATOM 362 CB LYS A 23 -10.878 12.722 -10.718 1.00 0.00 C ATOM 363 CG LYS A 23 -9.663 12.061 -11.401 1.00 0.00 C ATOM 364 CD LYS A 23 -9.838 11.877 -12.924 1.00 0.00 C ATOM 365 CE LYS A 23 -8.701 11.072 -13.569 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.979 10.822 -15.004 1.00 0.00 N ATOM 0 H LYS A 23 -10.271 14.751 -9.090 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.586 14.419 -11.992 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.810 12.564 -9.642 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.788 12.227 -11.056 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.777 12.668 -11.216 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.484 11.088 -10.944 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.786 11.374 -13.116 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.895 12.857 -13.398 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.761 11.615 -13.465 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.580 10.123 -13.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.197 10.276 -15.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.864 10.284 -15.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.071 11.730 -15.503 1.00 0.00 H new HETATM 380 N ABA A 24 -12.804 15.658 -10.145 1.00 0.00 N HETATM 381 CA ABA A 24 -14.056 16.382 -10.233 1.00 0.00 C HETATM 382 C ABA A 24 -13.848 17.646 -11.052 1.00 0.00 C HETATM 383 O ABA A 24 -12.715 18.076 -11.300 1.00 0.00 O HETATM 384 CB ABA A 24 -14.600 16.767 -8.828 1.00 0.00 C HETATM 385 CG ABA A 24 -14.850 15.512 -8.024 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.582 14.890 -8.539 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.523 17.338 -8.927 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.884 17.406 -8.311 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.788 15.731 -10.711 1.00 0.00 H new TER 391 ABA A 24