USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 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+ 139:sc= 0.035 (180deg=0) USER MOD Single : A 7 SER OG : rot -35:sc= 1.26 USER MOD Single : A 11 LYS NZ :NH3+ -148:sc= 0.957 (180deg=0.513) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 18:sc= 0.974 USER MOD Single : A 22 LYS NZ :NH3+ -173:sc= 1.23 (180deg=1.13) USER MOD Single : A 23 LYS NZ :NH3+ 126:sc= 1.23 (180deg=0.522) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.637 3.524 -7.994 1.00 0.00 N ATOM 2 CA PHE A 1 3.010 4.237 -6.801 1.00 0.00 C ATOM 3 C PHE A 1 2.046 3.870 -5.690 1.00 0.00 C ATOM 4 O PHE A 1 0.842 3.784 -5.922 1.00 0.00 O ATOM 5 CB PHE A 1 3.002 5.769 -7.059 1.00 0.00 C ATOM 6 CG PHE A 1 3.478 6.546 -5.861 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.578 7.333 -5.123 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.817 6.461 -5.443 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.005 8.014 -3.977 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.243 7.136 -4.293 1.00 0.00 C ATOM 11 CZ PHE A 1 4.337 7.912 -3.560 1.00 0.00 C ATOM 0 H1 PHE A 1 2.726 4.154 -8.817 1.00 0.00 H new ATOM 0 H2 PHE A 1 3.262 2.702 -8.117 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.652 3.200 -7.911 1.00 0.00 H new ATOM 0 HA PHE A 1 4.022 3.958 -6.506 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.639 5.996 -7.914 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.993 6.087 -7.320 1.00 0.00 H new ATOM 0 HD1 PHE A 1 1.549 7.413 -5.442 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.521 5.872 -6.012 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.307 8.617 -3.415 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.271 7.058 -3.971 1.00 0.00 H new ATOM 0 HZ PHE A 1 4.666 8.432 -2.673 1.00 0.00 H new ATOM 21 N LEU A 2 2.611 3.558 -4.494 1.00 0.00 N ATOM 22 CA LEU A 2 1.870 3.057 -3.351 1.00 0.00 C ATOM 23 C LEU A 2 1.370 1.627 -3.606 1.00 0.00 C ATOM 24 O LEU A 2 1.491 1.094 -4.718 1.00 0.00 O ATOM 25 CB LEU A 2 0.769 4.003 -2.829 1.00 0.00 C ATOM 26 CG LEU A 2 1.295 5.253 -2.096 1.00 0.00 C ATOM 27 CD1 LEU A 2 0.165 6.260 -1.873 1.00 0.00 C ATOM 28 CD2 LEU A 2 1.949 4.907 -0.755 1.00 0.00 C ATOM 0 H LEU A 2 3.610 3.656 -4.314 1.00 0.00 H new ATOM 0 HA LEU A 2 2.580 3.020 -2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.153 4.323 -3.670 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.120 3.447 -2.152 1.00 0.00 H new ATOM 0 HG LEU A 2 2.059 5.696 -2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 2 0.555 7.136 -1.354 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.248 6.562 -2.835 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.618 5.800 -1.270 1.00 0.00 H new ATOM 0 HD21 LEU A 2 2.304 5.820 -0.277 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.219 4.419 -0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.791 4.235 -0.923 1.00 0.00 H new ATOM 40 N PRO A 3 0.851 0.894 -2.637 1.00 0.00 N ATOM 41 CA PRO A 3 -0.158 -0.108 -2.930 1.00 0.00 C ATOM 42 C PRO A 3 -1.458 0.533 -3.398 1.00 0.00 C ATOM 43 O PRO A 3 -1.574 1.756 -3.475 1.00 0.00 O ATOM 44 CB PRO A 3 -0.328 -0.835 -1.580 1.00 0.00 C ATOM 45 CG PRO A 3 -0.012 0.240 -0.539 1.00 0.00 C ATOM 46 CD PRO A 3 1.116 1.028 -1.203 1.00 0.00 C ATOM 0 HA PRO A 3 0.125 -0.781 -3.740 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.340 -1.222 -1.460 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.350 -1.684 -1.496 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.877 0.869 -0.331 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.302 -0.195 0.410 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.109 2.073 -0.892 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.093 0.624 -0.939 1.00 0.00 H new ATOM 54 N ILE A 4 -2.468 -0.278 -3.725 1.00 0.00 N ATOM 55 CA ILE A 4 -3.766 0.094 -4.311 1.00 0.00 C ATOM 56 C ILE A 4 -4.437 1.305 -3.684 1.00 0.00 C ATOM 57 O ILE A 4 -5.174 2.022 -4.342 1.00 0.00 O ATOM 58 CB ILE A 4 -4.695 -1.077 -4.480 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.061 -1.753 -3.140 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.062 -2.062 -5.478 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.109 -2.861 -3.278 1.00 0.00 C ATOM 0 H ILE A 4 -2.398 -1.285 -3.578 1.00 0.00 H new ATOM 0 HA ILE A 4 -3.511 0.431 -5.316 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.645 -0.718 -4.877 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.158 -2.172 -2.696 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.434 -0.996 -2.451 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -4.723 -2.918 -5.613 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.913 -1.564 -6.436 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.101 -2.403 -5.093 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.316 -3.290 -2.298 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.027 -2.444 -3.693 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.731 -3.639 -3.942 1.00 0.00 H new ATOM 73 N LEU A 5 -4.321 1.448 -2.341 1.00 0.00 N ATOM 74 CA LEU A 5 -4.849 2.496 -1.474 1.00 0.00 C ATOM 75 C LEU A 5 -4.904 3.921 -2.012 1.00 0.00 C ATOM 76 O LEU A 5 -5.866 4.639 -1.757 1.00 0.00 O ATOM 77 CB LEU A 5 -4.059 2.478 -0.144 1.00 0.00 C ATOM 78 CG LEU A 5 -3.824 1.073 0.483 1.00 0.00 C ATOM 79 CD1 LEU A 5 -3.045 1.205 1.799 1.00 0.00 C ATOM 80 CD2 LEU A 5 -5.122 0.288 0.737 1.00 0.00 C ATOM 0 H LEU A 5 -3.802 0.758 -1.798 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.902 2.238 -1.364 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.090 2.947 -0.312 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.590 3.095 0.581 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.248 0.508 -0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.886 0.216 2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.081 1.675 1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.614 1.818 2.499 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.882 -0.681 1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.758 0.848 1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.648 0.140 -0.206 1.00 0.00 H new ATOM 92 N ALA A 6 -3.945 4.340 -2.858 1.00 0.00 N ATOM 93 CA ALA A 6 -3.995 5.603 -3.577 1.00 0.00 C ATOM 94 C ALA A 6 -5.237 5.725 -4.470 1.00 0.00 C ATOM 95 O ALA A 6 -5.917 6.750 -4.538 1.00 0.00 O ATOM 96 CB ALA A 6 -2.744 5.703 -4.473 1.00 0.00 C ATOM 0 H ALA A 6 -3.106 3.795 -3.056 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.035 6.403 -2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -2.763 6.645 -5.021 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.848 5.662 -3.853 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.735 4.873 -5.179 1.00 0.00 H new ATOM 102 N SER A 7 -5.592 4.626 -5.165 1.00 0.00 N ATOM 103 CA SER A 7 -6.797 4.545 -5.973 1.00 0.00 C ATOM 104 C SER A 7 -8.060 4.339 -5.154 1.00 0.00 C ATOM 105 O SER A 7 -9.163 4.630 -5.615 1.00 0.00 O ATOM 106 CB SER A 7 -6.719 3.415 -7.046 1.00 0.00 C ATOM 107 OG SER A 7 -6.807 2.096 -6.500 1.00 0.00 O ATOM 0 H SER A 7 -5.037 3.770 -5.173 1.00 0.00 H new ATOM 0 HA SER A 7 -6.855 5.516 -6.465 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.525 3.555 -7.767 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.781 3.510 -7.593 1.00 0.00 H new ATOM 0 HG SER A 7 -6.356 2.071 -5.630 1.00 0.00 H new ATOM 113 N LEU A 8 -7.954 3.867 -3.893 1.00 0.00 N ATOM 114 CA LEU A 8 -9.081 3.857 -2.977 1.00 0.00 C ATOM 115 C LEU A 8 -9.537 5.246 -2.609 1.00 0.00 C ATOM 116 O LEU A 8 -10.736 5.515 -2.585 1.00 0.00 O ATOM 117 CB LEU A 8 -8.858 3.032 -1.683 1.00 0.00 C ATOM 118 CG LEU A 8 -8.699 1.510 -1.893 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.491 0.825 -0.536 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.909 0.868 -2.593 1.00 0.00 C ATOM 0 H LEU A 8 -7.092 3.490 -3.500 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.864 3.354 -3.545 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.967 3.408 -1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.699 3.204 -1.012 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.834 1.371 -2.542 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.379 -0.249 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.593 1.222 -0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.353 1.015 0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.736 -0.202 -2.711 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.804 1.026 -1.991 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.046 1.324 -3.574 1.00 0.00 H new ATOM 132 N ALA A 9 -8.592 6.187 -2.408 1.00 0.00 N ATOM 133 CA ALA A 9 -8.905 7.594 -2.302 1.00 0.00 C ATOM 134 C ALA A 9 -9.607 8.105 -3.550 1.00 0.00 C ATOM 135 O ALA A 9 -10.626 8.782 -3.472 1.00 0.00 O ATOM 136 CB ALA A 9 -7.617 8.396 -2.020 1.00 0.00 C ATOM 0 H ALA A 9 -7.598 5.976 -2.317 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.595 7.732 -1.469 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.858 9.456 -1.941 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.173 8.054 -1.085 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.909 8.245 -2.835 1.00 0.00 H new ATOM 142 N ALA A 10 -9.110 7.715 -4.739 1.00 0.00 N ATOM 143 CA ALA A 10 -9.722 8.018 -6.017 1.00 0.00 C ATOM 144 C ALA A 10 -11.124 7.486 -6.272 1.00 0.00 C ATOM 145 O ALA A 10 -11.955 8.159 -6.886 1.00 0.00 O ATOM 146 CB ALA A 10 -8.784 7.574 -7.164 1.00 0.00 C ATOM 0 H ALA A 10 -8.253 7.169 -4.824 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.859 9.099 -5.982 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.248 7.804 -8.123 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.835 8.104 -7.084 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.607 6.501 -7.094 1.00 0.00 H new ATOM 152 N LYS A 11 -11.431 6.252 -5.860 1.00 0.00 N ATOM 153 CA LYS A 11 -12.742 5.683 -6.045 1.00 0.00 C ATOM 154 C LYS A 11 -13.717 5.933 -4.923 1.00 0.00 C ATOM 155 O LYS A 11 -14.868 6.290 -5.157 1.00 0.00 O ATOM 156 CB LYS A 11 -12.618 4.149 -6.298 1.00 0.00 C ATOM 157 CG LYS A 11 -13.940 3.420 -6.682 1.00 0.00 C ATOM 158 CD LYS A 11 -14.705 2.837 -5.476 1.00 0.00 C ATOM 159 CE LYS A 11 -16.083 2.273 -5.815 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.786 1.924 -4.557 1.00 0.00 N ATOM 0 H LYS A 11 -10.770 5.632 -5.392 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.159 6.198 -6.910 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.891 3.988 -7.094 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.215 3.682 -5.399 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.590 4.120 -7.208 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.710 2.613 -7.378 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.103 2.047 -5.027 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.820 3.617 -4.723 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.661 3.005 -6.378 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -15.983 1.391 -6.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.407 1.106 -4.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.088 1.686 -3.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.357 2.734 -4.242 1.00 0.00 H new ATOM 174 N PHE A 12 -13.309 5.731 -3.658 1.00 0.00 N ATOM 175 CA PHE A 12 -14.225 5.793 -2.536 1.00 0.00 C ATOM 176 C PHE A 12 -14.261 7.150 -1.917 1.00 0.00 C ATOM 177 O PHE A 12 -15.140 7.469 -1.120 1.00 0.00 O ATOM 178 CB PHE A 12 -13.832 4.786 -1.409 1.00 0.00 C ATOM 179 CG PHE A 12 -14.366 3.405 -1.670 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.664 3.070 -1.243 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.553 2.404 -2.228 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.133 1.756 -1.350 1.00 0.00 C ATOM 183 CE2 PHE A 12 -14.025 1.090 -2.345 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.311 0.762 -1.896 1.00 0.00 C ATOM 0 H PHE A 12 -12.344 5.523 -3.400 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.202 5.541 -2.948 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.746 4.744 -1.324 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.213 5.146 -0.453 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.305 3.834 -0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.558 2.649 -2.569 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.128 1.508 -1.012 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.396 0.328 -2.782 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.668 -0.255 -1.971 1.00 0.00 H new ATOM 194 N GLY A 13 -13.342 8.040 -2.332 1.00 0.00 N ATOM 195 CA GLY A 13 -13.387 9.422 -1.967 1.00 0.00 C ATOM 196 C GLY A 13 -13.715 10.285 -3.140 1.00 0.00 C ATOM 197 O GLY A 13 -12.821 10.919 -3.686 1.00 0.00 O ATOM 0 H GLY A 13 -12.554 7.796 -2.932 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.132 9.569 -1.185 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.425 9.721 -1.551 1.00 0.00 H new ATOM 201 N PRO A 14 -14.974 10.498 -3.573 1.00 0.00 N ATOM 202 CA PRO A 14 -15.316 11.653 -4.367 1.00 0.00 C ATOM 203 C PRO A 14 -15.130 12.916 -3.560 1.00 0.00 C ATOM 204 O PRO A 14 -14.743 13.941 -4.123 1.00 0.00 O ATOM 205 CB PRO A 14 -16.789 11.390 -4.773 1.00 0.00 C ATOM 206 CG PRO A 14 -17.350 10.520 -3.634 1.00 0.00 C ATOM 207 CD PRO A 14 -16.131 9.690 -3.186 1.00 0.00 C ATOM 0 HA PRO A 14 -14.686 11.796 -5.245 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.346 12.322 -4.873 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.851 10.877 -5.733 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.743 11.129 -2.820 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.165 9.883 -3.978 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.147 9.510 -2.111 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.115 8.715 -3.673 1.00 0.00 H new ATOM 215 N LYS A 15 -15.352 12.851 -2.232 1.00 0.00 N ATOM 216 CA LYS A 15 -14.939 13.888 -1.308 1.00 0.00 C ATOM 217 C LYS A 15 -13.423 14.046 -1.217 1.00 0.00 C ATOM 218 O LYS A 15 -12.909 15.162 -1.232 1.00 0.00 O ATOM 219 CB LYS A 15 -15.519 13.615 0.112 1.00 0.00 C ATOM 220 CG LYS A 15 -15.133 14.637 1.215 1.00 0.00 C ATOM 221 CD LYS A 15 -15.636 16.075 0.950 1.00 0.00 C ATOM 222 CE LYS A 15 -15.126 17.131 1.949 1.00 0.00 C ATOM 223 NZ LYS A 15 -15.584 16.834 3.331 1.00 0.00 N ATOM 0 H LYS A 15 -15.826 12.067 -1.783 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.337 14.822 -1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -16.606 13.584 0.038 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -15.192 12.625 0.432 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -15.534 14.294 2.169 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -14.048 14.656 1.313 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.335 16.371 -0.055 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.726 16.073 0.969 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -14.037 17.162 1.924 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -15.480 18.118 1.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -15.224 17.563 3.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -16.624 16.828 3.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.225 15.903 3.623 1.00 0.00 H new ATOM 237 N LEU A 16 -12.661 12.928 -1.123 1.00 0.00 N ATOM 238 CA LEU A 16 -11.210 12.990 -1.047 1.00 0.00 C ATOM 239 C LEU A 16 -10.546 13.414 -2.334 1.00 0.00 C ATOM 240 O LEU A 16 -9.678 14.273 -2.335 1.00 0.00 O ATOM 241 CB LEU A 16 -10.570 11.647 -0.569 1.00 0.00 C ATOM 242 CG LEU A 16 -11.012 11.167 0.821 1.00 0.00 C ATOM 243 CD1 LEU A 16 -10.441 9.776 1.085 1.00 0.00 C ATOM 244 CD2 LEU A 16 -10.575 12.128 1.932 1.00 0.00 C ATOM 0 H LEU A 16 -13.042 11.982 -1.099 1.00 0.00 H new ATOM 0 HA LEU A 16 -11.026 13.763 -0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.809 10.871 -1.296 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.486 11.760 -0.568 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.101 11.134 0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.755 9.435 2.072 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.808 9.083 0.328 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.352 9.816 1.044 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.910 11.746 2.896 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.488 12.213 1.933 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.015 13.110 1.758 1.00 0.00 H new ATOM 256 N PHE A 17 -10.895 12.839 -3.491 1.00 0.00 N ATOM 257 CA PHE A 17 -10.100 12.958 -4.717 1.00 0.00 C ATOM 258 C PHE A 17 -10.667 13.952 -5.694 1.00 0.00 C ATOM 259 O PHE A 17 -10.409 13.920 -6.906 1.00 0.00 O ATOM 260 CB PHE A 17 -10.035 11.574 -5.382 1.00 0.00 C ATOM 261 CG PHE A 17 -8.696 11.214 -5.970 1.00 0.00 C ATOM 262 CD1 PHE A 17 -7.642 10.813 -5.133 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.495 11.216 -7.358 1.00 0.00 C ATOM 264 CE1 PHE A 17 -6.387 10.486 -5.666 1.00 0.00 C ATOM 265 CE2 PHE A 17 -7.256 10.863 -7.905 1.00 0.00 C ATOM 266 CZ PHE A 17 -6.202 10.474 -7.061 1.00 0.00 C ATOM 0 H PHE A 17 -11.739 12.277 -3.603 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.110 13.320 -4.440 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -10.306 10.819 -4.644 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -10.785 11.531 -6.171 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -7.800 10.756 -4.066 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -9.307 11.494 -8.014 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -5.565 10.244 -5.008 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -7.110 10.890 -8.975 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.255 10.168 -7.481 1.00 0.00 H new HETATM 276 N ABA A 18 -11.448 14.923 -5.187 1.00 0.00 N HETATM 277 CA ABA A 18 -11.554 16.227 -5.827 1.00 0.00 C HETATM 278 C ABA A 18 -10.813 17.241 -4.962 1.00 0.00 C HETATM 279 O ABA A 18 -10.861 18.455 -5.257 1.00 0.00 O HETATM 280 CB ABA A 18 -13.042 16.648 -6.015 1.00 0.00 C HETATM 281 CG ABA A 18 -13.796 15.665 -6.885 1.00 0.00 C HETATM 0 HG3 ABA A 18 -13.775 14.678 -6.422 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.086 17.640 -6.465 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.526 16.718 -5.041 1.00 0.00 H new HETATM 0 HA ABA A 18 -11.109 16.182 -6.821 1.00 0.00 H new ATOM 287 N LEU A 19 -10.073 16.799 -3.916 1.00 0.00 N ATOM 288 CA LEU A 19 -9.256 17.655 -3.084 1.00 0.00 C ATOM 289 C LEU A 19 -7.814 17.174 -3.020 1.00 0.00 C ATOM 290 O LEU A 19 -6.884 17.961 -3.190 1.00 0.00 O ATOM 291 CB LEU A 19 -9.845 17.726 -1.635 1.00 0.00 C ATOM 292 CG LEU A 19 -9.085 18.668 -0.677 1.00 0.00 C ATOM 293 CD1 LEU A 19 -9.083 20.123 -1.166 1.00 0.00 C ATOM 294 CD2 LEU A 19 -9.667 18.578 0.730 1.00 0.00 C ATOM 0 H LEU A 19 -10.041 15.818 -3.639 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.264 18.647 -3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -10.884 18.051 -1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.849 16.723 -1.209 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.047 18.337 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.536 20.744 -0.457 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.603 20.178 -2.143 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.109 20.481 -1.246 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.120 19.248 1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.718 18.867 0.708 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.579 17.555 1.095 1.00 0.00 H new ATOM 306 N VAL A 20 -7.561 15.879 -2.731 1.00 0.00 N ATOM 307 CA VAL A 20 -6.258 15.227 -2.694 1.00 0.00 C ATOM 308 C VAL A 20 -5.622 15.177 -4.054 1.00 0.00 C ATOM 309 O VAL A 20 -4.414 15.153 -4.229 1.00 0.00 O ATOM 310 CB VAL A 20 -6.375 13.830 -2.100 1.00 0.00 C ATOM 311 CG1 VAL A 20 -5.043 13.039 -2.156 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.810 13.936 -0.614 1.00 0.00 C ATOM 0 H VAL A 20 -8.316 15.231 -2.505 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.609 15.824 -2.053 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.113 13.295 -2.698 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.188 12.051 -1.719 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.726 12.933 -3.193 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.277 13.575 -1.595 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.894 12.937 -0.187 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.067 14.507 -0.057 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.775 14.439 -0.552 1.00 0.00 H new ATOM 322 N THR A 21 -6.445 15.152 -5.100 1.00 0.00 N ATOM 323 CA THR A 21 -6.067 15.168 -6.505 1.00 0.00 C ATOM 324 C THR A 21 -7.357 15.631 -7.175 1.00 0.00 C ATOM 325 O THR A 21 -8.361 15.757 -6.480 1.00 0.00 O ATOM 326 CB THR A 21 -5.568 13.820 -7.020 1.00 0.00 C ATOM 327 OG1 THR A 21 -4.273 13.576 -6.498 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.382 13.693 -8.538 1.00 0.00 C ATOM 0 H THR A 21 -7.457 15.118 -4.977 1.00 0.00 H new ATOM 0 HA THR A 21 -5.214 15.815 -6.712 1.00 0.00 H new ATOM 0 HB THR A 21 -6.349 13.127 -6.707 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.114 14.163 -5.729 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.025 12.692 -8.778 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.335 13.868 -9.037 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.654 14.429 -8.878 1.00 0.00 H new ATOM 336 N LYS A 22 -7.371 15.968 -8.480 1.00 0.00 N ATOM 337 CA LYS A 22 -8.573 16.324 -9.182 1.00 0.00 C ATOM 338 C LYS A 22 -9.013 15.218 -10.111 1.00 0.00 C ATOM 339 O LYS A 22 -8.382 14.947 -11.120 1.00 0.00 O ATOM 340 CB LYS A 22 -8.254 17.582 -10.056 1.00 0.00 C ATOM 341 CG LYS A 22 -9.307 18.006 -11.127 1.00 0.00 C ATOM 342 CD LYS A 22 -8.696 19.032 -12.137 1.00 0.00 C ATOM 343 CE LYS A 22 -9.337 19.001 -13.532 1.00 0.00 C ATOM 344 NZ LYS A 22 -10.726 19.449 -13.499 1.00 0.00 N ATOM 0 H LYS A 22 -6.533 15.994 -9.060 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.365 16.510 -8.457 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.099 18.427 -9.385 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.308 17.404 -10.567 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.659 17.126 -11.665 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.174 18.447 -10.635 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.799 20.036 -11.725 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.628 18.836 -12.236 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.766 19.636 -14.209 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.291 17.988 -13.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.160 19.303 -14.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.250 18.904 -12.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.759 20.460 -13.256 1.00 0.00 H new ATOM 358 N LYS A 23 -10.178 14.604 -9.862 1.00 0.00 N ATOM 359 CA LYS A 23 -10.953 13.940 -10.900 1.00 0.00 C ATOM 360 C LYS A 23 -12.281 14.655 -11.101 1.00 0.00 C ATOM 361 O LYS A 23 -13.195 14.178 -11.760 1.00 0.00 O ATOM 362 CB LYS A 23 -11.171 12.447 -10.567 1.00 0.00 C ATOM 363 CG LYS A 23 -12.037 12.183 -9.348 1.00 0.00 C ATOM 364 CD LYS A 23 -12.056 10.710 -8.946 1.00 0.00 C ATOM 365 CE LYS A 23 -12.929 9.839 -9.836 1.00 0.00 C ATOM 366 NZ LYS A 23 -12.773 8.432 -9.489 1.00 0.00 N ATOM 0 H LYS A 23 -10.602 14.558 -8.936 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.390 13.987 -11.832 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.626 11.960 -11.430 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.199 11.979 -10.412 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.671 12.779 -8.512 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.056 12.513 -9.553 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.036 10.325 -8.966 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.408 10.629 -7.918 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.973 10.132 -9.729 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.660 9.993 -10.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.707 8.016 -9.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.325 7.927 -10.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.175 8.348 -8.642 1.00 0.00 H new HETATM 380 N ABA A 24 -12.444 15.828 -10.461 1.00 0.00 N HETATM 381 CA ABA A 24 -13.670 16.613 -10.464 1.00 0.00 C HETATM 382 C ABA A 24 -13.562 17.837 -11.362 1.00 0.00 C HETATM 383 O ABA A 24 -12.488 18.213 -11.828 1.00 0.00 O HETATM 384 CB ABA A 24 -14.029 17.064 -9.023 1.00 0.00 C HETATM 385 CG ABA A 24 -14.250 15.851 -8.141 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.067 15.252 -8.544 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -14.927 17.681 -9.039 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.227 17.679 -8.615 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.458 15.971 -10.858 1.00 0.00 H new TER 391 ABA A 24