USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 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+ -144:sc= 0.607 (180deg=-0.0535) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -144:sc= 0.683 (180deg=0.225) USER MOD Single : A 15 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00274) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -172:sc= 1.25 (180deg=1.2) USER MOD Single : A 23 LYS NZ :NH3+ -129:sc= 0.927 (180deg=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 5.075 2.689 -5.704 1.00 0.00 N ATOM 2 CA PHE A 1 5.401 3.346 -4.461 1.00 0.00 C ATOM 3 C PHE A 1 4.347 3.054 -3.417 1.00 0.00 C ATOM 4 O PHE A 1 4.594 2.382 -2.420 1.00 0.00 O ATOM 5 CB PHE A 1 5.710 4.870 -4.657 1.00 0.00 C ATOM 6 CG PHE A 1 4.553 5.704 -5.171 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.158 5.659 -6.521 1.00 0.00 C ATOM 8 CD2 PHE A 1 3.829 6.526 -4.286 1.00 0.00 C ATOM 9 CE1 PHE A 1 3.051 6.392 -6.969 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.720 7.257 -4.728 1.00 0.00 C ATOM 11 CZ PHE A 1 2.329 7.186 -6.070 1.00 0.00 C ATOM 0 H1 PHE A 1 5.949 2.364 -6.164 1.00 0.00 H new ATOM 0 H2 PHE A 1 4.459 1.873 -5.514 1.00 0.00 H new ATOM 0 H3 PHE A 1 4.581 3.357 -6.330 1.00 0.00 H new ATOM 0 HA PHE A 1 6.334 2.930 -4.081 1.00 0.00 H new ATOM 0 HB2 PHE A 1 6.039 5.283 -3.703 1.00 0.00 H new ATOM 0 HB3 PHE A 1 6.544 4.968 -5.352 1.00 0.00 H new ATOM 0 HD1 PHE A 1 4.715 5.052 -7.220 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.134 6.593 -3.252 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.755 6.344 -8.007 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.167 7.874 -4.035 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.470 7.744 -6.412 1.00 0.00 H new ATOM 21 N LEU A 2 3.116 3.519 -3.662 1.00 0.00 N ATOM 22 CA LEU A 2 1.945 3.156 -2.920 1.00 0.00 C ATOM 23 C LEU A 2 1.023 2.631 -3.998 1.00 0.00 C ATOM 24 O LEU A 2 1.061 3.190 -5.096 1.00 0.00 O ATOM 25 CB LEU A 2 1.325 4.415 -2.263 1.00 0.00 C ATOM 26 CG LEU A 2 0.134 4.158 -1.319 1.00 0.00 C ATOM 27 CD1 LEU A 2 0.573 3.401 -0.058 1.00 0.00 C ATOM 28 CD2 LEU A 2 -0.525 5.483 -0.912 1.00 0.00 C ATOM 0 H LEU A 2 2.922 4.181 -4.413 1.00 0.00 H new ATOM 0 HA LEU A 2 2.136 2.442 -2.119 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.104 4.931 -1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.999 5.092 -3.053 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.585 3.544 -1.861 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.290 3.236 0.586 1.00 0.00 H new ATOM 0 HD12 LEU A 2 1.003 2.440 -0.342 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.319 3.988 0.478 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.364 5.283 -0.246 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.204 6.110 -0.399 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -0.884 5.999 -1.802 1.00 0.00 H new ATOM 40 N PRO A 3 0.194 1.617 -3.802 1.00 0.00 N ATOM 41 CA PRO A 3 -0.539 1.088 -4.938 1.00 0.00 C ATOM 42 C PRO A 3 -1.989 1.480 -4.764 1.00 0.00 C ATOM 43 O PRO A 3 -2.302 2.666 -4.682 1.00 0.00 O ATOM 44 CB PRO A 3 -0.280 -0.430 -4.797 1.00 0.00 C ATOM 45 CG PRO A 3 -0.233 -0.680 -3.285 1.00 0.00 C ATOM 46 CD PRO A 3 0.426 0.600 -2.765 1.00 0.00 C ATOM 0 HA PRO A 3 -0.252 1.446 -5.927 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.071 -1.012 -5.270 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.656 -0.718 -5.275 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -1.228 -0.825 -2.865 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.349 -1.567 -3.037 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -0.009 0.905 -1.813 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.492 0.450 -2.595 1.00 0.00 H new ATOM 54 N ILE A 4 -2.896 0.496 -4.654 1.00 0.00 N ATOM 55 CA ILE A 4 -4.325 0.650 -4.500 1.00 0.00 C ATOM 56 C ILE A 4 -4.790 1.601 -3.420 1.00 0.00 C ATOM 57 O ILE A 4 -5.872 2.154 -3.525 1.00 0.00 O ATOM 58 CB ILE A 4 -5.055 -0.689 -4.348 1.00 0.00 C ATOM 59 CG1 ILE A 4 -4.631 -1.481 -3.084 1.00 0.00 C ATOM 60 CG2 ILE A 4 -4.845 -1.506 -5.643 1.00 0.00 C ATOM 61 CD1 ILE A 4 -5.501 -2.720 -2.828 1.00 0.00 C ATOM 0 H ILE A 4 -2.618 -0.485 -4.673 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.599 1.120 -5.445 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.117 -0.490 -4.202 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.591 -1.790 -3.188 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.682 -0.823 -2.216 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.357 -2.464 -5.556 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.250 -0.954 -6.491 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.779 -1.677 -5.797 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.153 -3.230 -1.930 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.538 -2.414 -2.693 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.430 -3.397 -3.680 1.00 0.00 H new ATOM 73 N LEU A 5 -4.028 1.812 -2.335 1.00 0.00 N ATOM 74 CA LEU A 5 -4.408 2.703 -1.254 1.00 0.00 C ATOM 75 C LEU A 5 -4.631 4.155 -1.673 1.00 0.00 C ATOM 76 O LEU A 5 -5.589 4.791 -1.237 1.00 0.00 O ATOM 77 CB LEU A 5 -3.401 2.583 -0.084 1.00 0.00 C ATOM 78 CG LEU A 5 -3.192 1.136 0.434 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.172 1.107 1.581 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.498 0.478 0.907 1.00 0.00 C ATOM 0 H LEU A 5 -3.125 1.360 -2.193 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.390 2.371 -0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.440 2.984 -0.405 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.746 3.206 0.742 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.815 0.564 -0.414 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.043 0.082 1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.216 1.494 1.228 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.532 1.725 2.404 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.290 -0.533 1.258 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.927 1.064 1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.205 0.436 0.078 1.00 0.00 H new ATOM 92 N ALA A 6 -3.805 4.689 -2.600 1.00 0.00 N ATOM 93 CA ALA A 6 -4.044 5.980 -3.224 1.00 0.00 C ATOM 94 C ALA A 6 -5.345 5.999 -4.030 1.00 0.00 C ATOM 95 O ALA A 6 -6.175 6.904 -3.936 1.00 0.00 O ATOM 96 CB ALA A 6 -2.874 6.287 -4.182 1.00 0.00 C ATOM 0 H ALA A 6 -2.957 4.225 -2.927 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.124 6.725 -2.433 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.038 7.253 -4.659 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -1.941 6.314 -3.620 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -2.816 5.511 -4.945 1.00 0.00 H new ATOM 102 N SER A 7 -5.569 4.932 -4.818 1.00 0.00 N ATOM 103 CA SER A 7 -6.774 4.711 -5.595 1.00 0.00 C ATOM 104 C SER A 7 -8.027 4.538 -4.761 1.00 0.00 C ATOM 105 O SER A 7 -9.098 4.999 -5.133 1.00 0.00 O ATOM 106 CB SER A 7 -6.685 3.429 -6.469 1.00 0.00 C ATOM 107 OG SER A 7 -5.445 3.363 -7.171 1.00 0.00 O ATOM 0 H SER A 7 -4.886 4.183 -4.926 1.00 0.00 H new ATOM 0 HA SER A 7 -6.844 5.616 -6.198 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.794 2.548 -5.837 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.510 3.415 -7.182 1.00 0.00 H new ATOM 0 HG SER A 7 -5.418 2.545 -7.711 1.00 0.00 H new ATOM 113 N LEU A 8 -7.946 3.840 -3.617 1.00 0.00 N ATOM 114 CA LEU A 8 -9.021 3.672 -2.665 1.00 0.00 C ATOM 115 C LEU A 8 -9.438 4.949 -1.988 1.00 0.00 C ATOM 116 O LEU A 8 -10.633 5.199 -1.842 1.00 0.00 O ATOM 117 CB LEU A 8 -8.689 2.629 -1.566 1.00 0.00 C ATOM 118 CG LEU A 8 -8.720 1.157 -2.030 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.216 0.248 -0.902 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.125 0.701 -2.455 1.00 0.00 C ATOM 0 H LEU A 8 -7.090 3.364 -3.332 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.851 3.315 -3.275 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.698 2.847 -1.167 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.397 2.750 -0.746 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.071 1.083 -2.902 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.239 -0.790 -1.233 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.194 0.523 -0.642 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.856 0.364 -0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.089 -0.341 -2.772 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.810 0.801 -1.613 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.474 1.320 -3.282 1.00 0.00 H new ATOM 132 N ALA A 9 -8.472 5.808 -1.600 1.00 0.00 N ATOM 133 CA ALA A 9 -8.758 7.122 -1.059 1.00 0.00 C ATOM 134 C ALA A 9 -9.553 7.958 -2.045 1.00 0.00 C ATOM 135 O ALA A 9 -10.597 8.518 -1.726 1.00 0.00 O ATOM 136 CB ALA A 9 -7.432 7.821 -0.700 1.00 0.00 C ATOM 0 H ALA A 9 -7.476 5.595 -1.659 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.365 7.011 -0.161 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.641 8.810 -0.292 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.898 7.228 0.042 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.819 7.920 -1.596 1.00 0.00 H new ATOM 142 N ALA A 10 -9.117 7.946 -3.311 1.00 0.00 N ATOM 143 CA ALA A 10 -9.841 8.511 -4.416 1.00 0.00 C ATOM 144 C ALA A 10 -11.212 7.869 -4.712 1.00 0.00 C ATOM 145 O ALA A 10 -12.228 8.533 -4.884 1.00 0.00 O ATOM 146 CB ALA A 10 -8.912 8.342 -5.632 1.00 0.00 C ATOM 0 H ALA A 10 -8.227 7.529 -3.584 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.087 9.546 -4.177 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.396 8.751 -6.519 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -7.977 8.872 -5.452 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.705 7.283 -5.787 1.00 0.00 H new ATOM 152 N LYS A 11 -11.312 6.536 -4.786 1.00 0.00 N ATOM 153 CA LYS A 11 -12.559 5.879 -5.121 1.00 0.00 C ATOM 154 C LYS A 11 -13.621 5.913 -4.032 1.00 0.00 C ATOM 155 O LYS A 11 -14.810 6.099 -4.299 1.00 0.00 O ATOM 156 CB LYS A 11 -12.292 4.400 -5.542 1.00 0.00 C ATOM 157 CG LYS A 11 -13.532 3.587 -5.988 1.00 0.00 C ATOM 158 CD LYS A 11 -14.231 2.831 -4.836 1.00 0.00 C ATOM 159 CE LYS A 11 -15.762 2.819 -4.940 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.359 2.510 -3.621 1.00 0.00 N ATOM 0 H LYS A 11 -10.534 5.898 -4.616 1.00 0.00 H new ATOM 0 HA LYS A 11 -12.968 6.457 -5.950 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.570 4.400 -6.358 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.826 3.883 -4.703 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.249 4.263 -6.454 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -13.229 2.869 -6.750 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.870 1.803 -4.817 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.944 3.287 -3.888 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.118 3.788 -5.291 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.079 2.078 -5.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.212 1.929 -3.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.671 1.988 -3.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.615 3.396 -3.140 1.00 0.00 H new ATOM 174 N PHE A 12 -13.244 5.666 -2.764 1.00 0.00 N ATOM 175 CA PHE A 12 -14.210 5.612 -1.684 1.00 0.00 C ATOM 176 C PHE A 12 -14.505 6.969 -1.121 1.00 0.00 C ATOM 177 O PHE A 12 -15.593 7.211 -0.603 1.00 0.00 O ATOM 178 CB PHE A 12 -13.752 4.673 -0.535 1.00 0.00 C ATOM 179 CG PHE A 12 -14.260 3.279 -0.772 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.540 2.917 -0.317 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.467 2.314 -1.411 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.013 1.609 -0.480 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.940 1.006 -1.588 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.212 0.652 -1.118 1.00 0.00 C ATOM 0 H PHE A 12 -12.279 5.503 -2.477 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.121 5.209 -2.126 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.664 4.666 -0.473 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.123 5.046 0.420 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.165 3.655 0.163 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.484 2.581 -1.770 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.993 1.338 -0.115 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.324 0.272 -2.086 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.575 -0.357 -1.247 1.00 0.00 H new ATOM 194 N GLY A 13 -13.572 7.912 -1.277 1.00 0.00 N ATOM 195 CA GLY A 13 -13.849 9.300 -1.025 1.00 0.00 C ATOM 196 C GLY A 13 -14.026 10.028 -2.315 1.00 0.00 C ATOM 197 O GLY A 13 -13.027 10.535 -2.798 1.00 0.00 O ATOM 0 H GLY A 13 -12.617 7.722 -1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.749 9.395 -0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -13.032 9.745 -0.456 1.00 0.00 H new ATOM 201 N PRO A 14 -15.187 10.230 -2.929 1.00 0.00 N ATOM 202 CA PRO A 14 -15.338 11.216 -3.999 1.00 0.00 C ATOM 203 C PRO A 14 -15.083 12.613 -3.459 1.00 0.00 C ATOM 204 O PRO A 14 -14.606 13.480 -4.189 1.00 0.00 O ATOM 205 CB PRO A 14 -16.774 11.001 -4.506 1.00 0.00 C ATOM 206 CG PRO A 14 -17.512 10.355 -3.326 1.00 0.00 C ATOM 207 CD PRO A 14 -16.431 9.510 -2.652 1.00 0.00 C ATOM 0 HA PRO A 14 -14.624 11.102 -4.815 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.238 11.945 -4.794 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.791 10.356 -5.385 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.918 11.105 -2.647 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.349 9.743 -3.662 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.608 9.418 -1.580 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.405 8.499 -3.058 1.00 0.00 H new ATOM 215 N LYS A 15 -15.361 12.808 -2.152 1.00 0.00 N ATOM 216 CA LYS A 15 -14.907 13.932 -1.361 1.00 0.00 C ATOM 217 C LYS A 15 -13.387 14.032 -1.293 1.00 0.00 C ATOM 218 O LYS A 15 -12.820 15.103 -1.483 1.00 0.00 O ATOM 219 CB LYS A 15 -15.411 13.796 0.107 1.00 0.00 C ATOM 220 CG LYS A 15 -16.918 14.043 0.311 1.00 0.00 C ATOM 221 CD LYS A 15 -17.341 15.528 0.244 1.00 0.00 C ATOM 222 CE LYS A 15 -16.771 16.456 1.336 1.00 0.00 C ATOM 223 NZ LYS A 15 -17.181 16.018 2.694 1.00 0.00 N ATOM 0 H LYS A 15 -15.930 12.153 -1.615 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.307 14.820 -1.851 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -15.172 12.794 0.464 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.857 14.498 0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -17.470 13.487 -0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -17.211 13.639 1.280 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.046 15.923 -0.728 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -18.429 15.575 0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -15.683 16.470 1.271 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -17.114 17.476 1.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.794 16.674 3.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.219 16.012 2.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -16.817 15.060 2.874 1.00 0.00 H new ATOM 237 N LEU A 16 -12.693 12.903 -1.031 1.00 0.00 N ATOM 238 CA LEU A 16 -11.246 12.846 -1.018 1.00 0.00 C ATOM 239 C LEU A 16 -10.639 13.007 -2.397 1.00 0.00 C ATOM 240 O LEU A 16 -9.677 13.739 -2.556 1.00 0.00 O ATOM 241 CB LEU A 16 -10.688 11.559 -0.377 1.00 0.00 C ATOM 242 CG LEU A 16 -11.025 11.370 1.115 1.00 0.00 C ATOM 243 CD1 LEU A 16 -10.540 9.989 1.579 1.00 0.00 C ATOM 244 CD2 LEU A 16 -10.398 12.465 1.993 1.00 0.00 C ATOM 0 H LEU A 16 -13.140 12.010 -0.824 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.955 13.694 -0.398 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -11.070 10.701 -0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.604 11.556 -0.492 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.107 11.444 1.224 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.778 9.855 2.634 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.035 9.214 0.994 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.462 9.916 1.439 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.662 12.291 3.036 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.314 12.442 1.885 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.773 13.440 1.682 1.00 0.00 H new ATOM 256 N PHE A 17 -11.191 12.366 -3.446 1.00 0.00 N ATOM 257 CA PHE A 17 -10.629 12.362 -4.783 1.00 0.00 C ATOM 258 C PHE A 17 -10.487 13.742 -5.369 1.00 0.00 C ATOM 259 O PHE A 17 -9.420 14.091 -5.851 1.00 0.00 O ATOM 260 CB PHE A 17 -11.530 11.557 -5.765 1.00 0.00 C ATOM 261 CG PHE A 17 -10.848 10.906 -6.963 1.00 0.00 C ATOM 262 CD1 PHE A 17 -9.520 11.189 -7.357 1.00 0.00 C ATOM 263 CD2 PHE A 17 -11.559 9.936 -7.696 1.00 0.00 C ATOM 264 CE1 PHE A 17 -8.926 10.509 -8.432 1.00 0.00 C ATOM 265 CE2 PHE A 17 -10.976 9.263 -8.776 1.00 0.00 C ATOM 266 CZ PHE A 17 -9.655 9.550 -9.144 1.00 0.00 C ATOM 0 H PHE A 17 -12.056 11.831 -3.371 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.644 11.908 -4.672 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -12.034 10.775 -5.197 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -12.304 12.227 -6.140 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.955 11.939 -6.824 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -12.577 9.706 -7.418 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.905 10.726 -8.710 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.543 8.525 -9.324 1.00 0.00 H new ATOM 0 HZ PHE A 17 -9.200 9.032 -9.976 1.00 0.00 H new HETATM 276 N ABA A 18 -11.542 14.577 -5.289 1.00 0.00 N HETATM 277 CA ABA A 18 -11.511 15.909 -5.869 1.00 0.00 C HETATM 278 C ABA A 18 -10.699 16.879 -5.021 1.00 0.00 C HETATM 279 O ABA A 18 -10.254 17.911 -5.515 1.00 0.00 O HETATM 280 CB ABA A 18 -12.948 16.470 -6.094 1.00 0.00 C HETATM 281 CG ABA A 18 -13.710 15.603 -7.071 1.00 0.00 C HETATM 0 HG3 ABA A 18 -13.784 14.589 -6.677 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -12.891 17.491 -6.473 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.481 16.512 -5.144 1.00 0.00 H new HETATM 0 HA ABA A 18 -11.021 15.813 -6.838 1.00 0.00 H new ATOM 287 N LEU A 19 -10.469 16.548 -3.731 1.00 0.00 N ATOM 288 CA LEU A 19 -9.534 17.262 -2.885 1.00 0.00 C ATOM 289 C LEU A 19 -8.076 16.871 -3.144 1.00 0.00 C ATOM 290 O LEU A 19 -7.208 17.724 -3.309 1.00 0.00 O ATOM 291 CB LEU A 19 -9.887 17.047 -1.394 1.00 0.00 C ATOM 292 CG LEU A 19 -9.052 17.877 -0.393 1.00 0.00 C ATOM 293 CD1 LEU A 19 -9.197 19.392 -0.616 1.00 0.00 C ATOM 294 CD2 LEU A 19 -9.442 17.518 1.048 1.00 0.00 C ATOM 0 H LEU A 19 -10.937 15.773 -3.262 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.628 18.319 -3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -10.941 17.285 -1.249 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.764 15.990 -1.157 1.00 0.00 H new ATOM 0 HG LEU A 19 -8.006 17.625 -0.565 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -8.590 19.927 0.114 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -8.862 19.645 -1.622 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.242 19.679 -0.498 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.847 18.109 1.744 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.500 17.731 1.203 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.257 16.458 1.222 1.00 0.00 H new ATOM 306 N VAL A 20 -7.781 15.554 -3.210 1.00 0.00 N ATOM 307 CA VAL A 20 -6.470 14.980 -3.476 1.00 0.00 C ATOM 308 C VAL A 20 -5.988 15.294 -4.885 1.00 0.00 C ATOM 309 O VAL A 20 -4.822 15.621 -5.102 1.00 0.00 O ATOM 310 CB VAL A 20 -6.431 13.475 -3.199 1.00 0.00 C ATOM 311 CG1 VAL A 20 -5.106 12.830 -3.664 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.579 13.263 -1.679 1.00 0.00 C ATOM 0 H VAL A 20 -8.495 14.839 -3.071 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.778 15.454 -2.780 1.00 0.00 H new ATOM 0 HB VAL A 20 -7.242 13.003 -3.754 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.125 11.762 -3.447 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.985 12.980 -4.737 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.272 13.293 -3.137 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.554 12.196 -1.456 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.760 13.761 -1.161 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.528 13.682 -1.344 1.00 0.00 H new ATOM 322 N THR A 21 -6.869 15.220 -5.901 1.00 0.00 N ATOM 323 CA THR A 21 -6.489 15.635 -7.239 1.00 0.00 C ATOM 324 C THR A 21 -7.669 16.117 -8.062 1.00 0.00 C ATOM 325 O THR A 21 -8.812 15.690 -7.938 1.00 0.00 O ATOM 326 CB THR A 21 -5.665 14.606 -8.019 1.00 0.00 C ATOM 327 OG1 THR A 21 -5.160 15.126 -9.245 1.00 0.00 O ATOM 328 CG2 THR A 21 -6.478 13.342 -8.338 1.00 0.00 C ATOM 0 H THR A 21 -7.827 14.882 -5.812 1.00 0.00 H new ATOM 0 HA THR A 21 -5.825 16.482 -7.067 1.00 0.00 H new ATOM 0 HB THR A 21 -4.831 14.355 -7.364 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.641 14.434 -9.705 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.856 12.639 -8.892 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.810 12.879 -7.409 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.346 13.610 -8.940 1.00 0.00 H new ATOM 336 N LYS A 22 -7.429 17.069 -8.978 1.00 0.00 N ATOM 337 CA LYS A 22 -8.477 17.806 -9.648 1.00 0.00 C ATOM 338 C LYS A 22 -9.129 17.068 -10.815 1.00 0.00 C ATOM 339 O LYS A 22 -9.165 17.545 -11.952 1.00 0.00 O ATOM 340 CB LYS A 22 -7.922 19.153 -10.188 1.00 0.00 C ATOM 341 CG LYS A 22 -6.646 19.009 -11.046 1.00 0.00 C ATOM 342 CD LYS A 22 -6.456 20.129 -12.090 1.00 0.00 C ATOM 343 CE LYS A 22 -6.933 19.784 -13.515 1.00 0.00 C ATOM 344 NZ LYS A 22 -8.399 19.593 -13.580 1.00 0.00 N ATOM 0 H LYS A 22 -6.489 17.340 -9.267 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.245 17.954 -8.888 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.695 19.640 -10.783 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.708 19.810 -9.345 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.778 18.991 -10.386 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.674 18.049 -11.561 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.991 21.016 -11.750 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.399 20.390 -12.131 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.641 20.582 -14.198 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.434 18.876 -13.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.661 19.232 -14.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -8.693 18.910 -12.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.875 20.502 -13.414 1.00 0.00 H new ATOM 358 N LYS A 23 -9.724 15.893 -10.561 1.00 0.00 N ATOM 359 CA LYS A 23 -10.469 15.170 -11.573 1.00 0.00 C ATOM 360 C LYS A 23 -11.947 15.520 -11.497 1.00 0.00 C ATOM 361 O LYS A 23 -12.781 14.971 -12.219 1.00 0.00 O ATOM 362 CB LYS A 23 -10.188 13.648 -11.478 1.00 0.00 C ATOM 363 CG LYS A 23 -10.687 12.893 -10.228 1.00 0.00 C ATOM 364 CD LYS A 23 -12.202 12.625 -10.050 1.00 0.00 C ATOM 365 CE LYS A 23 -12.875 11.676 -11.062 1.00 0.00 C ATOM 366 NZ LYS A 23 -13.022 12.298 -12.399 1.00 0.00 N ATOM 0 H LYS A 23 -9.696 15.430 -9.653 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.131 15.479 -12.562 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.630 13.172 -12.353 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.110 13.503 -11.547 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.180 11.928 -10.206 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.350 13.450 -9.354 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.358 12.218 -9.051 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.721 13.583 -10.089 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.285 10.764 -11.150 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.857 11.386 -10.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.006 12.199 -12.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.777 13.307 -12.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -12.387 11.825 -13.073 1.00 0.00 H new HETATM 380 N ABA A 24 -12.300 16.460 -10.606 1.00 0.00 N HETATM 381 CA ABA A 24 -13.610 17.066 -10.492 1.00 0.00 C HETATM 382 C ABA A 24 -13.595 18.424 -11.180 1.00 0.00 C HETATM 383 O ABA A 24 -12.534 18.934 -11.557 1.00 0.00 O HETATM 384 CB ABA A 24 -14.014 17.264 -9.001 1.00 0.00 C HETATM 385 CG ABA A 24 -14.165 15.934 -8.295 1.00 0.00 C HETATM 0 HG2 ABA A 24 -14.938 15.345 -8.790 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -14.952 17.817 -8.946 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.259 17.865 -8.493 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.334 16.402 -10.964 1.00 0.00 H new TER 391 ABA A 24