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+ -105:sc= 0.232 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -147:sc= 0.813 (180deg=0.38) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 149:sc= 2.04 USER MOD Single : A 22 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000688) USER MOD Single : A 23 LYS NZ :NH3+ 173:sc=-0.00248 (180deg=-0.0551) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.470 4.051 -8.674 1.00 0.00 N ATOM 2 CA PHE A 1 2.367 3.851 -7.571 1.00 0.00 C ATOM 3 C PHE A 1 1.537 3.758 -6.313 1.00 0.00 C ATOM 4 O PHE A 1 0.338 4.033 -6.338 1.00 0.00 O ATOM 5 CB PHE A 1 3.434 4.985 -7.532 1.00 0.00 C ATOM 6 CG PHE A 1 4.524 4.708 -6.534 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.622 5.470 -5.358 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.398 3.625 -6.722 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.565 5.145 -4.376 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.346 3.299 -5.744 1.00 0.00 C ATOM 11 CZ PHE A 1 6.427 4.057 -4.569 1.00 0.00 C ATOM 0 H1 PHE A 1 1.382 3.167 -9.215 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.535 4.332 -8.315 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.842 4.799 -9.293 1.00 0.00 H new ATOM 0 HA PHE A 1 2.930 2.924 -7.674 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.873 5.102 -8.523 1.00 0.00 H new ATOM 0 HB3 PHE A 1 2.949 5.929 -7.284 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.964 6.314 -5.210 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.339 3.039 -7.627 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.628 5.732 -3.471 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.014 2.464 -5.896 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.154 3.803 -3.812 1.00 0.00 H new ATOM 21 N LEU A 2 2.179 3.313 -5.205 1.00 0.00 N ATOM 22 CA LEU A 2 1.559 2.840 -3.979 1.00 0.00 C ATOM 23 C LEU A 2 0.854 1.501 -4.246 1.00 0.00 C ATOM 24 O LEU A 2 0.763 1.073 -5.397 1.00 0.00 O ATOM 25 CB LEU A 2 0.636 3.947 -3.372 1.00 0.00 C ATOM 26 CG LEU A 2 0.351 3.931 -1.857 1.00 0.00 C ATOM 27 CD1 LEU A 2 1.627 4.073 -1.012 1.00 0.00 C ATOM 28 CD2 LEU A 2 -0.613 5.070 -1.494 1.00 0.00 C ATOM 0 H LEU A 2 3.197 3.280 -5.158 1.00 0.00 H new ATOM 0 HA LEU A 2 2.313 2.644 -3.217 1.00 0.00 H new ATOM 0 HB2 LEU A 2 1.078 4.914 -3.614 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.323 3.896 -3.888 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.094 2.962 -1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.366 4.055 0.046 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.303 3.247 -1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.117 5.017 -1.249 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.810 5.052 -0.422 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.165 6.026 -1.765 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.549 4.941 -2.037 1.00 0.00 H new ATOM 40 N PRO A 3 0.352 0.745 -3.287 1.00 0.00 N ATOM 41 CA PRO A 3 -0.708 -0.201 -3.580 1.00 0.00 C ATOM 42 C PRO A 3 -2.043 0.521 -3.681 1.00 0.00 C ATOM 43 O PRO A 3 -2.102 1.746 -3.746 1.00 0.00 O ATOM 44 CB PRO A 3 -0.641 -1.187 -2.391 1.00 0.00 C ATOM 45 CG PRO A 3 -0.004 -0.384 -1.258 1.00 0.00 C ATOM 46 CD PRO A 3 1.010 0.470 -2.010 1.00 0.00 C ATOM 0 HA PRO A 3 -0.599 -0.717 -4.534 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.634 -1.543 -2.115 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.045 -2.065 -2.638 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.736 0.224 -0.727 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.472 -1.028 -0.519 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.238 1.389 -1.471 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.953 -0.059 -2.151 1.00 0.00 H new ATOM 54 N ILE A 4 -3.150 -0.237 -3.629 1.00 0.00 N ATOM 55 CA ILE A 4 -4.523 0.185 -3.840 1.00 0.00 C ATOM 56 C ILE A 4 -4.992 1.407 -3.082 1.00 0.00 C ATOM 57 O ILE A 4 -5.913 2.082 -3.515 1.00 0.00 O ATOM 58 CB ILE A 4 -5.542 -0.952 -3.668 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.791 -1.433 -2.209 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.175 -2.117 -4.613 1.00 0.00 C ATOM 61 CD1 ILE A 4 -4.619 -2.114 -1.490 1.00 0.00 C ATOM 0 H ILE A 4 -3.092 -1.234 -3.422 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.485 0.492 -4.885 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.508 -0.530 -3.946 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -6.097 -0.571 -1.616 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.631 -2.127 -2.220 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.897 -2.925 -4.492 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.191 -1.767 -5.645 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.177 -2.483 -4.369 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.926 -2.399 -0.484 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.320 -3.004 -2.044 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.778 -1.423 -1.431 1.00 0.00 H new ATOM 73 N LEU A 5 -4.415 1.697 -1.905 1.00 0.00 N ATOM 74 CA LEU A 5 -4.673 2.841 -1.048 1.00 0.00 C ATOM 75 C LEU A 5 -4.896 4.188 -1.737 1.00 0.00 C ATOM 76 O LEU A 5 -5.819 4.919 -1.388 1.00 0.00 O ATOM 77 CB LEU A 5 -3.533 2.953 -0.006 1.00 0.00 C ATOM 78 CG LEU A 5 -3.190 1.636 0.733 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.032 1.869 1.713 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.392 1.032 1.476 1.00 0.00 C ATOM 0 H LEU A 5 -3.703 1.084 -1.507 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.638 2.633 -0.586 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.636 3.314 -0.509 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.809 3.705 0.733 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.895 0.915 -0.030 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.798 0.937 2.228 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.154 2.211 1.164 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.320 2.625 2.444 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.087 0.111 1.973 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.755 1.742 2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.188 0.813 0.764 1.00 0.00 H new ATOM 92 N ALA A 6 -4.101 4.531 -2.773 1.00 0.00 N ATOM 93 CA ALA A 6 -4.313 5.720 -3.587 1.00 0.00 C ATOM 94 C ALA A 6 -5.658 5.706 -4.330 1.00 0.00 C ATOM 95 O ALA A 6 -6.413 6.678 -4.358 1.00 0.00 O ATOM 96 CB ALA A 6 -3.165 5.821 -4.614 1.00 0.00 C ATOM 0 H ALA A 6 -3.292 3.979 -3.060 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.329 6.581 -2.919 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.308 6.707 -5.233 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.213 5.895 -4.089 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.163 4.933 -5.246 1.00 0.00 H new ATOM 102 N SER A 7 -6.017 4.555 -4.920 1.00 0.00 N ATOM 103 CA SER A 7 -7.310 4.309 -5.531 1.00 0.00 C ATOM 104 C SER A 7 -8.442 4.158 -4.528 1.00 0.00 C ATOM 105 O SER A 7 -9.596 4.456 -4.814 1.00 0.00 O ATOM 106 CB SER A 7 -7.323 2.998 -6.363 1.00 0.00 C ATOM 107 OG SER A 7 -6.216 2.945 -7.262 1.00 0.00 O ATOM 0 H SER A 7 -5.389 3.753 -4.981 1.00 0.00 H new ATOM 0 HA SER A 7 -7.467 5.191 -6.152 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.292 2.139 -5.693 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.255 2.930 -6.925 1.00 0.00 H new ATOM 0 HG SER A 7 -6.248 2.109 -7.772 1.00 0.00 H new ATOM 113 N LEU A 8 -8.171 3.673 -3.306 1.00 0.00 N ATOM 114 CA LEU A 8 -9.141 3.685 -2.225 1.00 0.00 C ATOM 115 C LEU A 8 -9.490 5.073 -1.752 1.00 0.00 C ATOM 116 O LEU A 8 -10.660 5.369 -1.514 1.00 0.00 O ATOM 117 CB LEU A 8 -8.736 2.817 -1.011 1.00 0.00 C ATOM 118 CG LEU A 8 -8.693 1.299 -1.283 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.261 0.563 -0.008 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.043 0.737 -1.760 1.00 0.00 C ATOM 0 H LEU A 8 -7.272 3.264 -3.050 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.028 3.239 -2.675 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.753 3.137 -0.666 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.437 3.006 -0.198 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.974 1.139 -2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.230 -0.510 -0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.271 0.906 0.293 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.974 0.769 0.790 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.950 -0.335 -1.935 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.801 0.916 -0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.336 1.231 -2.686 1.00 0.00 H new ATOM 132 N ALA A 9 -8.491 5.976 -1.683 1.00 0.00 N ATOM 133 CA ALA A 9 -8.706 7.391 -1.477 1.00 0.00 C ATOM 134 C ALA A 9 -9.590 7.972 -2.567 1.00 0.00 C ATOM 135 O ALA A 9 -10.529 8.706 -2.288 1.00 0.00 O ATOM 136 CB ALA A 9 -7.359 8.135 -1.400 1.00 0.00 C ATOM 0 H ALA A 9 -7.507 5.723 -1.772 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.223 7.524 -0.527 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.539 9.199 -1.245 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.773 7.741 -0.570 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.811 7.992 -2.331 1.00 0.00 H new ATOM 142 N ALA A 10 -9.369 7.573 -3.831 1.00 0.00 N ATOM 143 CA ALA A 10 -10.236 7.923 -4.934 1.00 0.00 C ATOM 144 C ALA A 10 -11.678 7.446 -4.845 1.00 0.00 C ATOM 145 O ALA A 10 -12.632 8.173 -5.108 1.00 0.00 O ATOM 146 CB ALA A 10 -9.675 7.289 -6.227 1.00 0.00 C ATOM 0 H ALA A 10 -8.574 6.995 -4.103 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.253 9.013 -4.917 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.320 7.545 -7.067 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.670 7.668 -6.412 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.639 6.205 -6.115 1.00 0.00 H new ATOM 152 N LYS A 11 -11.861 6.163 -4.503 1.00 0.00 N ATOM 153 CA LYS A 11 -13.153 5.526 -4.518 1.00 0.00 C ATOM 154 C LYS A 11 -14.002 5.821 -3.299 1.00 0.00 C ATOM 155 O LYS A 11 -15.212 6.024 -3.390 1.00 0.00 O ATOM 156 CB LYS A 11 -12.955 3.988 -4.679 1.00 0.00 C ATOM 157 CG LYS A 11 -14.248 3.148 -4.769 1.00 0.00 C ATOM 158 CD LYS A 11 -14.739 2.629 -3.402 1.00 0.00 C ATOM 159 CE LYS A 11 -16.227 2.275 -3.373 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.687 2.208 -1.969 1.00 0.00 N ATOM 0 H LYS A 11 -11.102 5.548 -4.209 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.703 5.941 -5.363 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.365 3.809 -5.578 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.368 3.626 -3.835 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.034 3.752 -5.223 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.075 2.299 -5.431 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.160 1.747 -3.130 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.541 3.387 -2.644 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.801 3.023 -3.920 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.395 1.319 -3.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.429 1.485 -1.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.887 1.960 -1.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.069 3.132 -1.684 1.00 0.00 H new ATOM 174 N PHE A 12 -13.406 5.802 -2.093 1.00 0.00 N ATOM 175 CA PHE A 12 -14.145 6.087 -0.878 1.00 0.00 C ATOM 176 C PHE A 12 -14.184 7.564 -0.606 1.00 0.00 C ATOM 177 O PHE A 12 -15.069 8.067 0.084 1.00 0.00 O ATOM 178 CB PHE A 12 -13.557 5.342 0.347 1.00 0.00 C ATOM 179 CG PHE A 12 -14.048 3.919 0.385 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.261 3.618 1.030 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.291 2.867 -0.157 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.696 2.292 1.160 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.728 1.539 -0.042 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.926 1.251 0.625 1.00 0.00 C ATOM 0 H PHE A 12 -12.419 5.592 -1.948 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.162 5.727 -1.036 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.468 5.356 0.300 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.843 5.856 1.264 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.865 4.419 1.430 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.364 3.083 -0.667 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.622 2.073 1.671 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.141 0.739 -0.468 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.256 0.228 0.727 1.00 0.00 H new ATOM 194 N GLY A 13 -13.267 8.310 -1.232 1.00 0.00 N ATOM 195 CA GLY A 13 -13.367 9.738 -1.337 1.00 0.00 C ATOM 196 C GLY A 13 -13.610 10.161 -2.751 1.00 0.00 C ATOM 197 O GLY A 13 -12.658 10.577 -3.400 1.00 0.00 O ATOM 0 H GLY A 13 -12.436 7.921 -1.677 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.178 10.096 -0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.449 10.197 -0.970 1.00 0.00 H new ATOM 201 N PRO A 14 -14.830 10.213 -3.283 1.00 0.00 N ATOM 202 CA PRO A 14 -15.129 11.044 -4.445 1.00 0.00 C ATOM 203 C PRO A 14 -14.882 12.497 -4.097 1.00 0.00 C ATOM 204 O PRO A 14 -14.476 13.277 -4.951 1.00 0.00 O ATOM 205 CB PRO A 14 -16.597 10.727 -4.769 1.00 0.00 C ATOM 206 CG PRO A 14 -17.195 10.255 -3.437 1.00 0.00 C ATOM 207 CD PRO A 14 -16.023 9.544 -2.758 1.00 0.00 C ATOM 0 HA PRO A 14 -14.502 10.848 -5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.118 11.606 -5.148 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.676 9.955 -5.535 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.558 11.092 -2.840 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.039 9.583 -3.591 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.081 9.631 -1.673 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.016 8.479 -2.992 1.00 0.00 H new ATOM 215 N LYS A 15 -15.058 12.854 -2.808 1.00 0.00 N ATOM 216 CA LYS A 15 -14.555 14.079 -2.230 1.00 0.00 C ATOM 217 C LYS A 15 -13.030 14.190 -2.329 1.00 0.00 C ATOM 218 O LYS A 15 -12.490 15.200 -2.766 1.00 0.00 O ATOM 219 CB LYS A 15 -14.901 14.157 -0.714 1.00 0.00 C ATOM 220 CG LYS A 15 -16.398 14.115 -0.359 1.00 0.00 C ATOM 221 CD LYS A 15 -16.610 14.198 1.169 1.00 0.00 C ATOM 222 CE LYS A 15 -18.083 14.149 1.605 1.00 0.00 C ATOM 223 NZ LYS A 15 -18.202 14.218 3.084 1.00 0.00 N ATOM 0 H LYS A 15 -15.567 12.274 -2.141 1.00 0.00 H new ATOM 0 HA LYS A 15 -15.026 14.883 -2.795 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.404 13.331 -0.206 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.479 15.078 -0.312 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.914 14.942 -0.846 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.840 13.195 -0.741 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -16.075 13.376 1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.165 15.123 1.536 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.628 14.978 1.154 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.543 13.230 1.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.206 14.183 3.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.701 13.413 3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.783 15.107 3.425 1.00 0.00 H new ATOM 237 N LEU A 16 -12.295 13.122 -1.954 1.00 0.00 N ATOM 238 CA LEU A 16 -10.847 13.080 -2.014 1.00 0.00 C ATOM 239 C LEU A 16 -10.283 13.096 -3.424 1.00 0.00 C ATOM 240 O LEU A 16 -9.350 13.836 -3.692 1.00 0.00 O ATOM 241 CB LEU A 16 -10.226 11.900 -1.236 1.00 0.00 C ATOM 242 CG LEU A 16 -10.508 11.887 0.281 1.00 0.00 C ATOM 243 CD1 LEU A 16 -9.962 10.591 0.899 1.00 0.00 C ATOM 244 CD2 LEU A 16 -9.894 13.100 0.997 1.00 0.00 C ATOM 0 H LEU A 16 -12.711 12.261 -1.599 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.558 14.009 -1.523 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -10.596 10.969 -1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.147 11.914 -1.388 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.589 11.940 0.413 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -10.163 10.586 1.970 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -10.448 9.733 0.434 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -8.887 10.533 0.732 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.119 13.046 2.062 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.813 13.098 0.854 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -10.313 14.017 0.583 1.00 0.00 H new ATOM 256 N PHE A 17 -10.821 12.340 -4.400 1.00 0.00 N ATOM 257 CA PHE A 17 -10.321 12.414 -5.766 1.00 0.00 C ATOM 258 C PHE A 17 -10.646 13.728 -6.466 1.00 0.00 C ATOM 259 O PHE A 17 -9.904 14.180 -7.336 1.00 0.00 O ATOM 260 CB PHE A 17 -10.778 11.214 -6.647 1.00 0.00 C ATOM 261 CG PHE A 17 -9.603 10.528 -7.321 1.00 0.00 C ATOM 262 CD1 PHE A 17 -9.679 10.150 -8.672 1.00 0.00 C ATOM 263 CD2 PHE A 17 -8.444 10.177 -6.597 1.00 0.00 C ATOM 264 CE1 PHE A 17 -8.631 9.448 -9.285 1.00 0.00 C ATOM 265 CE2 PHE A 17 -7.397 9.469 -7.204 1.00 0.00 C ATOM 266 CZ PHE A 17 -7.489 9.110 -8.552 1.00 0.00 C ATOM 0 H PHE A 17 -11.590 11.684 -4.262 1.00 0.00 H new ATOM 0 HA PHE A 17 -9.238 12.362 -5.655 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -11.314 10.493 -6.029 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.477 11.566 -7.406 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -10.557 10.404 -9.247 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.362 10.458 -5.558 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.706 9.168 -10.325 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -6.521 9.202 -6.631 1.00 0.00 H new ATOM 0 HZ PHE A 17 -6.680 8.573 -9.026 1.00 0.00 H new HETATM 276 N ABA A 18 -11.745 14.406 -6.082 1.00 0.00 N HETATM 277 CA ABA A 18 -11.980 15.787 -6.468 1.00 0.00 C HETATM 278 C ABA A 18 -10.980 16.768 -5.859 1.00 0.00 C HETATM 279 O ABA A 18 -10.523 17.677 -6.546 1.00 0.00 O HETATM 280 CB ABA A 18 -13.433 16.242 -6.152 1.00 0.00 C HETATM 281 CG ABA A 18 -14.394 15.658 -7.162 1.00 0.00 C HETATM 0 HG3 ABA A 18 -14.345 14.570 -7.124 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.493 17.330 -6.169 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.711 15.923 -5.148 1.00 0.00 H new HETATM 0 HA ABA A 18 -11.833 15.806 -7.548 1.00 0.00 H new ATOM 287 N LEU A 19 -10.607 16.615 -4.570 1.00 0.00 N ATOM 288 CA LEU A 19 -9.698 17.538 -3.909 1.00 0.00 C ATOM 289 C LEU A 19 -8.217 17.219 -4.054 1.00 0.00 C ATOM 290 O LEU A 19 -7.435 18.056 -4.495 1.00 0.00 O ATOM 291 CB LEU A 19 -10.010 17.647 -2.398 1.00 0.00 C ATOM 292 CG LEU A 19 -11.371 18.299 -2.082 1.00 0.00 C ATOM 293 CD1 LEU A 19 -11.626 18.259 -0.569 1.00 0.00 C ATOM 294 CD2 LEU A 19 -11.456 19.745 -2.595 1.00 0.00 C ATOM 0 H LEU A 19 -10.931 15.852 -3.975 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.876 18.479 -4.429 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.987 16.649 -1.960 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.222 18.225 -1.916 1.00 0.00 H new ATOM 0 HG LEU A 19 -12.140 17.727 -2.602 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.589 18.721 -0.350 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.634 17.224 -0.229 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -10.836 18.804 -0.052 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.433 20.162 -2.349 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.677 20.344 -2.124 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -11.319 19.756 -3.676 1.00 0.00 H new ATOM 306 N VAL A 20 -7.789 15.998 -3.686 1.00 0.00 N ATOM 307 CA VAL A 20 -6.404 15.557 -3.711 1.00 0.00 C ATOM 308 C VAL A 20 -5.910 15.394 -5.130 1.00 0.00 C ATOM 309 O VAL A 20 -4.856 15.895 -5.511 1.00 0.00 O ATOM 310 CB VAL A 20 -6.208 14.240 -2.958 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.729 13.800 -2.988 1.00 0.00 C ATOM 312 CG2 VAL A 20 -6.674 14.426 -1.502 1.00 0.00 C ATOM 0 H VAL A 20 -8.428 15.276 -3.354 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.824 16.332 -3.211 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.797 13.462 -3.443 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.618 12.861 -2.446 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.411 13.662 -4.022 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.112 14.566 -2.518 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.539 13.493 -0.955 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.086 15.212 -1.029 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.728 14.704 -1.490 1.00 0.00 H new ATOM 322 N THR A 21 -6.700 14.708 -5.975 1.00 0.00 N ATOM 323 CA THR A 21 -6.206 14.299 -7.287 1.00 0.00 C ATOM 324 C THR A 21 -6.802 15.163 -8.384 1.00 0.00 C ATOM 325 O THR A 21 -6.499 15.029 -9.569 1.00 0.00 O ATOM 326 CB THR A 21 -6.440 12.825 -7.575 1.00 0.00 C ATOM 327 OG1 THR A 21 -6.020 12.067 -6.453 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.581 12.317 -8.741 1.00 0.00 C ATOM 0 H THR A 21 -7.661 14.433 -5.773 1.00 0.00 H new ATOM 0 HA THR A 21 -5.126 14.446 -7.270 1.00 0.00 H new ATOM 0 HB THR A 21 -7.499 12.716 -7.807 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.572 11.261 -6.378 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.784 11.259 -8.908 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.822 12.880 -9.643 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.526 12.451 -8.501 1.00 0.00 H new ATOM 336 N LYS A 22 -7.659 16.132 -8.004 1.00 0.00 N ATOM 337 CA LYS A 22 -8.229 17.129 -8.892 1.00 0.00 C ATOM 338 C LYS A 22 -8.984 16.562 -10.098 1.00 0.00 C ATOM 339 O LYS A 22 -8.778 16.951 -11.247 1.00 0.00 O ATOM 340 CB LYS A 22 -7.155 18.189 -9.312 1.00 0.00 C ATOM 341 CG LYS A 22 -7.644 19.655 -9.389 1.00 0.00 C ATOM 342 CD LYS A 22 -8.578 20.017 -10.565 1.00 0.00 C ATOM 343 CE LYS A 22 -7.998 19.849 -11.979 1.00 0.00 C ATOM 344 NZ LYS A 22 -6.824 20.726 -12.177 1.00 0.00 N ATOM 0 H LYS A 22 -7.974 16.233 -7.039 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.000 17.630 -8.307 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.328 18.139 -8.604 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.757 17.908 -10.287 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.162 19.890 -8.459 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.769 20.303 -9.438 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.475 19.403 -10.489 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.891 21.054 -10.446 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.711 18.809 -12.137 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.762 20.085 -12.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.461 20.607 -13.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.103 21.717 -12.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.081 20.471 -11.495 1.00 0.00 H new ATOM 358 N LYS A 23 -9.903 15.610 -9.875 1.00 0.00 N ATOM 359 CA LYS A 23 -10.699 15.052 -10.956 1.00 0.00 C ATOM 360 C LYS A 23 -12.134 15.543 -10.919 1.00 0.00 C ATOM 361 O LYS A 23 -13.000 15.005 -11.603 1.00 0.00 O ATOM 362 CB LYS A 23 -10.613 13.508 -11.020 1.00 0.00 C ATOM 363 CG LYS A 23 -9.186 13.021 -11.342 1.00 0.00 C ATOM 364 CD LYS A 23 -9.128 11.662 -12.072 1.00 0.00 C ATOM 365 CE LYS A 23 -9.667 11.636 -13.514 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.916 12.575 -14.379 1.00 0.00 N ATOM 0 H LYS A 23 -10.106 15.218 -8.956 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.262 15.422 -11.883 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.933 13.087 -10.067 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.302 13.138 -11.779 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.688 13.772 -11.956 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.622 12.945 -10.412 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.091 11.327 -12.089 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -9.688 10.934 -11.485 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.591 10.626 -13.916 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.724 11.901 -13.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.217 12.453 -15.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.105 13.552 -14.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.897 12.380 -14.301 1.00 0.00 H new HETATM 380 N ABA A 24 -12.403 16.623 -10.162 1.00 0.00 N HETATM 381 CA ABA A 24 -13.641 17.376 -10.252 1.00 0.00 C HETATM 382 C ABA A 24 -13.332 18.741 -10.842 1.00 0.00 C HETATM 383 O ABA A 24 -12.175 19.167 -10.900 1.00 0.00 O HETATM 384 CB ABA A 24 -14.333 17.566 -8.871 1.00 0.00 C HETATM 385 CG ABA A 24 -14.779 16.232 -8.321 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.485 15.771 -9.012 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.191 18.230 -8.975 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.644 18.043 -8.174 1.00 0.00 H new HETATM 0 HA ABA A 24 -14.328 16.812 -10.882 1.00 0.00 H new TER 391 ABA A 24