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+ -130:sc= 0.144 (180deg=-0.426) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -158:sc= 0.163 (180deg=0.00256) USER MOD Single : A 15 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0667) USER MOD Single : A 21 THR OG1 : rot -29:sc= 0.855 USER MOD Single : A 22 LYS NZ :NH3+ -165:sc= 1.18 (180deg=1.03) USER MOD Single : A 23 LYS NZ :NH3+ 151:sc= 1.24 (180deg=0.584) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.718 0.423 0.383 1.00 0.00 N ATOM 2 CA PHE A 1 2.652 0.040 -0.647 1.00 0.00 C ATOM 3 C PHE A 1 1.916 -0.492 -1.854 1.00 0.00 C ATOM 4 O PHE A 1 2.320 -0.283 -2.997 1.00 0.00 O ATOM 5 CB PHE A 1 3.744 -0.951 -0.133 1.00 0.00 C ATOM 6 CG PHE A 1 3.180 -2.158 0.583 1.00 0.00 C ATOM 7 CD1 PHE A 1 2.995 -2.134 1.976 1.00 0.00 C ATOM 8 CD2 PHE A 1 2.860 -3.331 -0.122 1.00 0.00 C ATOM 9 CE1 PHE A 1 2.482 -3.249 2.649 1.00 0.00 C ATOM 10 CE2 PHE A 1 2.345 -4.448 0.548 1.00 0.00 C ATOM 11 CZ PHE A 1 2.155 -4.407 1.934 1.00 0.00 C ATOM 0 H1 PHE A 1 1.941 1.383 0.714 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.751 0.405 -0.001 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.787 -0.243 1.179 1.00 0.00 H new ATOM 0 HA PHE A 1 3.193 0.936 -0.950 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.343 -1.288 -0.979 1.00 0.00 H new ATOM 0 HB3 PHE A 1 4.415 -0.420 0.542 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.252 -1.245 2.533 1.00 0.00 H new ATOM 0 HD2 PHE A 1 3.013 -3.371 -1.190 1.00 0.00 H new ATOM 0 HE1 PHE A 1 2.339 -3.216 3.719 1.00 0.00 H new ATOM 0 HE2 PHE A 1 2.094 -5.341 -0.005 1.00 0.00 H new ATOM 0 HZ PHE A 1 1.757 -5.268 2.451 1.00 0.00 H new ATOM 21 N LEU A 2 0.832 -1.249 -1.624 1.00 0.00 N ATOM 22 CA LEU A 2 -0.111 -1.721 -2.624 1.00 0.00 C ATOM 23 C LEU A 2 -0.548 -0.688 -3.681 1.00 0.00 C ATOM 24 O LEU A 2 -0.724 0.486 -3.362 1.00 0.00 O ATOM 25 CB LEU A 2 -1.367 -2.332 -1.952 1.00 0.00 C ATOM 26 CG LEU A 2 -1.104 -3.488 -0.965 1.00 0.00 C ATOM 27 CD1 LEU A 2 -2.403 -3.866 -0.233 1.00 0.00 C ATOM 28 CD2 LEU A 2 -0.521 -4.735 -1.655 1.00 0.00 C ATOM 0 H LEU A 2 0.586 -1.559 -0.684 1.00 0.00 H new ATOM 0 HA LEU A 2 0.449 -2.478 -3.173 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -1.894 -1.539 -1.422 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.036 -2.692 -2.734 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.362 -3.131 -0.251 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.205 -4.683 0.461 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.774 -3.003 0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.152 -4.181 -0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.356 -5.517 -0.914 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.220 -5.093 -2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.426 -4.479 -2.130 1.00 0.00 H new ATOM 40 N PRO A 3 -0.788 -1.029 -4.946 1.00 0.00 N ATOM 41 CA PRO A 3 -1.019 -0.004 -5.963 1.00 0.00 C ATOM 42 C PRO A 3 -2.460 0.469 -5.891 1.00 0.00 C ATOM 43 O PRO A 3 -2.761 1.606 -6.245 1.00 0.00 O ATOM 44 CB PRO A 3 -0.738 -0.749 -7.289 1.00 0.00 C ATOM 45 CG PRO A 3 -0.970 -2.234 -6.972 1.00 0.00 C ATOM 46 CD PRO A 3 -0.489 -2.342 -5.527 1.00 0.00 C ATOM 0 HA PRO A 3 -0.398 0.884 -5.846 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.403 -0.407 -8.082 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.282 -0.574 -7.631 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -2.019 -2.511 -7.072 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.403 -2.885 -7.638 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -1.006 -3.140 -4.994 1.00 0.00 H new ATOM 0 HD3 PRO A 3 0.577 -2.565 -5.478 1.00 0.00 H new ATOM 54 N ILE A 4 -3.369 -0.409 -5.433 1.00 0.00 N ATOM 55 CA ILE A 4 -4.772 -0.151 -5.168 1.00 0.00 C ATOM 56 C ILE A 4 -5.090 1.014 -4.248 1.00 0.00 C ATOM 57 O ILE A 4 -6.211 1.507 -4.230 1.00 0.00 O ATOM 58 CB ILE A 4 -5.529 -1.408 -4.718 1.00 0.00 C ATOM 59 CG1 ILE A 4 -4.985 -2.001 -3.396 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.490 -2.437 -5.872 1.00 0.00 C ATOM 61 CD1 ILE A 4 -5.817 -3.176 -2.863 1.00 0.00 C ATOM 0 H ILE A 4 -3.115 -1.376 -5.229 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.133 0.163 -6.147 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.561 -1.136 -4.498 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -3.959 -2.334 -3.552 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.954 -1.216 -2.641 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.023 -3.339 -5.573 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.965 -2.011 -6.756 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.454 -2.687 -6.102 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.378 -3.541 -1.935 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.838 -2.843 -2.675 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.827 -3.979 -3.600 1.00 0.00 H new ATOM 73 N LEU A 5 -4.116 1.504 -3.460 1.00 0.00 N ATOM 74 CA LEU A 5 -4.273 2.660 -2.597 1.00 0.00 C ATOM 75 C LEU A 5 -4.623 3.930 -3.356 1.00 0.00 C ATOM 76 O LEU A 5 -5.439 4.731 -2.907 1.00 0.00 O ATOM 77 CB LEU A 5 -3.016 2.843 -1.722 1.00 0.00 C ATOM 78 CG LEU A 5 -2.655 1.598 -0.875 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.374 1.863 -0.076 1.00 0.00 C ATOM 80 CD2 LEU A 5 -3.783 1.150 0.067 1.00 0.00 C ATOM 0 H LEU A 5 -3.185 1.091 -3.414 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.127 2.466 -1.948 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.171 3.091 -2.364 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.170 3.692 -1.056 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.498 0.779 -1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.127 0.983 0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.555 2.080 -0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.528 2.715 0.586 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.461 0.273 0.629 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.021 1.958 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.668 0.901 -0.518 1.00 0.00 H new ATOM 92 N ALA A 6 -4.077 4.098 -4.578 1.00 0.00 N ATOM 93 CA ALA A 6 -4.482 5.139 -5.502 1.00 0.00 C ATOM 94 C ALA A 6 -5.956 5.030 -5.904 1.00 0.00 C ATOM 95 O ALA A 6 -6.701 6.008 -5.934 1.00 0.00 O ATOM 96 CB ALA A 6 -3.618 5.015 -6.774 1.00 0.00 C ATOM 0 H ALA A 6 -3.335 3.500 -4.941 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.346 6.100 -5.005 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.905 5.789 -7.486 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.567 5.134 -6.513 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.771 4.034 -7.224 1.00 0.00 H new ATOM 102 N SER A 7 -6.435 3.803 -6.184 1.00 0.00 N ATOM 103 CA SER A 7 -7.833 3.523 -6.454 1.00 0.00 C ATOM 104 C SER A 7 -8.748 3.790 -5.282 1.00 0.00 C ATOM 105 O SER A 7 -9.840 4.325 -5.445 1.00 0.00 O ATOM 106 CB SER A 7 -8.087 2.045 -6.864 1.00 0.00 C ATOM 107 OG SER A 7 -7.195 1.630 -7.896 1.00 0.00 O ATOM 0 H SER A 7 -5.841 2.975 -6.226 1.00 0.00 H new ATOM 0 HA SER A 7 -8.061 4.205 -7.273 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.966 1.399 -5.995 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.116 1.932 -7.204 1.00 0.00 H new ATOM 0 HG SER A 7 -7.378 0.696 -8.131 1.00 0.00 H new ATOM 113 N LEU A 8 -8.332 3.429 -4.052 1.00 0.00 N ATOM 114 CA LEU A 8 -9.051 3.754 -2.832 1.00 0.00 C ATOM 115 C LEU A 8 -9.147 5.244 -2.578 1.00 0.00 C ATOM 116 O LEU A 8 -10.217 5.750 -2.239 1.00 0.00 O ATOM 117 CB LEU A 8 -8.446 3.048 -1.589 1.00 0.00 C ATOM 118 CG LEU A 8 -8.468 1.502 -1.621 1.00 0.00 C ATOM 119 CD1 LEU A 8 -7.778 0.943 -0.367 1.00 0.00 C ATOM 120 CD2 LEU A 8 -9.882 0.909 -1.724 1.00 0.00 C ATOM 0 H LEU A 8 -7.476 2.898 -3.890 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.062 3.378 -2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.413 3.376 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -8.987 3.383 -0.704 1.00 0.00 H new ATOM 0 HG LEU A 8 -7.932 1.209 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -7.797 -0.146 -0.396 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -6.744 1.287 -0.337 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.303 1.291 0.523 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.820 -0.179 -1.742 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.473 1.225 -0.864 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.358 1.260 -2.640 1.00 0.00 H new ATOM 132 N ALA A 9 -8.047 5.984 -2.808 1.00 0.00 N ATOM 133 CA ALA A 9 -8.000 7.429 -2.750 1.00 0.00 C ATOM 134 C ALA A 9 -8.953 8.084 -3.739 1.00 0.00 C ATOM 135 O ALA A 9 -9.653 9.030 -3.399 1.00 0.00 O ATOM 136 CB ALA A 9 -6.558 7.900 -3.013 1.00 0.00 C ATOM 0 H ALA A 9 -7.147 5.566 -3.045 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.322 7.733 -1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.517 8.988 -2.970 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.895 7.482 -2.256 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.240 7.563 -4.000 1.00 0.00 H new ATOM 142 N ALA A 10 -9.037 7.566 -4.977 1.00 0.00 N ATOM 143 CA ALA A 10 -10.015 8.009 -5.943 1.00 0.00 C ATOM 144 C ALA A 10 -11.473 7.669 -5.608 1.00 0.00 C ATOM 145 O ALA A 10 -12.365 8.511 -5.681 1.00 0.00 O ATOM 146 CB ALA A 10 -9.658 7.358 -7.295 1.00 0.00 C ATOM 0 H ALA A 10 -8.421 6.829 -5.320 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.967 9.098 -5.955 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.378 7.671 -8.051 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.658 7.669 -7.596 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.686 6.273 -7.195 1.00 0.00 H new ATOM 152 N LYS A 11 -11.748 6.404 -5.239 1.00 0.00 N ATOM 153 CA LYS A 11 -13.091 5.900 -5.016 1.00 0.00 C ATOM 154 C LYS A 11 -13.732 6.306 -3.707 1.00 0.00 C ATOM 155 O LYS A 11 -14.906 6.670 -3.665 1.00 0.00 O ATOM 156 CB LYS A 11 -13.064 4.338 -5.074 1.00 0.00 C ATOM 157 CG LYS A 11 -14.317 3.573 -4.581 1.00 0.00 C ATOM 158 CD LYS A 11 -15.595 3.820 -5.403 1.00 0.00 C ATOM 159 CE LYS A 11 -16.896 3.471 -4.664 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.843 2.084 -4.149 1.00 0.00 N ATOM 0 H LYS A 11 -11.023 5.703 -5.088 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.697 6.348 -5.804 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.878 4.045 -6.107 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.211 3.996 -4.487 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -14.099 2.505 -4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.510 3.851 -3.545 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -15.627 4.869 -5.697 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -15.543 3.233 -6.320 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.050 4.166 -3.839 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.745 3.583 -5.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.810 1.734 -3.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.361 1.475 -4.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -16.320 2.067 -3.250 1.00 0.00 H new ATOM 174 N PHE A 12 -12.994 6.208 -2.590 1.00 0.00 N ATOM 175 CA PHE A 12 -13.558 6.438 -1.274 1.00 0.00 C ATOM 176 C PHE A 12 -13.118 7.771 -0.744 1.00 0.00 C ATOM 177 O PHE A 12 -13.682 8.305 0.208 1.00 0.00 O ATOM 178 CB PHE A 12 -13.129 5.326 -0.284 1.00 0.00 C ATOM 179 CG PHE A 12 -13.778 4.017 -0.645 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.150 3.820 -0.415 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.017 2.955 -1.156 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.746 2.577 -0.668 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.608 1.711 -1.414 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.973 1.519 -1.163 1.00 0.00 C ATOM 0 H PHE A 12 -12.002 5.969 -2.585 1.00 0.00 H new ATOM 0 HA PHE A 12 -14.644 6.424 -1.370 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.045 5.217 -0.299 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.407 5.608 0.731 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.751 4.635 -0.039 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -11.965 3.098 -1.353 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.800 2.435 -0.481 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.012 0.901 -1.806 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.428 0.558 -1.351 1.00 0.00 H new ATOM 194 N GLY A 13 -12.168 8.405 -1.446 1.00 0.00 N ATOM 195 CA GLY A 13 -11.898 9.816 -1.302 1.00 0.00 C ATOM 196 C GLY A 13 -12.380 10.607 -2.482 1.00 0.00 C ATOM 197 O GLY A 13 -11.526 11.256 -3.067 1.00 0.00 O ATOM 0 H GLY A 13 -11.571 7.939 -2.129 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -12.380 10.186 -0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.826 9.968 -1.178 1.00 0.00 H new ATOM 201 N PRO A 14 -13.640 10.720 -2.917 1.00 0.00 N ATOM 202 CA PRO A 14 -13.997 11.613 -4.015 1.00 0.00 C ATOM 203 C PRO A 14 -13.772 13.060 -3.624 1.00 0.00 C ATOM 204 O PRO A 14 -13.562 13.898 -4.495 1.00 0.00 O ATOM 205 CB PRO A 14 -15.466 11.281 -4.310 1.00 0.00 C ATOM 206 CG PRO A 14 -16.011 10.774 -2.973 1.00 0.00 C ATOM 207 CD PRO A 14 -14.814 10.032 -2.377 1.00 0.00 C ATOM 0 HA PRO A 14 -13.383 11.475 -4.905 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -16.011 12.159 -4.655 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -15.555 10.524 -5.089 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -16.338 11.593 -2.333 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -16.868 10.115 -3.110 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -14.828 10.069 -1.288 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -14.820 8.979 -2.660 1.00 0.00 H new ATOM 215 N LYS A 15 -13.771 13.366 -2.307 1.00 0.00 N ATOM 216 CA LYS A 15 -13.282 14.627 -1.791 1.00 0.00 C ATOM 217 C LYS A 15 -11.798 14.838 -2.094 1.00 0.00 C ATOM 218 O LYS A 15 -11.394 15.885 -2.589 1.00 0.00 O ATOM 219 CB LYS A 15 -13.409 14.755 -0.243 1.00 0.00 C ATOM 220 CG LYS A 15 -14.830 14.734 0.352 1.00 0.00 C ATOM 221 CD LYS A 15 -15.328 13.326 0.729 1.00 0.00 C ATOM 222 CE LYS A 15 -16.530 13.304 1.695 1.00 0.00 C ATOM 223 NZ LYS A 15 -16.140 13.774 3.049 1.00 0.00 N ATOM 0 H LYS A 15 -14.114 12.732 -1.585 1.00 0.00 H new ATOM 0 HA LYS A 15 -13.908 15.367 -2.290 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -12.841 13.943 0.211 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -12.930 15.686 0.059 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -14.851 15.366 1.240 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.521 15.173 -0.368 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.603 12.796 -0.183 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.505 12.774 1.182 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -17.326 13.937 1.303 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -16.929 12.292 1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.916 13.591 3.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -15.288 13.266 3.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.943 14.795 3.019 1.00 0.00 H new ATOM 237 N LEU A 16 -10.954 13.812 -1.837 1.00 0.00 N ATOM 238 CA LEU A 16 -9.541 13.838 -2.157 1.00 0.00 C ATOM 239 C LEU A 16 -9.302 13.890 -3.647 1.00 0.00 C ATOM 240 O LEU A 16 -8.512 14.690 -4.132 1.00 0.00 O ATOM 241 CB LEU A 16 -8.756 12.630 -1.585 1.00 0.00 C ATOM 242 CG LEU A 16 -8.616 12.612 -0.051 1.00 0.00 C ATOM 243 CD1 LEU A 16 -7.882 11.336 0.384 1.00 0.00 C ATOM 244 CD2 LEU A 16 -7.862 13.844 0.475 1.00 0.00 C ATOM 0 H LEU A 16 -11.255 12.943 -1.397 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.171 14.747 -1.684 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.251 11.712 -1.900 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.759 12.622 -2.026 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.620 12.633 0.373 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.784 11.325 1.470 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -8.449 10.462 0.062 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.891 11.313 -0.070 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.787 13.789 1.561 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.861 13.870 0.043 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.402 14.748 0.194 1.00 0.00 H new ATOM 256 N PHE A 17 -10.031 13.073 -4.422 1.00 0.00 N ATOM 257 CA PHE A 17 -9.895 12.984 -5.854 1.00 0.00 C ATOM 258 C PHE A 17 -10.190 14.300 -6.561 1.00 0.00 C ATOM 259 O PHE A 17 -9.455 14.663 -7.471 1.00 0.00 O ATOM 260 CB PHE A 17 -10.781 11.837 -6.416 1.00 0.00 C ATOM 261 CG PHE A 17 -10.377 11.269 -7.767 1.00 0.00 C ATOM 262 CD1 PHE A 17 -9.101 11.437 -8.346 1.00 0.00 C ATOM 263 CD2 PHE A 17 -11.306 10.456 -8.442 1.00 0.00 C ATOM 264 CE1 PHE A 17 -8.771 10.816 -9.559 1.00 0.00 C ATOM 265 CE2 PHE A 17 -10.981 9.832 -9.654 1.00 0.00 C ATOM 266 CZ PHE A 17 -9.709 10.008 -10.210 1.00 0.00 C ATOM 0 H PHE A 17 -10.744 12.448 -4.046 1.00 0.00 H new ATOM 0 HA PHE A 17 -8.849 12.755 -6.059 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -10.786 11.023 -5.691 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -11.805 12.203 -6.492 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.368 12.053 -7.847 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -12.288 10.310 -8.018 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -7.792 10.962 -9.991 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.711 9.216 -10.158 1.00 0.00 H new ATOM 0 HZ PHE A 17 -9.452 9.521 -11.139 1.00 0.00 H new HETATM 276 N ABA A 18 -11.241 15.045 -6.136 1.00 0.00 N HETATM 277 CA ABA A 18 -11.556 16.394 -6.597 1.00 0.00 C HETATM 278 C ABA A 18 -10.581 17.502 -6.180 1.00 0.00 C HETATM 279 O ABA A 18 -10.307 18.404 -6.967 1.00 0.00 O HETATM 280 CB ABA A 18 -12.990 16.833 -6.174 1.00 0.00 C HETATM 281 CG ABA A 18 -14.049 16.069 -6.938 1.00 0.00 C HETATM 0 HG3 ABA A 18 -13.942 15.002 -6.741 1.00 0.00 H new HETATM 0 HB3 ABA A 18 -13.112 17.902 -6.350 1.00 0.00 H new HETATM 0 HB2 ABA A 18 -13.122 16.669 -5.104 1.00 0.00 H new HETATM 0 HA ABA A 18 -11.469 16.293 -7.679 1.00 0.00 H new ATOM 287 N LEU A 19 -10.071 17.521 -4.928 1.00 0.00 N ATOM 288 CA LEU A 19 -9.078 18.511 -4.504 1.00 0.00 C ATOM 289 C LEU A 19 -7.704 18.243 -5.102 1.00 0.00 C ATOM 290 O LEU A 19 -7.030 19.160 -5.560 1.00 0.00 O ATOM 291 CB LEU A 19 -8.968 18.593 -2.962 1.00 0.00 C ATOM 292 CG LEU A 19 -9.910 19.637 -2.320 1.00 0.00 C ATOM 293 CD1 LEU A 19 -11.400 19.306 -2.493 1.00 0.00 C ATOM 294 CD2 LEU A 19 -9.566 19.804 -0.834 1.00 0.00 C ATOM 0 H LEU A 19 -10.336 16.858 -4.200 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.433 19.470 -4.881 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.187 17.612 -2.540 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.939 18.833 -2.693 1.00 0.00 H new ATOM 0 HG LEU A 19 -9.746 20.576 -2.849 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.002 20.081 -2.018 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.641 19.259 -3.555 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.615 18.344 -2.029 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -10.233 20.541 -0.387 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.686 18.849 -0.323 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.534 20.141 -0.735 1.00 0.00 H new ATOM 306 N VAL A 20 -7.252 16.971 -5.117 1.00 0.00 N ATOM 307 CA VAL A 20 -5.992 16.573 -5.725 1.00 0.00 C ATOM 308 C VAL A 20 -6.031 16.686 -7.245 1.00 0.00 C ATOM 309 O VAL A 20 -5.079 17.135 -7.883 1.00 0.00 O ATOM 310 CB VAL A 20 -5.516 15.191 -5.280 1.00 0.00 C ATOM 311 CG1 VAL A 20 -4.176 14.818 -5.949 1.00 0.00 C ATOM 312 CG2 VAL A 20 -5.318 15.210 -3.748 1.00 0.00 C ATOM 0 H VAL A 20 -7.766 16.195 -4.700 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.251 17.284 -5.358 1.00 0.00 H new ATOM 0 HB VAL A 20 -6.264 14.454 -5.572 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.864 13.829 -5.612 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.300 14.810 -7.032 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.417 15.551 -5.676 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.978 14.230 -3.413 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.573 15.962 -3.487 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -6.263 15.452 -3.262 1.00 0.00 H new ATOM 322 N THR A 21 -7.149 16.290 -7.892 1.00 0.00 N ATOM 323 CA THR A 21 -7.247 16.347 -9.345 1.00 0.00 C ATOM 324 C THR A 21 -8.566 16.937 -9.806 1.00 0.00 C ATOM 325 O THR A 21 -9.620 16.746 -9.216 1.00 0.00 O ATOM 326 CB THR A 21 -7.063 15.014 -10.094 1.00 0.00 C ATOM 327 OG1 THR A 21 -8.171 14.128 -9.977 1.00 0.00 O ATOM 328 CG2 THR A 21 -5.818 14.269 -9.603 1.00 0.00 C ATOM 0 H THR A 21 -7.983 15.932 -7.425 1.00 0.00 H new ATOM 0 HA THR A 21 -6.401 16.985 -9.601 1.00 0.00 H new ATOM 0 HB THR A 21 -6.963 15.300 -11.141 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.630 14.288 -9.126 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.715 13.332 -10.150 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.935 14.886 -9.770 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.917 14.058 -8.538 1.00 0.00 H new ATOM 336 N LYS A 22 -8.608 17.638 -10.952 1.00 0.00 N ATOM 337 CA LYS A 22 -9.901 18.056 -11.472 1.00 0.00 C ATOM 338 C LYS A 22 -10.669 16.910 -12.130 1.00 0.00 C ATOM 339 O LYS A 22 -10.654 16.688 -13.342 1.00 0.00 O ATOM 340 CB LYS A 22 -9.803 19.245 -12.467 1.00 0.00 C ATOM 341 CG LYS A 22 -11.176 19.904 -12.733 1.00 0.00 C ATOM 342 CD LYS A 22 -11.156 20.924 -13.886 1.00 0.00 C ATOM 343 CE LYS A 22 -12.454 21.738 -14.025 1.00 0.00 C ATOM 344 NZ LYS A 22 -13.631 20.848 -14.172 1.00 0.00 N ATOM 0 H LYS A 22 -7.797 17.912 -11.507 1.00 0.00 H new ATOM 0 HA LYS A 22 -10.454 18.390 -10.594 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.115 19.992 -12.070 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.383 18.893 -13.409 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -11.905 19.126 -12.959 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.513 20.402 -11.824 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.323 21.611 -13.735 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.969 20.396 -14.821 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.583 22.374 -13.150 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.382 22.397 -14.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -14.443 21.400 -14.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -13.413 20.094 -14.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.863 20.425 -13.251 1.00 0.00 H new ATOM 358 N LYS A 23 -11.396 16.134 -11.321 1.00 0.00 N ATOM 359 CA LYS A 23 -12.504 15.320 -11.772 1.00 0.00 C ATOM 360 C LYS A 23 -13.805 15.967 -11.340 1.00 0.00 C ATOM 361 O LYS A 23 -14.886 15.527 -11.718 1.00 0.00 O ATOM 362 CB LYS A 23 -12.367 13.889 -11.211 1.00 0.00 C ATOM 363 CG LYS A 23 -11.080 13.160 -11.652 1.00 0.00 C ATOM 364 CD LYS A 23 -11.173 12.377 -12.980 1.00 0.00 C ATOM 365 CE LYS A 23 -11.290 13.181 -14.286 1.00 0.00 C ATOM 366 NZ LYS A 23 -10.169 14.140 -14.432 1.00 0.00 N ATOM 0 H LYS A 23 -11.220 16.060 -10.319 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.500 15.250 -12.860 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -12.392 13.933 -10.122 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -13.230 13.303 -11.526 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.281 13.896 -11.741 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.789 12.467 -10.863 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.290 11.743 -13.056 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.036 11.715 -12.917 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -11.300 12.498 -15.136 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -12.237 13.721 -14.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.976 14.297 -15.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.424 15.043 -13.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.319 13.753 -13.973 1.00 0.00 H new HETATM 380 N ABA A 24 -13.712 17.082 -10.586 1.00 0.00 N HETATM 381 CA ABA A 24 -14.860 17.821 -10.098 1.00 0.00 C HETATM 382 C ABA A 24 -14.902 19.221 -10.700 1.00 0.00 C HETATM 383 O ABA A 24 -14.364 19.523 -11.779 1.00 0.00 O HETATM 384 CB ABA A 24 -14.815 17.924 -8.544 1.00 0.00 C HETATM 385 CG ABA A 24 -14.837 16.540 -7.928 1.00 0.00 C HETATM 0 HG2 ABA A 24 -15.750 16.024 -8.225 1.00 0.00 H new HETATM 0 HB3 ABA A 24 -15.666 18.503 -8.186 1.00 0.00 H new HETATM 0 HB2 ABA A 24 -13.915 18.454 -8.233 1.00 0.00 H new HETATM 0 HA ABA A 24 -15.759 17.283 -10.399 1.00 0.00 H new TER 391 ABA A 24