USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 241 hydrogens (0 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 Single : X 1 LYS N :NH3+ -175:sc= -0.0725 (180deg=-0.103) USER MOD Single : X 1 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0461) USER MOD Single : X 2 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00519) USER MOD Single : X 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0688) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ -157:sc= 1.13 (180deg=0.564) USER MOD Single : X 22 LYS NZ :NH3+ 167:sc= -0.0337 (180deg=-0.201) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 6.953 1.155 -16.218 1.00 0.00 N ATOM 2 CA LYS X 1 6.996 -0.242 -15.734 1.00 0.00 C ATOM 3 C LYS X 1 7.998 -0.402 -14.592 1.00 0.00 C ATOM 4 O LYS X 1 7.600 -0.503 -13.428 1.00 0.00 O ATOM 5 CB LYS X 1 7.337 -1.200 -16.883 1.00 0.00 C ATOM 6 CG LYS X 1 6.250 -1.273 -17.943 1.00 0.00 C ATOM 7 CD LYS X 1 4.954 -1.803 -17.359 1.00 0.00 C ATOM 8 CE LYS X 1 3.788 -1.619 -18.316 1.00 0.00 C ATOM 9 NZ LYS X 1 4.030 -2.266 -19.633 1.00 0.00 N ATOM 0 H1 LYS X 1 6.205 1.251 -16.934 1.00 0.00 H new ATOM 0 H2 LYS X 1 6.754 1.793 -15.421 1.00 0.00 H new ATOM 0 H3 LYS X 1 7.870 1.405 -16.640 1.00 0.00 H new ATOM 0 HA LYS X 1 6.007 -0.493 -15.351 1.00 0.00 H new ATOM 0 HB2 LYS X 1 8.269 -0.881 -17.349 1.00 0.00 H new ATOM 0 HB3 LYS X 1 7.508 -2.197 -16.478 1.00 0.00 H new ATOM 0 HG2 LYS X 1 6.084 -0.283 -18.367 1.00 0.00 H new ATOM 0 HG3 LYS X 1 6.576 -1.918 -18.759 1.00 0.00 H new ATOM 0 HD2 LYS X 1 5.067 -2.861 -17.123 1.00 0.00 H new ATOM 0 HD3 LYS X 1 4.740 -1.289 -16.422 1.00 0.00 H new ATOM 0 HE2 LYS X 1 2.885 -2.036 -17.869 1.00 0.00 H new ATOM 0 HE3 LYS X 1 3.608 -0.554 -18.465 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 3.155 -2.247 -20.195 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 4.779 -1.752 -20.140 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 4.326 -3.252 -19.486 1.00 0.00 H new ATOM 25 N LYS X 2 9.292 -0.382 -14.911 1.00 0.00 N ATOM 26 CA LYS X 2 10.321 -0.650 -13.911 1.00 0.00 C ATOM 27 C LYS X 2 10.616 0.593 -13.063 1.00 0.00 C ATOM 28 O LYS X 2 11.697 1.180 -13.123 1.00 0.00 O ATOM 29 CB LYS X 2 11.605 -1.204 -14.557 1.00 0.00 C ATOM 30 CG LYS X 2 12.291 -0.282 -15.559 1.00 0.00 C ATOM 31 CD LYS X 2 13.597 -0.896 -16.039 1.00 0.00 C ATOM 32 CE LYS X 2 14.433 0.081 -16.848 1.00 0.00 C ATOM 33 NZ LYS X 2 13.752 0.516 -18.095 1.00 0.00 N ATOM 0 H LYS X 2 9.649 -0.185 -15.846 1.00 0.00 H new ATOM 0 HA LYS X 2 9.932 -1.419 -13.243 1.00 0.00 H new ATOM 0 HB2 LYS X 2 12.315 -1.442 -13.765 1.00 0.00 H new ATOM 0 HB3 LYS X 2 11.362 -2.140 -15.060 1.00 0.00 H new ATOM 0 HG2 LYS X 2 11.632 -0.104 -16.409 1.00 0.00 H new ATOM 0 HG3 LYS X 2 12.485 0.686 -15.098 1.00 0.00 H new ATOM 0 HD2 LYS X 2 14.173 -1.237 -15.179 1.00 0.00 H new ATOM 0 HD3 LYS X 2 13.381 -1.775 -16.647 1.00 0.00 H new ATOM 0 HE2 LYS X 2 14.658 0.955 -16.237 1.00 0.00 H new ATOM 0 HE3 LYS X 2 15.386 -0.384 -17.101 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 14.383 1.141 -18.635 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 13.515 -0.318 -18.670 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 12.880 1.029 -17.854 1.00 0.00 H new ATOM 47 N LEU X 3 9.626 0.984 -12.275 1.00 0.00 N ATOM 48 CA LEU X 3 9.752 2.101 -11.345 1.00 0.00 C ATOM 49 C LEU X 3 8.510 2.187 -10.467 1.00 0.00 C ATOM 50 O LEU X 3 8.591 2.543 -9.298 1.00 0.00 O ATOM 51 CB LEU X 3 9.971 3.446 -12.068 1.00 0.00 C ATOM 52 CG LEU X 3 8.758 4.027 -12.811 1.00 0.00 C ATOM 53 CD1 LEU X 3 8.975 5.505 -13.097 1.00 0.00 C ATOM 54 CD2 LEU X 3 8.501 3.280 -14.111 1.00 0.00 C ATOM 0 H LEU X 3 8.710 0.536 -12.261 1.00 0.00 H new ATOM 0 HA LEU X 3 10.633 1.912 -10.731 1.00 0.00 H new ATOM 0 HB2 LEU X 3 10.305 4.179 -11.333 1.00 0.00 H new ATOM 0 HB3 LEU X 3 10.783 3.321 -12.785 1.00 0.00 H new ATOM 0 HG LEU X 3 7.884 3.910 -12.171 1.00 0.00 H new ATOM 0 HD11 LEU X 3 8.108 5.905 -13.624 1.00 0.00 H new ATOM 0 HD12 LEU X 3 9.108 6.042 -12.158 1.00 0.00 H new ATOM 0 HD13 LEU X 3 9.864 5.629 -13.715 1.00 0.00 H new ATOM 0 HD21 LEU X 3 7.637 3.713 -14.615 1.00 0.00 H new ATOM 0 HD22 LEU X 3 9.376 3.361 -14.756 1.00 0.00 H new ATOM 0 HD23 LEU X 3 8.306 2.230 -13.895 1.00 0.00 H new ATOM 66 N LYS X 4 7.359 1.848 -11.042 1.00 0.00 N ATOM 67 CA LYS X 4 6.101 1.931 -10.313 1.00 0.00 C ATOM 68 C LYS X 4 5.563 0.539 -9.990 1.00 0.00 C ATOM 69 O LYS X 4 5.259 0.235 -8.838 1.00 0.00 O ATOM 70 CB LYS X 4 5.065 2.716 -11.122 1.00 0.00 C ATOM 71 CG LYS X 4 3.894 3.200 -10.283 1.00 0.00 C ATOM 72 CD LYS X 4 4.355 4.176 -9.217 1.00 0.00 C ATOM 73 CE LYS X 4 3.217 4.592 -8.310 1.00 0.00 C ATOM 74 NZ LYS X 4 3.635 5.636 -7.342 1.00 0.00 N ATOM 0 H LYS X 4 7.273 1.516 -12.003 1.00 0.00 H new ATOM 0 HA LYS X 4 6.290 2.454 -9.376 1.00 0.00 H new ATOM 0 HB2 LYS X 4 5.550 3.574 -11.587 1.00 0.00 H new ATOM 0 HB3 LYS X 4 4.690 2.086 -11.929 1.00 0.00 H new ATOM 0 HG2 LYS X 4 3.156 3.680 -10.925 1.00 0.00 H new ATOM 0 HG3 LYS X 4 3.402 2.348 -9.813 1.00 0.00 H new ATOM 0 HD2 LYS X 4 5.146 3.719 -8.622 1.00 0.00 H new ATOM 0 HD3 LYS X 4 4.783 5.059 -9.692 1.00 0.00 H new ATOM 0 HE2 LYS X 4 2.390 4.966 -8.913 1.00 0.00 H new ATOM 0 HE3 LYS X 4 2.848 3.721 -7.768 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 2.828 5.894 -6.739 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 4.407 5.270 -6.749 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 3.964 6.477 -7.859 1.00 0.00 H new ATOM 88 N LEU X 5 5.462 -0.310 -11.007 1.00 0.00 N ATOM 89 CA LEU X 5 4.956 -1.670 -10.821 1.00 0.00 C ATOM 90 C LEU X 5 5.989 -2.539 -10.108 1.00 0.00 C ATOM 91 O LEU X 5 5.698 -3.660 -9.687 1.00 0.00 O ATOM 92 CB LEU X 5 4.586 -2.295 -12.169 1.00 0.00 C ATOM 93 CG LEU X 5 3.467 -1.580 -12.933 1.00 0.00 C ATOM 94 CD1 LEU X 5 3.178 -2.293 -14.241 1.00 0.00 C ATOM 95 CD2 LEU X 5 2.206 -1.494 -12.086 1.00 0.00 C ATOM 0 H LEU X 5 5.722 -0.084 -11.967 1.00 0.00 H new ATOM 0 HA LEU X 5 4.061 -1.615 -10.201 1.00 0.00 H new ATOM 0 HB2 LEU X 5 5.476 -2.318 -12.797 1.00 0.00 H new ATOM 0 HB3 LEU X 5 4.287 -3.330 -12.002 1.00 0.00 H new ATOM 0 HG LEU X 5 3.800 -0.566 -13.156 1.00 0.00 H new ATOM 0 HD11 LEU X 5 2.381 -1.772 -14.771 1.00 0.00 H new ATOM 0 HD12 LEU X 5 4.077 -2.302 -14.857 1.00 0.00 H new ATOM 0 HD13 LEU X 5 2.868 -3.318 -14.036 1.00 0.00 H new ATOM 0 HD21 LEU X 5 1.424 -0.983 -12.648 1.00 0.00 H new ATOM 0 HD22 LEU X 5 1.870 -2.499 -11.830 1.00 0.00 H new ATOM 0 HD23 LEU X 5 2.418 -0.939 -11.172 1.00 0.00 H new ATOM 107 N ALA X 6 7.198 -2.010 -9.982 1.00 0.00 N ATOM 108 CA ALA X 6 8.267 -2.691 -9.271 1.00 0.00 C ATOM 109 C ALA X 6 8.399 -2.139 -7.860 1.00 0.00 C ATOM 110 O ALA X 6 9.274 -2.551 -7.098 1.00 0.00 O ATOM 111 CB ALA X 6 9.579 -2.540 -10.021 1.00 0.00 C ATOM 0 H ALA X 6 7.463 -1.103 -10.367 1.00 0.00 H new ATOM 0 HA ALA X 6 8.022 -3.751 -9.208 1.00 0.00 H new ATOM 0 HB1 ALA X 6 10.371 -3.055 -9.477 1.00 0.00 H new ATOM 0 HB2 ALA X 6 9.481 -2.974 -11.016 1.00 0.00 H new ATOM 0 HB3 ALA X 6 9.828 -1.483 -10.109 1.00 0.00 H new ATOM 117 N LEU X 7 7.523 -1.207 -7.517 1.00 0.00 N ATOM 118 CA LEU X 7 7.562 -0.559 -6.217 1.00 0.00 C ATOM 119 C LEU X 7 6.509 -1.171 -5.301 1.00 0.00 C ATOM 120 O LEU X 7 5.310 -1.044 -5.551 1.00 0.00 O ATOM 121 CB LEU X 7 7.324 0.945 -6.372 1.00 0.00 C ATOM 122 CG LEU X 7 7.517 1.769 -5.096 1.00 0.00 C ATOM 123 CD1 LEU X 7 8.961 1.692 -4.626 1.00 0.00 C ATOM 124 CD2 LEU X 7 7.110 3.214 -5.329 1.00 0.00 C ATOM 0 H LEU X 7 6.772 -0.882 -8.126 1.00 0.00 H new ATOM 0 HA LEU X 7 8.545 -0.711 -5.772 1.00 0.00 H new ATOM 0 HB2 LEU X 7 7.999 1.327 -7.138 1.00 0.00 H new ATOM 0 HB3 LEU X 7 6.308 1.101 -6.736 1.00 0.00 H new ATOM 0 HG LEU X 7 6.878 1.353 -4.317 1.00 0.00 H new ATOM 0 HD11 LEU X 7 9.080 2.283 -3.718 1.00 0.00 H new ATOM 0 HD12 LEU X 7 9.222 0.654 -4.420 1.00 0.00 H new ATOM 0 HD13 LEU X 7 9.618 2.083 -5.403 1.00 0.00 H new ATOM 0 HD21 LEU X 7 7.254 3.785 -4.412 1.00 0.00 H new ATOM 0 HD22 LEU X 7 7.723 3.641 -6.122 1.00 0.00 H new ATOM 0 HD23 LEU X 7 6.060 3.254 -5.620 1.00 0.00 H new ATOM 136 N ALA X 8 6.975 -1.871 -4.266 1.00 0.00 N ATOM 137 CA ALA X 8 6.103 -2.562 -3.309 1.00 0.00 C ATOM 138 C ALA X 8 5.396 -3.753 -3.960 1.00 0.00 C ATOM 139 O ALA X 8 4.584 -4.424 -3.321 1.00 0.00 O ATOM 140 CB ALA X 8 5.095 -1.599 -2.686 1.00 0.00 C ATOM 0 H ALA X 8 7.969 -1.976 -4.065 1.00 0.00 H new ATOM 0 HA ALA X 8 6.734 -2.948 -2.509 1.00 0.00 H new ATOM 0 HB1 ALA X 8 4.463 -2.140 -1.981 1.00 0.00 H new ATOM 0 HB2 ALA X 8 5.627 -0.805 -2.161 1.00 0.00 H new ATOM 0 HB3 ALA X 8 4.475 -1.164 -3.470 1.00 0.00 H new ATOM 146 N LYS X 9 5.715 -3.990 -5.234 1.00 0.00 N ATOM 147 CA LYS X 9 5.214 -5.136 -5.998 1.00 0.00 C ATOM 148 C LYS X 9 3.729 -4.994 -6.314 1.00 0.00 C ATOM 149 O LYS X 9 3.357 -4.635 -7.428 1.00 0.00 O ATOM 150 CB LYS X 9 5.479 -6.465 -5.273 1.00 0.00 C ATOM 151 CG LYS X 9 6.958 -6.801 -5.107 1.00 0.00 C ATOM 152 CD LYS X 9 7.681 -6.865 -6.449 1.00 0.00 C ATOM 153 CE LYS X 9 7.074 -7.909 -7.378 1.00 0.00 C ATOM 154 NZ LYS X 9 7.162 -9.284 -6.819 1.00 0.00 N ATOM 0 H LYS X 9 6.336 -3.385 -5.771 1.00 0.00 H new ATOM 0 HA LYS X 9 5.764 -5.148 -6.939 1.00 0.00 H new ATOM 0 HB2 LYS X 9 5.013 -6.428 -4.288 1.00 0.00 H new ATOM 0 HB3 LYS X 9 4.994 -7.270 -5.825 1.00 0.00 H new ATOM 0 HG2 LYS X 9 7.432 -6.050 -4.475 1.00 0.00 H new ATOM 0 HG3 LYS X 9 7.058 -7.758 -4.595 1.00 0.00 H new ATOM 0 HD2 LYS X 9 7.641 -5.887 -6.929 1.00 0.00 H new ATOM 0 HD3 LYS X 9 8.733 -7.096 -6.283 1.00 0.00 H new ATOM 0 HE2 LYS X 9 6.029 -7.662 -7.565 1.00 0.00 H new ATOM 0 HE3 LYS X 9 7.586 -7.877 -8.340 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 6.830 -9.969 -7.528 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 8.149 -9.495 -6.570 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 6.568 -9.351 -5.968 1.00 0.00 H new ATOM 168 N LEU X 10 2.886 -5.272 -5.333 1.00 0.00 N ATOM 169 CA LEU X 10 1.446 -5.184 -5.527 1.00 0.00 C ATOM 170 C LEU X 10 0.907 -3.896 -4.927 1.00 0.00 C ATOM 171 O LEU X 10 -0.302 -3.660 -4.917 1.00 0.00 O ATOM 172 CB LEU X 10 0.719 -6.393 -4.914 1.00 0.00 C ATOM 173 CG LEU X 10 0.864 -7.724 -5.669 1.00 0.00 C ATOM 174 CD1 LEU X 10 2.271 -8.292 -5.536 1.00 0.00 C ATOM 175 CD2 LEU X 10 -0.161 -8.726 -5.163 1.00 0.00 C ATOM 0 H LEU X 10 3.171 -5.560 -4.397 1.00 0.00 H new ATOM 0 HA LEU X 10 1.258 -5.185 -6.601 1.00 0.00 H new ATOM 0 HB2 LEU X 10 1.085 -6.534 -3.897 1.00 0.00 H new ATOM 0 HB3 LEU X 10 -0.342 -6.154 -4.841 1.00 0.00 H new ATOM 0 HG LEU X 10 0.684 -7.531 -6.727 1.00 0.00 H new ATOM 0 HD11 LEU X 10 2.337 -9.233 -6.082 1.00 0.00 H new ATOM 0 HD12 LEU X 10 2.990 -7.583 -5.947 1.00 0.00 H new ATOM 0 HD13 LEU X 10 2.495 -8.467 -4.484 1.00 0.00 H new ATOM 0 HD21 LEU X 10 -0.050 -9.665 -5.705 1.00 0.00 H new ATOM 0 HD22 LEU X 10 -0.005 -8.900 -4.098 1.00 0.00 H new ATOM 0 HD23 LEU X 10 -1.165 -8.332 -5.323 1.00 0.00 H new ATOM 187 N ALA X 11 1.833 -3.065 -4.433 1.00 0.00 N ATOM 188 CA ALA X 11 1.502 -1.797 -3.780 1.00 0.00 C ATOM 189 C ALA X 11 0.456 -1.983 -2.677 1.00 0.00 C ATOM 190 O ALA X 11 -0.659 -1.475 -2.778 1.00 0.00 O ATOM 191 CB ALA X 11 1.021 -0.775 -4.805 1.00 0.00 C ATOM 0 H ALA X 11 2.834 -3.255 -4.476 1.00 0.00 H new ATOM 0 HA ALA X 11 2.412 -1.423 -3.311 1.00 0.00 H new ATOM 0 HB1 ALA X 11 0.780 0.161 -4.300 1.00 0.00 H new ATOM 0 HB2 ALA X 11 1.807 -0.599 -5.540 1.00 0.00 H new ATOM 0 HB3 ALA X 11 0.132 -1.155 -5.308 1.00 0.00 H new ATOM 197 N PRO X 12 0.817 -2.693 -1.588 1.00 0.00 N ATOM 198 CA PRO X 12 -0.118 -3.030 -0.500 1.00 0.00 C ATOM 199 C PRO X 12 -0.792 -1.803 0.114 1.00 0.00 C ATOM 200 O PRO X 12 -1.931 -1.876 0.572 1.00 0.00 O ATOM 201 CB PRO X 12 0.762 -3.728 0.545 1.00 0.00 C ATOM 202 CG PRO X 12 2.166 -3.403 0.164 1.00 0.00 C ATOM 203 CD PRO X 12 2.159 -3.225 -1.326 1.00 0.00 C ATOM 0 HA PRO X 12 -0.938 -3.646 -0.868 1.00 0.00 H new ATOM 0 HB2 PRO X 12 0.536 -3.372 1.550 1.00 0.00 H new ATOM 0 HB3 PRO X 12 0.594 -4.805 0.543 1.00 0.00 H new ATOM 0 HG2 PRO X 12 2.506 -2.496 0.664 1.00 0.00 H new ATOM 0 HG3 PRO X 12 2.845 -4.203 0.458 1.00 0.00 H new ATOM 0 HD2 PRO X 12 2.937 -2.536 -1.654 1.00 0.00 H new ATOM 0 HD3 PRO X 12 2.328 -4.168 -1.846 1.00 0.00 H new ATOM 211 N LEU X 13 -0.088 -0.679 0.110 1.00 0.00 N ATOM 212 CA LEU X 13 -0.624 0.557 0.667 1.00 0.00 C ATOM 213 C LEU X 13 -1.844 1.021 -0.121 1.00 0.00 C ATOM 214 O LEU X 13 -2.822 1.502 0.450 1.00 0.00 O ATOM 215 CB LEU X 13 0.447 1.651 0.681 1.00 0.00 C ATOM 216 CG LEU X 13 1.678 1.346 1.540 1.00 0.00 C ATOM 217 CD1 LEU X 13 2.673 2.492 1.468 1.00 0.00 C ATOM 218 CD2 LEU X 13 1.269 1.080 2.982 1.00 0.00 C ATOM 0 H LEU X 13 0.854 -0.597 -0.272 1.00 0.00 H new ATOM 0 HA LEU X 13 -0.932 0.360 1.694 1.00 0.00 H new ATOM 0 HB2 LEU X 13 0.774 1.831 -0.343 1.00 0.00 H new ATOM 0 HB3 LEU X 13 -0.006 2.576 1.038 1.00 0.00 H new ATOM 0 HG LEU X 13 2.159 0.449 1.149 1.00 0.00 H new ATOM 0 HD11 LEU X 13 3.542 2.259 2.084 1.00 0.00 H new ATOM 0 HD12 LEU X 13 2.989 2.635 0.435 1.00 0.00 H new ATOM 0 HD13 LEU X 13 2.203 3.405 1.834 1.00 0.00 H new ATOM 0 HD21 LEU X 13 2.156 0.865 3.578 1.00 0.00 H new ATOM 0 HD22 LEU X 13 0.765 1.958 3.385 1.00 0.00 H new ATOM 0 HD23 LEU X 13 0.593 0.226 3.017 1.00 0.00 H new ATOM 230 N TRP X 14 -1.797 0.834 -1.432 1.00 0.00 N ATOM 231 CA TRP X 14 -2.895 1.240 -2.296 1.00 0.00 C ATOM 232 C TRP X 14 -3.964 0.156 -2.362 1.00 0.00 C ATOM 233 O TRP X 14 -4.932 0.267 -3.112 1.00 0.00 O ATOM 234 CB TRP X 14 -2.380 1.573 -3.696 1.00 0.00 C ATOM 235 CG TRP X 14 -1.641 2.874 -3.750 1.00 0.00 C ATOM 236 CD1 TRP X 14 -0.288 3.058 -3.705 1.00 0.00 C ATOM 237 CD2 TRP X 14 -2.220 4.179 -3.842 1.00 0.00 C ATOM 238 NE1 TRP X 14 0.005 4.400 -3.767 1.00 0.00 N ATOM 239 CE2 TRP X 14 -1.164 5.108 -3.847 1.00 0.00 C ATOM 240 CE3 TRP X 14 -3.533 4.651 -3.913 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -1.383 6.483 -3.933 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -3.749 6.012 -3.996 1.00 0.00 C ATOM 243 CH2 TRP X 14 -2.679 6.915 -4.000 1.00 0.00 C ATOM 0 H TRP X 14 -1.011 0.404 -1.920 1.00 0.00 H new ATOM 0 HA TRP X 14 -3.348 2.136 -1.872 1.00 0.00 H new ATOM 0 HB2 TRP X 14 -1.722 0.773 -4.036 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -3.221 1.610 -4.388 1.00 0.00 H new ATOM 0 HD1 TRP X 14 0.443 2.267 -3.632 1.00 0.00 H new ATOM 0 HE1 TRP X 14 0.942 4.803 -3.755 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -4.365 3.963 -3.903 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -0.559 7.181 -3.946 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -4.760 6.386 -4.059 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -2.881 7.974 -4.057 1.00 0.00 H new ATOM 254 N LYS X 15 -3.776 -0.895 -1.583 1.00 0.00 N ATOM 255 CA LYS X 15 -4.780 -1.937 -1.455 1.00 0.00 C ATOM 256 C LYS X 15 -5.494 -1.796 -0.119 1.00 0.00 C ATOM 257 O LYS X 15 -6.693 -2.051 -0.010 1.00 0.00 O ATOM 258 CB LYS X 15 -4.141 -3.324 -1.571 1.00 0.00 C ATOM 259 CG LYS X 15 -3.460 -3.579 -2.908 1.00 0.00 C ATOM 260 CD LYS X 15 -4.444 -3.503 -4.067 1.00 0.00 C ATOM 261 CE LYS X 15 -5.471 -4.628 -4.026 1.00 0.00 C ATOM 262 NZ LYS X 15 -6.411 -4.562 -5.177 1.00 0.00 N ATOM 0 H LYS X 15 -2.934 -1.050 -1.028 1.00 0.00 H new ATOM 0 HA LYS X 15 -5.503 -1.829 -2.263 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -3.409 -3.444 -0.773 1.00 0.00 H new ATOM 0 HB3 LYS X 15 -4.909 -4.081 -1.415 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -2.666 -2.847 -3.057 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -2.989 -4.562 -2.895 1.00 0.00 H new ATOM 0 HD2 LYS X 15 -4.959 -2.543 -4.042 1.00 0.00 H new ATOM 0 HD3 LYS X 15 -3.897 -3.547 -5.009 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -4.957 -5.589 -4.031 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -6.034 -4.573 -3.094 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -7.094 -5.344 -5.113 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -6.920 -3.655 -5.158 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -5.877 -4.641 -6.066 1.00 0.00 H new ATOM 276 N ALA X 16 -4.749 -1.366 0.891 1.00 0.00 N ATOM 277 CA ALA X 16 -5.295 -1.189 2.230 1.00 0.00 C ATOM 278 C ALA X 16 -6.197 0.037 2.309 1.00 0.00 C ATOM 279 O ALA X 16 -7.261 -0.008 2.922 1.00 0.00 O ATOM 280 CB ALA X 16 -4.173 -1.084 3.251 1.00 0.00 C ATOM 0 H ALA X 16 -3.760 -1.132 0.807 1.00 0.00 H new ATOM 0 HA ALA X 16 -5.902 -2.065 2.458 1.00 0.00 H new ATOM 0 HB1 ALA X 16 -4.598 -0.952 4.246 1.00 0.00 H new ATOM 0 HB2 ALA X 16 -3.575 -1.995 3.230 1.00 0.00 H new ATOM 0 HB3 ALA X 16 -3.541 -0.229 3.010 1.00 0.00 H new ATOM 286 N LEU X 17 -5.781 1.127 1.673 1.00 0.00 N ATOM 287 CA LEU X 17 -6.568 2.352 1.679 1.00 0.00 C ATOM 288 C LEU X 17 -7.706 2.236 0.681 1.00 0.00 C ATOM 289 O LEU X 17 -8.726 2.920 0.793 1.00 0.00 O ATOM 290 CB LEU X 17 -5.696 3.573 1.352 1.00 0.00 C ATOM 291 CG LEU X 17 -4.883 4.148 2.522 1.00 0.00 C ATOM 292 CD1 LEU X 17 -5.802 4.538 3.669 1.00 0.00 C ATOM 293 CD2 LEU X 17 -3.819 3.166 2.998 1.00 0.00 C ATOM 0 H LEU X 17 -4.908 1.186 1.150 1.00 0.00 H new ATOM 0 HA LEU X 17 -6.978 2.492 2.679 1.00 0.00 H new ATOM 0 HB2 LEU X 17 -5.005 3.299 0.554 1.00 0.00 H new ATOM 0 HB3 LEU X 17 -6.339 4.361 0.960 1.00 0.00 H new ATOM 0 HG LEU X 17 -4.372 5.042 2.164 1.00 0.00 H new ATOM 0 HD11 LEU X 17 -5.209 4.943 4.489 1.00 0.00 H new ATOM 0 HD12 LEU X 17 -6.511 5.292 3.327 1.00 0.00 H new ATOM 0 HD13 LEU X 17 -6.346 3.659 4.015 1.00 0.00 H new ATOM 0 HD21 LEU X 17 -3.263 3.605 3.826 1.00 0.00 H new ATOM 0 HD22 LEU X 17 -4.297 2.244 3.330 1.00 0.00 H new ATOM 0 HD23 LEU X 17 -3.135 2.945 2.179 1.00 0.00 H new ATOM 305 N ALA X 18 -7.533 1.344 -0.285 1.00 0.00 N ATOM 306 CA ALA X 18 -8.545 1.114 -1.296 1.00 0.00 C ATOM 307 C ALA X 18 -9.727 0.351 -0.714 1.00 0.00 C ATOM 308 O ALA X 18 -10.829 0.398 -1.253 1.00 0.00 O ATOM 309 CB ALA X 18 -7.961 0.364 -2.481 1.00 0.00 C ATOM 0 H ALA X 18 -6.697 0.768 -0.386 1.00 0.00 H new ATOM 0 HA ALA X 18 -8.901 2.084 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -8.738 0.202 -3.228 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -7.153 0.949 -2.919 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -7.573 -0.598 -2.147 1.00 0.00 H new ATOM 315 N LEU X 19 -9.487 -0.351 0.392 1.00 0.00 N ATOM 316 CA LEU X 19 -10.541 -1.095 1.073 1.00 0.00 C ATOM 317 C LEU X 19 -11.654 -0.156 1.522 1.00 0.00 C ATOM 318 O LEU X 19 -12.834 -0.437 1.319 1.00 0.00 O ATOM 319 CB LEU X 19 -9.976 -1.850 2.280 1.00 0.00 C ATOM 320 CG LEU X 19 -8.962 -2.946 1.947 1.00 0.00 C ATOM 321 CD1 LEU X 19 -8.424 -3.582 3.221 1.00 0.00 C ATOM 322 CD2 LEU X 19 -9.585 -3.999 1.038 1.00 0.00 C ATOM 0 H LEU X 19 -8.571 -0.419 0.835 1.00 0.00 H new ATOM 0 HA LEU X 19 -10.953 -1.818 0.370 1.00 0.00 H new ATOM 0 HB2 LEU X 19 -9.503 -1.131 2.949 1.00 0.00 H new ATOM 0 HB3 LEU X 19 -10.805 -2.298 2.828 1.00 0.00 H new ATOM 0 HG LEU X 19 -8.127 -2.490 1.414 1.00 0.00 H new ATOM 0 HD11 LEU X 19 -7.704 -4.359 2.964 1.00 0.00 H new ATOM 0 HD12 LEU X 19 -7.935 -2.821 3.829 1.00 0.00 H new ATOM 0 HD13 LEU X 19 -9.247 -4.022 3.784 1.00 0.00 H new ATOM 0 HD21 LEU X 19 -8.847 -4.769 0.814 1.00 0.00 H new ATOM 0 HD22 LEU X 19 -10.441 -4.452 1.539 1.00 0.00 H new ATOM 0 HD23 LEU X 19 -9.914 -3.530 0.110 1.00 0.00 H new ATOM 334 N LYS X 20 -11.273 0.971 2.112 1.00 0.00 N ATOM 335 CA LYS X 20 -12.251 1.942 2.585 1.00 0.00 C ATOM 336 C LYS X 20 -12.823 2.726 1.414 1.00 0.00 C ATOM 337 O LYS X 20 -14.011 3.042 1.391 1.00 0.00 O ATOM 338 CB LYS X 20 -11.617 2.897 3.598 1.00 0.00 C ATOM 339 CG LYS X 20 -12.614 3.856 4.222 1.00 0.00 C ATOM 340 CD LYS X 20 -11.949 4.773 5.231 1.00 0.00 C ATOM 341 CE LYS X 20 -12.955 5.707 5.884 1.00 0.00 C ATOM 342 NZ LYS X 20 -13.640 6.581 4.891 1.00 0.00 N ATOM 0 H LYS X 20 -10.301 1.233 2.273 1.00 0.00 H new ATOM 0 HA LYS X 20 -13.060 1.402 3.078 1.00 0.00 H new ATOM 0 HB2 LYS X 20 -11.140 2.315 4.387 1.00 0.00 H new ATOM 0 HB3 LYS X 20 -10.832 3.470 3.105 1.00 0.00 H new ATOM 0 HG2 LYS X 20 -13.084 4.453 3.440 1.00 0.00 H new ATOM 0 HG3 LYS X 20 -13.407 3.290 4.711 1.00 0.00 H new ATOM 0 HD2 LYS X 20 -11.455 4.175 5.997 1.00 0.00 H new ATOM 0 HD3 LYS X 20 -11.175 5.359 4.736 1.00 0.00 H new ATOM 0 HE2 LYS X 20 -13.699 5.119 6.421 1.00 0.00 H new ATOM 0 HE3 LYS X 20 -12.446 6.328 6.622 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 -14.001 7.432 5.368 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 -12.965 6.860 4.150 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 -14.432 6.063 4.461 1.00 0.00 H new ATOM 356 N LEU X 21 -11.972 3.020 0.435 1.00 0.00 N ATOM 357 CA LEU X 21 -12.379 3.764 -0.758 1.00 0.00 C ATOM 358 C LEU X 21 -13.425 2.982 -1.555 1.00 0.00 C ATOM 359 O LEU X 21 -14.255 3.560 -2.257 1.00 0.00 O ATOM 360 CB LEU X 21 -11.154 4.052 -1.635 1.00 0.00 C ATOM 361 CG LEU X 21 -11.417 4.875 -2.897 1.00 0.00 C ATOM 362 CD1 LEU X 21 -11.880 6.278 -2.535 1.00 0.00 C ATOM 363 CD2 LEU X 21 -10.164 4.930 -3.759 1.00 0.00 C ATOM 0 H LEU X 21 -10.988 2.753 0.443 1.00 0.00 H new ATOM 0 HA LEU X 21 -12.825 4.707 -0.443 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -10.413 4.575 -1.031 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -10.710 3.101 -1.930 1.00 0.00 H new ATOM 0 HG LEU X 21 -12.210 4.392 -3.467 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -12.062 6.848 -3.446 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -12.801 6.219 -1.954 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -11.110 6.774 -1.945 1.00 0.00 H new ATOM 0 HD21 LEU X 21 -10.364 5.519 -4.654 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -9.354 5.392 -3.194 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -9.875 3.919 -4.046 1.00 0.00 H new ATOM 375 N LYS X 22 -13.371 1.664 -1.429 1.00 0.00 N ATOM 376 CA LYS X 22 -14.288 0.772 -2.129 1.00 0.00 C ATOM 377 C LYS X 22 -15.629 0.688 -1.396 1.00 0.00 C ATOM 378 O LYS X 22 -16.615 0.170 -1.928 1.00 0.00 O ATOM 379 CB LYS X 22 -13.650 -0.619 -2.234 1.00 0.00 C ATOM 380 CG LYS X 22 -14.424 -1.609 -3.088 1.00 0.00 C ATOM 381 CD LYS X 22 -13.732 -2.961 -3.119 1.00 0.00 C ATOM 382 CE LYS X 22 -14.475 -3.953 -3.994 1.00 0.00 C ATOM 383 NZ LYS X 22 -14.520 -3.520 -5.415 1.00 0.00 N ATOM 0 H LYS X 22 -12.692 1.182 -0.840 1.00 0.00 H new ATOM 0 HA LYS X 22 -14.477 1.165 -3.128 1.00 0.00 H new ATOM 0 HB2 LYS X 22 -12.646 -0.513 -2.644 1.00 0.00 H new ATOM 0 HB3 LYS X 22 -13.543 -1.031 -1.231 1.00 0.00 H new ATOM 0 HG2 LYS X 22 -15.434 -1.723 -2.694 1.00 0.00 H new ATOM 0 HG3 LYS X 22 -14.519 -1.222 -4.103 1.00 0.00 H new ATOM 0 HD2 LYS X 22 -12.714 -2.840 -3.490 1.00 0.00 H new ATOM 0 HD3 LYS X 22 -13.657 -3.355 -2.105 1.00 0.00 H new ATOM 0 HE2 LYS X 22 -13.992 -4.928 -3.928 1.00 0.00 H new ATOM 0 HE3 LYS X 22 -15.492 -4.075 -3.620 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 -14.835 -4.313 -6.010 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 -15.185 -2.727 -5.515 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 -13.572 -3.217 -5.716 1.00 0.00 H new ATOM 397 N LYS X 23 -15.657 1.202 -0.175 1.00 0.00 N ATOM 398 CA LYS X 23 -16.851 1.152 0.656 1.00 0.00 C ATOM 399 C LYS X 23 -17.472 2.538 0.805 1.00 0.00 C ATOM 400 O LYS X 23 -18.553 2.802 0.275 1.00 0.00 O ATOM 401 CB LYS X 23 -16.510 0.582 2.038 1.00 0.00 C ATOM 402 CG LYS X 23 -17.693 0.528 2.992 1.00 0.00 C ATOM 403 CD LYS X 23 -17.252 0.135 4.389 1.00 0.00 C ATOM 404 CE LYS X 23 -18.425 0.074 5.352 1.00 0.00 C ATOM 405 NZ LYS X 23 -17.984 -0.218 6.740 1.00 0.00 N ATOM 0 H LYS X 23 -14.860 1.662 0.265 1.00 0.00 H new ATOM 0 HA LYS X 23 -17.576 0.501 0.168 1.00 0.00 H new ATOM 0 HB2 LYS X 23 -16.108 -0.424 1.916 1.00 0.00 H new ATOM 0 HB3 LYS X 23 -15.722 1.188 2.486 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -18.184 1.501 3.023 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -18.428 -0.188 2.625 1.00 0.00 H new ATOM 0 HD2 LYS X 23 -16.758 -0.836 4.355 1.00 0.00 H new ATOM 0 HD3 LYS X 23 -16.518 0.853 4.754 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -18.961 1.023 5.333 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -19.125 -0.694 5.024 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -18.813 -0.252 7.368 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -17.495 -1.135 6.763 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -17.336 0.528 7.062 1.00 0.00 H new ATOM 419 N ALA X 24 -16.778 3.419 1.518 1.00 0.00 N ATOM 420 CA ALA X 24 -17.276 4.754 1.813 1.00 0.00 C ATOM 421 C ALA X 24 -16.186 5.580 2.482 1.00 0.00 C ATOM 422 O ALA X 24 -15.867 5.310 3.664 1.00 0.00 O ATOM 423 CB ALA X 24 -18.515 4.686 2.700 1.00 0.00 C ATOM 424 OXT ALA X 24 -15.653 6.497 1.835 1.00 0.00 O ATOM 0 H ALA X 24 -15.855 3.226 1.907 1.00 0.00 H new ATOM 0 HA ALA X 24 -17.558 5.234 0.876 1.00 0.00 H new ATOM 0 HB1 ALA X 24 -18.870 5.696 2.908 1.00 0.00 H new ATOM 0 HB2 ALA X 24 -19.297 4.124 2.190 1.00 0.00 H new ATOM 0 HB3 ALA X 24 -18.265 4.190 3.638 1.00 0.00 H new TER 430 ALA X 24