USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 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+ -174:sc= -0.0939 (180deg=-0.189) USER MOD Single : X 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 15 LYS NZ :NH3+ -140:sc= 0.564 (180deg=0.245) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 22 LYS NZ :NH3+ -115:sc= 0.34 (180deg=-0.176) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -14.896 -6.068 8.907 1.00 0.00 N ATOM 2 CA LYS X 1 -14.639 -5.849 10.348 1.00 0.00 C ATOM 3 C LYS X 1 -13.150 -5.646 10.585 1.00 0.00 C ATOM 4 O LYS X 1 -12.394 -6.615 10.700 1.00 0.00 O ATOM 5 CB LYS X 1 -15.146 -7.039 11.168 1.00 0.00 C ATOM 6 CG LYS X 1 -16.648 -7.263 11.059 1.00 0.00 C ATOM 7 CD LYS X 1 -17.099 -8.455 11.889 1.00 0.00 C ATOM 8 CE LYS X 1 -16.805 -8.250 13.363 1.00 0.00 C ATOM 9 NZ LYS X 1 -17.208 -9.424 14.175 1.00 0.00 N ATOM 0 H1 LYS X 1 -15.922 -6.104 8.739 1.00 0.00 H new ATOM 0 H2 LYS X 1 -14.483 -5.287 8.358 1.00 0.00 H new ATOM 0 H3 LYS X 1 -14.465 -6.966 8.610 1.00 0.00 H new ATOM 0 HA LYS X 1 -15.175 -4.955 10.667 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -14.629 -7.941 10.841 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -14.886 -6.884 12.215 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -17.175 -6.368 11.391 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -16.918 -7.423 10.015 1.00 0.00 H new ATOM 0 HD2 LYS X 1 -18.168 -8.613 11.749 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -16.595 -9.355 11.538 1.00 0.00 H new ATOM 0 HE2 LYS X 1 -15.740 -8.063 13.498 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -17.332 -7.364 13.719 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 -16.991 -9.245 15.176 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 -18.229 -9.587 14.066 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 -16.687 -10.264 13.853 1.00 0.00 H new ATOM 25 N LYS X 2 -12.737 -4.376 10.636 1.00 0.00 N ATOM 26 CA LYS X 2 -11.335 -4.010 10.834 1.00 0.00 C ATOM 27 C LYS X 2 -10.461 -4.597 9.730 1.00 0.00 C ATOM 28 O LYS X 2 -9.440 -5.237 9.993 1.00 0.00 O ATOM 29 CB LYS X 2 -10.846 -4.466 12.212 1.00 0.00 C ATOM 30 CG LYS X 2 -11.572 -3.790 13.361 1.00 0.00 C ATOM 31 CD LYS X 2 -11.131 -4.339 14.706 1.00 0.00 C ATOM 32 CE LYS X 2 -11.836 -3.632 15.853 1.00 0.00 C ATOM 33 NZ LYS X 2 -11.468 -4.211 17.169 1.00 0.00 N ATOM 0 H LYS X 2 -13.364 -3.577 10.541 1.00 0.00 H new ATOM 0 HA LYS X 2 -11.258 -2.924 10.787 1.00 0.00 H new ATOM 0 HB2 LYS X 2 -10.973 -5.545 12.296 1.00 0.00 H new ATOM 0 HB3 LYS X 2 -9.778 -4.263 12.296 1.00 0.00 H new ATOM 0 HG2 LYS X 2 -11.386 -2.717 13.328 1.00 0.00 H new ATOM 0 HG3 LYS X 2 -12.647 -3.931 13.245 1.00 0.00 H new ATOM 0 HD2 LYS X 2 -11.342 -5.408 14.751 1.00 0.00 H new ATOM 0 HD3 LYS X 2 -10.053 -4.222 14.812 1.00 0.00 H new ATOM 0 HE2 LYS X 2 -11.581 -2.572 15.838 1.00 0.00 H new ATOM 0 HE3 LYS X 2 -12.915 -3.702 15.714 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 -11.969 -3.702 17.925 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -11.735 -5.216 17.193 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 -10.442 -4.122 17.313 1.00 0.00 H new ATOM 47 N LEU X 3 -10.870 -4.371 8.488 1.00 0.00 N ATOM 48 CA LEU X 3 -10.146 -4.881 7.330 1.00 0.00 C ATOM 49 C LEU X 3 -8.927 -4.014 7.015 1.00 0.00 C ATOM 50 O LEU X 3 -8.817 -3.440 5.934 1.00 0.00 O ATOM 51 CB LEU X 3 -11.072 -4.956 6.115 1.00 0.00 C ATOM 52 CG LEU X 3 -12.232 -5.947 6.244 1.00 0.00 C ATOM 53 CD1 LEU X 3 -13.136 -5.870 5.023 1.00 0.00 C ATOM 54 CD2 LEU X 3 -11.703 -7.362 6.432 1.00 0.00 C ATOM 0 H LEU X 3 -11.705 -3.834 8.256 1.00 0.00 H new ATOM 0 HA LEU X 3 -9.794 -5.885 7.568 1.00 0.00 H new ATOM 0 HB2 LEU X 3 -11.481 -3.963 5.928 1.00 0.00 H new ATOM 0 HB3 LEU X 3 -10.479 -5.226 5.241 1.00 0.00 H new ATOM 0 HG LEU X 3 -12.820 -5.680 7.122 1.00 0.00 H new ATOM 0 HD11 LEU X 3 -13.955 -6.581 5.131 1.00 0.00 H new ATOM 0 HD12 LEU X 3 -13.540 -4.862 4.933 1.00 0.00 H new ATOM 0 HD13 LEU X 3 -12.561 -6.112 4.129 1.00 0.00 H new ATOM 0 HD21 LEU X 3 -12.540 -8.054 6.522 1.00 0.00 H new ATOM 0 HD22 LEU X 3 -11.093 -7.640 5.572 1.00 0.00 H new ATOM 0 HD23 LEU X 3 -11.096 -7.406 7.337 1.00 0.00 H new ATOM 66 N LYS X 4 -8.027 -3.913 7.980 1.00 0.00 N ATOM 67 CA LYS X 4 -6.764 -3.221 7.780 1.00 0.00 C ATOM 68 C LYS X 4 -5.709 -4.219 7.323 1.00 0.00 C ATOM 69 O LYS X 4 -4.679 -3.858 6.760 1.00 0.00 O ATOM 70 CB LYS X 4 -6.323 -2.545 9.084 1.00 0.00 C ATOM 71 CG LYS X 4 -5.054 -1.709 8.958 1.00 0.00 C ATOM 72 CD LYS X 4 -4.579 -1.202 10.309 1.00 0.00 C ATOM 73 CE LYS X 4 -3.291 -0.406 10.187 1.00 0.00 C ATOM 74 NZ LYS X 4 -2.760 -0.007 11.515 1.00 0.00 N ATOM 0 H LYS X 4 -8.149 -4.304 8.914 1.00 0.00 H new ATOM 0 HA LYS X 4 -6.888 -2.454 7.016 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -7.131 -1.906 9.440 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -6.165 -3.312 9.842 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -4.268 -2.307 8.497 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -5.240 -0.863 8.296 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -5.352 -0.577 10.756 1.00 0.00 H new ATOM 0 HD3 LYS X 4 -4.423 -2.046 10.981 1.00 0.00 H new ATOM 0 HE2 LYS X 4 -2.544 -1.001 9.661 1.00 0.00 H new ATOM 0 HE3 LYS X 4 -3.470 0.485 9.585 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 -1.881 0.534 11.389 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 -3.462 0.582 12.007 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 -2.565 -0.858 12.081 1.00 0.00 H new ATOM 88 N LEU X 5 -5.997 -5.490 7.552 1.00 0.00 N ATOM 89 CA LEU X 5 -5.069 -6.560 7.231 1.00 0.00 C ATOM 90 C LEU X 5 -5.286 -7.052 5.804 1.00 0.00 C ATOM 91 O LEU X 5 -5.378 -8.253 5.554 1.00 0.00 O ATOM 92 CB LEU X 5 -5.244 -7.710 8.223 1.00 0.00 C ATOM 93 CG LEU X 5 -5.038 -7.329 9.691 1.00 0.00 C ATOM 94 CD1 LEU X 5 -5.331 -8.511 10.596 1.00 0.00 C ATOM 95 CD2 LEU X 5 -3.621 -6.820 9.920 1.00 0.00 C ATOM 0 H LEU X 5 -6.875 -5.807 7.963 1.00 0.00 H new ATOM 0 HA LEU X 5 -4.052 -6.176 7.306 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -6.246 -8.122 8.107 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -4.541 -8.503 7.966 1.00 0.00 H new ATOM 0 HG LEU X 5 -5.735 -6.527 9.936 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -5.179 -8.220 11.635 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -6.364 -8.829 10.456 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -4.661 -9.334 10.348 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -3.495 -6.554 10.970 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -2.907 -7.600 9.655 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -3.445 -5.941 9.300 1.00 0.00 H new ATOM 107 N ALA X 6 -5.365 -6.114 4.876 1.00 0.00 N ATOM 108 CA ALA X 6 -5.534 -6.439 3.468 1.00 0.00 C ATOM 109 C ALA X 6 -4.540 -5.649 2.623 1.00 0.00 C ATOM 110 O ALA X 6 -4.909 -4.680 1.960 1.00 0.00 O ATOM 111 CB ALA X 6 -6.964 -6.151 3.028 1.00 0.00 C ATOM 0 H ALA X 6 -5.315 -5.114 5.073 1.00 0.00 H new ATOM 0 HA ALA X 6 -5.339 -7.502 3.325 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -7.077 -6.399 1.972 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -7.655 -6.754 3.618 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -7.185 -5.094 3.178 1.00 0.00 H new ATOM 117 N PRO X 7 -3.263 -6.061 2.633 1.00 0.00 N ATOM 118 CA PRO X 7 -2.179 -5.323 1.974 1.00 0.00 C ATOM 119 C PRO X 7 -2.380 -5.192 0.467 1.00 0.00 C ATOM 120 O PRO X 7 -1.940 -4.217 -0.143 1.00 0.00 O ATOM 121 CB PRO X 7 -0.931 -6.164 2.268 1.00 0.00 C ATOM 122 CG PRO X 7 -1.304 -7.027 3.421 1.00 0.00 C ATOM 123 CD PRO X 7 -2.773 -7.289 3.277 1.00 0.00 C ATOM 0 HA PRO X 7 -2.119 -4.299 2.342 1.00 0.00 H new ATOM 0 HB2 PRO X 7 -0.648 -6.764 1.403 1.00 0.00 H new ATOM 0 HB3 PRO X 7 -0.078 -5.531 2.510 1.00 0.00 H new ATOM 0 HG2 PRO X 7 -0.738 -7.958 3.411 1.00 0.00 H new ATOM 0 HG3 PRO X 7 -1.086 -6.531 4.367 1.00 0.00 H new ATOM 0 HD2 PRO X 7 -2.968 -8.171 2.667 1.00 0.00 H new ATOM 0 HD3 PRO X 7 -3.250 -7.457 4.242 1.00 0.00 H new ATOM 131 N ALA X 8 -3.058 -6.177 -0.115 1.00 0.00 N ATOM 132 CA ALA X 8 -3.290 -6.229 -1.556 1.00 0.00 C ATOM 133 C ALA X 8 -4.069 -5.016 -2.058 1.00 0.00 C ATOM 134 O ALA X 8 -3.912 -4.606 -3.208 1.00 0.00 O ATOM 135 CB ALA X 8 -4.023 -7.514 -1.925 1.00 0.00 C ATOM 0 H ALA X 8 -3.462 -6.961 0.398 1.00 0.00 H new ATOM 0 HA ALA X 8 -2.315 -6.214 -2.043 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -4.190 -7.541 -3.002 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -3.422 -8.374 -1.629 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -4.982 -7.547 -1.408 1.00 0.00 H new ATOM 141 N LYS X 9 -4.901 -4.440 -1.199 1.00 0.00 N ATOM 142 CA LYS X 9 -5.710 -3.292 -1.589 1.00 0.00 C ATOM 143 C LYS X 9 -5.715 -2.220 -0.501 1.00 0.00 C ATOM 144 O LYS X 9 -6.726 -1.558 -0.263 1.00 0.00 O ATOM 145 CB LYS X 9 -7.140 -3.727 -1.938 1.00 0.00 C ATOM 146 CG LYS X 9 -7.803 -4.612 -0.896 1.00 0.00 C ATOM 147 CD LYS X 9 -9.210 -4.988 -1.329 1.00 0.00 C ATOM 148 CE LYS X 9 -9.813 -6.052 -0.431 1.00 0.00 C ATOM 149 NZ LYS X 9 -11.178 -6.439 -0.873 1.00 0.00 N ATOM 0 H LYS X 9 -5.033 -4.746 -0.235 1.00 0.00 H new ATOM 0 HA LYS X 9 -5.260 -2.855 -2.480 1.00 0.00 H new ATOM 0 HB2 LYS X 9 -7.752 -2.837 -2.082 1.00 0.00 H new ATOM 0 HB3 LYS X 9 -7.122 -4.259 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS X 9 -7.210 -5.514 -0.747 1.00 0.00 H new ATOM 0 HG3 LYS X 9 -7.838 -4.092 0.061 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -9.843 -4.101 -1.316 1.00 0.00 H new ATOM 0 HD3 LYS X 9 -9.189 -5.350 -2.357 1.00 0.00 H new ATOM 0 HE2 LYS X 9 -9.169 -6.932 -0.427 1.00 0.00 H new ATOM 0 HE3 LYS X 9 -9.854 -5.682 0.594 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 -11.556 -7.168 -0.235 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 -11.799 -5.605 -0.853 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 -11.136 -6.816 -1.842 1.00 0.00 H new ATOM 163 N LEU X 10 -4.574 -2.055 0.155 1.00 0.00 N ATOM 164 CA LEU X 10 -4.407 -1.009 1.157 1.00 0.00 C ATOM 165 C LEU X 10 -2.964 -0.524 1.147 1.00 0.00 C ATOM 166 O LEU X 10 -2.682 0.627 0.822 1.00 0.00 O ATOM 167 CB LEU X 10 -4.790 -1.521 2.549 1.00 0.00 C ATOM 168 CG LEU X 10 -4.739 -0.473 3.663 1.00 0.00 C ATOM 169 CD1 LEU X 10 -5.724 0.651 3.385 1.00 0.00 C ATOM 170 CD2 LEU X 10 -5.029 -1.116 5.011 1.00 0.00 C ATOM 0 H LEU X 10 -3.747 -2.634 0.011 1.00 0.00 H new ATOM 0 HA LEU X 10 -5.069 -0.178 0.913 1.00 0.00 H new ATOM 0 HB2 LEU X 10 -5.799 -1.931 2.503 1.00 0.00 H new ATOM 0 HB3 LEU X 10 -4.124 -2.342 2.813 1.00 0.00 H new ATOM 0 HG LEU X 10 -3.735 -0.049 3.692 1.00 0.00 H new ATOM 0 HD11 LEU X 10 -5.673 1.386 4.188 1.00 0.00 H new ATOM 0 HD12 LEU X 10 -5.472 1.129 2.438 1.00 0.00 H new ATOM 0 HD13 LEU X 10 -6.734 0.244 3.329 1.00 0.00 H new ATOM 0 HD21 LEU X 10 -4.989 -0.357 5.792 1.00 0.00 H new ATOM 0 HD22 LEU X 10 -6.021 -1.566 4.993 1.00 0.00 H new ATOM 0 HD23 LEU X 10 -4.285 -1.886 5.214 1.00 0.00 H new ATOM 182 N ALA X 11 -2.047 -1.427 1.473 1.00 0.00 N ATOM 183 CA ALA X 11 -0.622 -1.126 1.418 1.00 0.00 C ATOM 184 C ALA X 11 -0.072 -1.486 0.041 1.00 0.00 C ATOM 185 O ALA X 11 1.007 -2.062 -0.088 1.00 0.00 O ATOM 186 CB ALA X 11 0.126 -1.876 2.511 1.00 0.00 C ATOM 0 H ALA X 11 -2.266 -2.375 1.779 1.00 0.00 H new ATOM 0 HA ALA X 11 -0.478 -0.059 1.585 1.00 0.00 H new ATOM 0 HB1 ALA X 11 1.188 -1.638 2.454 1.00 0.00 H new ATOM 0 HB2 ALA X 11 -0.260 -1.579 3.486 1.00 0.00 H new ATOM 0 HB3 ALA X 11 -0.014 -2.949 2.377 1.00 0.00 H new ATOM 192 N LEU X 12 -0.830 -1.129 -0.987 1.00 0.00 N ATOM 193 CA LEU X 12 -0.521 -1.523 -2.353 1.00 0.00 C ATOM 194 C LEU X 12 0.718 -0.801 -2.874 1.00 0.00 C ATOM 195 O LEU X 12 1.689 -1.436 -3.287 1.00 0.00 O ATOM 196 CB LEU X 12 -1.721 -1.234 -3.261 1.00 0.00 C ATOM 197 CG LEU X 12 -1.550 -1.650 -4.725 1.00 0.00 C ATOM 198 CD1 LEU X 12 -1.330 -3.151 -4.828 1.00 0.00 C ATOM 199 CD2 LEU X 12 -2.763 -1.231 -5.542 1.00 0.00 C ATOM 0 H LEU X 12 -1.672 -0.561 -0.897 1.00 0.00 H new ATOM 0 HA LEU X 12 -0.311 -2.592 -2.359 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -2.594 -1.745 -2.855 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -1.932 -0.165 -3.227 1.00 0.00 H new ATOM 0 HG LEU X 12 -0.672 -1.145 -5.128 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -1.210 -3.430 -5.875 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -0.432 -3.426 -4.274 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -2.189 -3.674 -4.409 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -2.625 -1.534 -6.580 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -3.656 -1.710 -5.140 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -2.879 -0.148 -5.493 1.00 0.00 H new ATOM 211 N LEU X 13 0.689 0.523 -2.825 1.00 0.00 N ATOM 212 CA LEU X 13 1.761 1.334 -3.393 1.00 0.00 C ATOM 213 C LEU X 13 2.873 1.562 -2.369 1.00 0.00 C ATOM 214 O LEU X 13 3.916 2.141 -2.682 1.00 0.00 O ATOM 215 CB LEU X 13 1.196 2.672 -3.879 1.00 0.00 C ATOM 216 CG LEU X 13 2.156 3.538 -4.699 1.00 0.00 C ATOM 217 CD1 LEU X 13 2.567 2.823 -5.978 1.00 0.00 C ATOM 218 CD2 LEU X 13 1.513 4.876 -5.022 1.00 0.00 C ATOM 0 H LEU X 13 -0.065 1.061 -2.398 1.00 0.00 H new ATOM 0 HA LEU X 13 2.191 0.800 -4.241 1.00 0.00 H new ATOM 0 HB2 LEU X 13 0.309 2.474 -4.481 1.00 0.00 H new ATOM 0 HB3 LEU X 13 0.870 3.245 -3.011 1.00 0.00 H new ATOM 0 HG LEU X 13 3.052 3.716 -4.105 1.00 0.00 H new ATOM 0 HD11 LEU X 13 3.249 3.456 -6.546 1.00 0.00 H new ATOM 0 HD12 LEU X 13 3.065 1.886 -5.727 1.00 0.00 H new ATOM 0 HD13 LEU X 13 1.682 2.614 -6.578 1.00 0.00 H new ATOM 0 HD21 LEU X 13 2.207 5.482 -5.605 1.00 0.00 H new ATOM 0 HD22 LEU X 13 0.602 4.712 -5.597 1.00 0.00 H new ATOM 0 HD23 LEU X 13 1.269 5.395 -4.095 1.00 0.00 H new ATOM 230 N TRP X 14 2.655 1.072 -1.153 1.00 0.00 N ATOM 231 CA TRP X 14 3.604 1.253 -0.058 1.00 0.00 C ATOM 232 C TRP X 14 4.902 0.483 -0.321 1.00 0.00 C ATOM 233 O TRP X 14 5.921 0.722 0.331 1.00 0.00 O ATOM 234 CB TRP X 14 2.962 0.803 1.261 1.00 0.00 C ATOM 235 CG TRP X 14 3.794 1.093 2.474 1.00 0.00 C ATOM 236 CD1 TRP X 14 4.107 2.322 2.979 1.00 0.00 C ATOM 237 CD2 TRP X 14 4.405 0.133 3.344 1.00 0.00 C ATOM 238 NE1 TRP X 14 4.884 2.185 4.105 1.00 0.00 N ATOM 239 CE2 TRP X 14 5.081 0.851 4.348 1.00 0.00 C ATOM 240 CE3 TRP X 14 4.454 -1.266 3.369 1.00 0.00 C ATOM 241 CZ2 TRP X 14 5.793 0.221 5.366 1.00 0.00 C ATOM 242 CZ3 TRP X 14 5.158 -1.890 4.382 1.00 0.00 C ATOM 243 CH2 TRP X 14 5.820 -1.148 5.367 1.00 0.00 C ATOM 0 H TRP X 14 1.822 0.542 -0.899 1.00 0.00 H new ATOM 0 HA TRP X 14 3.858 2.311 0.013 1.00 0.00 H new ATOM 0 HB2 TRP X 14 1.996 1.296 1.370 1.00 0.00 H new ATOM 0 HB3 TRP X 14 2.770 -0.269 1.213 1.00 0.00 H new ATOM 0 HD1 TRP X 14 3.791 3.264 2.556 1.00 0.00 H new ATOM 0 HE1 TRP X 14 5.253 2.951 4.668 1.00 0.00 H new ATOM 0 HE3 TRP X 14 3.951 -1.847 2.610 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 6.305 0.791 6.127 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 5.198 -2.969 4.414 1.00 0.00 H new ATOM 0 HH2 TRP X 14 6.363 -1.666 6.144 1.00 0.00 H new ATOM 254 N LYS X 15 4.861 -0.426 -1.293 1.00 0.00 N ATOM 255 CA LYS X 15 6.035 -1.207 -1.669 1.00 0.00 C ATOM 256 C LYS X 15 7.202 -0.292 -2.018 1.00 0.00 C ATOM 257 O LYS X 15 8.336 -0.544 -1.621 1.00 0.00 O ATOM 258 CB LYS X 15 5.736 -2.102 -2.873 1.00 0.00 C ATOM 259 CG LYS X 15 4.575 -3.058 -2.675 1.00 0.00 C ATOM 260 CD LYS X 15 4.478 -4.036 -3.835 1.00 0.00 C ATOM 261 CE LYS X 15 3.250 -4.925 -3.732 1.00 0.00 C ATOM 262 NZ LYS X 15 1.994 -4.165 -3.964 1.00 0.00 N ATOM 0 H LYS X 15 4.024 -0.639 -1.835 1.00 0.00 H new ATOM 0 HA LYS X 15 6.299 -1.828 -0.813 1.00 0.00 H new ATOM 0 HB2 LYS X 15 5.526 -1.470 -3.736 1.00 0.00 H new ATOM 0 HB3 LYS X 15 6.629 -2.680 -3.111 1.00 0.00 H new ATOM 0 HG2 LYS X 15 4.704 -3.606 -1.741 1.00 0.00 H new ATOM 0 HG3 LYS X 15 3.645 -2.496 -2.589 1.00 0.00 H new ATOM 0 HD2 LYS X 15 4.447 -3.483 -4.774 1.00 0.00 H new ATOM 0 HD3 LYS X 15 5.373 -4.657 -3.861 1.00 0.00 H new ATOM 0 HE2 LYS X 15 3.325 -5.733 -4.460 1.00 0.00 H new ATOM 0 HE3 LYS X 15 3.218 -5.387 -2.745 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 1.263 -4.491 -3.300 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 2.169 -3.151 -3.815 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 1.669 -4.321 -4.940 1.00 0.00 H new ATOM 276 N ALA X 16 6.909 0.773 -2.761 1.00 0.00 N ATOM 277 CA ALA X 16 7.928 1.720 -3.197 1.00 0.00 C ATOM 278 C ALA X 16 8.628 2.366 -2.007 1.00 0.00 C ATOM 279 O ALA X 16 9.843 2.576 -2.020 1.00 0.00 O ATOM 280 CB ALA X 16 7.303 2.784 -4.090 1.00 0.00 C ATOM 0 H ALA X 16 5.966 1.001 -3.075 1.00 0.00 H new ATOM 0 HA ALA X 16 8.679 1.174 -3.767 1.00 0.00 H new ATOM 0 HB1 ALA X 16 8.072 3.487 -4.411 1.00 0.00 H new ATOM 0 HB2 ALA X 16 6.858 2.309 -4.964 1.00 0.00 H new ATOM 0 HB3 ALA X 16 6.532 3.318 -3.535 1.00 0.00 H new ATOM 286 N LEU X 17 7.859 2.651 -0.966 1.00 0.00 N ATOM 287 CA LEU X 17 8.386 3.307 0.221 1.00 0.00 C ATOM 288 C LEU X 17 9.254 2.341 1.018 1.00 0.00 C ATOM 289 O LEU X 17 10.414 2.634 1.307 1.00 0.00 O ATOM 290 CB LEU X 17 7.251 3.846 1.109 1.00 0.00 C ATOM 291 CG LEU X 17 6.445 5.018 0.538 1.00 0.00 C ATOM 292 CD1 LEU X 17 5.523 4.565 -0.583 1.00 0.00 C ATOM 293 CD2 LEU X 17 5.646 5.690 1.644 1.00 0.00 C ATOM 0 H LEU X 17 6.863 2.437 -0.920 1.00 0.00 H new ATOM 0 HA LEU X 17 8.995 4.150 -0.105 1.00 0.00 H new ATOM 0 HB2 LEU X 17 6.563 3.027 1.320 1.00 0.00 H new ATOM 0 HB3 LEU X 17 7.679 4.157 2.062 1.00 0.00 H new ATOM 0 HG LEU X 17 7.147 5.738 0.118 1.00 0.00 H new ATOM 0 HD11 LEU X 17 4.967 5.421 -0.965 1.00 0.00 H new ATOM 0 HD12 LEU X 17 6.115 4.129 -1.387 1.00 0.00 H new ATOM 0 HD13 LEU X 17 4.825 3.820 -0.201 1.00 0.00 H new ATOM 0 HD21 LEU X 17 5.077 6.521 1.228 1.00 0.00 H new ATOM 0 HD22 LEU X 17 4.961 4.968 2.088 1.00 0.00 H new ATOM 0 HD23 LEU X 17 6.327 6.063 2.409 1.00 0.00 H new ATOM 305 N ALA X 18 8.697 1.175 1.335 1.00 0.00 N ATOM 306 CA ALA X 18 9.383 0.193 2.168 1.00 0.00 C ATOM 307 C ALA X 18 10.608 -0.390 1.468 1.00 0.00 C ATOM 308 O ALA X 18 11.576 -0.791 2.118 1.00 0.00 O ATOM 309 CB ALA X 18 8.428 -0.919 2.560 1.00 0.00 C ATOM 0 H ALA X 18 7.769 0.887 1.026 1.00 0.00 H new ATOM 0 HA ALA X 18 9.729 0.707 3.065 1.00 0.00 H new ATOM 0 HB1 ALA X 18 8.951 -1.646 3.181 1.00 0.00 H new ATOM 0 HB2 ALA X 18 7.591 -0.500 3.118 1.00 0.00 H new ATOM 0 HB3 ALA X 18 8.055 -1.411 1.662 1.00 0.00 H new ATOM 315 N LEU X 19 10.561 -0.440 0.146 1.00 0.00 N ATOM 316 CA LEU X 19 11.655 -1.000 -0.635 1.00 0.00 C ATOM 317 C LEU X 19 12.907 -0.137 -0.539 1.00 0.00 C ATOM 318 O LEU X 19 14.007 -0.652 -0.365 1.00 0.00 O ATOM 319 CB LEU X 19 11.248 -1.143 -2.102 1.00 0.00 C ATOM 320 CG LEU X 19 12.350 -1.645 -3.036 1.00 0.00 C ATOM 321 CD1 LEU X 19 12.772 -3.056 -2.660 1.00 0.00 C ATOM 322 CD2 LEU X 19 11.885 -1.591 -4.479 1.00 0.00 C ATOM 0 H LEU X 19 9.777 -0.099 -0.410 1.00 0.00 H new ATOM 0 HA LEU X 19 11.880 -1.983 -0.222 1.00 0.00 H new ATOM 0 HB2 LEU X 19 10.402 -1.828 -2.163 1.00 0.00 H new ATOM 0 HB3 LEU X 19 10.901 -0.175 -2.463 1.00 0.00 H new ATOM 0 HG LEU X 19 13.216 -0.992 -2.928 1.00 0.00 H new ATOM 0 HD11 LEU X 19 13.557 -3.394 -3.337 1.00 0.00 H new ATOM 0 HD12 LEU X 19 13.148 -3.063 -1.637 1.00 0.00 H new ATOM 0 HD13 LEU X 19 11.915 -3.725 -2.736 1.00 0.00 H new ATOM 0 HD21 LEU X 19 12.680 -1.951 -5.131 1.00 0.00 H new ATOM 0 HD22 LEU X 19 11.003 -2.220 -4.601 1.00 0.00 H new ATOM 0 HD23 LEU X 19 11.637 -0.563 -4.743 1.00 0.00 H new ATOM 334 N LYS X 20 12.738 1.175 -0.629 1.00 0.00 N ATOM 335 CA LYS X 20 13.880 2.080 -0.730 1.00 0.00 C ATOM 336 C LYS X 20 14.622 2.234 0.596 1.00 0.00 C ATOM 337 O LYS X 20 15.701 2.822 0.637 1.00 0.00 O ATOM 338 CB LYS X 20 13.438 3.441 -1.265 1.00 0.00 C ATOM 339 CG LYS X 20 12.914 3.374 -2.692 1.00 0.00 C ATOM 340 CD LYS X 20 12.705 4.755 -3.288 1.00 0.00 C ATOM 341 CE LYS X 20 14.009 5.533 -3.361 1.00 0.00 C ATOM 342 NZ LYS X 20 13.845 6.839 -4.048 1.00 0.00 N ATOM 0 H LYS X 20 11.828 1.636 -0.634 1.00 0.00 H new ATOM 0 HA LYS X 20 14.582 1.634 -1.434 1.00 0.00 H new ATOM 0 HB2 LYS X 20 12.661 3.846 -0.617 1.00 0.00 H new ATOM 0 HB3 LYS X 20 14.280 4.133 -1.224 1.00 0.00 H new ATOM 0 HG2 LYS X 20 13.617 2.815 -3.310 1.00 0.00 H new ATOM 0 HG3 LYS X 20 11.971 2.827 -2.707 1.00 0.00 H new ATOM 0 HD2 LYS X 20 12.280 4.661 -4.287 1.00 0.00 H new ATOM 0 HD3 LYS X 20 11.984 5.307 -2.686 1.00 0.00 H new ATOM 0 HE2 LYS X 20 14.388 5.700 -2.353 1.00 0.00 H new ATOM 0 HE3 LYS X 20 14.756 4.939 -3.887 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 14.759 7.335 -4.074 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 13.509 6.681 -5.019 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 13.152 7.418 -3.532 1.00 0.00 H new ATOM 356 N LEU X 21 14.052 1.702 1.671 1.00 0.00 N ATOM 357 CA LEU X 21 14.753 1.655 2.951 1.00 0.00 C ATOM 358 C LEU X 21 15.636 0.413 3.021 1.00 0.00 C ATOM 359 O LEU X 21 16.602 0.366 3.782 1.00 0.00 O ATOM 360 CB LEU X 21 13.778 1.676 4.133 1.00 0.00 C ATOM 361 CG LEU X 21 13.296 3.069 4.564 1.00 0.00 C ATOM 362 CD1 LEU X 21 12.391 3.685 3.510 1.00 0.00 C ATOM 363 CD2 LEU X 21 12.585 2.992 5.905 1.00 0.00 C ATOM 0 H LEU X 21 13.115 1.300 1.684 1.00 0.00 H new ATOM 0 HA LEU X 21 15.377 2.546 3.020 1.00 0.00 H new ATOM 0 HB2 LEU X 21 12.908 1.073 3.875 1.00 0.00 H new ATOM 0 HB3 LEU X 21 14.257 1.196 4.986 1.00 0.00 H new ATOM 0 HG LEU X 21 14.169 3.713 4.671 1.00 0.00 H new ATOM 0 HD11 LEU X 21 12.065 4.671 3.842 1.00 0.00 H new ATOM 0 HD12 LEU X 21 12.938 3.780 2.572 1.00 0.00 H new ATOM 0 HD13 LEU X 21 11.521 3.046 3.360 1.00 0.00 H new ATOM 0 HD21 LEU X 21 12.249 3.987 6.197 1.00 0.00 H new ATOM 0 HD22 LEU X 21 11.724 2.328 5.823 1.00 0.00 H new ATOM 0 HD23 LEU X 21 13.271 2.605 6.659 1.00 0.00 H new ATOM 375 N LYS X 22 15.294 -0.588 2.220 1.00 0.00 N ATOM 376 CA LYS X 22 16.093 -1.802 2.131 1.00 0.00 C ATOM 377 C LYS X 22 17.094 -1.672 0.990 1.00 0.00 C ATOM 378 O LYS X 22 18.197 -2.224 1.042 1.00 0.00 O ATOM 379 CB LYS X 22 15.197 -3.018 1.878 1.00 0.00 C ATOM 380 CG LYS X 22 14.090 -3.213 2.904 1.00 0.00 C ATOM 381 CD LYS X 22 13.218 -4.406 2.540 1.00 0.00 C ATOM 382 CE LYS X 22 12.049 -4.582 3.495 1.00 0.00 C ATOM 383 NZ LYS X 22 11.120 -3.421 3.464 1.00 0.00 N ATOM 0 H LYS X 22 14.468 -0.582 1.622 1.00 0.00 H new ATOM 0 HA LYS X 22 16.620 -1.940 3.075 1.00 0.00 H new ATOM 0 HB2 LYS X 22 14.746 -2.922 0.890 1.00 0.00 H new ATOM 0 HB3 LYS X 22 15.819 -3.913 1.859 1.00 0.00 H new ATOM 0 HG2 LYS X 22 14.526 -3.364 3.892 1.00 0.00 H new ATOM 0 HG3 LYS X 22 13.478 -2.313 2.960 1.00 0.00 H new ATOM 0 HD2 LYS X 22 12.839 -4.280 1.526 1.00 0.00 H new ATOM 0 HD3 LYS X 22 13.826 -5.311 2.543 1.00 0.00 H new ATOM 0 HE2 LYS X 22 11.503 -5.489 3.236 1.00 0.00 H new ATOM 0 HE3 LYS X 22 12.427 -4.716 4.509 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 11.133 -2.941 4.387 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 11.421 -2.755 2.724 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 10.156 -3.753 3.260 1.00 0.00 H new ATOM 397 N LYS X 23 16.665 -0.953 -0.052 1.00 0.00 N ATOM 398 CA LYS X 23 17.468 -0.671 -1.245 1.00 0.00 C ATOM 399 C LYS X 23 17.613 -1.905 -2.137 1.00 0.00 C ATOM 400 O LYS X 23 17.987 -1.791 -3.303 1.00 0.00 O ATOM 401 CB LYS X 23 18.844 -0.106 -0.874 1.00 0.00 C ATOM 402 CG LYS X 23 18.784 1.248 -0.182 1.00 0.00 C ATOM 403 CD LYS X 23 20.172 1.819 0.060 1.00 0.00 C ATOM 404 CE LYS X 23 20.964 0.977 1.046 1.00 0.00 C ATOM 405 NZ LYS X 23 22.377 1.420 1.140 1.00 0.00 N ATOM 0 H LYS X 23 15.732 -0.543 -0.090 1.00 0.00 H new ATOM 0 HA LYS X 23 16.933 0.089 -1.815 1.00 0.00 H new ATOM 0 HB2 LYS X 23 19.354 -0.815 -0.222 1.00 0.00 H new ATOM 0 HB3 LYS X 23 19.445 -0.015 -1.779 1.00 0.00 H new ATOM 0 HG2 LYS X 23 18.206 1.943 -0.792 1.00 0.00 H new ATOM 0 HG3 LYS X 23 18.261 1.148 0.769 1.00 0.00 H new ATOM 0 HD2 LYS X 23 20.712 1.876 -0.885 1.00 0.00 H new ATOM 0 HD3 LYS X 23 20.085 2.837 0.439 1.00 0.00 H new ATOM 0 HE2 LYS X 23 20.499 1.036 2.030 1.00 0.00 H new ATOM 0 HE3 LYS X 23 20.931 -0.069 0.740 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 22.884 0.821 1.823 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 22.829 1.340 0.207 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 22.410 2.410 1.457 1.00 0.00 H new ATOM 419 N ALA X 24 17.300 -3.072 -1.596 1.00 0.00 N ATOM 420 CA ALA X 24 17.407 -4.314 -2.336 1.00 0.00 C ATOM 421 C ALA X 24 16.386 -5.316 -1.825 1.00 0.00 C ATOM 422 O ALA X 24 16.559 -5.806 -0.690 1.00 0.00 O ATOM 423 CB ALA X 24 18.813 -4.881 -2.218 1.00 0.00 C ATOM 424 OXT ALA X 24 15.417 -5.616 -2.556 1.00 0.00 O ATOM 0 H ALA X 24 16.967 -3.182 -0.638 1.00 0.00 H new ATOM 0 HA ALA X 24 17.204 -4.114 -3.388 1.00 0.00 H new ATOM 0 HB1 ALA X 24 18.878 -5.813 -2.779 1.00 0.00 H new ATOM 0 HB2 ALA X 24 19.529 -4.165 -2.621 1.00 0.00 H new ATOM 0 HB3 ALA X 24 19.042 -5.072 -1.169 1.00 0.00 H new TER 430 ALA X 24