USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 hydrogens (2 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 : A 1 LYS N :NH3+ -128:sc= -0.137 (180deg=-0.877) USER MOD Single : A 1 LYS NZ :NH3+ -98:sc= -0.0977 (180deg=-0.927) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -104:sc= -0.891 (180deg=-4.69!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.351 X(o=-0.35,f=-0.096) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -110:sc= -0.57! (180deg=-3.11!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 20.090 -0.027 0.916 1.00 0.00 N ATOM 2 CA LYS A 1 18.744 -0.636 1.126 1.00 0.00 C ATOM 3 C LYS A 1 17.711 0.456 1.415 1.00 0.00 C ATOM 4 O LYS A 1 17.750 1.105 2.441 1.00 0.00 O ATOM 5 CB LYS A 1 18.912 -1.557 2.334 1.00 0.00 C ATOM 6 CG LYS A 1 19.712 -2.793 1.916 1.00 0.00 C ATOM 7 CD LYS A 1 20.255 -3.501 3.159 1.00 0.00 C ATOM 8 CE LYS A 1 21.751 -3.769 2.979 1.00 0.00 C ATOM 9 NZ LYS A 1 22.383 -2.420 2.946 1.00 0.00 N ATOM 0 H1 LYS A 1 20.491 -0.372 0.021 1.00 0.00 H new ATOM 0 H2 LYS A 1 20.001 1.008 0.879 1.00 0.00 H new ATOM 0 H3 LYS A 1 20.718 -0.292 1.702 1.00 0.00 H new ATOM 0 HA LYS A 1 18.391 -1.179 0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 1 19.426 -1.031 3.139 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.936 -1.853 2.719 1.00 0.00 H new ATOM 0 HG2 LYS A 1 19.078 -3.473 1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 1 20.535 -2.502 1.263 1.00 0.00 H new ATOM 0 HD2 LYS A 1 20.088 -2.886 4.043 1.00 0.00 H new ATOM 0 HD3 LYS A 1 19.723 -4.439 3.318 1.00 0.00 H new ATOM 0 HE2 LYS A 1 22.146 -4.370 3.798 1.00 0.00 H new ATOM 0 HE3 LYS A 1 21.946 -4.319 2.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 22.542 -2.135 1.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 21.756 -1.731 3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 23.293 -2.451 3.448 1.00 0.00 H new ATOM 25 N LEU A 2 16.791 0.666 0.513 1.00 0.00 N ATOM 26 CA LEU A 2 15.758 1.719 0.732 1.00 0.00 C ATOM 27 C LEU A 2 14.805 1.777 -0.466 1.00 0.00 C ATOM 28 O LEU A 2 14.996 2.547 -1.386 1.00 0.00 O ATOM 29 CB LEU A 2 16.548 3.022 0.854 1.00 0.00 C ATOM 30 CG LEU A 2 15.940 3.887 1.958 1.00 0.00 C ATOM 31 CD1 LEU A 2 17.048 4.681 2.650 1.00 0.00 C ATOM 32 CD2 LEU A 2 14.925 4.856 1.347 1.00 0.00 C ATOM 0 H LEU A 2 16.710 0.154 -0.366 1.00 0.00 H new ATOM 0 HA LEU A 2 15.147 1.528 1.614 1.00 0.00 H new ATOM 0 HB2 LEU A 2 17.592 2.806 1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 2 16.532 3.560 -0.094 1.00 0.00 H new ATOM 0 HG LEU A 2 15.440 3.248 2.686 1.00 0.00 H new ATOM 0 HD11 LEU A 2 16.616 5.298 3.438 1.00 0.00 H new ATOM 0 HD12 LEU A 2 17.772 3.992 3.085 1.00 0.00 H new ATOM 0 HD13 LEU A 2 17.547 5.320 1.921 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.491 5.473 2.134 1.00 0.00 H new ATOM 0 HD22 LEU A 2 15.425 5.495 0.619 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.135 4.291 0.852 1.00 0.00 H new ATOM 44 N LYS A 3 13.781 0.967 -0.462 1.00 0.00 N ATOM 45 CA LYS A 3 12.820 0.975 -1.604 1.00 0.00 C ATOM 46 C LYS A 3 11.378 0.944 -1.090 1.00 0.00 C ATOM 47 O LYS A 3 10.606 0.071 -1.432 1.00 0.00 O ATOM 48 CB LYS A 3 13.134 -0.299 -2.391 1.00 0.00 C ATOM 49 CG LYS A 3 12.703 -1.518 -1.574 1.00 0.00 C ATOM 50 CD LYS A 3 13.520 -2.738 -2.000 1.00 0.00 C ATOM 51 CE LYS A 3 12.837 -4.008 -1.490 1.00 0.00 C ATOM 52 NZ LYS A 3 12.119 -4.560 -2.671 1.00 0.00 N ATOM 0 H LYS A 3 13.568 0.301 0.281 1.00 0.00 H new ATOM 0 HA LYS A 3 12.917 1.871 -2.217 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.613 -0.286 -3.348 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.201 -0.352 -2.609 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.847 -1.325 -0.511 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.640 -1.710 -1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.608 -2.770 -3.086 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.532 -2.670 -1.600 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.566 -4.720 -1.103 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.146 -3.785 -0.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.625 -5.434 -2.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.427 -3.863 -3.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.803 -4.769 -3.426 1.00 0.00 H new ATOM 66 N LEU A 4 11.006 1.891 -0.273 1.00 0.00 N ATOM 67 CA LEU A 4 9.612 1.910 0.256 1.00 0.00 C ATOM 68 C LEU A 4 8.894 3.186 -0.188 1.00 0.00 C ATOM 69 O LEU A 4 7.955 3.632 0.440 1.00 0.00 O ATOM 70 CB LEU A 4 9.764 1.872 1.777 1.00 0.00 C ATOM 71 CG LEU A 4 10.373 3.186 2.270 1.00 0.00 C ATOM 72 CD1 LEU A 4 9.571 3.701 3.465 1.00 0.00 C ATOM 73 CD2 LEU A 4 11.824 2.946 2.696 1.00 0.00 C ATOM 0 H LEU A 4 11.605 2.651 0.051 1.00 0.00 H new ATOM 0 HA LEU A 4 9.018 1.073 -0.112 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.792 1.713 2.245 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.399 1.035 2.067 1.00 0.00 H new ATOM 0 HG LEU A 4 10.346 3.924 1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.004 4.637 3.817 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.537 3.870 3.164 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.599 2.964 4.267 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.259 3.881 3.048 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.850 2.209 3.499 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.397 2.576 1.845 1.00 0.00 H new ATOM 85 N PHE A 5 9.324 3.772 -1.271 1.00 0.00 N ATOM 86 CA PHE A 5 8.658 5.012 -1.756 1.00 0.00 C ATOM 87 C PHE A 5 7.223 4.700 -2.167 1.00 0.00 C ATOM 88 O PHE A 5 6.354 5.550 -2.155 1.00 0.00 O ATOM 89 CB PHE A 5 9.472 5.448 -2.971 1.00 0.00 C ATOM 90 CG PHE A 5 10.379 6.593 -2.592 1.00 0.00 C ATOM 91 CD1 PHE A 5 9.907 7.618 -1.765 1.00 0.00 C ATOM 92 CD2 PHE A 5 11.693 6.628 -3.071 1.00 0.00 C ATOM 93 CE1 PHE A 5 10.751 8.680 -1.416 1.00 0.00 C ATOM 94 CE2 PHE A 5 12.537 7.689 -2.724 1.00 0.00 C ATOM 95 CZ PHE A 5 12.066 8.715 -1.896 1.00 0.00 C ATOM 0 H PHE A 5 10.106 3.446 -1.840 1.00 0.00 H new ATOM 0 HA PHE A 5 8.617 5.788 -0.992 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.063 4.611 -3.344 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.805 5.752 -3.778 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.892 7.590 -1.396 1.00 0.00 H new ATOM 0 HD2 PHE A 5 12.056 5.836 -3.709 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.388 9.471 -0.777 1.00 0.00 H new ATOM 0 HE2 PHE A 5 13.551 7.716 -3.095 1.00 0.00 H new ATOM 0 HZ PHE A 5 12.717 9.534 -1.627 1.00 0.00 H new ATOM 105 N LYS A 6 6.981 3.481 -2.535 1.00 0.00 N ATOM 106 CA LYS A 6 5.610 3.077 -2.961 1.00 0.00 C ATOM 107 C LYS A 6 4.756 2.707 -1.748 1.00 0.00 C ATOM 108 O LYS A 6 3.568 2.475 -1.860 1.00 0.00 O ATOM 109 CB LYS A 6 5.817 1.860 -3.864 1.00 0.00 C ATOM 110 CG LYS A 6 4.476 1.159 -4.088 1.00 0.00 C ATOM 111 CD LYS A 6 4.460 0.507 -5.474 1.00 0.00 C ATOM 112 CE LYS A 6 4.119 1.564 -6.530 1.00 0.00 C ATOM 113 NZ LYS A 6 3.190 0.890 -7.486 1.00 0.00 N ATOM 0 H LYS A 6 7.677 2.736 -2.561 1.00 0.00 H new ATOM 0 HA LYS A 6 5.088 3.884 -3.475 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.242 2.170 -4.819 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.528 1.171 -3.407 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.316 0.404 -3.318 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.661 1.877 -4.004 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.431 0.062 -5.690 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.727 -0.299 -5.500 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.649 2.436 -6.075 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.017 1.915 -7.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.917 1.558 -8.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.665 0.069 -7.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.339 0.573 -6.978 1.00 0.00 H new ATOM 127 N LYS A 7 5.347 2.652 -0.589 1.00 0.00 N ATOM 128 CA LYS A 7 4.562 2.300 0.630 1.00 0.00 C ATOM 129 C LYS A 7 3.775 3.521 1.119 1.00 0.00 C ATOM 130 O LYS A 7 3.100 3.475 2.129 1.00 0.00 O ATOM 131 CB LYS A 7 5.604 1.880 1.667 1.00 0.00 C ATOM 132 CG LYS A 7 5.496 0.374 1.920 1.00 0.00 C ATOM 133 CD LYS A 7 6.844 -0.293 1.637 1.00 0.00 C ATOM 134 CE LYS A 7 7.554 -0.597 2.960 1.00 0.00 C ATOM 135 NZ LYS A 7 8.954 -0.950 2.585 1.00 0.00 N ATOM 0 H LYS A 7 6.338 2.835 -0.431 1.00 0.00 H new ATOM 0 HA LYS A 7 3.837 1.508 0.442 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.605 2.129 1.314 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.448 2.428 2.597 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.197 0.189 2.952 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.724 -0.058 1.282 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.694 -1.214 1.073 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.463 0.361 1.022 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.531 0.266 3.626 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.069 -1.419 3.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.082 -1.980 2.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.141 -0.640 1.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.617 -0.477 3.232 1.00 0.00 H new ATOM 149 N ILE A 8 3.858 4.613 0.408 1.00 0.00 N ATOM 150 CA ILE A 8 3.121 5.841 0.825 1.00 0.00 C ATOM 151 C ILE A 8 1.712 5.846 0.226 1.00 0.00 C ATOM 152 O ILE A 8 0.924 6.739 0.470 1.00 0.00 O ATOM 153 CB ILE A 8 3.945 6.992 0.256 1.00 0.00 C ATOM 154 CG1 ILE A 8 5.411 6.812 0.655 1.00 0.00 C ATOM 155 CG2 ILE A 8 3.426 8.321 0.808 1.00 0.00 C ATOM 156 CD1 ILE A 8 6.227 8.007 0.157 1.00 0.00 C ATOM 0 H ILE A 8 4.406 4.708 -0.447 1.00 0.00 H new ATOM 0 HA ILE A 8 3.003 5.909 1.906 1.00 0.00 H new ATOM 0 HB ILE A 8 3.859 6.996 -0.831 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.496 6.726 1.738 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.804 5.888 0.230 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.017 9.140 0.399 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.382 8.450 0.524 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.509 8.321 1.895 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.271 7.878 0.441 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.152 8.072 -0.928 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.840 8.923 0.603 1.00 0.00 H new ATOM 168 N GLY A 9 1.393 4.856 -0.555 1.00 0.00 N ATOM 169 CA GLY A 9 0.042 4.794 -1.174 1.00 0.00 C ATOM 170 C GLY A 9 -0.765 3.688 -0.510 1.00 0.00 C ATOM 171 O GLY A 9 -1.180 2.732 -1.135 1.00 0.00 O ATOM 0 H GLY A 9 2.013 4.082 -0.793 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.467 5.751 -1.059 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.128 4.605 -2.244 1.00 0.00 H new ATOM 175 N ILE A 10 -0.986 3.824 0.756 1.00 0.00 N ATOM 176 CA ILE A 10 -1.770 2.801 1.507 1.00 0.00 C ATOM 177 C ILE A 10 -3.268 3.102 1.391 1.00 0.00 C ATOM 178 O ILE A 10 -4.064 2.671 2.202 1.00 0.00 O ATOM 179 CB ILE A 10 -1.299 2.934 2.959 1.00 0.00 C ATOM 180 CG1 ILE A 10 0.231 2.908 3.006 1.00 0.00 C ATOM 181 CG2 ILE A 10 -1.843 1.771 3.791 1.00 0.00 C ATOM 182 CD1 ILE A 10 0.730 3.976 3.979 1.00 0.00 C ATOM 0 H ILE A 10 -0.656 4.609 1.318 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.619 1.792 1.123 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.666 3.876 3.366 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.579 1.924 3.320 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.639 3.088 2.011 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.504 1.872 4.822 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.933 1.783 3.764 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.480 0.829 3.380 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.819 3.957 4.012 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.394 4.958 3.645 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.333 3.776 4.974 1.00 0.00 H new ATOM 194 N GLY A 11 -3.660 3.838 0.387 1.00 0.00 N ATOM 195 CA GLY A 11 -5.105 4.161 0.224 1.00 0.00 C ATOM 196 C GLY A 11 -5.808 3.008 -0.488 1.00 0.00 C ATOM 197 O GLY A 11 -7.017 2.887 -0.460 1.00 0.00 O ATOM 0 H GLY A 11 -3.043 4.229 -0.326 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.562 4.333 1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.220 5.081 -0.349 1.00 0.00 H new ATOM 201 N LYS A 12 -5.056 2.158 -1.123 1.00 0.00 N ATOM 202 CA LYS A 12 -5.669 1.001 -1.836 1.00 0.00 C ATOM 203 C LYS A 12 -5.878 -0.157 -0.865 1.00 0.00 C ATOM 204 O LYS A 12 -6.643 -1.066 -1.119 1.00 0.00 O ATOM 205 CB LYS A 12 -4.666 0.625 -2.928 1.00 0.00 C ATOM 206 CG LYS A 12 -4.779 1.615 -4.091 1.00 0.00 C ATOM 207 CD LYS A 12 -5.410 0.915 -5.296 1.00 0.00 C ATOM 208 CE LYS A 12 -4.306 0.356 -6.196 1.00 0.00 C ATOM 209 NZ LYS A 12 -4.837 0.490 -7.581 1.00 0.00 N ATOM 0 H LYS A 12 -4.039 2.212 -1.181 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.645 1.241 -2.257 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.653 0.636 -2.525 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.859 -0.389 -3.280 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.385 2.472 -3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.793 1.998 -4.354 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.064 0.110 -4.961 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.029 1.617 -5.855 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.377 0.912 -6.074 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.089 -0.685 -5.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.136 0.127 -8.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.718 -0.055 -7.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.028 1.492 -7.784 1.00 0.00 H new ATOM 223 N PHE A 13 -5.210 -0.124 0.252 1.00 0.00 N ATOM 224 CA PHE A 13 -5.380 -1.221 1.248 1.00 0.00 C ATOM 225 C PHE A 13 -6.750 -1.104 1.901 1.00 0.00 C ATOM 226 O PHE A 13 -7.396 -2.087 2.203 1.00 0.00 O ATOM 227 CB PHE A 13 -4.265 -1.016 2.277 1.00 0.00 C ATOM 228 CG PHE A 13 -3.509 -2.309 2.476 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.025 -3.301 3.319 1.00 0.00 C ATOM 230 CD2 PHE A 13 -2.287 -2.514 1.823 1.00 0.00 C ATOM 231 CE1 PHE A 13 -3.320 -4.497 3.508 1.00 0.00 C ATOM 232 CE2 PHE A 13 -1.583 -3.710 2.011 1.00 0.00 C ATOM 233 CZ PHE A 13 -2.099 -4.701 2.854 1.00 0.00 C ATOM 0 H PHE A 13 -4.556 0.611 0.520 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.320 -2.211 0.795 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.585 -0.234 1.939 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.688 -0.682 3.224 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.967 -3.144 3.824 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.887 -1.749 1.174 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -3.719 -5.262 4.158 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -0.642 -3.868 1.505 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.555 -5.623 3.000 1.00 0.00 H new ATOM 243 N LEU A 14 -7.205 0.093 2.095 1.00 0.00 N ATOM 244 CA LEU A 14 -8.551 0.285 2.701 1.00 0.00 C ATOM 245 C LEU A 14 -9.608 -0.125 1.679 1.00 0.00 C ATOM 246 O LEU A 14 -10.759 -0.349 2.002 1.00 0.00 O ATOM 247 CB LEU A 14 -8.648 1.777 3.022 1.00 0.00 C ATOM 248 CG LEU A 14 -8.918 1.962 4.516 1.00 0.00 C ATOM 249 CD1 LEU A 14 -7.596 2.190 5.252 1.00 0.00 C ATOM 250 CD2 LEU A 14 -9.830 3.174 4.721 1.00 0.00 C ATOM 0 H LEU A 14 -6.706 0.952 1.862 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.705 -0.314 3.599 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.722 2.280 2.744 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.447 2.234 2.438 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.402 1.069 4.910 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.790 2.322 6.316 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.945 1.328 5.106 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.110 3.083 4.859 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.024 3.308 5.785 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.344 4.066 4.326 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.773 3.013 4.198 1.00 0.00 H new ATOM 262 N HIS A 15 -9.206 -0.239 0.446 1.00 0.00 N ATOM 263 CA HIS A 15 -10.146 -0.649 -0.623 1.00 0.00 C ATOM 264 C HIS A 15 -10.448 -2.132 -0.481 1.00 0.00 C ATOM 265 O HIS A 15 -11.564 -2.580 -0.661 1.00 0.00 O ATOM 266 CB HIS A 15 -9.382 -0.364 -1.910 1.00 0.00 C ATOM 267 CG HIS A 15 -10.343 -0.002 -3.004 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.117 -0.346 -4.324 1.00 0.00 N ATOM 269 CD2 HIS A 15 -11.535 0.672 -2.987 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.154 0.117 -5.046 1.00 0.00 C ATOM 271 NE2 HIS A 15 -12.049 0.747 -4.279 1.00 0.00 N ATOM 0 H HIS A 15 -8.252 -0.062 0.132 1.00 0.00 H new ATOM 0 HA HIS A 15 -11.102 -0.127 -0.593 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -8.675 0.450 -1.751 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.800 -1.239 -2.200 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -12.005 1.083 -2.106 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.251 -0.006 -6.115 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -12.920 1.187 -4.576 1.00 0.00 H new ATOM 279 N SER A 16 -9.455 -2.889 -0.141 1.00 0.00 N ATOM 280 CA SER A 16 -9.667 -4.355 0.040 1.00 0.00 C ATOM 281 C SER A 16 -10.785 -4.580 1.052 1.00 0.00 C ATOM 282 O SER A 16 -11.410 -5.622 1.094 1.00 0.00 O ATOM 283 CB SER A 16 -8.339 -4.893 0.566 1.00 0.00 C ATOM 284 OG SER A 16 -8.586 -6.023 1.392 1.00 0.00 O ATOM 0 H SER A 16 -8.502 -2.563 0.021 1.00 0.00 H new ATOM 0 HA SER A 16 -9.957 -4.857 -0.883 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.691 -5.170 -0.265 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.819 -4.120 1.132 1.00 0.00 H new ATOM 0 HG SER A 16 -7.736 -6.373 1.731 1.00 0.00 H new ATOM 290 N ALA A 17 -11.051 -3.591 1.853 1.00 0.00 N ATOM 291 CA ALA A 17 -12.143 -3.710 2.858 1.00 0.00 C ATOM 292 C ALA A 17 -13.453 -3.247 2.229 1.00 0.00 C ATOM 293 O ALA A 17 -14.530 -3.522 2.721 1.00 0.00 O ATOM 294 CB ALA A 17 -11.737 -2.789 4.009 1.00 0.00 C ATOM 0 H ALA A 17 -10.557 -2.699 1.856 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.288 -4.733 3.205 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -12.497 -2.825 4.789 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.781 -3.117 4.418 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -11.643 -1.767 3.641 1.00 0.00 H new ATOM 300 N LYS A 18 -13.359 -2.557 1.130 1.00 0.00 N ATOM 301 CA LYS A 18 -14.585 -2.080 0.431 1.00 0.00 C ATOM 302 C LYS A 18 -15.130 -3.197 -0.463 1.00 0.00 C ATOM 303 O LYS A 18 -16.176 -3.073 -1.067 1.00 0.00 O ATOM 304 CB LYS A 18 -14.121 -0.895 -0.416 1.00 0.00 C ATOM 305 CG LYS A 18 -14.671 0.404 0.175 1.00 0.00 C ATOM 306 CD LYS A 18 -15.879 0.866 -0.645 1.00 0.00 C ATOM 307 CE LYS A 18 -17.168 0.376 0.021 1.00 0.00 C ATOM 308 NZ LYS A 18 -17.419 -0.970 -0.564 1.00 0.00 N ATOM 0 H LYS A 18 -12.480 -2.300 0.681 1.00 0.00 H new ATOM 0 HA LYS A 18 -15.380 -1.797 1.121 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.032 -0.860 -0.446 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -14.464 -1.013 -1.444 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.961 0.249 1.214 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.899 1.174 0.171 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -15.887 1.953 -0.720 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -15.812 0.477 -1.661 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -17.056 0.321 1.104 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.998 1.054 -0.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -18.250 -0.928 -1.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -16.588 -1.270 -1.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -17.595 -1.653 0.200 1.00 0.00 H new ATOM 322 N LYS A 19 -14.418 -4.287 -0.547 1.00 0.00 N ATOM 323 CA LYS A 19 -14.876 -5.422 -1.394 1.00 0.00 C ATOM 324 C LYS A 19 -15.079 -6.671 -0.531 1.00 0.00 C ATOM 325 O LYS A 19 -15.518 -7.702 -1.002 1.00 0.00 O ATOM 326 CB LYS A 19 -13.750 -5.634 -2.407 1.00 0.00 C ATOM 327 CG LYS A 19 -13.942 -6.976 -3.112 1.00 0.00 C ATOM 328 CD LYS A 19 -15.282 -6.973 -3.850 1.00 0.00 C ATOM 329 CE LYS A 19 -15.101 -7.587 -5.239 1.00 0.00 C ATOM 330 NZ LYS A 19 -15.494 -9.015 -5.081 1.00 0.00 N ATOM 0 H LYS A 19 -13.534 -4.440 -0.062 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.828 -5.222 -1.885 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.747 -4.825 -3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.784 -5.612 -1.902 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.127 -7.150 -3.815 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.916 -7.788 -2.386 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.022 -7.539 -3.284 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.659 -5.954 -3.938 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.726 -7.085 -5.977 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.070 -7.496 -5.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.397 -9.505 -5.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.878 -9.469 -4.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -16.482 -9.070 -4.762 1.00 0.00 H new ATOM 344 N PHE A 20 -14.775 -6.579 0.735 1.00 0.00 N ATOM 345 CA PHE A 20 -14.960 -7.748 1.640 1.00 0.00 C ATOM 346 C PHE A 20 -15.577 -7.276 2.956 1.00 0.00 C ATOM 347 O PHE A 20 -16.370 -7.970 3.561 1.00 0.00 O ATOM 348 CB PHE A 20 -13.555 -8.306 1.879 1.00 0.00 C ATOM 349 CG PHE A 20 -13.473 -9.733 1.382 1.00 0.00 C ATOM 350 CD1 PHE A 20 -14.588 -10.578 1.467 1.00 0.00 C ATOM 351 CD2 PHE A 20 -12.276 -10.210 0.833 1.00 0.00 C ATOM 352 CE1 PHE A 20 -14.504 -11.897 1.004 1.00 0.00 C ATOM 353 CE2 PHE A 20 -12.194 -11.529 0.369 1.00 0.00 C ATOM 354 CZ PHE A 20 -13.307 -12.372 0.455 1.00 0.00 C ATOM 0 H PHE A 20 -14.405 -5.741 1.183 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.621 -8.503 1.215 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.818 -7.690 1.364 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.316 -8.268 2.942 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.512 -10.212 1.890 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -11.416 -9.560 0.767 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -15.363 -12.548 1.071 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -11.271 -11.895 -0.055 1.00 0.00 H new ATOM 0 HZ PHE A 20 -13.243 -13.389 0.098 1.00 0.00 H new HETATM 364 N NH2 A 21 -15.248 -6.102 3.421 1.00 0.00 N TER 367 NH2 A 21