USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 139:sc= -0.421 (180deg=-2.22!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.219 X(o=-0.22,f=-0.71) USER MOD Single : A 16 SER OG : rot -47:sc= 0.542 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 11.787 -6.710 16.986 1.00 0.00 N ATOM 2 CA LYS A 1 11.639 -5.478 16.159 1.00 0.00 C ATOM 3 C LYS A 1 10.491 -5.647 15.161 1.00 0.00 C ATOM 4 O LYS A 1 10.664 -5.493 13.968 1.00 0.00 O ATOM 5 CB LYS A 1 12.972 -5.329 15.426 1.00 0.00 C ATOM 6 CG LYS A 1 13.319 -3.844 15.293 1.00 0.00 C ATOM 7 CD LYS A 1 14.490 -3.679 14.323 1.00 0.00 C ATOM 8 CE LYS A 1 14.101 -2.700 13.212 1.00 0.00 C ATOM 9 NZ LYS A 1 14.368 -1.343 13.771 1.00 0.00 N ATOM 0 H1 LYS A 1 12.569 -6.584 17.660 1.00 0.00 H new ATOM 0 H2 LYS A 1 10.905 -6.886 17.508 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.990 -7.521 16.367 1.00 0.00 H new ATOM 0 HA LYS A 1 11.408 -4.600 16.763 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.759 -5.850 15.971 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.910 -5.789 14.440 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.453 -3.288 14.933 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.579 -3.432 16.268 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.367 -3.311 14.855 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.759 -4.644 13.894 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.687 -2.876 12.310 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.052 -2.813 12.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.124 -0.622 13.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.791 -1.200 14.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 15.375 -1.261 14.016 1.00 0.00 H new ATOM 25 N LEU A 2 9.318 -5.962 15.642 1.00 0.00 N ATOM 26 CA LEU A 2 8.157 -6.141 14.723 1.00 0.00 C ATOM 27 C LEU A 2 7.784 -4.806 14.074 1.00 0.00 C ATOM 28 O LEU A 2 7.056 -4.013 14.637 1.00 0.00 O ATOM 29 CB LEU A 2 7.020 -6.636 15.614 1.00 0.00 C ATOM 30 CG LEU A 2 7.484 -7.858 16.406 1.00 0.00 C ATOM 31 CD1 LEU A 2 6.868 -7.820 17.805 1.00 0.00 C ATOM 32 CD2 LEU A 2 7.033 -9.132 15.686 1.00 0.00 C ATOM 0 H LEU A 2 9.114 -6.103 16.631 1.00 0.00 H new ATOM 0 HA LEU A 2 8.376 -6.838 13.914 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.708 -5.845 16.296 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.153 -6.892 15.005 1.00 0.00 H new ATOM 0 HG LEU A 2 8.571 -7.850 16.486 1.00 0.00 H new ATOM 0 HD11 LEU A 2 7.198 -8.691 18.372 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.185 -6.912 18.318 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.781 -7.830 17.724 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.363 -10.005 16.250 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.946 -9.140 15.608 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.469 -9.159 14.687 1.00 0.00 H new ATOM 44 N LYS A 3 8.277 -4.552 12.895 1.00 0.00 N ATOM 45 CA LYS A 3 7.951 -3.267 12.210 1.00 0.00 C ATOM 46 C LYS A 3 8.262 -3.371 10.715 1.00 0.00 C ATOM 47 O LYS A 3 8.498 -2.380 10.052 1.00 0.00 O ATOM 48 CB LYS A 3 8.854 -2.226 12.871 1.00 0.00 C ATOM 49 CG LYS A 3 8.019 -1.320 13.776 1.00 0.00 C ATOM 50 CD LYS A 3 8.947 -0.382 14.552 1.00 0.00 C ATOM 51 CE LYS A 3 8.203 0.914 14.880 1.00 0.00 C ATOM 52 NZ LYS A 3 9.120 2.004 14.448 1.00 0.00 N ATOM 0 H LYS A 3 8.892 -5.177 12.374 1.00 0.00 H new ATOM 0 HA LYS A 3 6.896 -3.009 12.299 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.631 -2.722 13.453 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.357 -1.631 12.109 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.315 -0.741 13.179 1.00 0.00 H new ATOM 0 HG3 LYS A 3 7.430 -1.922 14.468 1.00 0.00 H new ATOM 0 HD2 LYS A 3 9.283 -0.863 15.470 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.837 -0.164 13.962 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.251 0.967 14.352 1.00 0.00 H new ATOM 0 HE3 LYS A 3 7.981 0.983 15.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.679 2.926 14.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.016 1.932 14.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.307 1.916 13.429 1.00 0.00 H new ATOM 66 N LEU A 4 8.268 -4.560 10.176 1.00 0.00 N ATOM 67 CA LEU A 4 8.565 -4.711 8.723 1.00 0.00 C ATOM 68 C LEU A 4 7.312 -5.172 7.970 1.00 0.00 C ATOM 69 O LEU A 4 7.339 -5.385 6.775 1.00 0.00 O ATOM 70 CB LEU A 4 9.664 -5.773 8.647 1.00 0.00 C ATOM 71 CG LEU A 4 10.078 -5.975 7.188 1.00 0.00 C ATOM 72 CD1 LEU A 4 11.592 -6.173 7.105 1.00 0.00 C ATOM 73 CD2 LEU A 4 9.373 -7.212 6.629 1.00 0.00 C ATOM 0 H LEU A 4 8.081 -5.429 10.676 1.00 0.00 H new ATOM 0 HA LEU A 4 8.879 -3.772 8.267 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.524 -5.464 9.241 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.306 -6.713 9.068 1.00 0.00 H new ATOM 0 HG LEU A 4 9.796 -5.097 6.607 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.884 -6.317 6.065 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.096 -5.294 7.505 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.877 -7.050 7.686 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.666 -7.359 5.589 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.657 -8.088 7.213 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.293 -7.072 6.686 1.00 0.00 H new ATOM 85 N PHE A 5 6.212 -5.321 8.659 1.00 0.00 N ATOM 86 CA PHE A 5 4.962 -5.763 7.976 1.00 0.00 C ATOM 87 C PHE A 5 4.306 -4.580 7.270 1.00 0.00 C ATOM 88 O PHE A 5 3.566 -4.735 6.318 1.00 0.00 O ATOM 89 CB PHE A 5 4.059 -6.289 9.091 1.00 0.00 C ATOM 90 CG PHE A 5 3.965 -7.792 8.991 1.00 0.00 C ATOM 91 CD1 PHE A 5 5.133 -8.559 8.887 1.00 0.00 C ATOM 92 CD2 PHE A 5 2.715 -8.419 9.000 1.00 0.00 C ATOM 93 CE1 PHE A 5 5.048 -9.954 8.793 1.00 0.00 C ATOM 94 CE2 PHE A 5 2.630 -9.813 8.906 1.00 0.00 C ATOM 95 CZ PHE A 5 3.797 -10.580 8.802 1.00 0.00 C ATOM 0 H PHE A 5 6.125 -5.156 9.662 1.00 0.00 H new ATOM 0 HA PHE A 5 5.153 -6.523 7.219 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.459 -6.002 10.064 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.067 -5.845 9.011 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.098 -8.075 8.879 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.815 -7.827 9.080 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.948 -10.546 8.714 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.665 -10.297 8.914 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.731 -11.655 8.729 1.00 0.00 H new ATOM 105 N LYS A 6 4.580 -3.400 7.732 1.00 0.00 N ATOM 106 CA LYS A 6 3.985 -2.188 7.101 1.00 0.00 C ATOM 107 C LYS A 6 4.184 -2.233 5.584 1.00 0.00 C ATOM 108 O LYS A 6 3.463 -1.605 4.834 1.00 0.00 O ATOM 109 CB LYS A 6 4.753 -1.009 7.701 1.00 0.00 C ATOM 110 CG LYS A 6 4.243 -0.725 9.115 1.00 0.00 C ATOM 111 CD LYS A 6 4.650 0.692 9.528 1.00 0.00 C ATOM 112 CE LYS A 6 4.728 0.780 11.054 1.00 0.00 C ATOM 113 NZ LYS A 6 3.730 1.818 11.429 1.00 0.00 N ATOM 0 H LYS A 6 5.194 -3.216 8.525 1.00 0.00 H new ATOM 0 HA LYS A 6 2.913 -2.113 7.283 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.819 -1.233 7.727 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.628 -0.125 7.075 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.158 -0.828 9.150 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.655 -1.452 9.815 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.615 0.946 9.089 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.927 1.414 9.149 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.494 -0.178 11.517 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.729 1.058 11.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.724 1.936 12.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.982 2.721 10.978 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.785 1.523 11.109 1.00 0.00 H new ATOM 127 N LYS A 7 5.160 -2.973 5.129 1.00 0.00 N ATOM 128 CA LYS A 7 5.413 -3.062 3.662 1.00 0.00 C ATOM 129 C LYS A 7 4.198 -3.653 2.953 1.00 0.00 C ATOM 130 O LYS A 7 4.073 -3.593 1.746 1.00 0.00 O ATOM 131 CB LYS A 7 6.619 -3.992 3.525 1.00 0.00 C ATOM 132 CG LYS A 7 7.826 -3.195 3.027 1.00 0.00 C ATOM 133 CD LYS A 7 8.495 -3.951 1.878 1.00 0.00 C ATOM 134 CE LYS A 7 10.015 -3.833 2.010 1.00 0.00 C ATOM 135 NZ LYS A 7 10.334 -4.437 3.334 1.00 0.00 N ATOM 0 H LYS A 7 5.794 -3.520 5.711 1.00 0.00 H new ATOM 0 HA LYS A 7 5.598 -2.086 3.214 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.846 -4.454 4.486 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.391 -4.800 2.829 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.510 -2.207 2.692 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.536 -3.044 3.840 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.198 -4.999 1.896 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.169 -3.543 0.921 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.524 -4.360 1.203 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.336 -2.792 1.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.196 -5.014 3.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.487 -3.682 4.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.543 -5.038 3.641 1.00 0.00 H new ATOM 149 N ILE A 8 3.302 -4.222 3.701 1.00 0.00 N ATOM 150 CA ILE A 8 2.084 -4.823 3.090 1.00 0.00 C ATOM 151 C ILE A 8 0.880 -3.912 3.334 1.00 0.00 C ATOM 152 O ILE A 8 -0.194 -4.131 2.809 1.00 0.00 O ATOM 153 CB ILE A 8 1.888 -6.164 3.802 1.00 0.00 C ATOM 154 CG1 ILE A 8 3.242 -6.846 4.027 1.00 0.00 C ATOM 155 CG2 ILE A 8 1.008 -7.069 2.941 1.00 0.00 C ATOM 156 CD1 ILE A 8 3.060 -8.042 4.964 1.00 0.00 C ATOM 0 H ILE A 8 3.358 -4.299 4.717 1.00 0.00 H new ATOM 0 HA ILE A 8 2.185 -4.951 2.012 1.00 0.00 H new ATOM 0 HB ILE A 8 1.412 -5.988 4.766 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.658 -7.176 3.075 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.951 -6.138 4.456 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.866 -8.025 3.445 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.039 -6.594 2.786 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.490 -7.235 1.977 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.022 -8.528 5.125 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.663 -7.699 5.919 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.365 -8.752 4.516 1.00 0.00 H new ATOM 168 N GLY A 9 1.051 -2.893 4.130 1.00 0.00 N ATOM 169 CA GLY A 9 -0.081 -1.968 4.414 1.00 0.00 C ATOM 170 C GLY A 9 -0.042 -0.789 3.442 1.00 0.00 C ATOM 171 O GLY A 9 -0.198 0.352 3.831 1.00 0.00 O ATOM 0 H GLY A 9 1.928 -2.661 4.597 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.029 -2.498 4.319 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.019 -1.607 5.441 1.00 0.00 H new ATOM 175 N ILE A 10 0.156 -1.051 2.180 1.00 0.00 N ATOM 176 CA ILE A 10 0.193 0.059 1.186 1.00 0.00 C ATOM 177 C ILE A 10 -0.695 -0.288 -0.013 1.00 0.00 C ATOM 178 O ILE A 10 -0.761 0.441 -0.984 1.00 0.00 O ATOM 179 CB ILE A 10 1.661 0.175 0.762 1.00 0.00 C ATOM 180 CG1 ILE A 10 2.502 0.643 1.955 1.00 0.00 C ATOM 181 CG2 ILE A 10 1.782 1.192 -0.376 1.00 0.00 C ATOM 182 CD1 ILE A 10 3.777 -0.200 2.051 1.00 0.00 C ATOM 0 H ILE A 10 0.294 -1.985 1.794 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.178 0.998 1.597 1.00 0.00 H new ATOM 0 HB ILE A 10 2.020 -0.797 0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.759 1.696 1.840 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.926 0.554 2.876 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.826 1.276 -0.679 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.183 0.861 -1.225 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.424 2.163 -0.035 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.372 0.136 2.900 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.511 -1.248 2.186 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.357 -0.088 1.135 1.00 0.00 H new ATOM 194 N GLY A 11 -1.385 -1.395 0.053 1.00 0.00 N ATOM 195 CA GLY A 11 -2.275 -1.794 -1.074 1.00 0.00 C ATOM 196 C GLY A 11 -3.578 -2.360 -0.507 1.00 0.00 C ATOM 197 O GLY A 11 -4.651 -2.108 -1.019 1.00 0.00 O ATOM 0 H GLY A 11 -1.370 -2.042 0.842 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.484 -0.934 -1.710 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.781 -2.539 -1.697 1.00 0.00 H new ATOM 201 N LYS A 12 -3.489 -3.123 0.547 1.00 0.00 N ATOM 202 CA LYS A 12 -4.720 -3.708 1.153 1.00 0.00 C ATOM 203 C LYS A 12 -5.599 -2.599 1.742 1.00 0.00 C ATOM 204 O LYS A 12 -6.812 -2.638 1.655 1.00 0.00 O ATOM 205 CB LYS A 12 -4.210 -4.633 2.261 1.00 0.00 C ATOM 206 CG LYS A 12 -4.532 -6.086 1.908 1.00 0.00 C ATOM 207 CD LYS A 12 -6.021 -6.349 2.134 1.00 0.00 C ATOM 208 CE LYS A 12 -6.195 -7.398 3.235 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.732 -6.644 4.404 1.00 0.00 N ATOM 0 H LYS A 12 -2.617 -3.367 1.016 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.329 -4.240 0.422 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.134 -4.509 2.385 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.674 -4.368 3.211 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.271 -6.285 0.869 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.936 -6.761 2.522 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.525 -5.425 2.415 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.484 -6.696 1.210 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.881 -8.186 2.925 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.247 -7.878 3.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.878 -7.296 5.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.055 -5.905 4.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.638 -6.204 4.147 1.00 0.00 H new ATOM 223 N PHE A 13 -4.995 -1.608 2.343 1.00 0.00 N ATOM 224 CA PHE A 13 -5.794 -0.498 2.939 1.00 0.00 C ATOM 225 C PHE A 13 -6.458 0.331 1.835 1.00 0.00 C ATOM 226 O PHE A 13 -7.539 0.858 2.011 1.00 0.00 O ATOM 227 CB PHE A 13 -4.781 0.344 3.715 1.00 0.00 C ATOM 228 CG PHE A 13 -5.092 0.268 5.192 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.577 -0.781 5.963 1.00 0.00 C ATOM 230 CD2 PHE A 13 -5.894 1.249 5.790 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.866 -0.851 7.332 1.00 0.00 C ATOM 232 CE2 PHE A 13 -6.182 1.178 7.158 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.668 0.129 7.930 1.00 0.00 C ATOM 0 H PHE A 13 -3.984 -1.519 2.447 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.596 -0.863 3.581 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.770 -0.017 3.526 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.818 1.380 3.377 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.957 -1.536 5.503 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.290 2.059 5.196 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.470 -1.661 7.926 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.801 1.933 7.619 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.890 0.076 8.986 1.00 0.00 H new ATOM 243 N LEU A 14 -5.826 0.451 0.699 1.00 0.00 N ATOM 244 CA LEU A 14 -6.437 1.247 -0.406 1.00 0.00 C ATOM 245 C LEU A 14 -7.745 0.589 -0.860 1.00 0.00 C ATOM 246 O LEU A 14 -8.687 1.255 -1.239 1.00 0.00 O ATOM 247 CB LEU A 14 -5.400 1.237 -1.534 1.00 0.00 C ATOM 248 CG LEU A 14 -4.139 1.992 -1.094 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.313 2.367 -2.326 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.530 3.269 -0.345 1.00 0.00 C ATOM 0 H LEU A 14 -4.919 0.036 0.488 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.681 2.264 -0.100 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.146 0.210 -1.797 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.818 1.700 -2.428 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.552 1.351 -0.436 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.417 2.903 -2.014 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.026 1.462 -2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.907 3.003 -2.982 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.629 3.800 -0.036 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.121 3.909 -1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.118 3.009 0.535 1.00 0.00 H new ATOM 262 N HIS A 15 -7.810 -0.714 -0.809 1.00 0.00 N ATOM 263 CA HIS A 15 -9.058 -1.421 -1.223 1.00 0.00 C ATOM 264 C HIS A 15 -10.189 -1.069 -0.266 1.00 0.00 C ATOM 265 O HIS A 15 -11.206 -0.513 -0.642 1.00 0.00 O ATOM 266 CB HIS A 15 -8.719 -2.907 -1.114 1.00 0.00 C ATOM 267 CG HIS A 15 -9.753 -3.716 -1.849 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.597 -3.156 -2.794 1.00 0.00 N ATOM 269 CD2 HIS A 15 -10.093 -5.045 -1.784 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.397 -4.135 -3.255 1.00 0.00 C ATOM 271 NE2 HIS A 15 -11.131 -5.307 -2.671 1.00 0.00 N ATOM 0 H HIS A 15 -7.052 -1.321 -0.498 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.382 -1.146 -2.227 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.730 -3.096 -1.532 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.685 -3.207 -0.067 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.625 -5.776 -1.141 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.161 -3.991 -4.005 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.591 -6.202 -2.840 1.00 0.00 H new ATOM 279 N SER A 16 -10.000 -1.389 0.973 1.00 0.00 N ATOM 280 CA SER A 16 -11.038 -1.081 1.997 1.00 0.00 C ATOM 281 C SER A 16 -11.377 0.405 1.960 1.00 0.00 C ATOM 282 O SER A 16 -12.398 0.837 2.453 1.00 0.00 O ATOM 283 CB SER A 16 -10.400 -1.454 3.332 1.00 0.00 C ATOM 284 OG SER A 16 -9.536 -0.402 3.744 1.00 0.00 O ATOM 0 H SER A 16 -9.166 -1.855 1.330 1.00 0.00 H new ATOM 0 HA SER A 16 -11.967 -1.626 1.827 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.171 -1.623 4.083 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.840 -2.384 3.235 1.00 0.00 H new ATOM 0 HG SER A 16 -8.967 -0.133 2.993 1.00 0.00 H new ATOM 290 N ALA A 17 -10.529 1.189 1.373 1.00 0.00 N ATOM 291 CA ALA A 17 -10.800 2.648 1.293 1.00 0.00 C ATOM 292 C ALA A 17 -11.545 2.963 -0.007 1.00 0.00 C ATOM 293 O ALA A 17 -12.090 4.035 -0.179 1.00 0.00 O ATOM 294 CB ALA A 17 -9.422 3.309 1.306 1.00 0.00 C ATOM 0 H ALA A 17 -9.656 0.885 0.943 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.423 3.006 2.113 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.537 4.391 1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.901 3.047 2.227 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.843 2.961 0.451 1.00 0.00 H new ATOM 300 N LYS A 18 -11.573 2.034 -0.926 1.00 0.00 N ATOM 301 CA LYS A 18 -12.283 2.281 -2.213 1.00 0.00 C ATOM 302 C LYS A 18 -13.766 1.949 -2.073 1.00 0.00 C ATOM 303 O LYS A 18 -14.593 2.404 -2.841 1.00 0.00 O ATOM 304 CB LYS A 18 -11.610 1.356 -3.230 1.00 0.00 C ATOM 305 CG LYS A 18 -10.366 2.042 -3.794 1.00 0.00 C ATOM 306 CD LYS A 18 -10.785 3.086 -4.831 1.00 0.00 C ATOM 307 CE LYS A 18 -10.348 2.627 -6.225 1.00 0.00 C ATOM 308 NZ LYS A 18 -9.156 3.458 -6.547 1.00 0.00 N ATOM 0 H LYS A 18 -11.135 1.117 -0.840 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.224 3.325 -2.520 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.336 0.414 -2.756 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.304 1.117 -4.036 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.804 2.518 -2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.706 1.304 -4.251 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.866 3.226 -4.805 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.333 4.049 -4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.103 1.565 -6.232 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.142 2.776 -6.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.798 3.201 -7.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.422 4.464 -6.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.414 3.291 -5.838 1.00 0.00 H new ATOM 322 N LYS A 19 -14.109 1.164 -1.097 1.00 0.00 N ATOM 323 CA LYS A 19 -15.545 0.804 -0.904 1.00 0.00 C ATOM 324 C LYS A 19 -15.844 0.538 0.576 1.00 0.00 C ATOM 325 O LYS A 19 -16.819 -0.103 0.914 1.00 0.00 O ATOM 326 CB LYS A 19 -15.755 -0.460 -1.737 1.00 0.00 C ATOM 327 CG LYS A 19 -17.165 -0.446 -2.335 1.00 0.00 C ATOM 328 CD LYS A 19 -17.252 -1.463 -3.475 1.00 0.00 C ATOM 329 CE LYS A 19 -17.879 -2.759 -2.957 1.00 0.00 C ATOM 330 NZ LYS A 19 -19.270 -2.748 -3.490 1.00 0.00 N ATOM 0 H LYS A 19 -13.463 0.754 -0.423 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.212 1.609 -1.212 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -15.011 -0.513 -2.532 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.620 -1.345 -1.115 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.899 -0.684 -1.565 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.404 0.551 -2.705 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.850 -1.059 -4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.258 -1.662 -3.875 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.328 -3.632 -3.307 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.873 -2.794 -1.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.768 -3.606 -3.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.771 -1.909 -3.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -19.243 -2.721 -4.529 1.00 0.00 H new ATOM 344 N PHE A 20 -15.018 1.029 1.461 1.00 0.00 N ATOM 345 CA PHE A 20 -15.266 0.806 2.917 1.00 0.00 C ATOM 346 C PHE A 20 -14.801 2.016 3.736 1.00 0.00 C ATOM 347 O PHE A 20 -15.279 2.249 4.828 1.00 0.00 O ATOM 348 CB PHE A 20 -14.450 -0.434 3.282 1.00 0.00 C ATOM 349 CG PHE A 20 -15.376 -1.498 3.819 1.00 0.00 C ATOM 350 CD1 PHE A 20 -16.272 -2.142 2.959 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.339 -1.836 5.177 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.137 -3.122 3.459 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.203 -2.817 5.677 1.00 0.00 C ATOM 354 CZ PHE A 20 -17.102 -3.462 4.817 1.00 0.00 C ATOM 0 H PHE A 20 -14.184 1.574 1.241 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.326 0.671 3.130 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.919 -0.806 2.405 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.696 -0.181 4.028 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.296 -1.883 1.911 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.644 -1.340 5.838 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.832 -3.617 2.797 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.177 -3.077 6.725 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.767 -4.221 5.201 1.00 0.00 H new HETATM 364 N NH2 A 21 -13.880 2.807 3.251 1.00 0.00 N TER 367 NH2 A 21