USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 173 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 : A 1 ARG N :NH3+ -114:sc= -0.0202 (180deg=-0.897) USER MOD Single : A 2 GLN : amide:sc= -0.0136 X(o=-0.014,f=-0.4) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -2.82 K(o=-2.8,f=-4.6!) USER MOD Single : A 9 ASN : amide:sc= -0.701 K(o=-0.7,f=-7.3!) USER MOD Single : A 12 MET CE :methyl -125:sc= -4.91! (180deg=-12.1!) USER MOD Single : A 13 LYS NZ :NH3+ 164:sc= -1.12 (180deg=-1.54) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -5.716 9.198 2.366 1.00 15.00 N ATOM 2 CA ARG A 1 -5.786 8.742 0.946 1.00 15.00 C ATOM 3 C ARG A 1 -5.988 7.224 0.889 1.00 15.00 C ATOM 4 O ARG A 1 -6.018 6.555 1.904 1.00 15.00 O ATOM 5 CB ARG A 1 -4.442 9.144 0.329 1.00 15.00 C ATOM 6 CG ARG A 1 -3.317 8.298 0.925 1.00 15.00 C ATOM 7 CD ARG A 1 -2.077 9.170 1.114 1.00 15.00 C ATOM 8 NE ARG A 1 -1.697 9.604 -0.258 1.00 15.00 N ATOM 9 CZ ARG A 1 -1.744 10.869 -0.579 1.00 15.00 C ATOM 10 NH1 ARG A 1 -1.023 11.736 0.079 1.00 15.00 N ATOM 11 NH2 ARG A 1 -2.511 11.266 -1.556 1.00 15.00 N ATOM 0 H1 ARG A 1 -6.538 9.798 2.579 1.00 15.00 H new ATOM 0 H2 ARG A 1 -5.718 8.371 2.997 1.00 15.00 H new ATOM 0 H3 ARG A 1 -4.843 9.743 2.513 1.00 15.00 H new ATOM 0 HA ARG A 1 -6.622 9.188 0.407 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -4.475 9.010 -0.752 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -4.250 10.201 0.514 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -3.630 7.878 1.881 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -3.089 7.459 0.267 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -2.291 10.026 1.754 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -1.270 8.611 1.589 1.00 15.00 H new ATOM 0 HE ARG A 1 -1.400 8.914 -0.947 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -0.423 11.425 0.843 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -1.059 12.724 -0.171 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -3.074 10.588 -2.070 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -2.548 12.254 -1.806 1.00 15.00 H new ATOM 27 N GLN A 2 -6.135 6.677 -0.288 1.00 15.00 N ATOM 28 CA GLN A 2 -6.344 5.215 -0.410 1.00 15.00 C ATOM 29 C GLN A 2 -5.641 4.656 -1.641 1.00 15.00 C ATOM 30 O GLN A 2 -5.147 3.553 -1.619 1.00 15.00 O ATOM 31 CB GLN A 2 -7.838 5.051 -0.552 1.00 15.00 C ATOM 32 CG GLN A 2 -8.504 5.166 0.819 1.00 15.00 C ATOM 33 CD GLN A 2 -9.955 4.691 0.724 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.227 3.631 0.195 1.00 15.00 O ATOM 35 NE2 GLN A 2 -10.906 5.435 1.219 1.00 15.00 N ATOM 0 H GLN A 2 -6.118 7.187 -1.171 1.00 15.00 H new ATOM 0 HA GLN A 2 -5.938 4.680 0.448 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.234 5.812 -1.224 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.066 4.083 -0.997 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -7.961 4.567 1.550 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -8.470 6.199 1.166 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -10.679 6.325 1.663 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -11.877 5.127 1.162 1.00 15.00 H new ATOM 44 N ILE A 3 -5.588 5.389 -2.719 1.00 15.00 N ATOM 45 CA ILE A 3 -4.904 4.862 -3.920 1.00 15.00 C ATOM 46 C ILE A 3 -3.557 4.267 -3.494 1.00 15.00 C ATOM 47 O ILE A 3 -3.125 3.248 -3.994 1.00 15.00 O ATOM 48 CB ILE A 3 -4.747 6.052 -4.873 1.00 15.00 C ATOM 49 CG1 ILE A 3 -3.741 7.054 -4.301 1.00 15.00 C ATOM 50 CG2 ILE A 3 -6.102 6.734 -5.102 1.00 15.00 C ATOM 51 CD1 ILE A 3 -4.285 7.761 -3.053 1.00 15.00 C ATOM 0 H ILE A 3 -5.987 6.323 -2.815 1.00 15.00 H new ATOM 0 HA ILE A 3 -5.458 4.067 -4.420 1.00 15.00 H new ATOM 0 HB ILE A 3 -4.375 5.687 -5.830 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -2.815 6.536 -4.050 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -3.496 7.796 -5.061 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.975 7.577 -5.781 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -6.800 6.019 -5.538 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.495 7.091 -4.150 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.540 8.463 -2.679 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -5.197 8.301 -3.309 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -4.506 7.022 -2.283 1.00 15.00 H new ATOM 63 N LYS A 4 -2.919 4.886 -2.533 1.00 15.00 N ATOM 64 CA LYS A 4 -1.637 4.353 -2.023 1.00 15.00 C ATOM 65 C LYS A 4 -1.896 3.045 -1.301 1.00 15.00 C ATOM 66 O LYS A 4 -1.112 2.130 -1.363 1.00 15.00 O ATOM 67 CB LYS A 4 -1.135 5.402 -1.034 1.00 15.00 C ATOM 68 CG LYS A 4 -0.234 6.381 -1.759 1.00 15.00 C ATOM 69 CD LYS A 4 -1.085 7.224 -2.684 1.00 15.00 C ATOM 70 CE LYS A 4 -0.315 8.478 -3.104 1.00 15.00 C ATOM 71 NZ LYS A 4 0.402 8.087 -4.351 1.00 15.00 N ATOM 0 H LYS A 4 -3.240 5.743 -2.082 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.915 4.165 -2.817 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -1.977 5.929 -0.585 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.590 4.921 -0.221 1.00 15.00 H new ATOM 0 HG2 LYS A 4 0.290 7.015 -1.043 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.527 5.846 -2.327 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.362 6.645 -3.565 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.011 7.506 -2.183 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -0.990 9.315 -3.282 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.384 8.791 -2.328 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.954 8.895 -4.702 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 1.042 7.292 -4.149 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.289 7.800 -5.073 1.00 15.00 H new ATOM 85 N ILE A 5 -3.005 2.947 -0.632 1.00 15.00 N ATOM 86 CA ILE A 5 -3.341 1.693 0.084 1.00 15.00 C ATOM 87 C ILE A 5 -3.194 0.541 -0.894 1.00 15.00 C ATOM 88 O ILE A 5 -2.830 -0.563 -0.544 1.00 15.00 O ATOM 89 CB ILE A 5 -4.789 1.888 0.501 1.00 15.00 C ATOM 90 CG1 ILE A 5 -4.855 2.829 1.708 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.411 0.539 0.881 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.655 3.793 1.744 1.00 15.00 C ATOM 0 H ILE A 5 -3.699 3.690 -0.550 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.707 1.476 0.943 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.342 2.320 -0.333 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.781 3.402 1.672 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -4.878 2.242 2.626 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.449 0.688 1.179 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.372 -0.134 0.024 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.855 0.103 1.711 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.737 4.444 2.614 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -2.730 3.220 1.806 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -3.647 4.398 0.837 1.00 15.00 H new ATOM 104 N PHE A 6 -3.445 0.830 -2.136 1.00 15.00 N ATOM 105 CA PHE A 6 -3.290 -0.214 -3.188 1.00 15.00 C ATOM 106 C PHE A 6 -1.796 -0.462 -3.385 1.00 15.00 C ATOM 107 O PHE A 6 -1.349 -1.579 -3.555 1.00 15.00 O ATOM 108 CB PHE A 6 -3.922 0.379 -4.451 1.00 15.00 C ATOM 109 CG PHE A 6 -5.049 -0.511 -4.918 1.00 15.00 C ATOM 110 CD1 PHE A 6 -4.795 -1.847 -5.249 1.00 15.00 C ATOM 111 CD2 PHE A 6 -6.348 0.000 -5.022 1.00 15.00 C ATOM 112 CE1 PHE A 6 -5.840 -2.672 -5.684 1.00 15.00 C ATOM 113 CE2 PHE A 6 -7.393 -0.824 -5.455 1.00 15.00 C ATOM 114 CZ PHE A 6 -7.138 -2.161 -5.787 1.00 15.00 C ATOM 0 H PHE A 6 -3.751 1.743 -2.471 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.763 -1.163 -2.934 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.298 1.381 -4.246 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -3.171 0.474 -5.235 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -3.793 -2.242 -5.169 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -6.544 1.031 -4.768 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -5.644 -3.703 -5.940 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -8.395 -0.430 -5.533 1.00 15.00 H new ATOM 0 HZ PHE A 6 -7.944 -2.797 -6.122 1.00 15.00 H new ATOM 124 N PHE A 7 -1.022 0.587 -3.324 1.00 15.00 N ATOM 125 CA PHE A 7 0.455 0.456 -3.463 1.00 15.00 C ATOM 126 C PHE A 7 1.052 0.172 -2.093 1.00 15.00 C ATOM 127 O PHE A 7 1.775 -0.781 -1.917 1.00 15.00 O ATOM 128 CB PHE A 7 0.928 1.813 -3.990 1.00 15.00 C ATOM 129 CG PHE A 7 1.539 1.647 -5.362 1.00 15.00 C ATOM 130 CD1 PHE A 7 2.527 0.678 -5.579 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.114 2.461 -6.418 1.00 15.00 C ATOM 132 CE1 PHE A 7 3.090 0.526 -6.852 1.00 15.00 C ATOM 133 CE2 PHE A 7 1.678 2.308 -7.691 1.00 15.00 C ATOM 134 CZ PHE A 7 2.665 1.341 -7.908 1.00 15.00 C ATOM 0 H PHE A 7 -1.355 1.541 -3.182 1.00 15.00 H new ATOM 0 HA PHE A 7 0.753 -0.353 -4.130 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.089 2.507 -4.038 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.659 2.244 -3.306 1.00 15.00 H new ATOM 0 HD1 PHE A 7 2.854 0.048 -4.765 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.351 3.207 -6.251 1.00 15.00 H new ATOM 0 HE1 PHE A 7 3.852 -0.220 -7.019 1.00 15.00 H new ATOM 0 HE2 PHE A 7 1.351 2.937 -8.505 1.00 15.00 H new ATOM 0 HZ PHE A 7 3.099 1.223 -8.890 1.00 15.00 H new ATOM 144 N GLN A 8 0.739 0.982 -1.113 1.00 15.00 N ATOM 145 CA GLN A 8 1.261 0.742 0.264 1.00 15.00 C ATOM 146 C GLN A 8 1.140 -0.746 0.582 1.00 15.00 C ATOM 147 O GLN A 8 1.992 -1.333 1.210 1.00 15.00 O ATOM 148 CB GLN A 8 0.354 1.568 1.173 1.00 15.00 C ATOM 149 CG GLN A 8 0.581 3.057 0.892 1.00 15.00 C ATOM 150 CD GLN A 8 -0.078 3.895 1.991 1.00 15.00 C ATOM 151 OE1 GLN A 8 -0.805 3.376 2.816 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.147 5.179 2.037 1.00 15.00 N ATOM 0 H GLN A 8 0.141 1.803 -1.210 1.00 15.00 H new ATOM 0 HA GLN A 8 2.308 1.021 0.386 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.690 1.308 0.999 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.568 1.346 2.219 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.649 3.270 0.849 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.164 3.321 -0.080 1.00 15.00 H new ATOM 0 HE21 GLN A 8 0.757 5.615 1.345 1.00 15.00 H new ATOM 0 HE22 GLN A 8 -0.287 5.747 2.765 1.00 15.00 H new ATOM 161 N ASN A 9 0.106 -1.370 0.084 1.00 15.00 N ATOM 162 CA ASN A 9 -0.065 -2.836 0.292 1.00 15.00 C ATOM 163 C ASN A 9 1.133 -3.571 -0.320 1.00 15.00 C ATOM 164 O ASN A 9 1.311 -4.761 -0.144 1.00 15.00 O ATOM 165 CB ASN A 9 -1.346 -3.193 -0.464 1.00 15.00 C ATOM 166 CG ASN A 9 -1.696 -4.660 -0.211 1.00 15.00 C ATOM 167 OD1 ASN A 9 -0.998 -5.549 -0.659 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.755 -4.954 0.493 1.00 15.00 N ATOM 0 H ASN A 9 -0.632 -0.924 -0.461 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.125 -3.112 1.345 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.164 -2.551 -0.137 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.211 -3.019 -1.532 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -2.997 -5.929 0.667 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.341 -4.208 0.869 1.00 15.00 H new ATOM 175 N ARG A 10 1.947 -2.853 -1.050 1.00 15.00 N ATOM 176 CA ARG A 10 3.135 -3.461 -1.703 1.00 15.00 C ATOM 177 C ARG A 10 4.389 -2.628 -1.399 1.00 15.00 C ATOM 178 O ARG A 10 5.469 -2.925 -1.872 1.00 15.00 O ATOM 179 CB ARG A 10 2.845 -3.433 -3.214 1.00 15.00 C ATOM 180 CG ARG A 10 1.364 -3.156 -3.471 1.00 15.00 C ATOM 181 CD ARG A 10 0.989 -3.614 -4.886 1.00 15.00 C ATOM 182 NE ARG A 10 0.518 -5.020 -4.754 1.00 15.00 N ATOM 183 CZ ARG A 10 1.122 -5.858 -3.950 1.00 15.00 C ATOM 184 NH1 ARG A 10 2.147 -6.545 -4.376 1.00 15.00 N ATOM 185 NH2 ARG A 10 0.698 -6.008 -2.725 1.00 15.00 N ATOM 0 H ARG A 10 1.833 -1.854 -1.221 1.00 15.00 H new ATOM 0 HA ARG A 10 3.314 -4.474 -1.343 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.453 -2.665 -3.693 1.00 15.00 H new ATOM 0 HB3 ARG A 10 3.126 -4.386 -3.662 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.753 -3.680 -2.735 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.158 -2.092 -3.357 1.00 15.00 H new ATOM 0 HD2 ARG A 10 0.209 -2.980 -5.307 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.847 -3.552 -5.556 1.00 15.00 H new ATOM 0 HE ARG A 10 -0.286 -5.335 -5.297 1.00 15.00 H new ATOM 0 HH11 ARG A 10 2.476 -6.428 -5.334 1.00 15.00 H new ATOM 0 HH12 ARG A 10 2.619 -7.198 -3.751 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -0.104 -5.472 -2.394 1.00 15.00 H new ATOM 0 HH22 ARG A 10 1.169 -6.661 -2.099 1.00 15.00 H new ATOM 199 N ARG A 11 4.251 -1.581 -0.624 1.00 15.00 N ATOM 200 CA ARG A 11 5.421 -0.722 -0.300 1.00 15.00 C ATOM 201 C ARG A 11 5.692 -0.815 1.181 1.00 15.00 C ATOM 202 O ARG A 11 6.792 -1.084 1.614 1.00 15.00 O ATOM 203 CB ARG A 11 4.995 0.709 -0.643 1.00 15.00 C ATOM 204 CG ARG A 11 3.993 0.700 -1.781 1.00 15.00 C ATOM 205 CD ARG A 11 4.444 1.667 -2.871 1.00 15.00 C ATOM 206 NE ARG A 11 4.517 2.985 -2.198 1.00 15.00 N ATOM 207 CZ ARG A 11 3.973 4.035 -2.749 1.00 15.00 C ATOM 208 NH1 ARG A 11 4.557 4.620 -3.758 1.00 15.00 N ATOM 209 NH2 ARG A 11 2.843 4.502 -2.291 1.00 15.00 N ATOM 0 H ARG A 11 3.371 -1.286 -0.201 1.00 15.00 H new ATOM 0 HA ARG A 11 6.316 -1.020 -0.846 1.00 15.00 H new ATOM 0 HB2 ARG A 11 4.556 1.185 0.234 1.00 15.00 H new ATOM 0 HB3 ARG A 11 5.868 1.299 -0.922 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.901 -0.306 -2.190 1.00 15.00 H new ATOM 0 HG3 ARG A 11 3.008 0.986 -1.413 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.412 1.378 -3.281 1.00 15.00 H new ATOM 0 HD3 ARG A 11 3.738 1.685 -3.701 1.00 15.00 H new ATOM 0 HE ARG A 11 4.994 3.072 -1.301 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.440 4.257 -4.117 1.00 15.00 H new ATOM 0 HH12 ARG A 11 4.131 5.441 -4.188 1.00 15.00 H new ATOM 0 HH21 ARG A 11 2.385 4.046 -1.502 1.00 15.00 H new ATOM 0 HH22 ARG A 11 2.418 5.323 -2.722 1.00 15.00 H new ATOM 223 N MET A 12 4.676 -0.607 1.958 1.00 15.00 N ATOM 224 CA MET A 12 4.861 -0.698 3.437 1.00 15.00 C ATOM 225 C MET A 12 4.726 -2.150 3.864 1.00 15.00 C ATOM 226 O MET A 12 5.448 -2.624 4.718 1.00 15.00 O ATOM 227 CB MET A 12 3.798 0.182 4.091 1.00 15.00 C ATOM 228 CG MET A 12 2.461 -0.026 3.422 1.00 15.00 C ATOM 229 SD MET A 12 1.126 0.481 4.540 1.00 15.00 S ATOM 230 CE MET A 12 1.533 -0.611 5.925 1.00 15.00 C ATOM 0 H MET A 12 3.732 -0.380 1.645 1.00 15.00 H new ATOM 0 HA MET A 12 5.848 -0.352 3.742 1.00 15.00 H new ATOM 0 HB2 MET A 12 3.722 -0.056 5.152 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.089 1.230 4.019 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.413 0.551 2.499 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.340 -1.074 3.149 1.00 15.00 H new ATOM 0 HE1 MET A 12 0.661 -1.211 6.184 1.00 15.00 H new ATOM 0 HE2 MET A 12 2.355 -1.268 5.641 1.00 15.00 H new ATOM 0 HE3 MET A 12 1.829 -0.012 6.786 1.00 15.00 H new ATOM 240 N LYS A 13 3.847 -2.879 3.233 1.00 15.00 N ATOM 241 CA LYS A 13 3.719 -4.323 3.561 1.00 15.00 C ATOM 242 C LYS A 13 4.961 -5.026 3.018 1.00 15.00 C ATOM 243 O LYS A 13 5.274 -6.148 3.364 1.00 15.00 O ATOM 244 CB LYS A 13 2.475 -4.809 2.826 1.00 15.00 C ATOM 245 CG LYS A 13 1.310 -3.824 2.980 1.00 15.00 C ATOM 246 CD LYS A 13 1.223 -3.245 4.397 1.00 15.00 C ATOM 247 CE LYS A 13 0.435 -4.202 5.294 1.00 15.00 C ATOM 248 NZ LYS A 13 1.465 -5.062 5.938 1.00 15.00 N ATOM 0 H LYS A 13 3.216 -2.538 2.508 1.00 15.00 H new ATOM 0 HA LYS A 13 3.635 -4.517 4.630 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.704 -4.940 1.769 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.181 -5.785 3.212 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.427 -3.011 2.264 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.375 -4.329 2.738 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.224 -3.093 4.801 1.00 15.00 H new ATOM 0 HD3 LYS A 13 0.737 -2.270 4.373 1.00 15.00 H new ATOM 0 HE2 LYS A 13 -0.146 -3.657 6.038 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.269 -4.797 4.713 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.047 -5.551 6.755 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.809 -5.765 5.253 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.260 -4.472 6.257 1.00 15.00 H new ATOM 262 N PHE A 14 5.671 -4.334 2.171 1.00 15.00 N ATOM 263 CA PHE A 14 6.913 -4.873 1.572 1.00 15.00 C ATOM 264 C PHE A 14 8.027 -4.819 2.610 1.00 15.00 C ATOM 265 O PHE A 14 9.050 -5.463 2.482 1.00 15.00 O ATOM 266 CB PHE A 14 7.196 -3.913 0.415 1.00 15.00 C ATOM 267 CG PHE A 14 7.513 -4.699 -0.834 1.00 15.00 C ATOM 268 CD1 PHE A 14 6.509 -5.436 -1.472 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.813 -4.692 -1.354 1.00 15.00 C ATOM 270 CE1 PHE A 14 6.804 -6.165 -2.631 1.00 15.00 C ATOM 271 CE2 PHE A 14 9.109 -5.422 -2.512 1.00 15.00 C ATOM 272 CZ PHE A 14 8.104 -6.158 -3.151 1.00 15.00 C ATOM 0 H PHE A 14 5.431 -3.391 1.864 1.00 15.00 H new ATOM 0 HA PHE A 14 6.835 -5.908 1.240 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.332 -3.271 0.243 1.00 15.00 H new ATOM 0 HB3 PHE A 14 8.032 -3.261 0.667 1.00 15.00 H new ATOM 0 HD1 PHE A 14 5.506 -5.443 -1.071 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.588 -4.123 -0.862 1.00 15.00 H new ATOM 0 HE1 PHE A 14 6.029 -6.733 -3.124 1.00 15.00 H new ATOM 0 HE2 PHE A 14 10.112 -5.417 -2.912 1.00 15.00 H new ATOM 0 HZ PHE A 14 8.331 -6.720 -4.045 1.00 15.00 H new ATOM 282 N LYS A 15 7.823 -4.054 3.649 1.00 15.00 N ATOM 283 CA LYS A 15 8.852 -3.951 4.718 1.00 15.00 C ATOM 284 C LYS A 15 8.171 -3.919 6.084 1.00 15.00 C ATOM 285 O LYS A 15 8.794 -3.675 7.099 1.00 15.00 O ATOM 286 CB LYS A 15 9.592 -2.636 4.455 1.00 15.00 C ATOM 287 CG LYS A 15 8.593 -1.499 4.219 1.00 15.00 C ATOM 288 CD LYS A 15 8.980 -0.736 2.952 1.00 15.00 C ATOM 289 CE LYS A 15 10.379 -0.135 3.116 1.00 15.00 C ATOM 290 NZ LYS A 15 10.264 1.255 2.592 1.00 15.00 N ATOM 0 H LYS A 15 6.984 -3.495 3.802 1.00 15.00 H new ATOM 0 HA LYS A 15 9.537 -4.799 4.713 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.232 -2.396 5.304 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.241 -2.744 3.586 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.585 -1.901 4.121 1.00 15.00 H new ATOM 0 HG3 LYS A 15 8.585 -0.824 5.075 1.00 15.00 H new ATOM 0 HD2 LYS A 15 8.960 -1.406 2.093 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.255 0.054 2.757 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.690 -0.139 4.161 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.122 -0.707 2.560 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.184 1.733 2.671 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 9.973 1.227 1.594 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 9.555 1.777 3.145 1.00 15.00 H new ATOM 304 N LYS A 16 6.889 -4.154 6.107 1.00 15.00 N ATOM 305 CA LYS A 16 6.137 -4.131 7.378 1.00 15.00 C ATOM 306 C LYS A 16 6.739 -5.115 8.387 1.00 15.00 C ATOM 307 O LYS A 16 7.613 -5.873 7.996 1.00 15.00 O ATOM 308 CB LYS A 16 4.709 -4.512 6.975 1.00 15.00 C ATOM 309 CG LYS A 16 4.689 -5.899 6.327 1.00 15.00 C ATOM 310 CD LYS A 16 4.971 -6.957 7.389 1.00 15.00 C ATOM 311 CE LYS A 16 4.015 -8.142 7.214 1.00 15.00 C ATOM 312 NZ LYS A 16 3.355 -8.303 8.540 1.00 15.00 N ATOM 313 OXT LYS A 16 6.317 -5.092 9.531 1.00 15.00 O ATOM 0 H LYS A 16 6.327 -4.364 5.282 1.00 15.00 H new ATOM 0 HA LYS A 16 6.169 -3.162 7.876 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.062 -4.504 7.853 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.311 -3.773 6.280 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.720 -6.082 5.863 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.436 -5.954 5.535 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.004 -7.297 7.310 1.00 15.00 H new ATOM 0 HD3 LYS A 16 4.852 -6.527 8.383 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.283 -7.947 6.430 1.00 15.00 H new ATOM 0 HE3 LYS A 16 4.554 -9.045 6.929 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 2.684 -9.097 8.500 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 4.075 -8.495 9.265 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 2.844 -7.430 8.782 1.00 15.00 H new TER 327 LYS A 16