USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=4 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+ 145:sc= -0.168 (180deg=-1.37!) USER MOD Single : A 2 GLN : amide:sc= -0.0778 K(o=-0.078,f=-2.1!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.713 K(o=-0.71,f=-2.4) USER MOD Single : A 9 ASN : amide:sc= -0.648 K(o=-0.65,f=-3.4!) USER MOD Single : A 12 MET CE :methyl 164:sc= 0 (180deg=-0.278) USER MOD Single : A 13 LYS NZ :NH3+ 168:sc= -0.577 (180deg=-0.904) USER MOD Single : A 15 LYS NZ :NH3+ -166:sc= -0.523 (180deg=-1.01) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.248 7.349 2.674 1.00 15.00 N ATOM 2 CA ARG A 1 -6.790 7.407 1.285 1.00 15.00 C ATOM 3 C ARG A 1 -6.928 5.986 0.712 1.00 15.00 C ATOM 4 O ARG A 1 -7.340 5.076 1.404 1.00 15.00 O ATOM 5 CB ARG A 1 -5.771 8.239 0.496 1.00 15.00 C ATOM 6 CG ARG A 1 -4.398 7.565 0.542 1.00 15.00 C ATOM 7 CD ARG A 1 -3.385 8.421 -0.225 1.00 15.00 C ATOM 8 NE ARG A 1 -3.285 9.690 0.549 1.00 15.00 N ATOM 9 CZ ARG A 1 -2.163 10.008 1.134 1.00 15.00 C ATOM 10 NH1 ARG A 1 -1.583 9.160 1.940 1.00 15.00 N ATOM 11 NH2 ARG A 1 -1.618 11.174 0.914 1.00 15.00 N ATOM 0 H1 ARG A 1 -5.628 8.168 2.839 1.00 15.00 H new ATOM 0 H2 ARG A 1 -7.034 7.367 3.354 1.00 15.00 H new ATOM 0 H3 ARG A 1 -5.703 6.472 2.798 1.00 15.00 H new ATOM 0 HA ARG A 1 -7.784 7.852 1.238 1.00 15.00 H new ATOM 0 HB2 ARG A 1 -6.099 8.345 -0.538 1.00 15.00 H new ATOM 0 HB3 ARG A 1 -5.707 9.243 0.915 1.00 15.00 H new ATOM 0 HG2 ARG A 1 -4.076 7.440 1.576 1.00 15.00 H new ATOM 0 HG3 ARG A 1 -4.455 6.569 0.103 1.00 15.00 H new ATOM 0 HD2 ARG A 1 -2.418 7.923 -0.292 1.00 15.00 H new ATOM 0 HD3 ARG A 1 -3.719 8.607 -1.246 1.00 15.00 H new ATOM 0 HE ARG A 1 -4.092 10.309 0.621 1.00 15.00 H new ATOM 0 HH11 ARG A 1 -2.007 8.249 2.112 1.00 15.00 H new ATOM 0 HH12 ARG A 1 -0.706 9.409 2.397 1.00 15.00 H new ATOM 0 HH21 ARG A 1 -2.069 11.837 0.284 1.00 15.00 H new ATOM 0 HH22 ARG A 1 -0.741 11.422 1.372 1.00 15.00 H new ATOM 27 N GLN A 2 -6.599 5.784 -0.540 1.00 15.00 N ATOM 28 CA GLN A 2 -6.728 4.431 -1.136 1.00 15.00 C ATOM 29 C GLN A 2 -5.622 4.167 -2.152 1.00 15.00 C ATOM 30 O GLN A 2 -4.866 3.230 -2.023 1.00 15.00 O ATOM 31 CB GLN A 2 -8.051 4.445 -1.849 1.00 15.00 C ATOM 32 CG GLN A 2 -9.177 4.139 -0.862 1.00 15.00 C ATOM 33 CD GLN A 2 -10.468 3.845 -1.630 1.00 15.00 C ATOM 34 OE1 GLN A 2 -10.438 3.578 -2.815 1.00 15.00 O ATOM 35 NE2 GLN A 2 -11.609 3.882 -0.998 1.00 15.00 N ATOM 0 H GLN A 2 -6.246 6.503 -1.171 1.00 15.00 H new ATOM 0 HA GLN A 2 -6.658 3.657 -0.371 1.00 15.00 H new ATOM 0 HB2 GLN A 2 -8.215 5.419 -2.311 1.00 15.00 H new ATOM 0 HB3 GLN A 2 -8.049 3.708 -2.652 1.00 15.00 H new ATOM 0 HG2 GLN A 2 -8.908 3.284 -0.242 1.00 15.00 H new ATOM 0 HG3 GLN A 2 -9.326 4.985 -0.191 1.00 15.00 H new ATOM 0 HE21 GLN A 2 -11.634 4.106 -0.003 1.00 15.00 H new ATOM 0 HE22 GLN A 2 -12.476 3.687 -1.499 1.00 15.00 H new ATOM 44 N ILE A 3 -5.543 4.970 -3.183 1.00 15.00 N ATOM 45 CA ILE A 3 -4.500 4.754 -4.223 1.00 15.00 C ATOM 46 C ILE A 3 -3.202 4.280 -3.580 1.00 15.00 C ATOM 47 O ILE A 3 -2.617 3.296 -3.991 1.00 15.00 O ATOM 48 CB ILE A 3 -4.295 6.086 -4.930 1.00 15.00 C ATOM 49 CG1 ILE A 3 -4.505 7.240 -3.959 1.00 15.00 C ATOM 50 CG2 ILE A 3 -5.293 6.205 -6.084 1.00 15.00 C ATOM 51 CD1 ILE A 3 -3.453 8.316 -4.217 1.00 15.00 C ATOM 0 H ILE A 3 -6.159 5.767 -3.347 1.00 15.00 H new ATOM 0 HA ILE A 3 -4.809 3.987 -4.933 1.00 15.00 H new ATOM 0 HB ILE A 3 -3.276 6.130 -5.314 1.00 15.00 H new ATOM 0 HG12 ILE A 3 -5.505 7.656 -4.082 1.00 15.00 H new ATOM 0 HG13 ILE A 3 -4.432 6.883 -2.932 1.00 15.00 H new ATOM 0 HG21 ILE A 3 -5.149 7.158 -6.593 1.00 15.00 H new ATOM 0 HG22 ILE A 3 -5.133 5.389 -6.789 1.00 15.00 H new ATOM 0 HG23 ILE A 3 -6.309 6.152 -5.693 1.00 15.00 H new ATOM 0 HD11 ILE A 3 -3.601 9.143 -3.523 1.00 15.00 H new ATOM 0 HD12 ILE A 3 -2.458 7.894 -4.072 1.00 15.00 H new ATOM 0 HD13 ILE A 3 -3.548 8.679 -5.240 1.00 15.00 H new ATOM 63 N LYS A 4 -2.769 4.948 -2.549 1.00 15.00 N ATOM 64 CA LYS A 4 -1.539 4.506 -1.858 1.00 15.00 C ATOM 65 C LYS A 4 -1.846 3.222 -1.126 1.00 15.00 C ATOM 66 O LYS A 4 -1.068 2.301 -1.112 1.00 15.00 O ATOM 67 CB LYS A 4 -1.195 5.610 -0.864 1.00 15.00 C ATOM 68 CG LYS A 4 -0.370 6.672 -1.567 1.00 15.00 C ATOM 69 CD LYS A 4 -1.232 7.339 -2.619 1.00 15.00 C ATOM 70 CE LYS A 4 -0.613 8.679 -3.023 1.00 15.00 C ATOM 71 NZ LYS A 4 0.155 8.387 -4.265 1.00 15.00 N ATOM 0 H LYS A 4 -3.216 5.778 -2.159 1.00 15.00 H new ATOM 0 HA LYS A 4 -0.710 4.330 -2.543 1.00 15.00 H new ATOM 0 HB2 LYS A 4 -2.107 6.049 -0.459 1.00 15.00 H new ATOM 0 HB3 LYS A 4 -0.639 5.198 -0.022 1.00 15.00 H new ATOM 0 HG2 LYS A 4 -0.012 7.409 -0.849 1.00 15.00 H new ATOM 0 HG3 LYS A 4 0.510 6.223 -2.028 1.00 15.00 H new ATOM 0 HD2 LYS A 4 -1.323 6.692 -3.492 1.00 15.00 H new ATOM 0 HD3 LYS A 4 -2.239 7.495 -2.232 1.00 15.00 H new ATOM 0 HE2 LYS A 4 -1.381 9.431 -3.201 1.00 15.00 H new ATOM 0 HE3 LYS A 4 0.037 9.067 -2.238 1.00 15.00 H new ATOM 0 HZ1 LYS A 4 0.610 9.258 -4.605 1.00 15.00 H new ATOM 0 HZ2 LYS A 4 0.883 7.672 -4.063 1.00 15.00 H new ATOM 0 HZ3 LYS A 4 -0.491 8.026 -4.996 1.00 15.00 H new ATOM 85 N ILE A 5 -3.001 3.146 -0.546 1.00 15.00 N ATOM 86 CA ILE A 5 -3.402 1.903 0.164 1.00 15.00 C ATOM 87 C ILE A 5 -3.220 0.737 -0.790 1.00 15.00 C ATOM 88 O ILE A 5 -2.930 -0.374 -0.399 1.00 15.00 O ATOM 89 CB ILE A 5 -4.875 2.118 0.500 1.00 15.00 C ATOM 90 CG1 ILE A 5 -5.043 3.437 1.277 1.00 15.00 C ATOM 91 CG2 ILE A 5 -5.382 0.954 1.352 1.00 15.00 C ATOM 92 CD1 ILE A 5 -3.781 3.754 2.086 1.00 15.00 C ATOM 0 H ILE A 5 -3.693 3.895 -0.531 1.00 15.00 H new ATOM 0 HA ILE A 5 -2.820 1.692 1.061 1.00 15.00 H new ATOM 0 HB ILE A 5 -5.451 2.168 -0.424 1.00 15.00 H new ATOM 0 HG12 ILE A 5 -5.249 4.251 0.582 1.00 15.00 H new ATOM 0 HG13 ILE A 5 -5.901 3.364 1.946 1.00 15.00 H new ATOM 0 HG21 ILE A 5 -6.434 1.109 1.591 1.00 15.00 H new ATOM 0 HG22 ILE A 5 -5.269 0.022 0.798 1.00 15.00 H new ATOM 0 HG23 ILE A 5 -4.804 0.900 2.275 1.00 15.00 H new ATOM 0 HD11 ILE A 5 -3.921 4.690 2.627 1.00 15.00 H new ATOM 0 HD12 ILE A 5 -3.592 2.949 2.796 1.00 15.00 H new ATOM 0 HD13 ILE A 5 -2.930 3.849 1.411 1.00 15.00 H new ATOM 104 N PHE A 6 -3.350 1.015 -2.054 1.00 15.00 N ATOM 105 CA PHE A 6 -3.139 -0.054 -3.069 1.00 15.00 C ATOM 106 C PHE A 6 -1.633 -0.269 -3.226 1.00 15.00 C ATOM 107 O PHE A 6 -1.164 -1.370 -3.425 1.00 15.00 O ATOM 108 CB PHE A 6 -3.758 0.483 -4.363 1.00 15.00 C ATOM 109 CG PHE A 6 -4.768 -0.508 -4.893 1.00 15.00 C ATOM 110 CD1 PHE A 6 -5.916 -0.804 -4.149 1.00 15.00 C ATOM 111 CD2 PHE A 6 -4.556 -1.129 -6.130 1.00 15.00 C ATOM 112 CE1 PHE A 6 -6.851 -1.722 -4.640 1.00 15.00 C ATOM 113 CE2 PHE A 6 -5.492 -2.047 -6.622 1.00 15.00 C ATOM 114 CZ PHE A 6 -6.640 -2.343 -5.877 1.00 15.00 C ATOM 0 H PHE A 6 -3.592 1.932 -2.429 1.00 15.00 H new ATOM 0 HA PHE A 6 -3.590 -1.008 -2.796 1.00 15.00 H new ATOM 0 HB2 PHE A 6 -4.239 1.443 -4.176 1.00 15.00 H new ATOM 0 HB3 PHE A 6 -2.979 0.656 -5.106 1.00 15.00 H new ATOM 0 HD1 PHE A 6 -6.080 -0.324 -3.196 1.00 15.00 H new ATOM 0 HD2 PHE A 6 -3.671 -0.900 -6.705 1.00 15.00 H new ATOM 0 HE1 PHE A 6 -7.736 -1.952 -4.065 1.00 15.00 H new ATOM 0 HE2 PHE A 6 -5.328 -2.527 -7.576 1.00 15.00 H new ATOM 0 HZ PHE A 6 -7.363 -3.050 -6.256 1.00 15.00 H new ATOM 124 N PHE A 7 -0.875 0.791 -3.106 1.00 15.00 N ATOM 125 CA PHE A 7 0.611 0.690 -3.207 1.00 15.00 C ATOM 126 C PHE A 7 1.185 0.435 -1.816 1.00 15.00 C ATOM 127 O PHE A 7 2.049 -0.395 -1.632 1.00 15.00 O ATOM 128 CB PHE A 7 1.061 2.057 -3.724 1.00 15.00 C ATOM 129 CG PHE A 7 2.081 1.874 -4.823 1.00 15.00 C ATOM 130 CD1 PHE A 7 3.256 1.155 -4.574 1.00 15.00 C ATOM 131 CD2 PHE A 7 1.852 2.425 -6.089 1.00 15.00 C ATOM 132 CE1 PHE A 7 4.202 0.986 -5.592 1.00 15.00 C ATOM 133 CE2 PHE A 7 2.799 2.256 -7.107 1.00 15.00 C ATOM 134 CZ PHE A 7 3.973 1.536 -6.859 1.00 15.00 C ATOM 0 H PHE A 7 -1.228 1.734 -2.940 1.00 15.00 H new ATOM 0 HA PHE A 7 0.942 -0.118 -3.859 1.00 15.00 H new ATOM 0 HB2 PHE A 7 0.203 2.615 -4.100 1.00 15.00 H new ATOM 0 HB3 PHE A 7 1.490 2.641 -2.910 1.00 15.00 H new ATOM 0 HD1 PHE A 7 3.433 0.731 -3.597 1.00 15.00 H new ATOM 0 HD2 PHE A 7 0.946 2.980 -6.281 1.00 15.00 H new ATOM 0 HE1 PHE A 7 5.109 0.431 -5.400 1.00 15.00 H new ATOM 0 HE2 PHE A 7 2.623 2.682 -8.084 1.00 15.00 H new ATOM 0 HZ PHE A 7 4.702 1.405 -7.645 1.00 15.00 H new ATOM 144 N GLN A 8 0.685 1.132 -0.831 1.00 15.00 N ATOM 145 CA GLN A 8 1.161 0.918 0.559 1.00 15.00 C ATOM 146 C GLN A 8 1.028 -0.561 0.887 1.00 15.00 C ATOM 147 O GLN A 8 1.884 -1.156 1.494 1.00 15.00 O ATOM 148 CB GLN A 8 0.231 1.757 1.432 1.00 15.00 C ATOM 149 CG GLN A 8 0.502 3.241 1.172 1.00 15.00 C ATOM 150 CD GLN A 8 -0.063 4.071 2.327 1.00 15.00 C ATOM 151 OE1 GLN A 8 -1.003 3.664 2.979 1.00 15.00 O ATOM 152 NE2 GLN A 8 0.475 5.226 2.609 1.00 15.00 N ATOM 0 H GLN A 8 -0.038 1.844 -0.934 1.00 15.00 H new ATOM 0 HA GLN A 8 2.202 1.203 0.711 1.00 15.00 H new ATOM 0 HB2 GLN A 8 -0.809 1.520 1.209 1.00 15.00 H new ATOM 0 HB3 GLN A 8 0.392 1.524 2.485 1.00 15.00 H new ATOM 0 HG2 GLN A 8 1.574 3.415 1.075 1.00 15.00 H new ATOM 0 HG3 GLN A 8 0.043 3.546 0.232 1.00 15.00 H new ATOM 0 HE21 GLN A 8 1.265 5.568 2.061 1.00 15.00 H new ATOM 0 HE22 GLN A 8 0.106 5.787 3.377 1.00 15.00 H new ATOM 161 N ASN A 9 -0.029 -1.166 0.430 1.00 15.00 N ATOM 162 CA ASN A 9 -0.213 -2.620 0.666 1.00 15.00 C ATOM 163 C ASN A 9 0.938 -3.389 0.016 1.00 15.00 C ATOM 164 O ASN A 9 1.108 -4.576 0.219 1.00 15.00 O ATOM 165 CB ASN A 9 -1.527 -2.966 -0.029 1.00 15.00 C ATOM 166 CG ASN A 9 -1.928 -4.402 0.314 1.00 15.00 C ATOM 167 OD1 ASN A 9 -1.484 -5.337 -0.321 1.00 15.00 O ATOM 168 ND2 ASN A 9 -2.756 -4.617 1.300 1.00 15.00 N ATOM 0 H ASN A 9 -0.775 -0.714 -0.098 1.00 15.00 H new ATOM 0 HA ASN A 9 -0.229 -2.875 1.726 1.00 15.00 H new ATOM 0 HB2 ASN A 9 -2.309 -2.275 0.285 1.00 15.00 H new ATOM 0 HB3 ASN A 9 -1.419 -2.856 -1.108 1.00 15.00 H new ATOM 0 HD21 ASN A 9 -3.030 -5.570 1.537 1.00 15.00 H new ATOM 0 HD22 ASN A 9 -3.129 -3.832 1.833 1.00 15.00 H new ATOM 175 N ARG A 10 1.720 -2.711 -0.782 1.00 15.00 N ATOM 176 CA ARG A 10 2.855 -3.375 -1.477 1.00 15.00 C ATOM 177 C ARG A 10 4.133 -2.540 -1.342 1.00 15.00 C ATOM 178 O ARG A 10 5.140 -2.846 -1.952 1.00 15.00 O ATOM 179 CB ARG A 10 2.443 -3.464 -2.956 1.00 15.00 C ATOM 180 CG ARG A 10 1.053 -2.865 -3.158 1.00 15.00 C ATOM 181 CD ARG A 10 0.629 -3.025 -4.624 1.00 15.00 C ATOM 182 NE ARG A 10 -0.571 -3.900 -4.614 1.00 15.00 N ATOM 183 CZ ARG A 10 -0.563 -5.043 -3.976 1.00 15.00 C ATOM 184 NH1 ARG A 10 0.322 -5.954 -4.280 1.00 15.00 N ATOM 185 NH2 ARG A 10 -1.439 -5.272 -3.037 1.00 15.00 N ATOM 0 H ARG A 10 1.617 -1.716 -0.982 1.00 15.00 H new ATOM 0 HA ARG A 10 3.062 -4.356 -1.050 1.00 15.00 H new ATOM 0 HB2 ARG A 10 3.168 -2.934 -3.575 1.00 15.00 H new ATOM 0 HB3 ARG A 10 2.448 -4.505 -3.280 1.00 15.00 H new ATOM 0 HG2 ARG A 10 0.334 -3.361 -2.505 1.00 15.00 H new ATOM 0 HG3 ARG A 10 1.058 -1.810 -2.884 1.00 15.00 H new ATOM 0 HD2 ARG A 10 0.402 -2.057 -5.072 1.00 15.00 H new ATOM 0 HD3 ARG A 10 1.430 -3.469 -5.215 1.00 15.00 H new ATOM 0 HE ARG A 10 -1.412 -3.607 -5.111 1.00 15.00 H new ATOM 0 HH11 ARG A 10 1.007 -5.775 -5.014 1.00 15.00 H new ATOM 0 HH12 ARG A 10 0.328 -6.845 -3.783 1.00 15.00 H new ATOM 0 HH21 ARG A 10 -2.130 -4.560 -2.800 1.00 15.00 H new ATOM 0 HH22 ARG A 10 -1.433 -6.163 -2.540 1.00 15.00 H new ATOM 199 N ARG A 11 4.114 -1.490 -0.558 1.00 15.00 N ATOM 200 CA ARG A 11 5.335 -0.661 -0.414 1.00 15.00 C ATOM 201 C ARG A 11 5.770 -0.666 1.042 1.00 15.00 C ATOM 202 O ARG A 11 6.938 -0.703 1.354 1.00 15.00 O ATOM 203 CB ARG A 11 4.911 0.731 -0.909 1.00 15.00 C ATOM 204 CG ARG A 11 4.389 1.615 0.217 1.00 15.00 C ATOM 205 CD ARG A 11 5.417 2.696 0.547 1.00 15.00 C ATOM 206 NE ARG A 11 6.675 1.973 0.850 1.00 15.00 N ATOM 207 CZ ARG A 11 7.371 2.281 1.912 1.00 15.00 C ATOM 208 NH1 ARG A 11 6.766 2.541 3.038 1.00 15.00 N ATOM 209 NH2 ARG A 11 8.673 2.332 1.846 1.00 15.00 N ATOM 0 H ARG A 11 3.307 -1.178 -0.017 1.00 15.00 H new ATOM 0 HA ARG A 11 6.192 -1.023 -0.982 1.00 15.00 H new ATOM 0 HB2 ARG A 11 5.762 1.219 -1.385 1.00 15.00 H new ATOM 0 HB3 ARG A 11 4.138 0.623 -1.670 1.00 15.00 H new ATOM 0 HG2 ARG A 11 3.446 2.075 -0.077 1.00 15.00 H new ATOM 0 HG3 ARG A 11 4.186 1.011 1.101 1.00 15.00 H new ATOM 0 HD2 ARG A 11 5.550 3.379 -0.292 1.00 15.00 H new ATOM 0 HD3 ARG A 11 5.095 3.296 1.398 1.00 15.00 H new ATOM 0 HE ARG A 11 6.998 1.233 0.227 1.00 15.00 H new ATOM 0 HH11 ARG A 11 5.748 2.504 3.090 1.00 15.00 H new ATOM 0 HH12 ARG A 11 7.311 2.781 3.866 1.00 15.00 H new ATOM 0 HH21 ARG A 11 9.147 2.131 0.966 1.00 15.00 H new ATOM 0 HH22 ARG A 11 9.217 2.572 2.675 1.00 15.00 H new ATOM 223 N MET A 12 4.825 -0.664 1.926 1.00 15.00 N ATOM 224 CA MET A 12 5.164 -0.708 3.377 1.00 15.00 C ATOM 225 C MET A 12 4.954 -2.133 3.858 1.00 15.00 C ATOM 226 O MET A 12 5.701 -2.643 4.667 1.00 15.00 O ATOM 227 CB MET A 12 4.235 0.269 4.098 1.00 15.00 C ATOM 228 CG MET A 12 2.890 0.320 3.409 1.00 15.00 C ATOM 229 SD MET A 12 1.606 0.745 4.614 1.00 15.00 S ATOM 230 CE MET A 12 2.168 2.430 4.959 1.00 15.00 C ATOM 0 H MET A 12 3.828 -0.634 1.713 1.00 15.00 H new ATOM 0 HA MET A 12 6.197 -0.422 3.573 1.00 15.00 H new ATOM 0 HB2 MET A 12 4.108 -0.038 5.136 1.00 15.00 H new ATOM 0 HB3 MET A 12 4.682 1.263 4.112 1.00 15.00 H new ATOM 0 HG2 MET A 12 2.909 1.058 2.607 1.00 15.00 H new ATOM 0 HG3 MET A 12 2.668 -0.644 2.951 1.00 15.00 H new ATOM 0 HE1 MET A 12 1.373 2.984 5.458 1.00 15.00 H new ATOM 0 HE2 MET A 12 3.046 2.396 5.604 1.00 15.00 H new ATOM 0 HE3 MET A 12 2.425 2.927 4.023 1.00 15.00 H new ATOM 240 N LYS A 13 3.974 -2.805 3.311 1.00 15.00 N ATOM 241 CA LYS A 13 3.757 -4.223 3.678 1.00 15.00 C ATOM 242 C LYS A 13 4.873 -5.030 3.020 1.00 15.00 C ATOM 243 O LYS A 13 5.143 -6.165 3.361 1.00 15.00 O ATOM 244 CB LYS A 13 2.408 -4.611 3.083 1.00 15.00 C ATOM 245 CG LYS A 13 1.353 -3.516 3.300 1.00 15.00 C ATOM 246 CD LYS A 13 1.473 -2.851 4.678 1.00 15.00 C ATOM 247 CE LYS A 13 0.695 -3.671 5.710 1.00 15.00 C ATOM 248 NZ LYS A 13 1.709 -4.565 6.334 1.00 15.00 N ATOM 0 H LYS A 13 3.318 -2.427 2.627 1.00 15.00 H new ATOM 0 HA LYS A 13 3.764 -4.398 4.754 1.00 15.00 H new ATOM 0 HB2 LYS A 13 2.522 -4.799 2.015 1.00 15.00 H new ATOM 0 HB3 LYS A 13 2.065 -5.541 3.536 1.00 15.00 H new ATOM 0 HG2 LYS A 13 1.456 -2.758 2.524 1.00 15.00 H new ATOM 0 HG3 LYS A 13 0.358 -3.948 3.194 1.00 15.00 H new ATOM 0 HD2 LYS A 13 2.521 -2.780 4.969 1.00 15.00 H new ATOM 0 HD3 LYS A 13 1.084 -1.834 4.638 1.00 15.00 H new ATOM 0 HE2 LYS A 13 0.226 -3.027 6.454 1.00 15.00 H new ATOM 0 HE3 LYS A 13 -0.102 -4.246 5.238 1.00 15.00 H new ATOM 0 HZ1 LYS A 13 1.304 -5.010 7.183 1.00 15.00 H new ATOM 0 HZ2 LYS A 13 1.986 -5.303 5.655 1.00 15.00 H new ATOM 0 HZ3 LYS A 13 2.546 -4.008 6.600 1.00 15.00 H new ATOM 262 N PHE A 14 5.532 -4.410 2.077 1.00 15.00 N ATOM 263 CA PHE A 14 6.653 -5.052 1.360 1.00 15.00 C ATOM 264 C PHE A 14 7.863 -5.104 2.287 1.00 15.00 C ATOM 265 O PHE A 14 8.793 -5.857 2.077 1.00 15.00 O ATOM 266 CB PHE A 14 6.913 -4.117 0.174 1.00 15.00 C ATOM 267 CG PHE A 14 6.990 -4.921 -1.102 1.00 15.00 C ATOM 268 CD1 PHE A 14 5.875 -5.642 -1.544 1.00 15.00 C ATOM 269 CD2 PHE A 14 8.178 -4.946 -1.844 1.00 15.00 C ATOM 270 CE1 PHE A 14 5.947 -6.389 -2.727 1.00 15.00 C ATOM 271 CE2 PHE A 14 8.250 -5.691 -3.026 1.00 15.00 C ATOM 272 CZ PHE A 14 7.135 -6.413 -3.468 1.00 15.00 C ATOM 0 H PHE A 14 5.327 -3.459 1.772 1.00 15.00 H new ATOM 0 HA PHE A 14 6.447 -6.073 1.038 1.00 15.00 H new ATOM 0 HB2 PHE A 14 6.116 -3.377 0.101 1.00 15.00 H new ATOM 0 HB3 PHE A 14 7.843 -3.570 0.327 1.00 15.00 H new ATOM 0 HD1 PHE A 14 4.959 -5.623 -0.973 1.00 15.00 H new ATOM 0 HD2 PHE A 14 9.039 -4.390 -1.503 1.00 15.00 H new ATOM 0 HE1 PHE A 14 5.087 -6.946 -3.067 1.00 15.00 H new ATOM 0 HE2 PHE A 14 9.166 -5.709 -3.598 1.00 15.00 H new ATOM 0 HZ PHE A 14 7.191 -6.988 -4.380 1.00 15.00 H new ATOM 282 N LYS A 15 7.844 -4.307 3.324 1.00 15.00 N ATOM 283 CA LYS A 15 8.978 -4.304 4.284 1.00 15.00 C ATOM 284 C LYS A 15 8.446 -4.177 5.709 1.00 15.00 C ATOM 285 O LYS A 15 9.187 -3.955 6.647 1.00 15.00 O ATOM 286 CB LYS A 15 9.832 -3.085 3.922 1.00 15.00 C ATOM 287 CG LYS A 15 8.948 -1.852 3.708 1.00 15.00 C ATOM 288 CD LYS A 15 9.320 -1.180 2.384 1.00 15.00 C ATOM 289 CE LYS A 15 10.827 -0.902 2.341 1.00 15.00 C ATOM 290 NZ LYS A 15 10.946 0.499 1.851 1.00 15.00 N ATOM 0 H LYS A 15 7.088 -3.658 3.544 1.00 15.00 H new ATOM 0 HA LYS A 15 9.560 -5.224 4.230 1.00 15.00 H new ATOM 0 HB2 LYS A 15 10.552 -2.890 4.717 1.00 15.00 H new ATOM 0 HB3 LYS A 15 10.404 -3.291 3.017 1.00 15.00 H new ATOM 0 HG2 LYS A 15 7.897 -2.142 3.698 1.00 15.00 H new ATOM 0 HG3 LYS A 15 9.077 -1.151 4.533 1.00 15.00 H new ATOM 0 HD2 LYS A 15 9.036 -1.821 1.549 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.767 -0.248 2.272 1.00 15.00 H new ATOM 0 HE2 LYS A 15 11.278 -1.015 3.327 1.00 15.00 H new ATOM 0 HE3 LYS A 15 11.338 -1.598 1.675 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.930 0.686 1.569 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 10.319 0.635 1.032 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 10.672 1.156 2.609 1.00 15.00 H new ATOM 304 N LYS A 16 7.159 -4.305 5.869 1.00 15.00 N ATOM 305 CA LYS A 16 6.548 -4.182 7.207 1.00 15.00 C ATOM 306 C LYS A 16 7.182 -5.170 8.192 1.00 15.00 C ATOM 307 O LYS A 16 6.804 -5.144 9.352 1.00 15.00 O ATOM 308 CB LYS A 16 5.063 -4.468 6.968 1.00 15.00 C ATOM 309 CG LYS A 16 4.876 -5.872 6.382 1.00 15.00 C ATOM 310 CD LYS A 16 5.200 -6.913 7.446 1.00 15.00 C ATOM 311 CE LYS A 16 4.147 -8.024 7.427 1.00 15.00 C ATOM 312 NZ LYS A 16 4.846 -9.224 7.968 1.00 15.00 N ATOM 313 OXT LYS A 16 8.034 -5.934 7.770 1.00 15.00 O ATOM 0 H LYS A 16 6.500 -4.493 5.113 1.00 15.00 H new ATOM 0 HA LYS A 16 6.701 -3.201 7.657 1.00 15.00 H new ATOM 0 HB2 LYS A 16 4.514 -4.383 7.906 1.00 15.00 H new ATOM 0 HB3 LYS A 16 4.648 -3.725 6.287 1.00 15.00 H new ATOM 0 HG2 LYS A 16 3.851 -5.999 6.034 1.00 15.00 H new ATOM 0 HG3 LYS A 16 5.525 -6.006 5.517 1.00 15.00 H new ATOM 0 HD2 LYS A 16 6.189 -7.334 7.265 1.00 15.00 H new ATOM 0 HD3 LYS A 16 5.228 -6.444 8.429 1.00 15.00 H new ATOM 0 HE2 LYS A 16 3.284 -7.761 8.038 1.00 15.00 H new ATOM 0 HE3 LYS A 16 3.780 -8.203 6.417 1.00 15.00 H new ATOM 0 HZ1 LYS A 16 4.189 -10.030 7.987 1.00 15.00 H new ATOM 0 HZ2 LYS A 16 5.659 -9.455 7.362 1.00 15.00 H new ATOM 0 HZ3 LYS A 16 5.179 -9.026 8.933 1.00 15.00 H new TER 327 LYS A 16