USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 Set 1.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 17 ASN : amide:sc= -1.34 K(o=-1.3,f=-3.5!) USER MOD Single : A 1 ALA N :NH3+ -167:sc= -0.0502 (180deg=-0.233) USER MOD Single : A 2 LYS NZ :NH3+ 148:sc= -0.114 (180deg=-1.02) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot -41:sc= 0.173 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc=-0.00864 (180deg=-0.262) USER MOD Single : A 16 GLN : amide:sc=-0.00923 X(o=-0.0092,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -111:sc= 0.503 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.869 6.402 14.637 1.00 0.00 N ATOM 2 CA ALA A 1 1.197 5.125 14.990 1.00 0.00 C ATOM 3 C ALA A 1 0.014 4.856 14.066 1.00 0.00 C ATOM 4 O ALA A 1 -0.322 3.704 13.791 1.00 0.00 O ATOM 5 CB ALA A 1 0.738 5.153 16.440 1.00 0.00 C ATOM 0 H1 ALA A 1 2.787 6.457 15.123 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.019 6.443 13.609 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.273 7.201 14.932 1.00 0.00 H new ATOM 0 HA ALA A 1 1.917 4.317 14.864 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.247 4.211 16.685 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.600 5.293 17.092 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.037 5.975 16.584 1.00 0.00 H new ATOM 13 N LYS A 2 -0.615 5.926 13.591 1.00 0.00 N ATOM 14 CA LYS A 2 -1.762 5.805 12.699 1.00 0.00 C ATOM 15 C LYS A 2 -1.342 5.994 11.245 1.00 0.00 C ATOM 16 O LYS A 2 -2.113 6.491 10.425 1.00 0.00 O ATOM 17 CB LYS A 2 -2.834 6.831 13.069 1.00 0.00 C ATOM 18 CG LYS A 2 -2.357 8.272 12.973 1.00 0.00 C ATOM 19 CD LYS A 2 -3.443 9.185 12.421 1.00 0.00 C ATOM 20 CE LYS A 2 -3.682 10.381 13.330 1.00 0.00 C ATOM 21 NZ LYS A 2 -2.408 11.039 13.730 1.00 0.00 N ATOM 0 H LYS A 2 -0.350 6.886 13.809 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.174 4.802 12.813 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.694 6.698 12.413 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.175 6.637 14.086 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.053 8.622 13.960 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.477 8.323 12.332 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.157 9.533 11.428 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.370 8.622 12.307 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.319 11.103 12.819 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.219 10.057 14.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.568 12.059 13.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.073 10.631 14.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.692 10.888 12.991 1.00 0.00 H new ATOM 35 N LYS A 3 -0.113 5.593 10.932 1.00 0.00 N ATOM 36 CA LYS A 3 0.410 5.718 9.576 1.00 0.00 C ATOM 37 C LYS A 3 0.699 4.355 8.968 1.00 0.00 C ATOM 38 O LYS A 3 1.384 4.260 7.950 1.00 0.00 O ATOM 39 CB LYS A 3 1.676 6.576 9.568 1.00 0.00 C ATOM 40 CG LYS A 3 1.816 7.441 8.326 1.00 0.00 C ATOM 41 CD LYS A 3 3.012 8.374 8.428 1.00 0.00 C ATOM 42 CE LYS A 3 4.203 7.840 7.649 1.00 0.00 C ATOM 43 NZ LYS A 3 4.266 8.407 6.273 1.00 0.00 N ATOM 0 H LYS A 3 0.538 5.179 11.599 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.353 6.206 8.969 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.676 7.217 10.449 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.547 5.925 9.648 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.924 6.804 7.448 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.908 8.027 8.185 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.740 9.359 8.049 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.288 8.501 9.475 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.123 8.079 8.183 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.141 6.753 7.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.092 8.018 5.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.400 8.157 5.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.351 9.442 6.328 1.00 0.00 H new ATOM 57 N VAL A 4 0.132 3.298 9.554 1.00 0.00 N ATOM 58 CA VAL A 4 0.304 1.962 8.998 1.00 0.00 C ATOM 59 C VAL A 4 -0.160 1.978 7.548 1.00 0.00 C ATOM 60 O VAL A 4 0.211 1.127 6.740 1.00 0.00 O ATOM 61 CB VAL A 4 -0.490 0.901 9.783 1.00 0.00 C ATOM 62 CG1 VAL A 4 -0.155 -0.496 9.284 1.00 0.00 C ATOM 63 CG2 VAL A 4 -0.213 1.023 11.274 1.00 0.00 C ATOM 0 H VAL A 4 -0.439 3.342 10.398 1.00 0.00 H new ATOM 0 HA VAL A 4 1.358 1.694 9.067 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.553 1.074 9.618 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -0.726 -1.231 9.851 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.409 -0.576 8.227 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.911 -0.684 9.416 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.782 0.266 11.813 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.851 0.877 11.459 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.509 2.014 11.619 1.00 0.00 H new ATOM 73 N SER A 5 -0.958 3.000 7.241 1.00 0.00 N ATOM 74 CA SER A 5 -1.487 3.233 5.911 1.00 0.00 C ATOM 75 C SER A 5 -0.426 2.990 4.851 1.00 0.00 C ATOM 76 O SER A 5 -0.724 2.565 3.737 1.00 0.00 O ATOM 77 CB SER A 5 -1.982 4.676 5.830 1.00 0.00 C ATOM 78 OG SER A 5 -2.823 4.873 4.707 1.00 0.00 O ATOM 0 H SER A 5 -1.256 3.696 7.925 1.00 0.00 H new ATOM 0 HA SER A 5 -2.308 2.540 5.726 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.525 4.927 6.741 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.129 5.352 5.770 1.00 0.00 H new ATOM 0 HG SER A 5 -2.455 4.395 3.935 1.00 0.00 H new ATOM 84 N LYS A 6 0.813 3.261 5.219 1.00 0.00 N ATOM 85 CA LYS A 6 1.941 3.071 4.319 1.00 0.00 C ATOM 86 C LYS A 6 2.036 1.612 3.902 1.00 0.00 C ATOM 87 O LYS A 6 2.134 1.300 2.715 1.00 0.00 O ATOM 88 CB LYS A 6 3.242 3.516 4.988 1.00 0.00 C ATOM 89 CG LYS A 6 4.443 3.502 4.054 1.00 0.00 C ATOM 90 CD LYS A 6 5.573 2.648 4.607 1.00 0.00 C ATOM 91 CE LYS A 6 6.453 3.438 5.562 1.00 0.00 C ATOM 92 NZ LYS A 6 7.889 3.062 5.433 1.00 0.00 N ATOM 0 H LYS A 6 1.067 3.616 6.141 1.00 0.00 H new ATOM 0 HA LYS A 6 1.784 3.683 3.431 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.111 4.523 5.383 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.445 2.864 5.838 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.142 3.120 3.079 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.798 4.521 3.901 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.157 1.784 5.125 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.178 2.266 3.785 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.338 4.504 5.365 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.123 3.266 6.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.456 3.623 6.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.003 2.050 5.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.211 3.250 4.462 1.00 0.00 H new ATOM 106 N ARG A 7 1.985 0.716 4.884 1.00 0.00 N ATOM 107 CA ARG A 7 2.043 -0.711 4.601 1.00 0.00 C ATOM 108 C ARG A 7 0.856 -1.106 3.737 1.00 0.00 C ATOM 109 O ARG A 7 0.991 -1.879 2.789 1.00 0.00 O ATOM 110 CB ARG A 7 2.041 -1.520 5.898 1.00 0.00 C ATOM 111 CG ARG A 7 3.433 -1.853 6.411 1.00 0.00 C ATOM 112 CD ARG A 7 3.390 -2.918 7.496 1.00 0.00 C ATOM 113 NE ARG A 7 4.099 -2.499 8.703 1.00 0.00 N ATOM 114 CZ ARG A 7 4.450 -3.330 9.683 1.00 0.00 C ATOM 115 NH1 ARG A 7 4.161 -4.622 9.602 1.00 0.00 N ATOM 116 NH2 ARG A 7 5.092 -2.866 10.746 1.00 0.00 N ATOM 0 H ARG A 7 1.904 0.952 5.873 1.00 0.00 H new ATOM 0 HA ARG A 7 2.968 -0.926 4.067 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.505 -0.960 6.664 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.491 -2.447 5.737 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.053 -2.200 5.584 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.902 -0.951 6.804 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.352 -3.141 7.744 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.832 -3.839 7.117 1.00 0.00 H new ATOM 0 HE ARG A 7 4.339 -1.513 8.801 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.667 -4.984 8.786 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.432 -5.254 10.356 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.317 -1.873 10.813 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.361 -3.502 11.497 1.00 0.00 H new ATOM 130 N LEU A 8 -0.305 -0.545 4.059 1.00 0.00 N ATOM 131 CA LEU A 8 -1.513 -0.813 3.299 1.00 0.00 C ATOM 132 C LEU A 8 -1.352 -0.273 1.888 1.00 0.00 C ATOM 133 O LEU A 8 -1.692 -0.940 0.911 1.00 0.00 O ATOM 134 CB LEU A 8 -2.728 -0.173 3.974 1.00 0.00 C ATOM 135 CG LEU A 8 -3.405 -1.032 5.043 1.00 0.00 C ATOM 136 CD1 LEU A 8 -4.113 -2.217 4.405 1.00 0.00 C ATOM 137 CD2 LEU A 8 -2.388 -1.506 6.070 1.00 0.00 C ATOM 0 H LEU A 8 -0.431 0.097 4.841 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.675 -1.890 3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.418 0.768 4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.463 0.071 3.207 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.150 -0.422 5.554 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.589 -2.817 5.181 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.870 -1.857 3.709 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.388 -2.828 3.868 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.888 -2.116 6.823 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.620 -2.099 5.574 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.927 -0.643 6.550 1.00 0.00 H new ATOM 149 N GLU A 9 -0.810 0.939 1.788 1.00 0.00 N ATOM 150 CA GLU A 9 -0.581 1.559 0.493 1.00 0.00 C ATOM 151 C GLU A 9 0.391 0.716 -0.327 1.00 0.00 C ATOM 152 O GLU A 9 0.349 0.723 -1.557 1.00 0.00 O ATOM 153 CB GLU A 9 -0.036 2.979 0.667 1.00 0.00 C ATOM 154 CG GLU A 9 -0.951 4.054 0.104 1.00 0.00 C ATOM 155 CD GLU A 9 -2.014 4.490 1.092 1.00 0.00 C ATOM 156 OE1 GLU A 9 -2.448 3.649 1.908 1.00 0.00 O ATOM 157 OE2 GLU A 9 -2.414 5.673 1.051 1.00 0.00 O ATOM 0 H GLU A 9 -0.524 1.506 2.586 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.531 1.617 -0.038 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.126 3.170 1.728 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.936 3.049 0.179 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.354 4.918 -0.187 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.432 3.680 -0.800 1.00 0.00 H new ATOM 164 N LYS A 10 1.259 -0.021 0.365 1.00 0.00 N ATOM 165 CA LYS A 10 2.228 -0.879 -0.303 1.00 0.00 C ATOM 166 C LYS A 10 1.524 -2.063 -0.954 1.00 0.00 C ATOM 167 O LYS A 10 1.816 -2.423 -2.094 1.00 0.00 O ATOM 168 CB LYS A 10 3.278 -1.376 0.694 1.00 0.00 C ATOM 169 CG LYS A 10 4.470 -2.053 0.035 1.00 0.00 C ATOM 170 CD LYS A 10 4.714 -3.440 0.608 1.00 0.00 C ATOM 171 CE LYS A 10 5.430 -3.372 1.947 1.00 0.00 C ATOM 172 NZ LYS A 10 6.899 -3.570 1.802 1.00 0.00 N ATOM 0 H LYS A 10 1.309 -0.039 1.384 1.00 0.00 H new ATOM 0 HA LYS A 10 2.729 -0.298 -1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.632 -0.533 1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.809 -2.077 1.384 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.299 -2.127 -1.039 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.360 -1.440 0.174 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.762 -3.957 0.729 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.308 -4.025 -0.094 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.238 -2.405 2.413 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.025 -4.133 2.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.351 -3.517 2.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 7.084 -4.503 1.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.290 -2.829 1.186 1.00 0.00 H new ATOM 186 N LEU A 11 0.589 -2.659 -0.221 1.00 0.00 N ATOM 187 CA LEU A 11 -0.167 -3.798 -0.725 1.00 0.00 C ATOM 188 C LEU A 11 -1.127 -3.364 -1.828 1.00 0.00 C ATOM 189 O LEU A 11 -1.426 -4.131 -2.744 1.00 0.00 O ATOM 190 CB LEU A 11 -0.942 -4.467 0.414 1.00 0.00 C ATOM 191 CG LEU A 11 -0.839 -5.993 0.458 1.00 0.00 C ATOM 192 CD1 LEU A 11 -1.235 -6.594 -0.881 1.00 0.00 C ATOM 193 CD2 LEU A 11 0.571 -6.419 0.840 1.00 0.00 C ATOM 0 H LEU A 11 0.337 -2.371 0.725 1.00 0.00 H new ATOM 0 HA LEU A 11 0.537 -4.517 -1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.583 -4.066 1.362 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.993 -4.191 0.329 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.529 -6.364 1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.155 -7.680 -0.830 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.263 -6.316 -1.115 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.571 -6.218 -1.659 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.628 -7.507 0.867 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.278 -6.037 0.104 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.818 -6.018 1.823 1.00 0.00 H new ATOM 205 N PHE A 12 -1.608 -2.127 -1.734 1.00 0.00 N ATOM 206 CA PHE A 12 -2.535 -1.589 -2.723 1.00 0.00 C ATOM 207 C PHE A 12 -1.848 -1.420 -4.075 1.00 0.00 C ATOM 208 O PHE A 12 -2.462 -1.620 -5.123 1.00 0.00 O ATOM 209 CB PHE A 12 -3.095 -0.246 -2.251 1.00 0.00 C ATOM 210 CG PHE A 12 -4.477 0.042 -2.763 1.00 0.00 C ATOM 211 CD1 PHE A 12 -5.466 -0.927 -2.709 1.00 0.00 C ATOM 212 CD2 PHE A 12 -4.788 1.282 -3.298 1.00 0.00 C ATOM 213 CE1 PHE A 12 -6.739 -0.665 -3.179 1.00 0.00 C ATOM 214 CE2 PHE A 12 -6.059 1.550 -3.769 1.00 0.00 C ATOM 215 CZ PHE A 12 -7.036 0.575 -3.709 1.00 0.00 C ATOM 0 H PHE A 12 -1.371 -1.479 -0.983 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.356 -2.296 -2.838 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -3.110 -0.231 -1.161 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.424 0.551 -2.572 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.239 -1.898 -2.295 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.028 2.048 -3.347 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -7.501 -1.429 -3.132 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -6.288 2.521 -4.184 1.00 0.00 H new ATOM 0 HZ PHE A 12 -8.030 0.782 -4.076 1.00 0.00 H new ATOM 225 N SER A 13 -0.572 -1.051 -4.043 1.00 0.00 N ATOM 226 CA SER A 13 0.198 -0.855 -5.265 1.00 0.00 C ATOM 227 C SER A 13 0.249 -2.139 -6.087 1.00 0.00 C ATOM 228 O SER A 13 0.191 -2.105 -7.316 1.00 0.00 O ATOM 229 CB SER A 13 1.617 -0.392 -4.931 1.00 0.00 C ATOM 230 OG SER A 13 2.372 -0.168 -6.109 1.00 0.00 O ATOM 0 H SER A 13 -0.049 -0.882 -3.184 1.00 0.00 H new ATOM 0 HA SER A 13 -0.297 -0.085 -5.857 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.575 0.525 -4.343 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.112 -1.143 -4.315 1.00 0.00 H new ATOM 0 HG SER A 13 3.274 0.129 -5.868 1.00 0.00 H new ATOM 236 N LYS A 14 0.356 -3.271 -5.399 1.00 0.00 N ATOM 237 CA LYS A 14 0.412 -4.567 -6.065 1.00 0.00 C ATOM 238 C LYS A 14 -0.913 -4.882 -6.752 1.00 0.00 C ATOM 239 O LYS A 14 -0.943 -5.542 -7.790 1.00 0.00 O ATOM 240 CB LYS A 14 0.751 -5.668 -5.058 1.00 0.00 C ATOM 241 CG LYS A 14 1.369 -6.903 -5.692 1.00 0.00 C ATOM 242 CD LYS A 14 2.808 -6.652 -6.112 1.00 0.00 C ATOM 243 CE LYS A 14 3.790 -7.185 -5.082 1.00 0.00 C ATOM 244 NZ LYS A 14 3.897 -6.286 -3.899 1.00 0.00 N ATOM 0 H LYS A 14 0.406 -3.317 -4.381 1.00 0.00 H new ATOM 0 HA LYS A 14 1.194 -4.524 -6.823 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.440 -5.269 -4.314 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.157 -5.957 -4.529 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.334 -7.732 -4.985 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.782 -7.200 -6.561 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.995 -7.127 -7.075 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.967 -5.582 -6.248 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.473 -8.176 -4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.772 -7.299 -5.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.713 -6.570 -3.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.024 -5.305 -4.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.029 -6.355 -3.331 1.00 0.00 H new ATOM 258 N ILE A 15 -2.005 -4.403 -6.165 1.00 0.00 N ATOM 259 CA ILE A 15 -3.334 -4.632 -6.720 1.00 0.00 C ATOM 260 C ILE A 15 -3.621 -3.674 -7.871 1.00 0.00 C ATOM 261 O ILE A 15 -4.347 -4.011 -8.806 1.00 0.00 O ATOM 262 CB ILE A 15 -4.427 -4.468 -5.647 1.00 0.00 C ATOM 263 CG1 ILE A 15 -4.062 -5.262 -4.391 1.00 0.00 C ATOM 264 CG2 ILE A 15 -5.775 -4.916 -6.191 1.00 0.00 C ATOM 265 CD1 ILE A 15 -5.046 -5.080 -3.256 1.00 0.00 C ATOM 0 H ILE A 15 -1.996 -3.854 -5.305 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.350 -5.657 -7.090 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.498 -3.414 -5.380 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.003 -6.321 -4.644 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.071 -4.959 -4.054 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -6.537 -4.794 -5.421 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -6.036 -4.311 -7.059 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.719 -5.965 -6.483 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.725 -5.671 -2.398 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.088 -4.027 -2.976 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.035 -5.410 -3.575 1.00 0.00 H new ATOM 277 N GLN A 16 -3.049 -2.476 -7.795 1.00 0.00 N ATOM 278 CA GLN A 16 -3.246 -1.469 -8.830 1.00 0.00 C ATOM 279 C GLN A 16 -2.049 -1.413 -9.774 1.00 0.00 C ATOM 280 O GLN A 16 -1.752 -0.368 -10.353 1.00 0.00 O ATOM 281 CB GLN A 16 -3.475 -0.095 -8.197 1.00 0.00 C ATOM 282 CG GLN A 16 -4.939 0.213 -7.924 1.00 0.00 C ATOM 283 CD GLN A 16 -5.675 0.685 -9.162 1.00 0.00 C ATOM 284 OE1 GLN A 16 -6.541 -0.013 -9.688 1.00 0.00 O ATOM 285 NE2 GLN A 16 -5.333 1.878 -9.635 1.00 0.00 N ATOM 0 H GLN A 16 -2.446 -2.180 -7.028 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.127 -1.748 -9.408 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.920 -0.038 -7.261 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.068 0.672 -8.856 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.428 -0.680 -7.533 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.008 0.978 -7.151 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.609 2.424 -9.167 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.794 2.249 -10.466 1.00 0.00 H new ATOM 294 N ASN A 17 -1.365 -2.542 -9.926 1.00 0.00 N ATOM 295 CA ASN A 17 -0.202 -2.618 -10.802 1.00 0.00 C ATOM 296 C ASN A 17 -0.593 -3.130 -12.184 1.00 0.00 C ATOM 297 O ASN A 17 -1.137 -4.226 -12.320 1.00 0.00 O ATOM 298 CB ASN A 17 0.866 -3.528 -10.190 1.00 0.00 C ATOM 299 CG ASN A 17 1.958 -2.746 -9.488 1.00 0.00 C ATOM 300 OD1 ASN A 17 1.783 -1.574 -9.156 1.00 0.00 O ATOM 301 ND2 ASN A 17 3.095 -3.393 -9.258 1.00 0.00 N ATOM 0 H ASN A 17 -1.596 -3.416 -9.454 1.00 0.00 H new ATOM 0 HA ASN A 17 0.206 -1.613 -10.910 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.396 -4.208 -9.480 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.309 -4.142 -10.974 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.866 -2.918 -8.789 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.197 -4.365 -9.550 1.00 0.00 H new ATOM 308 N ASP A 18 -0.311 -2.331 -13.208 1.00 0.00 N ATOM 309 CA ASP A 18 -0.633 -2.706 -14.581 1.00 0.00 C ATOM 310 C ASP A 18 0.568 -3.351 -15.270 1.00 0.00 C ATOM 311 O ASP A 18 0.692 -3.302 -16.493 1.00 0.00 O ATOM 312 CB ASP A 18 -1.089 -1.479 -15.372 1.00 0.00 C ATOM 313 CG ASP A 18 -0.101 -0.333 -15.283 1.00 0.00 C ATOM 314 OD1 ASP A 18 1.111 -0.578 -15.464 1.00 0.00 O ATOM 315 OD2 ASP A 18 -0.538 0.810 -15.033 1.00 0.00 O ATOM 0 H ASP A 18 0.139 -1.421 -13.114 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.443 -3.434 -14.550 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.228 -1.755 -16.417 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.058 -1.149 -14.998 1.00 0.00 H new ATOM 320 N LYS A 19 1.450 -3.956 -14.478 1.00 0.00 N ATOM 321 CA LYS A 19 2.637 -4.609 -15.017 1.00 0.00 C ATOM 322 C LYS A 19 2.389 -6.100 -15.224 1.00 0.00 C ATOM 323 O LYS A 19 1.714 -6.746 -14.423 1.00 0.00 O ATOM 324 CB LYS A 19 3.828 -4.401 -14.078 1.00 0.00 C ATOM 325 CG LYS A 19 4.773 -3.299 -14.530 1.00 0.00 C ATOM 326 CD LYS A 19 4.042 -1.978 -14.711 1.00 0.00 C ATOM 327 CE LYS A 19 4.859 -0.999 -15.537 1.00 0.00 C ATOM 328 NZ LYS A 19 3.994 -0.088 -16.337 1.00 0.00 N ATOM 0 H LYS A 19 1.364 -4.007 -13.463 1.00 0.00 H new ATOM 0 HA LYS A 19 2.864 -4.160 -15.984 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.457 -4.164 -13.081 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.384 -5.335 -13.997 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.570 -3.178 -13.796 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.246 -3.586 -15.469 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.083 -2.155 -15.198 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.828 -1.542 -13.735 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.494 -0.409 -14.876 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.520 -1.551 -16.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.092 -0.315 -17.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.002 -0.210 -16.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.283 0.898 -16.174 1.00 0.00 H new HETATM 342 N NH2 A 20 2.940 -6.645 -16.303 1.00 0.00 N TER 345 NH2 A 20