USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 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+ -102:sc= -0.199 (180deg=-1.47!) 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+ -155:sc= 0 (180deg=-0.904) USER MOD Single : A 12 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.12) USER MOD Single : A 15 HIS : no HD1:sc= -0.251 X(o=-0.25,f=0) USER MOD Single : A 16 SER OG : rot -12:sc= 0.381! 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 0.663 -3.578 18.390 1.00 0.00 N ATOM 2 CA LYS A 1 -0.263 -2.696 17.623 1.00 0.00 C ATOM 3 C LYS A 1 -0.272 -3.102 16.147 1.00 0.00 C ATOM 4 O LYS A 1 0.742 -3.070 15.481 1.00 0.00 O ATOM 5 CB LYS A 1 0.312 -1.290 17.784 1.00 0.00 C ATOM 6 CG LYS A 1 1.665 -1.216 17.072 1.00 0.00 C ATOM 7 CD LYS A 1 2.597 -0.277 17.838 1.00 0.00 C ATOM 8 CE LYS A 1 3.659 -1.098 18.574 1.00 0.00 C ATOM 9 NZ LYS A 1 4.653 -0.097 19.052 1.00 0.00 N ATOM 0 H1 LYS A 1 0.112 -4.290 18.911 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.312 -4.056 17.732 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.211 -3.005 19.062 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.291 -2.762 17.980 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.374 -0.553 17.365 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.430 -1.051 18.841 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.108 -2.210 17.006 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.531 -0.859 16.051 1.00 0.00 H new ATOM 0 HD2 LYS A 1 3.074 0.420 17.149 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.025 0.319 18.550 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.224 -1.652 19.406 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.122 -1.830 17.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.415 -0.583 19.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.055 0.410 18.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.185 0.582 19.685 1.00 0.00 H new ATOM 25 N ALA A 2 -1.408 -3.487 15.633 1.00 0.00 N ATOM 26 CA ALA A 2 -1.478 -3.899 14.200 1.00 0.00 C ATOM 27 C ALA A 2 -1.377 -2.676 13.281 1.00 0.00 C ATOM 28 O ALA A 2 -2.369 -2.073 12.923 1.00 0.00 O ATOM 29 CB ALA A 2 -2.845 -4.570 14.049 1.00 0.00 C ATOM 0 H ALA A 2 -2.291 -3.534 16.142 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.660 -4.565 13.925 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.975 -4.903 13.019 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.905 -5.428 14.718 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -3.630 -3.857 14.302 1.00 0.00 H new ATOM 35 N LYS A 3 -0.186 -2.312 12.893 1.00 0.00 N ATOM 36 CA LYS A 3 -0.019 -1.135 11.989 1.00 0.00 C ATOM 37 C LYS A 3 1.050 -1.432 10.934 1.00 0.00 C ATOM 38 O LYS A 3 1.872 -2.311 11.101 1.00 0.00 O ATOM 39 CB LYS A 3 0.427 0.010 12.899 1.00 0.00 C ATOM 40 CG LYS A 3 0.924 1.176 12.041 1.00 0.00 C ATOM 41 CD LYS A 3 0.940 2.456 12.878 1.00 0.00 C ATOM 42 CE LYS A 3 2.303 3.140 12.744 1.00 0.00 C ATOM 43 NZ LYS A 3 2.161 4.432 13.472 1.00 0.00 N ATOM 0 H LYS A 3 0.681 -2.778 13.162 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.937 -0.891 11.454 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.402 0.334 13.528 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.219 -0.329 13.566 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.924 0.963 11.664 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.277 1.304 11.173 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.150 3.129 12.546 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.741 2.221 13.924 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.095 2.529 13.176 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.561 3.303 11.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.057 4.958 13.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.405 4.996 13.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.922 4.245 14.467 1.00 0.00 H new ATOM 57 N LEU A 4 1.045 -0.708 9.845 1.00 0.00 N ATOM 58 CA LEU A 4 2.063 -0.959 8.783 1.00 0.00 C ATOM 59 C LEU A 4 1.918 0.057 7.647 1.00 0.00 C ATOM 60 O LEU A 4 1.656 -0.302 6.516 1.00 0.00 O ATOM 61 CB LEU A 4 1.753 -2.364 8.270 1.00 0.00 C ATOM 62 CG LEU A 4 0.406 -2.347 7.547 1.00 0.00 C ATOM 63 CD1 LEU A 4 0.614 -2.649 6.062 1.00 0.00 C ATOM 64 CD2 LEU A 4 -0.515 -3.404 8.158 1.00 0.00 C ATOM 0 H LEU A 4 0.383 0.042 9.646 1.00 0.00 H new ATOM 0 HA LEU A 4 3.080 -0.868 9.163 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.539 -2.699 7.593 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.725 -3.070 9.100 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.048 -1.362 7.655 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.348 -2.636 5.550 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.268 -1.894 5.625 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.071 -3.632 5.951 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.475 -3.392 7.642 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.059 -4.388 8.053 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.668 -3.186 9.215 1.00 0.00 H new ATOM 76 N PHE A 5 2.093 1.321 7.926 1.00 0.00 N ATOM 77 CA PHE A 5 1.966 2.336 6.841 1.00 0.00 C ATOM 78 C PHE A 5 3.229 2.345 5.978 1.00 0.00 C ATOM 79 O PHE A 5 3.834 3.374 5.754 1.00 0.00 O ATOM 80 CB PHE A 5 1.797 3.680 7.552 1.00 0.00 C ATOM 81 CG PHE A 5 1.176 4.667 6.595 1.00 0.00 C ATOM 82 CD1 PHE A 5 1.991 5.448 5.766 1.00 0.00 C ATOM 83 CD2 PHE A 5 -0.216 4.798 6.532 1.00 0.00 C ATOM 84 CE1 PHE A 5 1.414 6.359 4.874 1.00 0.00 C ATOM 85 CE2 PHE A 5 -0.794 5.710 5.640 1.00 0.00 C ATOM 86 CZ PHE A 5 0.021 6.489 4.811 1.00 0.00 C ATOM 0 H PHE A 5 2.316 1.692 8.849 1.00 0.00 H new ATOM 0 HA PHE A 5 1.125 2.122 6.181 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.167 3.563 8.434 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.763 4.047 7.897 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.065 5.347 5.815 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.844 4.196 7.171 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.042 6.961 4.235 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.868 5.812 5.592 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.425 7.191 4.122 1.00 0.00 H new ATOM 96 N LYS A 6 3.630 1.203 5.491 1.00 0.00 N ATOM 97 CA LYS A 6 4.851 1.143 4.642 1.00 0.00 C ATOM 98 C LYS A 6 4.728 0.008 3.624 1.00 0.00 C ATOM 99 O LYS A 6 5.685 -0.668 3.312 1.00 0.00 O ATOM 100 CB LYS A 6 6.004 0.877 5.614 1.00 0.00 C ATOM 101 CG LYS A 6 5.615 -0.242 6.584 1.00 0.00 C ATOM 102 CD LYS A 6 6.604 -0.270 7.752 1.00 0.00 C ATOM 103 CE LYS A 6 5.930 -0.889 8.980 1.00 0.00 C ATOM 104 NZ LYS A 6 6.831 -0.560 10.120 1.00 0.00 N ATOM 0 H LYS A 6 3.164 0.309 5.645 1.00 0.00 H new ATOM 0 HA LYS A 6 5.006 2.061 4.076 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.901 0.597 5.061 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.242 1.785 6.168 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.603 -0.081 6.954 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.617 -1.202 6.068 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.488 -0.847 7.480 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.941 0.741 7.981 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.933 -0.476 9.133 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.815 -1.967 8.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.436 -0.951 10.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.771 -0.971 9.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.916 0.473 10.208 1.00 0.00 H new ATOM 118 N LYS A 7 3.550 -0.200 3.102 1.00 0.00 N ATOM 119 CA LYS A 7 3.356 -1.287 2.100 1.00 0.00 C ATOM 120 C LYS A 7 2.594 -0.745 0.888 1.00 0.00 C ATOM 121 O LYS A 7 1.623 -0.027 1.023 1.00 0.00 O ATOM 122 CB LYS A 7 2.527 -2.350 2.822 1.00 0.00 C ATOM 123 CG LYS A 7 3.299 -3.671 2.855 1.00 0.00 C ATOM 124 CD LYS A 7 2.313 -4.832 3.015 1.00 0.00 C ATOM 125 CE LYS A 7 2.999 -5.987 3.749 1.00 0.00 C ATOM 126 NZ LYS A 7 4.244 -6.246 2.978 1.00 0.00 N ATOM 0 H LYS A 7 2.712 0.337 3.326 1.00 0.00 H new ATOM 0 HA LYS A 7 4.300 -1.690 1.734 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.303 -2.023 3.837 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.573 -2.488 2.314 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.874 -3.792 1.937 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.012 -3.668 3.680 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.435 -4.504 3.572 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.964 -5.164 2.037 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.222 -5.721 4.782 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.361 -6.871 3.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.545 -7.231 3.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.065 -6.085 1.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.994 -5.603 3.303 1.00 0.00 H new ATOM 140 N ILE A 8 3.029 -1.076 -0.295 1.00 0.00 N ATOM 141 CA ILE A 8 2.329 -0.573 -1.511 1.00 0.00 C ATOM 142 C ILE A 8 1.971 -1.741 -2.432 1.00 0.00 C ATOM 143 O ILE A 8 0.915 -1.768 -3.030 1.00 0.00 O ATOM 144 CB ILE A 8 3.331 0.363 -2.185 1.00 0.00 C ATOM 145 CG1 ILE A 8 3.977 1.260 -1.124 1.00 0.00 C ATOM 146 CG2 ILE A 8 2.602 1.227 -3.218 1.00 0.00 C ATOM 147 CD1 ILE A 8 4.656 2.456 -1.796 1.00 0.00 C ATOM 0 H ILE A 8 3.837 -1.672 -0.473 1.00 0.00 H new ATOM 0 HA ILE A 8 1.396 -0.062 -1.273 1.00 0.00 H new ATOM 0 HB ILE A 8 4.104 -0.221 -2.684 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.221 1.608 -0.420 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.708 0.691 -0.550 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.314 1.896 -3.701 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.141 0.585 -3.969 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.831 1.816 -2.721 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.113 3.089 -1.036 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.425 2.100 -2.482 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.914 3.032 -2.350 1.00 0.00 H new ATOM 159 N GLY A 9 2.832 -2.711 -2.542 1.00 0.00 N ATOM 160 CA GLY A 9 2.525 -3.879 -3.415 1.00 0.00 C ATOM 161 C GLY A 9 1.089 -4.324 -3.165 1.00 0.00 C ATOM 162 O GLY A 9 0.190 -4.046 -3.934 1.00 0.00 O ATOM 0 H GLY A 9 3.734 -2.747 -2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.659 -3.611 -4.463 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.214 -4.697 -3.205 1.00 0.00 H new ATOM 166 N ILE A 10 0.877 -5.007 -2.086 1.00 0.00 N ATOM 167 CA ILE A 10 -0.493 -5.482 -1.744 1.00 0.00 C ATOM 168 C ILE A 10 -1.159 -4.506 -0.771 1.00 0.00 C ATOM 169 O ILE A 10 -2.306 -4.665 -0.402 1.00 0.00 O ATOM 170 CB ILE A 10 -0.277 -6.834 -1.070 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.656 -7.694 -1.932 1.00 0.00 C ATOM 172 CG2 ILE A 10 -1.622 -7.543 -0.892 1.00 0.00 C ATOM 173 CD1 ILE A 10 -0.118 -8.280 -3.115 1.00 0.00 C ATOM 0 H ILE A 10 1.600 -5.263 -1.414 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.139 -5.555 -2.619 1.00 0.00 H new ATOM 0 HB ILE A 10 0.177 -6.682 -0.091 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.489 -7.091 -2.294 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.082 -8.498 -1.331 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.464 -8.508 -0.410 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.277 -6.931 -0.272 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.085 -7.696 -1.867 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.552 -8.889 -3.722 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.935 -8.899 -2.744 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.522 -7.470 -3.722 1.00 0.00 H new ATOM 185 N GLY A 11 -0.443 -3.502 -0.348 1.00 0.00 N ATOM 186 CA GLY A 11 -1.021 -2.518 0.611 1.00 0.00 C ATOM 187 C GLY A 11 -1.658 -1.353 -0.149 1.00 0.00 C ATOM 188 O GLY A 11 -2.058 -0.367 0.436 1.00 0.00 O ATOM 0 H GLY A 11 0.521 -3.319 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.768 -3.005 1.237 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.241 -2.146 1.276 1.00 0.00 H new ATOM 192 N LYS A 12 -1.754 -1.455 -1.445 1.00 0.00 N ATOM 193 CA LYS A 12 -2.368 -0.349 -2.238 1.00 0.00 C ATOM 194 C LYS A 12 -3.893 -0.486 -2.252 1.00 0.00 C ATOM 195 O LYS A 12 -4.611 0.404 -1.844 1.00 0.00 O ATOM 196 CB LYS A 12 -1.807 -0.520 -3.648 1.00 0.00 C ATOM 197 CG LYS A 12 -2.108 0.732 -4.469 1.00 0.00 C ATOM 198 CD LYS A 12 -3.049 0.371 -5.620 1.00 0.00 C ATOM 199 CE LYS A 12 -3.872 1.602 -6.009 1.00 0.00 C ATOM 200 NZ LYS A 12 -2.898 2.540 -6.637 1.00 0.00 N ATOM 0 H LYS A 12 -1.435 -2.255 -1.991 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.142 0.632 -1.820 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.731 -0.690 -3.605 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.249 -1.395 -4.124 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.564 1.494 -3.837 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.183 1.155 -4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.475 0.018 -6.477 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.710 -0.443 -5.322 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.670 1.339 -6.704 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.345 2.052 -5.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.413 3.273 -7.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.321 2.988 -5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.280 2.014 -7.287 1.00 0.00 H new ATOM 214 N PHE A 13 -4.392 -1.597 -2.724 1.00 0.00 N ATOM 215 CA PHE A 13 -5.869 -1.796 -2.769 1.00 0.00 C ATOM 216 C PHE A 13 -6.504 -1.383 -1.449 1.00 0.00 C ATOM 217 O PHE A 13 -7.255 -0.431 -1.368 1.00 0.00 O ATOM 218 CB PHE A 13 -6.061 -3.294 -2.991 1.00 0.00 C ATOM 219 CG PHE A 13 -7.525 -3.586 -3.215 1.00 0.00 C ATOM 220 CD1 PHE A 13 -8.238 -2.893 -4.202 1.00 0.00 C ATOM 221 CD2 PHE A 13 -8.172 -4.550 -2.433 1.00 0.00 C ATOM 222 CE1 PHE A 13 -9.597 -3.165 -4.405 1.00 0.00 C ATOM 223 CE2 PHE A 13 -9.530 -4.822 -2.635 1.00 0.00 C ATOM 224 CZ PHE A 13 -10.243 -4.130 -3.621 1.00 0.00 C ATOM 0 H PHE A 13 -3.839 -2.376 -3.081 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.335 -1.196 -3.551 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.478 -3.623 -3.851 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.696 -3.850 -2.127 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.740 -2.149 -4.806 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.622 -5.085 -1.673 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.147 -2.631 -5.166 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.028 -5.566 -2.030 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.291 -4.340 -3.777 1.00 0.00 H new ATOM 234 N LEU A 14 -6.205 -2.108 -0.423 1.00 0.00 N ATOM 235 CA LEU A 14 -6.778 -1.798 0.918 1.00 0.00 C ATOM 236 C LEU A 14 -6.549 -0.329 1.260 1.00 0.00 C ATOM 237 O LEU A 14 -7.234 0.248 2.083 1.00 0.00 O ATOM 238 CB LEU A 14 -6.028 -2.704 1.894 1.00 0.00 C ATOM 239 CG LEU A 14 -6.283 -4.168 1.533 1.00 0.00 C ATOM 240 CD1 LEU A 14 -4.947 -4.899 1.384 1.00 0.00 C ATOM 241 CD2 LEU A 14 -7.102 -4.829 2.644 1.00 0.00 C ATOM 0 H LEU A 14 -5.581 -2.914 -0.448 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.854 -1.968 0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.960 -2.490 1.857 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.357 -2.508 2.914 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.832 -4.220 0.593 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.130 -5.942 1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.361 -4.428 0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.398 -4.848 2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.285 -5.873 2.389 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.551 -4.776 3.583 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.054 -4.310 2.752 1.00 0.00 H new ATOM 253 N HIS A 15 -5.593 0.277 0.624 1.00 0.00 N ATOM 254 CA HIS A 15 -5.307 1.710 0.893 1.00 0.00 C ATOM 255 C HIS A 15 -6.475 2.567 0.403 1.00 0.00 C ATOM 256 O HIS A 15 -7.227 3.113 1.187 1.00 0.00 O ATOM 257 CB HIS A 15 -4.041 2.005 0.092 1.00 0.00 C ATOM 258 CG HIS A 15 -3.222 3.047 0.803 1.00 0.00 C ATOM 259 ND1 HIS A 15 -3.390 4.404 0.577 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.219 2.944 1.735 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.506 5.057 1.356 1.00 0.00 C ATOM 262 NE2 HIS A 15 -1.768 4.213 2.083 1.00 0.00 N ATOM 0 H HIS A 15 -4.993 -0.160 -0.075 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.176 1.928 1.953 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.457 1.093 -0.033 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.304 2.354 -0.906 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.838 2.017 2.137 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.406 6.132 1.389 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.033 4.448 2.749 1.00 0.00 H new ATOM 270 N SER A 16 -6.644 2.680 -0.887 1.00 0.00 N ATOM 271 CA SER A 16 -7.771 3.493 -1.422 1.00 0.00 C ATOM 272 C SER A 16 -9.100 2.787 -1.149 1.00 0.00 C ATOM 273 O SER A 16 -10.161 3.313 -1.419 1.00 0.00 O ATOM 274 CB SER A 16 -7.515 3.589 -2.926 1.00 0.00 C ATOM 275 OG SER A 16 -8.663 4.131 -3.568 1.00 0.00 O ATOM 0 H SER A 16 -6.050 2.244 -1.592 1.00 0.00 H new ATOM 0 HA SER A 16 -7.829 4.477 -0.957 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.646 4.218 -3.119 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.290 2.602 -3.331 1.00 0.00 H new ATOM 0 HG SER A 16 -9.417 4.133 -2.942 1.00 0.00 H new ATOM 281 N ALA A 17 -9.046 1.600 -0.616 1.00 0.00 N ATOM 282 CA ALA A 17 -10.302 0.855 -0.324 1.00 0.00 C ATOM 283 C ALA A 17 -11.062 1.528 0.822 1.00 0.00 C ATOM 284 O ALA A 17 -12.223 1.861 0.695 1.00 0.00 O ATOM 285 CB ALA A 17 -9.846 -0.544 0.085 1.00 0.00 C ATOM 0 H ALA A 17 -8.185 1.112 -0.369 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.976 0.830 -1.180 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.717 -1.157 0.317 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.290 -0.999 -0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.206 -0.475 0.964 1.00 0.00 H new ATOM 291 N LYS A 18 -10.419 1.727 1.942 1.00 0.00 N ATOM 292 CA LYS A 18 -11.118 2.373 3.091 1.00 0.00 C ATOM 293 C LYS A 18 -10.751 3.857 3.178 1.00 0.00 C ATOM 294 O LYS A 18 -11.265 4.584 4.003 1.00 0.00 O ATOM 295 CB LYS A 18 -10.627 1.622 4.328 1.00 0.00 C ATOM 296 CG LYS A 18 -11.379 0.294 4.445 1.00 0.00 C ATOM 297 CD LYS A 18 -10.604 -0.653 5.362 1.00 0.00 C ATOM 298 CE LYS A 18 -11.432 -0.939 6.617 1.00 0.00 C ATOM 299 NZ LYS A 18 -10.625 -1.924 7.392 1.00 0.00 N ATOM 0 H LYS A 18 -9.446 1.472 2.110 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.202 2.326 2.990 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.555 1.441 4.256 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.789 2.225 5.222 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.379 0.464 4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.500 -0.155 3.459 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.384 -1.584 4.839 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.648 -0.208 5.638 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.604 -0.029 7.192 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.411 -1.344 6.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.127 -2.171 8.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.483 -2.782 6.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.701 -1.508 7.627 1.00 0.00 H new ATOM 313 N LYS A 19 -9.873 4.313 2.331 1.00 0.00 N ATOM 314 CA LYS A 19 -9.485 5.753 2.366 1.00 0.00 C ATOM 315 C LYS A 19 -10.455 6.583 1.522 1.00 0.00 C ATOM 316 O LYS A 19 -11.007 7.566 1.976 1.00 0.00 O ATOM 317 CB LYS A 19 -8.079 5.804 1.772 1.00 0.00 C ATOM 318 CG LYS A 19 -7.052 5.540 2.874 1.00 0.00 C ATOM 319 CD LYS A 19 -6.415 6.863 3.305 1.00 0.00 C ATOM 320 CE LYS A 19 -4.933 6.642 3.622 1.00 0.00 C ATOM 321 NZ LYS A 19 -4.891 6.263 5.064 1.00 0.00 N ATOM 0 H LYS A 19 -9.407 3.754 1.617 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.513 6.161 3.376 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.979 5.061 0.981 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.899 6.779 1.318 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.533 5.061 3.727 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.285 4.855 2.514 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.521 7.604 2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.930 7.257 4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.510 5.856 2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.352 7.545 3.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.905 6.096 5.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.293 7.032 5.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.446 5.396 5.211 1.00 0.00 H new ATOM 335 N PHE A 20 -10.656 6.197 0.292 1.00 0.00 N ATOM 336 CA PHE A 20 -11.577 6.958 -0.593 1.00 0.00 C ATOM 337 C PHE A 20 -12.868 6.168 -0.820 1.00 0.00 C ATOM 338 O PHE A 20 -13.847 6.699 -1.305 1.00 0.00 O ATOM 339 CB PHE A 20 -10.800 7.110 -1.898 1.00 0.00 C ATOM 340 CG PHE A 20 -11.179 8.406 -2.572 1.00 0.00 C ATOM 341 CD1 PHE A 20 -12.468 8.577 -3.087 1.00 0.00 C ATOM 342 CD2 PHE A 20 -10.238 9.436 -2.682 1.00 0.00 C ATOM 343 CE1 PHE A 20 -12.817 9.779 -3.712 1.00 0.00 C ATOM 344 CE2 PHE A 20 -10.586 10.638 -3.307 1.00 0.00 C ATOM 345 CZ PHE A 20 -11.876 10.810 -3.824 1.00 0.00 C ATOM 0 H PHE A 20 -10.219 5.382 -0.139 1.00 0.00 H new ATOM 0 HA PHE A 20 -11.872 7.919 -0.171 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -9.729 7.094 -1.698 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -11.014 6.270 -2.559 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.194 7.782 -3.002 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -9.243 9.303 -2.284 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -13.813 9.912 -4.108 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -9.860 11.433 -3.391 1.00 0.00 H new ATOM 0 HZ PHE A 20 -12.145 11.737 -4.309 1.00 0.00 H new HETATM 355 N NH2 A 21 -12.910 4.906 -0.488 1.00 0.00 N TER 358 NH2 A 21