USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 243 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 GLY N :NH3+ -102:sc= 0.0568 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00731) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.188 -5.217 4.171 1.00 0.00 N ATOM 2 CA GLY A 1 8.621 -6.584 4.184 1.00 0.00 C ATOM 3 C GLY A 1 7.363 -6.682 3.331 1.00 0.00 C ATOM 4 O GLY A 1 6.692 -5.674 3.111 1.00 0.00 O ATOM 0 H1 GLY A 1 10.006 -5.186 3.529 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.465 -4.545 3.843 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.492 -4.958 5.131 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.366 -7.290 3.816 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.388 -6.871 5.209 1.00 0.00 H new ATOM 10 N LEU A 2 7.036 -7.904 2.887 1.00 0.00 N ATOM 11 CA LEU A 2 5.970 -8.281 1.934 1.00 0.00 C ATOM 12 C LEU A 2 6.105 -7.682 0.507 1.00 0.00 C ATOM 13 O LEU A 2 6.635 -6.579 0.335 1.00 0.00 O ATOM 14 CB LEU A 2 4.571 -8.027 2.543 1.00 0.00 C ATOM 15 CG LEU A 2 4.242 -8.825 3.818 1.00 0.00 C ATOM 16 CD1 LEU A 2 2.909 -8.343 4.393 1.00 0.00 C ATOM 17 CD2 LEU A 2 4.131 -10.327 3.548 1.00 0.00 C ATOM 0 H LEU A 2 7.549 -8.725 3.209 1.00 0.00 H new ATOM 0 HA LEU A 2 6.099 -9.352 1.775 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.481 -6.964 2.768 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.819 -8.258 1.788 1.00 0.00 H new ATOM 0 HG LEU A 2 5.058 -8.659 4.521 1.00 0.00 H new ATOM 0 HD11 LEU A 2 2.676 -8.908 5.296 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.980 -7.283 4.637 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.119 -8.494 3.657 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.898 -10.847 4.477 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.339 -10.509 2.822 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.077 -10.697 3.153 1.00 0.00 H new ATOM 29 N PRO A 3 5.626 -8.388 -0.539 1.00 0.00 N ATOM 30 CA PRO A 3 5.593 -7.886 -1.912 1.00 0.00 C ATOM 31 C PRO A 3 4.413 -6.930 -2.149 1.00 0.00 C ATOM 32 O PRO A 3 3.388 -6.992 -1.462 1.00 0.00 O ATOM 33 CB PRO A 3 5.494 -9.141 -2.786 1.00 0.00 C ATOM 34 CG PRO A 3 4.648 -10.078 -1.924 1.00 0.00 C ATOM 35 CD PRO A 3 5.124 -9.757 -0.506 1.00 0.00 C ATOM 0 HA PRO A 3 6.478 -7.295 -2.147 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.019 -8.932 -3.744 1.00 0.00 H new ATOM 0 HB3 PRO A 3 6.475 -9.564 -3.002 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.582 -9.887 -2.046 1.00 0.00 H new ATOM 0 HG3 PRO A 3 4.816 -11.124 -2.180 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.307 -9.854 0.209 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.905 -10.449 -0.193 1.00 0.00 H new ATOM 43 N ARG A 4 4.515 -6.089 -3.187 1.00 0.00 N ATOM 44 CA ARG A 4 3.495 -5.086 -3.570 1.00 0.00 C ATOM 45 C ARG A 4 2.095 -5.679 -3.777 1.00 0.00 C ATOM 46 O ARG A 4 1.109 -5.056 -3.390 1.00 0.00 O ATOM 47 CB ARG A 4 3.949 -4.346 -4.843 1.00 0.00 C ATOM 48 CG ARG A 4 5.110 -3.374 -4.567 1.00 0.00 C ATOM 49 CD ARG A 4 5.604 -2.661 -5.836 1.00 0.00 C ATOM 50 NE ARG A 4 6.194 -3.595 -6.819 1.00 0.00 N ATOM 51 CZ ARG A 4 7.436 -4.049 -6.852 1.00 0.00 C ATOM 52 NH1 ARG A 4 8.326 -3.714 -5.960 1.00 0.00 N1+ ATOM 53 NH2 ARG A 4 7.812 -4.864 -7.794 1.00 0.00 N ATOM 0 H ARG A 4 5.328 -6.082 -3.803 1.00 0.00 H new ATOM 0 HA ARG A 4 3.410 -4.392 -2.734 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.257 -5.074 -5.594 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.107 -3.794 -5.260 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.789 -2.629 -3.839 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.938 -3.922 -4.118 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.771 -2.131 -6.298 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.346 -1.911 -5.562 1.00 0.00 H new ATOM 0 HE ARG A 4 5.572 -3.927 -7.556 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.074 -3.080 -5.202 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.274 -4.086 -6.021 1.00 0.00 H new ATOM 0 HH21 ARG A 4 7.148 -5.156 -8.511 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.771 -5.211 -7.815 1.00 0.00 H new ATOM 67 N LYS A 5 2.002 -6.905 -4.311 1.00 0.00 N ATOM 68 CA LYS A 5 0.728 -7.612 -4.556 1.00 0.00 C ATOM 69 C LYS A 5 -0.018 -8.015 -3.276 1.00 0.00 C ATOM 70 O LYS A 5 -1.241 -8.155 -3.308 1.00 0.00 O ATOM 71 CB LYS A 5 0.962 -8.804 -5.506 1.00 0.00 C ATOM 72 CG LYS A 5 1.807 -9.939 -4.897 1.00 0.00 C ATOM 73 CD LYS A 5 2.150 -11.045 -5.907 1.00 0.00 C ATOM 74 CE LYS A 5 0.904 -11.797 -6.396 1.00 0.00 C ATOM 75 NZ LYS A 5 1.261 -12.898 -7.329 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.821 -7.446 -4.591 1.00 0.00 H new ATOM 0 HA LYS A 5 0.057 -6.904 -5.043 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.004 -9.208 -5.809 1.00 0.00 H new ATOM 0 HB3 LYS A 5 1.455 -8.443 -6.409 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.731 -9.521 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.266 -10.377 -4.058 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.665 -10.606 -6.762 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.841 -11.752 -5.447 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.365 -12.204 -5.541 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.230 -11.100 -6.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.396 -13.384 -7.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.753 -12.506 -8.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.884 -13.575 -6.844 1.00 0.00 H new ATOM 89 N ILE A 6 0.692 -8.149 -2.150 1.00 0.00 N ATOM 90 CA ILE A 6 0.110 -8.385 -0.817 1.00 0.00 C ATOM 91 C ILE A 6 -0.079 -7.055 -0.077 1.00 0.00 C ATOM 92 O ILE A 6 -1.161 -6.804 0.451 1.00 0.00 O ATOM 93 CB ILE A 6 0.950 -9.409 -0.019 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.922 -10.777 -0.742 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.409 -9.544 1.418 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.785 -11.871 -0.104 1.00 0.00 C ATOM 0 H ILE A 6 1.711 -8.096 -2.136 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.879 -8.828 -0.931 1.00 0.00 H new ATOM 0 HB ILE A 6 1.981 -9.059 0.039 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.109 -11.128 -0.782 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.250 -10.632 -1.771 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.011 -10.268 1.967 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.460 -8.577 1.918 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.627 -9.882 1.387 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.697 -12.789 -0.685 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.827 -11.550 -0.089 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.446 -12.053 0.916 1.00 0.00 H new ATOM 108 N LEU A 7 0.919 -6.162 -0.099 1.00 0.00 N ATOM 109 CA LEU A 7 0.826 -4.826 0.513 1.00 0.00 C ATOM 110 C LEU A 7 -0.370 -4.018 -0.015 1.00 0.00 C ATOM 111 O LEU A 7 -0.982 -3.272 0.743 1.00 0.00 O ATOM 112 CB LEU A 7 2.128 -4.045 0.259 1.00 0.00 C ATOM 113 CG LEU A 7 3.356 -4.545 1.042 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.590 -3.773 0.575 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.194 -4.333 2.550 1.00 0.00 C ATOM 0 H LEU A 7 1.819 -6.345 -0.543 1.00 0.00 H new ATOM 0 HA LEU A 7 0.675 -4.972 1.583 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.355 -4.086 -0.806 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.959 -2.998 0.509 1.00 0.00 H new ATOM 0 HG LEU A 7 3.462 -5.613 0.854 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.465 -4.120 1.124 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.741 -3.939 -0.492 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.445 -2.709 0.759 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.082 -4.699 3.066 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.066 -3.270 2.756 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.319 -4.879 2.902 1.00 0.00 H new ATOM 127 N CYS A 8 -0.758 -4.216 -1.277 1.00 0.00 N ATOM 128 CA CYS A 8 -1.951 -3.613 -1.873 1.00 0.00 C ATOM 129 C CYS A 8 -3.248 -4.022 -1.144 1.00 0.00 C ATOM 130 O CYS A 8 -4.114 -3.180 -0.900 1.00 0.00 O ATOM 131 CB CYS A 8 -1.965 -4.004 -3.359 1.00 0.00 C ATOM 132 SG CYS A 8 -3.418 -3.518 -4.330 1.00 0.00 S ATOM 0 H CYS A 8 -0.242 -4.811 -1.925 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.911 -2.529 -1.771 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.083 -3.571 -3.831 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.862 -5.087 -3.424 1.00 0.00 H new ATOM 137 N ALA A 9 -3.373 -5.284 -0.719 1.00 0.00 N ATOM 138 CA ALA A 9 -4.531 -5.759 0.041 1.00 0.00 C ATOM 139 C ALA A 9 -4.521 -5.208 1.478 1.00 0.00 C ATOM 140 O ALA A 9 -5.545 -4.727 1.969 1.00 0.00 O ATOM 141 CB ALA A 9 -4.541 -7.293 0.007 1.00 0.00 C ATOM 0 H ALA A 9 -2.672 -6.005 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.450 -5.390 -0.415 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.398 -7.664 0.569 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.610 -7.634 -1.026 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.622 -7.673 0.454 1.00 0.00 H new ATOM 147 N ILE A 10 -3.349 -5.201 2.124 1.00 0.00 N ATOM 148 CA ILE A 10 -3.142 -4.619 3.462 1.00 0.00 C ATOM 149 C ILE A 10 -3.511 -3.128 3.473 1.00 0.00 C ATOM 150 O ILE A 10 -4.196 -2.669 4.387 1.00 0.00 O ATOM 151 CB ILE A 10 -1.676 -4.828 3.914 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.245 -6.314 3.927 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.407 -4.184 5.288 1.00 0.00 C ATOM 154 CD1 ILE A 10 -1.999 -7.223 4.907 1.00 0.00 C ATOM 0 H ILE A 10 -2.501 -5.606 1.727 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.798 -5.130 4.167 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.066 -4.325 3.163 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.367 -6.716 2.921 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.182 -6.362 4.162 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.368 -4.352 5.571 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.599 -3.113 5.232 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.063 -4.632 6.034 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.614 -8.240 4.830 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.858 -6.858 5.924 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.062 -7.218 4.664 1.00 0.00 H new ATOM 166 N ALA A 11 -3.105 -2.376 2.448 1.00 0.00 N ATOM 167 CA ALA A 11 -3.251 -0.925 2.392 1.00 0.00 C ATOM 168 C ALA A 11 -4.719 -0.465 2.382 1.00 0.00 C ATOM 169 O ALA A 11 -5.079 0.408 3.173 1.00 0.00 O ATOM 170 CB ALA A 11 -2.460 -0.424 1.183 1.00 0.00 C ATOM 0 H ALA A 11 -2.658 -2.768 1.620 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.847 -0.484 3.303 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.550 0.660 1.113 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.410 -0.695 1.297 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.855 -0.880 0.275 1.00 0.00 H new ATOM 176 N LYS A 12 -5.595 -1.086 1.576 1.00 0.00 N ATOM 177 CA LYS A 12 -7.051 -0.841 1.646 1.00 0.00 C ATOM 178 C LYS A 12 -7.661 -1.280 2.985 1.00 0.00 C ATOM 179 O LYS A 12 -8.469 -0.539 3.547 1.00 0.00 O ATOM 180 CB LYS A 12 -7.807 -1.515 0.483 1.00 0.00 C ATOM 181 CG LYS A 12 -7.745 -0.738 -0.847 1.00 0.00 C ATOM 182 CD LYS A 12 -6.610 -1.164 -1.788 1.00 0.00 C ATOM 183 CE LYS A 12 -6.777 -2.591 -2.341 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.842 -2.678 -3.376 1.00 0.00 N1+ ATOM 0 H LYS A 12 -5.322 -1.764 0.865 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.170 0.239 1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.396 -2.513 0.327 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.851 -1.641 0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.695 -0.860 -1.368 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.636 0.324 -0.627 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.557 -0.463 -2.621 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.662 -1.098 -1.255 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.831 -2.925 -2.768 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.014 -3.270 -1.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.916 -3.658 -3.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.751 -2.385 -2.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.605 -2.052 -4.172 1.00 0.00 H new ATOM 198 N LYS A 13 -7.255 -2.433 3.534 1.00 0.00 N ATOM 199 CA LYS A 13 -7.787 -2.974 4.806 1.00 0.00 C ATOM 200 C LYS A 13 -7.425 -2.118 6.031 1.00 0.00 C ATOM 201 O LYS A 13 -8.232 -2.005 6.954 1.00 0.00 O ATOM 202 CB LYS A 13 -7.328 -4.434 4.985 1.00 0.00 C ATOM 203 CG LYS A 13 -8.053 -5.379 4.008 1.00 0.00 C ATOM 204 CD LYS A 13 -7.499 -6.814 4.035 1.00 0.00 C ATOM 205 CE LYS A 13 -7.688 -7.549 5.372 1.00 0.00 C ATOM 206 NZ LYS A 13 -9.117 -7.848 5.661 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.542 -3.026 3.109 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.875 -2.943 4.740 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.252 -4.500 4.825 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.518 -4.753 6.010 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.115 -5.401 4.253 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.968 -4.982 2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.983 -7.391 3.247 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.435 -6.783 3.800 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.122 -8.480 5.354 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.277 -6.941 6.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.191 -8.343 6.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.655 -6.959 5.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.505 -8.450 4.907 1.00 0.00 H new ATOM 220 N LYS A 14 -6.247 -1.479 6.025 1.00 0.00 N ATOM 221 CA LYS A 14 -5.785 -0.513 7.047 1.00 0.00 C ATOM 222 C LYS A 14 -6.220 0.938 6.774 1.00 0.00 C ATOM 223 O LYS A 14 -6.079 1.787 7.655 1.00 0.00 O ATOM 224 CB LYS A 14 -4.250 -0.616 7.189 1.00 0.00 C ATOM 225 CG LYS A 14 -3.769 -1.661 8.212 1.00 0.00 C ATOM 226 CD LYS A 14 -4.278 -3.093 7.990 1.00 0.00 C ATOM 227 CE LYS A 14 -3.615 -4.028 9.010 1.00 0.00 C ATOM 228 NZ LYS A 14 -4.143 -5.416 8.922 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.561 -1.622 5.284 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.268 -0.783 7.986 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.824 -0.857 6.215 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.859 0.360 7.475 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.679 -1.677 8.203 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.075 -1.336 9.207 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.362 -3.127 8.098 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.048 -3.420 6.976 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.538 -4.039 8.844 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.779 -3.641 10.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.668 -6.014 9.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.167 -5.410 9.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.964 -5.796 7.971 1.00 0.00 H new ATOM 242 N GLY A 15 -6.721 1.242 5.573 1.00 0.00 N ATOM 243 CA GLY A 15 -7.010 2.614 5.122 1.00 0.00 C ATOM 244 C GLY A 15 -5.745 3.468 4.936 1.00 0.00 C ATOM 245 O GLY A 15 -5.776 4.681 5.158 1.00 0.00 O ATOM 0 H GLY A 15 -6.942 0.534 4.873 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.555 2.573 4.179 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.664 3.098 5.847 1.00 0.00 H new ATOM 249 N LYS A 16 -4.618 2.828 4.590 1.00 0.00 N ATOM 250 CA LYS A 16 -3.254 3.380 4.609 1.00 0.00 C ATOM 251 C LYS A 16 -2.516 3.068 3.297 1.00 0.00 C ATOM 252 O LYS A 16 -1.600 2.247 3.252 1.00 0.00 O ATOM 253 CB LYS A 16 -2.548 2.838 5.872 1.00 0.00 C ATOM 254 CG LYS A 16 -1.200 3.497 6.215 1.00 0.00 C ATOM 255 CD LYS A 16 -1.338 4.973 6.629 1.00 0.00 C ATOM 256 CE LYS A 16 0.008 5.594 7.029 1.00 0.00 C ATOM 257 NZ LYS A 16 0.526 5.059 8.318 1.00 0.00 N1+ ATOM 0 H LYS A 16 -4.634 1.859 4.272 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.266 4.468 4.666 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.219 2.961 6.722 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.387 1.767 5.745 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.726 2.942 7.024 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.539 3.428 5.351 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.767 5.541 5.803 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.034 5.050 7.464 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.739 5.406 6.242 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.104 6.675 7.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.410 5.547 8.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.178 5.216 9.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.709 4.040 8.222 1.00 0.00 H new ATOM 271 N CYS A 17 -2.950 3.715 2.217 1.00 0.00 N ATOM 272 CA CYS A 17 -2.373 3.612 0.873 1.00 0.00 C ATOM 273 C CYS A 17 -2.019 5.011 0.335 1.00 0.00 C ATOM 274 O CYS A 17 -2.863 5.912 0.373 1.00 0.00 O ATOM 275 CB CYS A 17 -3.389 2.911 -0.034 1.00 0.00 C ATOM 276 SG CYS A 17 -2.724 2.324 -1.604 1.00 0.00 S ATOM 0 H CYS A 17 -3.746 4.352 2.253 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.451 3.031 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.812 2.063 0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.209 3.600 -0.238 1.00 0.00 H new ATOM 281 N LYS A 18 -0.785 5.209 -0.151 1.00 0.00 N ATOM 282 CA LYS A 18 -0.282 6.524 -0.610 1.00 0.00 C ATOM 283 C LYS A 18 0.883 6.406 -1.596 1.00 0.00 C ATOM 284 O LYS A 18 1.458 5.329 -1.750 1.00 0.00 O ATOM 285 CB LYS A 18 0.107 7.396 0.607 1.00 0.00 C ATOM 286 CG LYS A 18 1.206 6.789 1.500 1.00 0.00 C ATOM 287 CD LYS A 18 1.774 7.798 2.512 1.00 0.00 C ATOM 288 CE LYS A 18 0.712 8.336 3.482 1.00 0.00 C ATOM 289 NZ LYS A 18 1.295 9.319 4.435 1.00 0.00 N1+ ATOM 0 H LYS A 18 -0.099 4.460 -0.240 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.093 7.008 -1.155 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.443 8.369 0.249 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.782 7.569 1.213 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.800 5.932 2.037 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.015 6.417 0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.572 7.322 3.082 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.222 8.633 1.973 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.093 8.807 2.918 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.270 7.508 4.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.552 9.663 5.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.046 8.861 4.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.694 10.120 3.906 1.00 0.00 H new ATOM 303 N GLY A 19 1.226 7.518 -2.250 1.00 0.00 N ATOM 304 CA GLY A 19 2.432 7.656 -3.076 1.00 0.00 C ATOM 305 C GLY A 19 2.562 6.561 -4.148 1.00 0.00 C ATOM 306 O GLY A 19 1.579 6.280 -4.846 1.00 0.00 O ATOM 0 H GLY A 19 0.662 8.367 -2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.422 8.632 -3.562 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.311 7.630 -2.431 1.00 0.00 H new ATOM 310 N PRO A 20 3.729 5.895 -4.267 1.00 0.00 N ATOM 311 CA PRO A 20 3.915 4.777 -5.188 1.00 0.00 C ATOM 312 C PRO A 20 2.905 3.643 -4.976 1.00 0.00 C ATOM 313 O PRO A 20 2.372 3.126 -5.952 1.00 0.00 O ATOM 314 CB PRO A 20 5.356 4.296 -4.974 1.00 0.00 C ATOM 315 CG PRO A 20 6.068 5.544 -4.458 1.00 0.00 C ATOM 316 CD PRO A 20 4.989 6.207 -3.608 1.00 0.00 C ATOM 0 HA PRO A 20 3.742 5.102 -6.214 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.405 3.478 -4.255 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.801 3.933 -5.900 1.00 0.00 H new ATOM 0 HG2 PRO A 20 6.952 5.294 -3.871 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.398 6.190 -5.272 1.00 0.00 H new ATOM 0 HD2 PRO A 20 5.003 5.825 -2.587 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.144 7.284 -3.547 1.00 0.00 H new ATOM 324 N LEU A 21 2.563 3.285 -3.732 1.00 0.00 N ATOM 325 CA LEU A 21 1.632 2.178 -3.470 1.00 0.00 C ATOM 326 C LEU A 21 0.210 2.481 -3.964 1.00 0.00 C ATOM 327 O LEU A 21 -0.443 1.601 -4.516 1.00 0.00 O ATOM 328 CB LEU A 21 1.651 1.810 -1.976 1.00 0.00 C ATOM 329 CG LEU A 21 0.857 0.529 -1.641 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.338 -0.704 -2.409 1.00 0.00 C ATOM 331 CD2 LEU A 21 0.996 0.224 -0.154 1.00 0.00 C ATOM 0 H LEU A 21 2.916 3.744 -2.892 1.00 0.00 H new ATOM 0 HA LEU A 21 1.972 1.315 -4.042 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.685 1.680 -1.656 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.242 2.641 -1.401 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.175 0.727 -1.929 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.736 -1.567 -2.125 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.237 -0.528 -3.480 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.384 -0.896 -2.170 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.436 -0.680 0.086 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.048 0.075 0.090 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.603 1.059 0.427 1.00 0.00 H new ATOM 343 N LYS A 22 -0.244 3.732 -3.844 1.00 0.00 N ATOM 344 CA LYS A 22 -1.523 4.213 -4.403 1.00 0.00 C ATOM 345 C LYS A 22 -1.537 4.140 -5.930 1.00 0.00 C ATOM 346 O LYS A 22 -2.538 3.709 -6.500 1.00 0.00 O ATOM 347 CB LYS A 22 -1.815 5.627 -3.869 1.00 0.00 C ATOM 348 CG LYS A 22 -3.039 6.290 -4.521 1.00 0.00 C ATOM 349 CD LYS A 22 -3.446 7.560 -3.767 1.00 0.00 C ATOM 350 CE LYS A 22 -4.652 8.212 -4.455 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.092 9.442 -3.746 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.273 4.457 -3.347 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.328 3.556 -4.073 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.972 5.574 -2.792 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.940 6.256 -4.034 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.813 6.536 -5.559 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.873 5.588 -4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.694 7.316 -2.734 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.611 8.260 -3.738 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.394 8.459 -5.485 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.477 7.500 -4.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.909 9.854 -4.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.362 9.203 -2.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.313 10.131 -3.730 1.00 0.00 H new ATOM 365 N LEU A 23 -0.426 4.481 -6.585 1.00 0.00 N ATOM 366 CA LEU A 23 -0.270 4.361 -8.040 1.00 0.00 C ATOM 367 C LEU A 23 -0.243 2.891 -8.513 1.00 0.00 C ATOM 368 O LEU A 23 -0.854 2.561 -9.530 1.00 0.00 O ATOM 369 CB LEU A 23 0.994 5.142 -8.453 1.00 0.00 C ATOM 370 CG LEU A 23 1.300 5.151 -9.963 1.00 0.00 C ATOM 371 CD1 LEU A 23 0.183 5.799 -10.784 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.591 5.929 -10.217 1.00 0.00 C ATOM 0 H LEU A 23 0.401 4.852 -6.117 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.139 4.793 -8.536 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.891 6.173 -8.114 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.850 4.718 -7.928 1.00 0.00 H new ATOM 0 HG LEU A 23 1.394 4.111 -10.274 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.450 5.779 -11.841 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.746 5.248 -10.634 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.048 6.832 -10.463 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.808 5.935 -11.285 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.474 6.954 -9.864 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.414 5.453 -9.683 1.00 0.00 H new ATOM 384 N VAL A 24 0.411 2.004 -7.758 1.00 0.00 N ATOM 385 CA VAL A 24 0.508 0.555 -8.030 1.00 0.00 C ATOM 386 C VAL A 24 -0.835 -0.156 -7.814 1.00 0.00 C ATOM 387 O VAL A 24 -1.268 -0.949 -8.650 1.00 0.00 O ATOM 388 CB VAL A 24 1.599 -0.066 -7.128 1.00 0.00 C ATOM 389 CG1 VAL A 24 1.646 -1.600 -7.162 1.00 0.00 C ATOM 390 CG2 VAL A 24 2.993 0.433 -7.524 1.00 0.00 C ATOM 0 H VAL A 24 0.907 2.278 -6.910 1.00 0.00 H new ATOM 0 HA VAL A 24 0.779 0.422 -9.077 1.00 0.00 H new ATOM 0 HB VAL A 24 1.326 0.251 -6.121 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.438 -1.954 -6.502 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.689 -2.001 -6.828 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.844 -1.935 -8.180 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.740 -0.020 -6.873 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.198 0.157 -8.558 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.034 1.518 -7.423 1.00 0.00 H new ATOM 400 N CYS A 25 -1.498 0.132 -6.692 1.00 0.00 N ATOM 401 CA CYS A 25 -2.687 -0.576 -6.211 1.00 0.00 C ATOM 402 C CYS A 25 -4.022 0.053 -6.672 1.00 0.00 C ATOM 403 O CYS A 25 -5.079 -0.575 -6.559 1.00 0.00 O ATOM 404 CB CYS A 25 -2.561 -0.609 -4.686 1.00 0.00 C ATOM 405 SG CYS A 25 -3.774 -1.593 -3.783 1.00 0.00 S ATOM 0 H CYS A 25 -1.213 0.890 -6.072 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.722 -1.578 -6.638 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.568 -0.983 -4.437 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.616 0.416 -4.320 1.00 0.00 H new ATOM 410 N LYS A 26 -3.978 1.287 -7.195 1.00 0.00 N ATOM 411 CA LYS A 26 -5.133 2.122 -7.593 1.00 0.00 C ATOM 412 C LYS A 26 -6.126 2.316 -6.444 1.00 0.00 C ATOM 413 O LYS A 26 -7.315 1.997 -6.531 1.00 0.00 O ATOM 414 CB LYS A 26 -5.730 1.642 -8.930 1.00 0.00 C ATOM 415 CG LYS A 26 -4.746 1.932 -10.075 1.00 0.00 C ATOM 416 CD LYS A 26 -4.830 3.387 -10.565 1.00 0.00 C ATOM 417 CE LYS A 26 -3.552 3.743 -11.327 1.00 0.00 C ATOM 418 NZ LYS A 26 -3.646 5.084 -11.962 1.00 0.00 N1+ ATOM 0 H LYS A 26 -3.090 1.760 -7.363 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.787 3.135 -7.798 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.941 0.574 -8.882 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.678 2.146 -9.117 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -3.730 1.722 -9.739 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.952 1.259 -10.907 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.699 3.515 -11.211 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.961 4.060 -9.718 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.703 3.723 -10.644 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.363 2.990 -12.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.762 5.291 -12.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.441 5.096 -12.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.801 5.805 -11.229 1.00 0.00 H new ATOM 432 N CYS A 27 -5.569 2.838 -5.352 1.00 0.00 N ATOM 433 CA CYS A 27 -6.274 3.157 -4.102 1.00 0.00 C ATOM 434 C CYS A 27 -7.153 4.425 -4.216 1.00 0.00 C ATOM 435 O CYS A 27 -8.243 4.450 -3.600 1.00 0.00 O ATOM 436 CB CYS A 27 -5.259 3.249 -2.951 1.00 0.00 C ATOM 437 SG CYS A 27 -4.393 1.705 -2.579 1.00 0.00 S ATOM 438 OXT CYS A 27 -6.751 5.390 -4.908 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.575 3.061 -5.308 1.00 0.00 H new ATOM 0 HA CYS A 27 -6.972 2.348 -3.888 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.521 4.013 -3.196 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.778 3.583 -2.053 1.00 0.00 H new TER 443 CYS A 27