USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 240 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+ 172:sc= -0.0496 (180deg=-0.163) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 154:sc= -0.0947 (180deg=-0.599) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -159:sc= -0.0459 (180deg=-0.52) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 59.550 0.871 -5.680 1.00 0.00 N ATOM 2 CA GLY A 1 58.665 1.949 -6.081 1.00 0.00 C ATOM 3 C GLY A 1 58.309 2.854 -4.918 1.00 0.00 C ATOM 4 O GLY A 1 57.331 3.599 -4.974 1.00 0.00 O ATOM 0 H1 GLY A 1 59.660 0.201 -6.468 1.00 0.00 H new ATOM 0 H2 GLY A 1 60.480 1.262 -5.425 1.00 0.00 H new ATOM 0 H3 GLY A 1 59.145 0.377 -4.859 1.00 0.00 H new ATOM 0 HA2 GLY A 1 59.142 2.537 -6.865 1.00 0.00 H new ATOM 0 HA3 GLY A 1 57.753 1.530 -6.507 1.00 0.00 H new ATOM 10 N ARG A 2 59.110 2.790 -3.858 1.00 0.00 N ATOM 11 CA ARG A 2 58.869 3.613 -2.678 1.00 0.00 C ATOM 12 C ARG A 2 58.995 5.093 -3.024 1.00 0.00 C ATOM 13 O ARG A 2 58.008 5.829 -3.017 1.00 0.00 O ATOM 14 CB ARG A 2 59.872 3.258 -1.578 1.00 0.00 C ATOM 15 CG ARG A 2 59.889 1.742 -1.370 1.00 0.00 C ATOM 16 CD ARG A 2 60.891 1.390 -0.268 1.00 0.00 C ATOM 17 NE ARG A 2 61.077 -0.087 -0.218 1.00 0.00 N ATOM 18 CZ ARG A 2 61.833 -0.620 0.703 1.00 0.00 C ATOM 19 NH1 ARG A 2 63.058 -0.970 0.421 1.00 0.00 N ATOM 20 NH2 ARG A 2 61.364 -0.802 1.908 1.00 0.00 N ATOM 0 H ARG A 2 59.926 2.181 -3.792 1.00 0.00 H new ATOM 0 HA ARG A 2 57.857 3.418 -2.323 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.867 3.609 -1.852 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.601 3.760 -0.649 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.894 1.390 -1.098 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.162 1.240 -2.298 1.00 0.00 H new ATOM 0 HD2 ARG A 2 61.845 1.881 -0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 2 60.532 1.755 0.694 1.00 0.00 H new ATOM 0 HE ARG A 2 60.613 -0.682 -0.904 1.00 0.00 H new ATOM 0 HH11 ARG A 2 63.425 -0.827 -0.520 1.00 0.00 H new ATOM 0 HH12 ARG A 2 63.648 -1.386 1.141 1.00 0.00 H new ATOM 0 HH21 ARG A 2 60.407 -0.528 2.130 1.00 0.00 H new ATOM 0 HH22 ARG A 2 61.955 -1.219 2.628 1.00 0.00 H new ATOM 34 N ARG A 3 60.218 5.519 -3.328 1.00 0.00 N ATOM 35 CA ARG A 3 60.476 6.912 -3.680 1.00 0.00 C ATOM 36 C ARG A 3 60.042 7.849 -2.555 1.00 0.00 C ATOM 37 O ARG A 3 60.875 8.337 -1.791 1.00 0.00 O ATOM 38 CB ARG A 3 59.738 7.276 -4.972 1.00 0.00 C ATOM 39 CG ARG A 3 60.172 8.671 -5.429 1.00 0.00 C ATOM 40 CD ARG A 3 59.518 8.995 -6.774 1.00 0.00 C ATOM 41 NE ARG A 3 60.038 10.299 -7.274 1.00 0.00 N ATOM 42 CZ ARG A 3 59.649 10.755 -8.434 1.00 0.00 C ATOM 43 NH1 ARG A 3 60.534 11.118 -9.323 1.00 0.00 N ATOM 44 NH2 ARG A 3 58.376 10.850 -8.704 1.00 0.00 N ATOM 0 H ARG A 3 61.044 4.921 -3.338 1.00 0.00 H new ATOM 0 HA ARG A 3 61.549 7.029 -3.833 1.00 0.00 H new ATOM 0 HB2 ARG A 3 59.957 6.542 -5.748 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.661 7.254 -4.807 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.885 9.414 -4.685 1.00 0.00 H new ATOM 0 HG3 ARG A 3 61.257 8.714 -5.521 1.00 0.00 H new ATOM 0 HD2 ARG A 3 59.731 8.205 -7.494 1.00 0.00 H new ATOM 0 HD3 ARG A 3 58.435 9.041 -6.663 1.00 0.00 H new ATOM 0 HE ARG A 3 60.698 10.835 -6.710 1.00 0.00 H new ATOM 0 HH11 ARG A 3 61.529 11.045 -9.111 1.00 0.00 H new ATOM 0 HH12 ARG A 3 60.230 11.474 -10.229 1.00 0.00 H new ATOM 0 HH21 ARG A 3 57.685 10.568 -8.009 1.00 0.00 H new ATOM 0 HH22 ARG A 3 58.072 11.206 -9.610 1.00 0.00 H new ATOM 58 N LYS A 4 58.736 8.102 -2.457 1.00 0.00 N ATOM 59 CA LYS A 4 58.207 8.988 -1.421 1.00 0.00 C ATOM 60 C LYS A 4 57.964 8.217 -0.128 1.00 0.00 C ATOM 61 O LYS A 4 57.139 8.613 0.695 1.00 0.00 O ATOM 62 CB LYS A 4 56.893 9.614 -1.898 1.00 0.00 C ATOM 63 CG LYS A 4 57.069 10.142 -3.323 1.00 0.00 C ATOM 64 CD LYS A 4 55.841 10.965 -3.719 1.00 0.00 C ATOM 65 CE LYS A 4 55.977 11.424 -5.172 1.00 0.00 C ATOM 66 NZ LYS A 4 54.677 11.983 -5.641 1.00 0.00 N ATOM 0 H LYS A 4 58.030 7.708 -3.079 1.00 0.00 H new ATOM 0 HA LYS A 4 58.939 9.773 -1.229 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.093 8.874 -1.869 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.601 10.425 -1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.967 10.756 -3.386 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.202 9.311 -4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 4 54.937 10.368 -3.599 1.00 0.00 H new ATOM 0 HD3 LYS A 4 55.743 11.829 -3.062 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.760 12.178 -5.255 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.273 10.586 -5.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 54.769 12.295 -6.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 53.941 11.251 -5.577 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 54.412 12.793 -5.045 1.00 0.00 H new ATOM 80 N ARG A 5 58.683 7.112 0.044 1.00 0.00 N ATOM 81 CA ARG A 5 58.528 6.294 1.243 1.00 0.00 C ATOM 82 C ARG A 5 57.049 5.985 1.484 1.00 0.00 C ATOM 83 O ARG A 5 56.384 5.400 0.629 1.00 0.00 O ATOM 84 CB ARG A 5 59.118 7.027 2.454 1.00 0.00 C ATOM 85 CG ARG A 5 60.619 7.238 2.246 1.00 0.00 C ATOM 86 CD ARG A 5 61.228 7.846 3.511 1.00 0.00 C ATOM 87 NE ARG A 5 60.614 9.179 3.768 1.00 0.00 N ATOM 88 CZ ARG A 5 61.084 9.943 4.716 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.465 11.050 5.028 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.171 9.601 5.353 1.00 0.00 N ATOM 0 H ARG A 5 59.372 6.765 -0.623 1.00 0.00 H new ATOM 0 HA ARG A 5 59.062 5.355 1.102 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.621 7.988 2.588 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.944 6.449 3.362 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.102 6.288 2.017 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.790 7.896 1.394 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.059 7.186 4.362 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.307 7.947 3.395 1.00 0.00 H new ATOM 0 HE ARG A 5 59.826 9.495 3.203 1.00 0.00 H new ATOM 0 HH11 ARG A 5 59.615 11.317 4.531 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.831 11.648 5.769 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.654 8.736 5.110 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.538 10.199 6.094 1.00 0.00 H new ATOM 104 N LYS A 6 56.536 6.387 2.648 1.00 0.00 N ATOM 105 CA LYS A 6 55.129 6.158 2.994 1.00 0.00 C ATOM 106 C LYS A 6 54.316 7.427 2.748 1.00 0.00 C ATOM 107 O LYS A 6 53.838 8.061 3.689 1.00 0.00 O ATOM 108 CB LYS A 6 55.014 5.751 4.469 1.00 0.00 C ATOM 109 CG LYS A 6 56.089 4.713 4.815 1.00 0.00 C ATOM 110 CD LYS A 6 55.940 3.480 3.912 1.00 0.00 C ATOM 111 CE LYS A 6 56.747 2.315 4.494 1.00 0.00 C ATOM 112 NZ LYS A 6 56.110 1.853 5.759 1.00 0.00 N ATOM 0 H LYS A 6 57.072 6.872 3.368 1.00 0.00 H new ATOM 0 HA LYS A 6 54.738 5.356 2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.126 6.628 5.106 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.024 5.339 4.665 1.00 0.00 H new ATOM 0 HG2 LYS A 6 57.080 5.148 4.689 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.000 4.420 5.861 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.889 3.202 3.830 1.00 0.00 H new ATOM 0 HD3 LYS A 6 56.289 3.710 2.905 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.792 1.496 3.777 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.773 2.629 4.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.346 0.853 5.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.460 2.425 6.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 55.078 1.957 5.686 1.00 0.00 H new ATOM 126 N TRP A 7 54.169 7.797 1.477 1.00 0.00 N ATOM 127 CA TRP A 7 53.417 8.997 1.122 1.00 0.00 C ATOM 128 C TRP A 7 53.038 8.981 -0.357 1.00 0.00 C ATOM 129 O TRP A 7 52.469 9.944 -0.871 1.00 0.00 O ATOM 130 CB TRP A 7 54.257 10.241 1.422 1.00 0.00 C ATOM 131 CG TRP A 7 53.419 11.468 1.249 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.455 12.286 0.170 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.430 12.029 2.158 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.550 13.317 0.357 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.892 13.207 1.565 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.947 11.638 3.433 1.00 0.00 C ATOM 137 CZ2 TRP A 7 50.906 13.972 2.214 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.955 12.405 4.090 1.00 0.00 C ATOM 139 CH2 TRP A 7 50.437 13.569 3.480 1.00 0.00 C ATOM 0 H TRP A 7 54.557 7.288 0.683 1.00 0.00 H new ATOM 0 HA TRP A 7 52.503 9.019 1.715 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.644 10.194 2.440 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.118 10.280 0.755 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.087 12.155 -0.696 1.00 0.00 H new ATOM 0 HE1 TRP A 7 52.389 14.066 -0.316 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.339 10.749 3.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 50.511 14.861 1.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 50.593 12.099 5.061 1.00 0.00 H new ATOM 0 HH2 TRP A 7 49.680 14.151 3.985 1.00 0.00 H new ATOM 150 N LEU A 8 53.359 7.882 -1.037 1.00 0.00 N ATOM 151 CA LEU A 8 53.048 7.751 -2.462 1.00 0.00 C ATOM 152 C LEU A 8 51.603 8.186 -2.736 1.00 0.00 C ATOM 153 O LEU A 8 51.363 9.230 -3.342 1.00 0.00 O ATOM 154 CB LEU A 8 53.273 6.285 -2.946 1.00 0.00 C ATOM 155 CG LEU A 8 54.236 5.530 -1.995 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.454 4.938 -0.804 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.927 4.386 -2.755 1.00 0.00 C ATOM 0 H LEU A 8 53.831 7.074 -0.630 1.00 0.00 H new ATOM 0 HA LEU A 8 53.721 8.403 -3.019 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.318 5.762 -2.992 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.683 6.290 -3.956 1.00 0.00 H new ATOM 0 HG LEU A 8 54.982 6.234 -1.626 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.142 4.410 -0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.967 5.742 -0.253 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.700 4.243 -1.173 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.603 3.858 -2.082 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.175 3.693 -3.131 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.494 4.795 -3.591 1.00 0.00 H new ATOM 169 N ARG A 9 50.653 7.373 -2.286 1.00 0.00 N ATOM 170 CA ARG A 9 49.239 7.672 -2.484 1.00 0.00 C ATOM 171 C ARG A 9 48.381 6.739 -1.636 1.00 0.00 C ATOM 172 O ARG A 9 47.188 6.575 -1.892 1.00 0.00 O ATOM 173 CB ARG A 9 48.869 7.537 -3.974 1.00 0.00 C ATOM 174 CG ARG A 9 49.607 6.344 -4.602 1.00 0.00 C ATOM 175 CD ARG A 9 49.272 5.051 -3.848 1.00 0.00 C ATOM 176 NE ARG A 9 49.619 3.880 -4.702 1.00 0.00 N ATOM 177 CZ ARG A 9 50.867 3.618 -4.975 1.00 0.00 C ATOM 178 NH1 ARG A 9 51.568 2.868 -4.167 1.00 0.00 N ATOM 179 NH2 ARG A 9 51.416 4.103 -6.054 1.00 0.00 N ATOM 0 H ARG A 9 50.835 6.504 -1.783 1.00 0.00 H new ATOM 0 HA ARG A 9 49.050 8.699 -2.172 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.792 7.402 -4.077 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.128 8.453 -4.504 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.325 6.245 -5.650 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.683 6.519 -4.576 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.826 5.009 -2.910 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.212 5.029 -3.593 1.00 0.00 H new ATOM 0 HE ARG A 9 48.880 3.283 -5.073 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.139 2.488 -3.323 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.544 2.663 -4.380 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.869 4.688 -6.686 1.00 0.00 H new ATOM 0 HH22 ARG A 9 52.392 3.897 -6.266 1.00 0.00 H new ATOM 193 N ARG A 10 48.999 6.132 -0.622 1.00 0.00 N ATOM 194 CA ARG A 10 48.285 5.215 0.269 1.00 0.00 C ATOM 195 C ARG A 10 46.902 5.777 0.614 1.00 0.00 C ATOM 196 O ARG A 10 45.926 5.517 -0.091 1.00 0.00 O ATOM 197 CB ARG A 10 49.113 4.977 1.555 1.00 0.00 C ATOM 198 CG ARG A 10 49.951 6.225 1.876 1.00 0.00 C ATOM 199 CD ARG A 10 50.469 6.145 3.314 1.00 0.00 C ATOM 200 NE ARG A 10 51.149 4.835 3.522 1.00 0.00 N ATOM 201 CZ ARG A 10 51.523 4.476 4.720 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.139 5.168 5.758 1.00 0.00 N ATOM 203 NH2 ARG A 10 52.281 3.426 4.880 1.00 0.00 N ATOM 0 H ARG A 10 49.986 6.257 -0.398 1.00 0.00 H new ATOM 0 HA ARG A 10 48.149 4.261 -0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.449 4.750 2.389 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.766 4.114 1.423 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.788 6.301 1.182 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.347 7.123 1.747 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.163 6.963 3.508 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.643 6.254 4.017 1.00 0.00 H new ATOM 0 HE ARG A 10 51.322 4.219 2.728 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.547 5.989 5.633 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.431 4.888 6.694 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.581 2.886 4.069 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.573 3.146 5.816 1.00 0.00 H new ATOM 217 N ILE A 11 46.826 6.558 1.688 1.00 0.00 N ATOM 218 CA ILE A 11 45.561 7.157 2.094 1.00 0.00 C ATOM 219 C ILE A 11 45.274 8.395 1.250 1.00 0.00 C ATOM 220 O ILE A 11 44.139 8.867 1.191 1.00 0.00 O ATOM 221 CB ILE A 11 45.588 7.566 3.585 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.858 8.405 3.875 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.583 6.299 4.453 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.674 9.224 5.160 1.00 0.00 C ATOM 0 H ILE A 11 47.618 6.789 2.287 1.00 0.00 H new ATOM 0 HA ILE A 11 44.780 6.412 1.946 1.00 0.00 H new ATOM 0 HB ILE A 11 44.710 8.168 3.818 1.00 0.00 H new ATOM 0 HG12 ILE A 11 47.721 7.747 3.975 1.00 0.00 H new ATOM 0 HG13 ILE A 11 47.061 9.072 3.037 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.602 6.579 5.506 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.682 5.721 4.248 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.461 5.696 4.222 1.00 0.00 H new ATOM 0 HD11 ILE A 11 47.574 9.808 5.351 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.823 9.895 5.045 1.00 0.00 H new ATOM 0 HD13 ILE A 11 46.494 8.551 5.998 1.00 0.00 H new ATOM 236 N GLY A 12 46.311 8.911 0.593 1.00 0.00 N ATOM 237 CA GLY A 12 46.147 10.084 -0.246 1.00 0.00 C ATOM 238 C GLY A 12 45.115 9.837 -1.316 1.00 0.00 C ATOM 239 O GLY A 12 44.272 10.690 -1.594 1.00 0.00 O ATOM 0 H GLY A 12 47.260 8.538 0.627 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.847 10.935 0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.100 10.343 -0.707 1.00 0.00 H new ATOM 243 N LYS A 13 45.161 8.647 -1.902 1.00 0.00 N ATOM 244 CA LYS A 13 44.197 8.272 -2.929 1.00 0.00 C ATOM 245 C LYS A 13 42.781 8.585 -2.445 1.00 0.00 C ATOM 246 O LYS A 13 41.833 8.628 -3.229 1.00 0.00 O ATOM 247 CB LYS A 13 44.325 6.776 -3.223 1.00 0.00 C ATOM 248 CG LYS A 13 43.295 6.359 -4.277 1.00 0.00 C ATOM 249 CD LYS A 13 43.598 4.933 -4.753 1.00 0.00 C ATOM 250 CE LYS A 13 43.542 3.957 -3.568 1.00 0.00 C ATOM 251 NZ LYS A 13 43.329 2.573 -4.082 1.00 0.00 N ATOM 0 H LYS A 13 45.852 7.928 -1.685 1.00 0.00 H new ATOM 0 HA LYS A 13 44.396 8.838 -3.839 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.331 6.551 -3.577 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.174 6.203 -2.308 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.290 6.408 -3.858 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.323 7.049 -5.121 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.877 4.635 -5.514 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.584 4.898 -5.217 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.469 4.007 -2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.734 4.235 -2.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.290 1.908 -3.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.434 2.533 -4.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.114 2.312 -4.712 1.00 0.00 H new ATOM 265 N GLY A 14 42.655 8.803 -1.132 1.00 0.00 N ATOM 266 CA GLY A 14 41.373 9.111 -0.514 1.00 0.00 C ATOM 267 C GLY A 14 41.196 10.596 -0.245 1.00 0.00 C ATOM 268 O GLY A 14 40.135 11.155 -0.523 1.00 0.00 O ATOM 0 H GLY A 14 43.436 8.770 -0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.569 8.765 -1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.285 8.563 0.424 1.00 0.00 H new ATOM 272 N VAL A 15 42.231 11.247 0.311 1.00 0.00 N ATOM 273 CA VAL A 15 42.151 12.684 0.622 1.00 0.00 C ATOM 274 C VAL A 15 42.896 13.514 -0.427 1.00 0.00 C ATOM 275 O VAL A 15 42.425 14.576 -0.831 1.00 0.00 O ATOM 276 CB VAL A 15 42.736 12.976 2.026 1.00 0.00 C ATOM 277 CG1 VAL A 15 44.143 12.389 2.144 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.786 14.490 2.272 1.00 0.00 C ATOM 0 H VAL A 15 43.120 10.809 0.551 1.00 0.00 H new ATOM 0 HA VAL A 15 41.098 12.965 0.610 1.00 0.00 H new ATOM 0 HB VAL A 15 42.093 12.513 2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 15 44.544 12.601 3.135 1.00 0.00 H new ATOM 0 HG12 VAL A 15 44.101 11.310 1.992 1.00 0.00 H new ATOM 0 HG13 VAL A 15 44.789 12.837 1.389 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.199 14.684 3.262 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.416 14.961 1.517 1.00 0.00 H new ATOM 0 HG23 VAL A 15 41.779 14.902 2.212 1.00 0.00 H new ATOM 288 N LYS A 16 44.052 13.029 -0.864 1.00 0.00 N ATOM 289 CA LYS A 16 44.835 13.748 -1.863 1.00 0.00 C ATOM 290 C LYS A 16 43.979 14.061 -3.087 1.00 0.00 C ATOM 291 O LYS A 16 43.752 15.225 -3.417 1.00 0.00 O ATOM 292 CB LYS A 16 46.047 12.911 -2.283 1.00 0.00 C ATOM 293 CG LYS A 16 47.019 13.775 -3.092 1.00 0.00 C ATOM 294 CD LYS A 16 48.126 12.892 -3.670 1.00 0.00 C ATOM 295 CE LYS A 16 49.092 13.752 -4.487 1.00 0.00 C ATOM 296 NZ LYS A 16 48.378 14.316 -5.667 1.00 0.00 N ATOM 0 H LYS A 16 44.465 12.152 -0.547 1.00 0.00 H new ATOM 0 HA LYS A 16 45.179 14.684 -1.424 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.548 12.512 -1.401 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.722 12.058 -2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.487 14.283 -3.896 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.450 14.548 -2.456 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.662 12.389 -2.865 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.694 12.114 -4.299 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.490 14.558 -3.870 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.941 13.153 -4.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.070 14.589 -6.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 47.731 13.600 -6.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 47.833 15.153 -5.376 1.00 0.00 H new ATOM 310 N ILE A 17 43.511 13.012 -3.757 1.00 0.00 N ATOM 311 CA ILE A 17 42.680 13.177 -4.948 1.00 0.00 C ATOM 312 C ILE A 17 41.261 13.598 -4.547 1.00 0.00 C ATOM 313 O ILE A 17 40.345 13.608 -5.369 1.00 0.00 O ATOM 314 CB ILE A 17 42.641 11.850 -5.759 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.192 12.118 -7.209 1.00 0.00 C ATOM 316 CG2 ILE A 17 41.690 10.841 -5.096 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.325 10.838 -8.040 1.00 0.00 C ATOM 0 H ILE A 17 43.691 12.042 -3.498 1.00 0.00 H new ATOM 0 HA ILE A 17 43.111 13.958 -5.575 1.00 0.00 H new ATOM 0 HB ILE A 17 43.646 11.429 -5.773 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.159 12.464 -7.221 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.799 12.911 -7.646 1.00 0.00 H new ATOM 0 HG21 ILE A 17 41.675 9.919 -5.677 1.00 0.00 H new ATOM 0 HG22 ILE A 17 42.034 10.627 -4.084 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.685 11.261 -5.056 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.006 11.034 -9.064 1.00 0.00 H new ATOM 0 HD12 ILE A 17 43.365 10.511 -8.040 1.00 0.00 H new ATOM 0 HD13 ILE A 17 41.699 10.057 -7.608 1.00 0.00 H new ATOM 329 N ILE A 18 41.090 13.945 -3.276 1.00 0.00 N ATOM 330 CA ILE A 18 39.783 14.361 -2.776 1.00 0.00 C ATOM 331 C ILE A 18 38.765 13.238 -2.961 1.00 0.00 C ATOM 332 O ILE A 18 38.228 13.048 -4.052 1.00 0.00 O ATOM 333 CB ILE A 18 39.281 15.620 -3.514 1.00 0.00 C ATOM 334 CG1 ILE A 18 40.423 16.643 -3.600 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.095 16.232 -2.756 1.00 0.00 C ATOM 336 CD1 ILE A 18 39.933 17.925 -4.284 1.00 0.00 C ATOM 0 H ILE A 18 41.833 13.947 -2.577 1.00 0.00 H new ATOM 0 HA ILE A 18 39.892 14.591 -1.716 1.00 0.00 H new ATOM 0 HB ILE A 18 38.956 15.347 -4.518 1.00 0.00 H new ATOM 0 HG12 ILE A 18 40.791 16.873 -2.600 1.00 0.00 H new ATOM 0 HG13 ILE A 18 41.259 16.221 -4.158 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.746 17.120 -3.283 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.286 15.504 -2.697 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.410 16.507 -1.749 1.00 0.00 H new ATOM 0 HD11 ILE A 18 40.751 18.643 -4.339 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.587 17.691 -5.291 1.00 0.00 H new ATOM 0 HD13 ILE A 18 39.112 18.354 -3.709 1.00 0.00 H new ATOM 348 N GLY A 19 38.510 12.495 -1.889 1.00 0.00 N ATOM 349 CA GLY A 19 37.565 11.394 -1.942 1.00 0.00 C ATOM 350 C GLY A 19 36.128 11.875 -1.990 1.00 0.00 C ATOM 351 O GLY A 19 35.637 12.491 -1.042 1.00 0.00 O ATOM 0 H GLY A 19 38.945 12.637 -0.977 1.00 0.00 H new ATOM 0 HA2 GLY A 19 37.771 10.782 -2.820 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.704 10.756 -1.069 1.00 0.00 H new ATOM 355 N GLY A 20 35.450 11.589 -3.097 1.00 0.00 N ATOM 356 CA GLY A 20 34.064 11.993 -3.259 1.00 0.00 C ATOM 357 C GLY A 20 33.122 11.101 -2.476 1.00 0.00 C ATOM 358 O GLY A 20 31.929 11.385 -2.367 1.00 0.00 O ATOM 0 H GLY A 20 35.839 11.081 -3.891 1.00 0.00 H new ATOM 0 HA2 GLY A 20 33.945 13.025 -2.929 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.798 11.964 -4.316 1.00 0.00 H new ATOM 362 N ALA A 21 33.662 10.017 -1.928 1.00 0.00 N ATOM 363 CA ALA A 21 32.858 9.082 -1.148 1.00 0.00 C ATOM 364 C ALA A 21 32.530 9.672 0.220 1.00 0.00 C ATOM 365 O ALA A 21 32.083 8.964 1.122 1.00 0.00 O ATOM 366 CB ALA A 21 33.610 7.770 -0.980 1.00 0.00 C ATOM 0 H ALA A 21 34.647 9.765 -2.009 1.00 0.00 H new ATOM 0 HA ALA A 21 31.925 8.896 -1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 21 33.005 7.076 -0.397 1.00 0.00 H new ATOM 0 HB2 ALA A 21 33.813 7.339 -1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 21 34.551 7.954 -0.462 1.00 0.00 H new ATOM 372 N ALA A 22 32.756 10.974 0.364 1.00 0.00 N ATOM 373 CA ALA A 22 32.483 11.658 1.623 1.00 0.00 C ATOM 374 C ALA A 22 32.411 13.165 1.400 1.00 0.00 C ATOM 375 O ALA A 22 31.422 13.808 1.752 1.00 0.00 O ATOM 376 CB ALA A 22 33.574 11.334 2.633 1.00 0.00 C ATOM 0 H ALA A 22 33.126 11.575 -0.373 1.00 0.00 H new ATOM 0 HA ALA A 22 31.523 11.315 2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.365 11.847 3.572 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.602 10.258 2.806 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.538 11.664 2.246 1.00 0.00 H new ATOM 382 N LEU A 23 33.467 13.723 0.811 1.00 0.00 N ATOM 383 CA LEU A 23 33.517 15.158 0.540 1.00 0.00 C ATOM 384 C LEU A 23 32.713 15.493 -0.715 1.00 0.00 C ATOM 385 O LEU A 23 33.246 16.051 -1.674 1.00 0.00 O ATOM 386 CB LEU A 23 34.974 15.604 0.358 1.00 0.00 C ATOM 387 CG LEU A 23 35.860 14.940 1.418 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.291 15.469 1.281 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.326 15.261 2.822 1.00 0.00 C ATOM 0 H LEU A 23 34.295 13.207 0.514 1.00 0.00 H new ATOM 0 HA LEU A 23 33.081 15.688 1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.323 15.337 -0.639 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.044 16.689 0.440 1.00 0.00 H new ATOM 0 HG LEU A 23 35.851 13.860 1.272 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.926 15.000 2.033 1.00 0.00 H new ATOM 0 HD12 LEU A 23 37.672 15.235 0.287 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.295 16.549 1.426 1.00 0.00 H new ATOM 0 HD21 LEU A 23 35.961 14.786 3.570 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.330 16.340 2.975 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.307 14.885 2.919 1.00 0.00 H new ATOM 401 N ASP A 24 31.430 15.146 -0.701 1.00 0.00 N ATOM 402 CA ASP A 24 30.566 15.414 -1.846 1.00 0.00 C ATOM 403 C ASP A 24 29.099 15.228 -1.470 1.00 0.00 C ATOM 404 O ASP A 24 28.206 15.455 -2.285 1.00 0.00 O ATOM 405 CB ASP A 24 30.921 14.477 -3.001 1.00 0.00 C ATOM 406 CG ASP A 24 30.063 14.820 -4.219 1.00 0.00 C ATOM 407 OD1 ASP A 24 29.854 13.940 -5.039 1.00 0.00 O ATOM 408 OD2 ASP A 24 29.627 15.956 -4.313 1.00 0.00 O ATOM 0 H ASP A 24 30.969 14.683 0.082 1.00 0.00 H new ATOM 0 HA ASP A 24 30.720 16.447 -2.156 1.00 0.00 H new ATOM 0 HB2 ASP A 24 31.978 14.573 -3.249 1.00 0.00 H new ATOM 0 HB3 ASP A 24 30.755 13.441 -2.707 1.00 0.00 H new ATOM 413 N HIS A 25 28.857 14.814 -0.230 1.00 0.00 N ATOM 414 CA HIS A 25 27.493 14.602 0.240 1.00 0.00 C ATOM 415 C HIS A 25 26.777 15.936 0.423 1.00 0.00 C ATOM 416 O HIS A 25 25.613 16.084 0.049 1.00 0.00 O ATOM 417 CB HIS A 25 27.508 13.841 1.567 1.00 0.00 C ATOM 418 CG HIS A 25 26.095 13.579 2.011 1.00 0.00 C ATOM 419 ND1 HIS A 25 25.348 12.525 1.510 1.00 0.00 N ATOM 420 CD2 HIS A 25 25.280 14.224 2.908 1.00 0.00 C ATOM 421 CE1 HIS A 25 24.141 12.566 2.102 1.00 0.00 C ATOM 422 NE2 HIS A 25 24.046 13.583 2.963 1.00 0.00 N ATOM 0 H HIS A 25 29.581 14.620 0.462 1.00 0.00 H new ATOM 0 HA HIS A 25 26.959 14.015 -0.507 1.00 0.00 H new ATOM 0 HB2 HIS A 25 28.045 12.899 1.452 1.00 0.00 H new ATOM 0 HB3 HIS A 25 28.037 14.420 2.324 1.00 0.00 H new ATOM 0 HD2 HIS A 25 25.555 15.096 3.483 1.00 0.00 H new ATOM 0 HE1 HIS A 25 23.346 11.862 1.905 1.00 0.00 H new ATOM 0 HE2 HIS A 25 23.242 13.835 3.537 1.00 0.00 H new ATOM 430 N LEU A 26 27.481 16.906 1.001 1.00 0.00 N ATOM 431 CA LEU A 26 26.903 18.225 1.230 1.00 0.00 C ATOM 432 C LEU A 26 25.544 18.106 1.918 1.00 0.00 C ATOM 433 O LEU A 26 25.397 18.461 3.088 1.00 0.00 O ATOM 434 CB LEU A 26 26.748 18.968 -0.105 1.00 0.00 C ATOM 435 CG LEU A 26 27.996 18.755 -0.967 1.00 0.00 C ATOM 436 CD1 LEU A 26 27.868 19.582 -2.251 1.00 0.00 C ATOM 437 CD2 LEU A 26 29.248 19.195 -0.195 1.00 0.00 C ATOM 0 H LEU A 26 28.445 16.804 1.317 1.00 0.00 H new ATOM 0 HA LEU A 26 27.573 18.788 1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 26 25.865 18.607 -0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.598 20.032 0.076 1.00 0.00 H new ATOM 0 HG LEU A 26 28.087 17.698 -1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 26 28.754 19.434 -2.869 1.00 0.00 H new ATOM 0 HD12 LEU A 26 26.984 19.263 -2.803 1.00 0.00 H new ATOM 0 HD13 LEU A 26 27.775 20.638 -1.996 1.00 0.00 H new ATOM 0 HD21 LEU A 26 30.131 19.040 -0.815 1.00 0.00 H new ATOM 0 HD22 LEU A 26 29.165 20.251 0.061 1.00 0.00 H new ATOM 0 HD23 LEU A 26 29.338 18.606 0.718 1.00 0.00 H new TER 449 LEU A 26