USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -155:sc= -0.112 (180deg=-0.695) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 59.403 2.595 5.388 1.00 0.00 N ATOM 2 CA GLY A 1 60.242 3.365 4.490 1.00 0.00 C ATOM 3 C GLY A 1 59.872 3.143 3.037 1.00 0.00 C ATOM 4 O GLY A 1 60.721 2.798 2.215 1.00 0.00 O ATOM 0 H1 GLY A 1 59.689 2.776 6.371 1.00 0.00 H new ATOM 0 H2 GLY A 1 58.409 2.874 5.260 1.00 0.00 H new ATOM 0 H3 GLY A 1 59.508 1.582 5.178 1.00 0.00 H new ATOM 0 HA2 GLY A 1 60.152 4.425 4.729 1.00 0.00 H new ATOM 0 HA3 GLY A 1 61.286 3.091 4.644 1.00 0.00 H new ATOM 10 N ARG A 2 58.596 3.341 2.720 1.00 0.00 N ATOM 11 CA ARG A 2 58.120 3.157 1.353 1.00 0.00 C ATOM 12 C ARG A 2 58.593 4.300 0.460 1.00 0.00 C ATOM 13 O ARG A 2 57.867 5.268 0.234 1.00 0.00 O ATOM 14 CB ARG A 2 56.589 3.087 1.336 1.00 0.00 C ATOM 15 CG ARG A 2 56.096 2.165 2.458 1.00 0.00 C ATOM 16 CD ARG A 2 56.701 0.765 2.294 1.00 0.00 C ATOM 17 NE ARG A 2 55.909 -0.212 3.094 1.00 0.00 N ATOM 18 CZ ARG A 2 54.721 -0.573 2.694 1.00 0.00 C ATOM 19 NH1 ARG A 2 54.593 -1.448 1.734 1.00 0.00 N ATOM 20 NH2 ARG A 2 53.660 -0.061 3.255 1.00 0.00 N ATOM 0 H ARG A 2 57.878 3.627 3.385 1.00 0.00 H new ATOM 0 HA ARG A 2 58.529 2.222 0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 2 56.169 4.085 1.463 1.00 0.00 H new ATOM 0 HB3 ARG A 2 56.244 2.716 0.371 1.00 0.00 H new ATOM 0 HG2 ARG A 2 56.374 2.578 3.427 1.00 0.00 H new ATOM 0 HG3 ARG A 2 55.008 2.104 2.438 1.00 0.00 H new ATOM 0 HD2 ARG A 2 56.700 0.477 1.243 1.00 0.00 H new ATOM 0 HD3 ARG A 2 57.740 0.765 2.624 1.00 0.00 H new ATOM 0 HE ARG A 2 56.296 -0.599 3.955 1.00 0.00 H new ATOM 0 HH11 ARG A 2 55.422 -1.850 1.296 1.00 0.00 H new ATOM 0 HH12 ARG A 2 53.664 -1.730 1.422 1.00 0.00 H new ATOM 0 HH21 ARG A 2 53.759 0.622 4.006 1.00 0.00 H new ATOM 0 HH22 ARG A 2 52.731 -0.343 2.942 1.00 0.00 H new ATOM 34 N ARG A 3 59.814 4.177 -0.049 1.00 0.00 N ATOM 35 CA ARG A 3 60.379 5.201 -0.922 1.00 0.00 C ATOM 36 C ARG A 3 60.280 6.581 -0.278 1.00 0.00 C ATOM 37 O ARG A 3 61.162 6.989 0.477 1.00 0.00 O ATOM 38 CB ARG A 3 59.642 5.208 -2.263 1.00 0.00 C ATOM 39 CG ARG A 3 59.946 3.914 -3.020 1.00 0.00 C ATOM 40 CD ARG A 3 59.084 3.846 -4.282 1.00 0.00 C ATOM 41 NE ARG A 3 59.139 5.155 -4.992 1.00 0.00 N ATOM 42 CZ ARG A 3 60.209 5.492 -5.660 1.00 0.00 C ATOM 43 NH1 ARG A 3 60.688 6.702 -5.559 1.00 0.00 N ATOM 44 NH2 ARG A 3 60.800 4.618 -6.430 1.00 0.00 N ATOM 0 H ARG A 3 60.429 3.383 0.126 1.00 0.00 H new ATOM 0 HA ARG A 3 61.431 4.967 -1.084 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.568 5.302 -2.099 1.00 0.00 H new ATOM 0 HB3 ARG A 3 59.951 6.069 -2.855 1.00 0.00 H new ATOM 0 HG2 ARG A 3 61.002 3.875 -3.286 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.746 3.052 -2.383 1.00 0.00 H new ATOM 0 HD2 ARG A 3 59.440 3.050 -4.936 1.00 0.00 H new ATOM 0 HD3 ARG A 3 58.054 3.606 -4.019 1.00 0.00 H new ATOM 0 HE ARG A 3 58.340 5.788 -4.956 1.00 0.00 H new ATOM 0 HH11 ARG A 3 60.226 7.385 -4.958 1.00 0.00 H new ATOM 0 HH12 ARG A 3 61.524 6.965 -6.081 1.00 0.00 H new ATOM 0 HH21 ARG A 3 60.426 3.673 -6.509 1.00 0.00 H new ATOM 0 HH22 ARG A 3 61.636 4.881 -6.952 1.00 0.00 H new ATOM 58 N LYS A 4 59.202 7.299 -0.588 1.00 0.00 N ATOM 59 CA LYS A 4 59.000 8.638 -0.041 1.00 0.00 C ATOM 60 C LYS A 4 58.527 8.569 1.409 1.00 0.00 C ATOM 61 O LYS A 4 57.844 9.472 1.890 1.00 0.00 O ATOM 62 CB LYS A 4 57.969 9.391 -0.883 1.00 0.00 C ATOM 63 CG LYS A 4 58.354 9.297 -2.361 1.00 0.00 C ATOM 64 CD LYS A 4 57.403 10.159 -3.194 1.00 0.00 C ATOM 65 CE LYS A 4 57.626 9.874 -4.681 1.00 0.00 C ATOM 66 NZ LYS A 4 56.891 10.883 -5.496 1.00 0.00 N ATOM 0 H LYS A 4 58.460 6.978 -1.211 1.00 0.00 H new ATOM 0 HA LYS A 4 59.953 9.167 -0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.977 8.968 -0.727 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.923 10.435 -0.573 1.00 0.00 H new ATOM 0 HG2 LYS A 4 59.382 9.631 -2.502 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.308 8.260 -2.694 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.369 9.945 -2.923 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.575 11.215 -2.985 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.690 9.909 -4.913 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.279 8.870 -4.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.042 10.690 -6.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 55.875 10.829 -5.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 57.243 11.835 -5.269 1.00 0.00 H new ATOM 80 N ARG A 5 58.897 7.495 2.099 1.00 0.00 N ATOM 81 CA ARG A 5 58.506 7.325 3.494 1.00 0.00 C ATOM 82 C ARG A 5 57.000 7.522 3.657 1.00 0.00 C ATOM 83 O ARG A 5 56.556 8.431 4.358 1.00 0.00 O ATOM 84 CB ARG A 5 59.259 8.329 4.379 1.00 0.00 C ATOM 85 CG ARG A 5 60.726 8.420 3.940 1.00 0.00 C ATOM 86 CD ARG A 5 61.384 7.040 4.022 1.00 0.00 C ATOM 87 NE ARG A 5 62.863 7.192 3.938 1.00 0.00 N ATOM 88 CZ ARG A 5 63.616 6.147 3.723 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.493 5.088 4.476 1.00 0.00 N ATOM 90 NH2 ARG A 5 64.492 6.161 2.756 1.00 0.00 N ATOM 0 H ARG A 5 59.462 6.735 1.719 1.00 0.00 H new ATOM 0 HA ARG A 5 58.762 6.311 3.802 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.789 9.310 4.311 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.202 8.020 5.423 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.786 8.801 2.920 1.00 0.00 H new ATOM 0 HG3 ARG A 5 61.261 9.125 4.576 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.110 6.549 4.956 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.026 6.405 3.211 1.00 0.00 H new ATOM 0 HE ARG A 5 63.288 8.113 4.048 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.809 5.077 5.232 1.00 0.00 H new ATOM 0 HH12 ARG A 5 64.081 4.272 4.308 1.00 0.00 H new ATOM 0 HH21 ARG A 5 64.589 6.989 2.168 1.00 0.00 H new ATOM 0 HH22 ARG A 5 65.080 5.344 2.589 1.00 0.00 H new ATOM 104 N LYS A 6 56.220 6.668 3.004 1.00 0.00 N ATOM 105 CA LYS A 6 54.767 6.763 3.085 1.00 0.00 C ATOM 106 C LYS A 6 54.308 8.179 2.754 1.00 0.00 C ATOM 107 O LYS A 6 54.057 8.986 3.650 1.00 0.00 O ATOM 108 CB LYS A 6 54.298 6.388 4.493 1.00 0.00 C ATOM 109 CG LYS A 6 54.695 4.935 4.794 1.00 0.00 C ATOM 110 CD LYS A 6 54.160 4.501 6.179 1.00 0.00 C ATOM 111 CE LYS A 6 55.138 4.916 7.287 1.00 0.00 C ATOM 112 NZ LYS A 6 56.407 4.146 7.143 1.00 0.00 N ATOM 0 H LYS A 6 56.565 5.908 2.417 1.00 0.00 H new ATOM 0 HA LYS A 6 54.333 6.072 2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.745 7.058 5.227 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.217 6.505 4.571 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.298 4.276 4.022 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.780 4.836 4.770 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.185 4.955 6.357 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.017 3.421 6.198 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.340 5.985 7.227 1.00 0.00 H new ATOM 0 HE3 LYS A 6 54.696 4.730 8.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.884 4.086 8.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 56.194 3.187 6.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 57.029 4.627 6.462 1.00 0.00 H new ATOM 126 N TRP A 7 54.200 8.476 1.463 1.00 0.00 N ATOM 127 CA TRP A 7 53.771 9.800 1.028 1.00 0.00 C ATOM 128 C TRP A 7 53.444 9.790 -0.461 1.00 0.00 C ATOM 129 O TRP A 7 53.203 10.838 -1.062 1.00 0.00 O ATOM 130 CB TRP A 7 54.874 10.825 1.307 1.00 0.00 C ATOM 131 CG TRP A 7 54.337 12.210 1.119 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.488 12.835 1.969 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.597 13.147 0.034 1.00 0.00 C ATOM 134 NE1 TRP A 7 53.208 14.098 1.477 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.864 14.342 0.288 1.00 0.00 C ATOM 136 CE3 TRP A 7 55.390 13.081 -1.139 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.915 15.437 -0.593 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.445 14.181 -2.029 1.00 0.00 C ATOM 139 CH2 TRP A 7 54.708 15.356 -1.756 1.00 0.00 C ATOM 0 H TRP A 7 54.402 7.824 0.705 1.00 0.00 H new ATOM 0 HA TRP A 7 52.875 10.075 1.584 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.247 10.704 2.324 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.717 10.658 0.637 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.093 12.416 2.883 1.00 0.00 H new ATOM 0 HE1 TRP A 7 52.591 14.767 1.938 1.00 0.00 H new ATOM 0 HE3 TRP A 7 55.955 12.187 -1.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 53.351 16.333 -0.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 56.052 14.122 -2.920 1.00 0.00 H new ATOM 0 HH2 TRP A 7 54.752 16.192 -2.438 1.00 0.00 H new ATOM 150 N LEU A 8 53.432 8.599 -1.051 1.00 0.00 N ATOM 151 CA LEU A 8 53.127 8.464 -2.471 1.00 0.00 C ATOM 152 C LEU A 8 51.655 8.805 -2.716 1.00 0.00 C ATOM 153 O LEU A 8 51.312 9.960 -2.966 1.00 0.00 O ATOM 154 CB LEU A 8 53.448 7.023 -2.958 1.00 0.00 C ATOM 155 CG LEU A 8 53.298 6.006 -1.792 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.885 4.631 -2.343 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.634 5.861 -1.033 1.00 0.00 C ATOM 0 H LEU A 8 53.628 7.720 -0.572 1.00 0.00 H new ATOM 0 HA LEU A 8 53.747 9.158 -3.039 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.778 6.751 -3.774 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.463 6.984 -3.353 1.00 0.00 H new ATOM 0 HG LEU A 8 52.531 6.375 -1.111 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.782 3.925 -1.519 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.933 4.720 -2.866 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.647 4.273 -3.035 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.514 5.146 -0.219 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.405 5.506 -1.717 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.928 6.828 -0.626 1.00 0.00 H new ATOM 169 N ARG A 9 50.790 7.798 -2.636 1.00 0.00 N ATOM 170 CA ARG A 9 49.362 8.018 -2.843 1.00 0.00 C ATOM 171 C ARG A 9 48.555 6.805 -2.389 1.00 0.00 C ATOM 172 O ARG A 9 47.425 6.602 -2.833 1.00 0.00 O ATOM 173 CB ARG A 9 49.075 8.328 -4.325 1.00 0.00 C ATOM 174 CG ARG A 9 49.913 7.418 -5.238 1.00 0.00 C ATOM 175 CD ARG A 9 49.586 5.942 -4.976 1.00 0.00 C ATOM 176 NE ARG A 9 50.004 5.129 -6.152 1.00 0.00 N ATOM 177 CZ ARG A 9 49.744 3.850 -6.187 1.00 0.00 C ATOM 178 NH1 ARG A 9 50.701 2.996 -6.422 1.00 0.00 N ATOM 179 NH2 ARG A 9 48.526 3.426 -5.985 1.00 0.00 N ATOM 0 H ARG A 9 51.048 6.833 -2.432 1.00 0.00 H new ATOM 0 HA ARG A 9 49.059 8.875 -2.242 1.00 0.00 H new ATOM 0 HB2 ARG A 9 48.015 8.185 -4.534 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.303 9.373 -4.535 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.715 7.660 -6.282 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.974 7.597 -5.065 1.00 0.00 H new ATOM 0 HD2 ARG A 9 50.101 5.597 -4.079 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.518 5.821 -4.797 1.00 0.00 H new ATOM 0 HE ARG A 9 50.493 5.571 -6.930 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.653 3.327 -6.579 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.498 1.997 -6.449 1.00 0.00 H new ATOM 0 HH21 ARG A 9 47.778 4.094 -5.800 1.00 0.00 H new ATOM 0 HH22 ARG A 9 48.323 2.427 -6.012 1.00 0.00 H new ATOM 193 N ARG A 10 49.135 6.003 -1.498 1.00 0.00 N ATOM 194 CA ARG A 10 48.445 4.816 -0.989 1.00 0.00 C ATOM 195 C ARG A 10 47.001 5.172 -0.620 1.00 0.00 C ATOM 196 O ARG A 10 46.101 5.093 -1.457 1.00 0.00 O ATOM 197 CB ARG A 10 49.198 4.249 0.238 1.00 0.00 C ATOM 198 CG ARG A 10 49.902 5.389 0.997 1.00 0.00 C ATOM 199 CD ARG A 10 50.262 4.925 2.413 1.00 0.00 C ATOM 200 NE ARG A 10 49.014 4.598 3.158 1.00 0.00 N ATOM 201 CZ ARG A 10 49.071 4.303 4.428 1.00 0.00 C ATOM 202 NH1 ARG A 10 48.617 5.146 5.315 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.580 3.164 4.812 1.00 0.00 N ATOM 0 H ARG A 10 50.070 6.149 -1.116 1.00 0.00 H new ATOM 0 HA ARG A 10 48.427 4.051 -1.765 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.499 3.738 0.900 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.931 3.509 -0.085 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.803 5.691 0.463 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.252 6.262 1.045 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.911 4.051 2.367 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.816 5.706 2.934 1.00 0.00 H new ATOM 0 HE ARG A 10 48.115 4.605 2.676 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.218 6.036 5.016 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.662 4.915 6.308 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.933 2.504 4.119 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.624 2.934 5.805 1.00 0.00 H new ATOM 217 N ILE A 11 46.793 5.579 0.627 1.00 0.00 N ATOM 218 CA ILE A 11 45.464 5.965 1.086 1.00 0.00 C ATOM 219 C ILE A 11 45.145 7.375 0.602 1.00 0.00 C ATOM 220 O ILE A 11 43.989 7.795 0.585 1.00 0.00 O ATOM 221 CB ILE A 11 45.381 5.925 2.628 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.929 6.175 3.072 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.300 6.996 3.228 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.798 5.981 4.586 1.00 0.00 C ATOM 0 H ILE A 11 47.524 5.650 1.335 1.00 0.00 H new ATOM 0 HA ILE A 11 44.741 5.258 0.678 1.00 0.00 H new ATOM 0 HB ILE A 11 45.702 4.945 2.980 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.627 7.186 2.800 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.259 5.491 2.551 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.236 6.962 4.316 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.328 6.808 2.919 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.990 7.980 2.877 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.766 6.161 4.888 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.080 4.961 4.848 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.454 6.683 5.101 1.00 0.00 H new ATOM 236 N GLY A 12 46.184 8.101 0.201 1.00 0.00 N ATOM 237 CA GLY A 12 46.002 9.455 -0.280 1.00 0.00 C ATOM 238 C GLY A 12 45.021 9.519 -1.420 1.00 0.00 C ATOM 239 O GLY A 12 44.123 10.347 -1.418 1.00 0.00 O ATOM 0 H GLY A 12 47.150 7.773 0.201 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.651 10.086 0.537 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.962 9.857 -0.604 1.00 0.00 H new ATOM 243 N LYS A 13 45.148 8.630 -2.396 1.00 0.00 N ATOM 244 CA LYS A 13 44.199 8.631 -3.508 1.00 0.00 C ATOM 245 C LYS A 13 42.768 8.715 -2.956 1.00 0.00 C ATOM 246 O LYS A 13 41.829 9.055 -3.666 1.00 0.00 O ATOM 247 CB LYS A 13 44.377 7.361 -4.353 1.00 0.00 C ATOM 248 CG LYS A 13 43.748 6.161 -3.634 1.00 0.00 C ATOM 249 CD LYS A 13 44.247 4.854 -4.259 1.00 0.00 C ATOM 250 CE LYS A 13 43.618 3.666 -3.529 1.00 0.00 C ATOM 251 NZ LYS A 13 43.910 2.412 -4.277 1.00 0.00 N ATOM 0 H LYS A 13 45.876 7.917 -2.445 1.00 0.00 H new ATOM 0 HA LYS A 13 44.385 9.495 -4.145 1.00 0.00 H new ATOM 0 HB2 LYS A 13 43.911 7.496 -5.329 1.00 0.00 H new ATOM 0 HB3 LYS A 13 45.437 7.176 -4.528 1.00 0.00 H new ATOM 0 HG2 LYS A 13 44.003 6.187 -2.574 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.661 6.215 -3.702 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.988 4.823 -5.317 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.334 4.800 -4.195 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.013 3.598 -2.515 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.541 3.808 -3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.482 1.604 -3.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.513 2.479 -5.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.939 2.276 -4.338 1.00 0.00 H new ATOM 265 N GLY A 14 42.638 8.399 -1.665 1.00 0.00 N ATOM 266 CA GLY A 14 41.360 8.437 -0.980 1.00 0.00 C ATOM 267 C GLY A 14 41.050 9.821 -0.441 1.00 0.00 C ATOM 268 O GLY A 14 39.981 10.368 -0.713 1.00 0.00 O ATOM 0 H GLY A 14 43.418 8.111 -1.074 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.571 8.129 -1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.366 7.720 -0.159 1.00 0.00 H new ATOM 272 N VAL A 15 41.989 10.410 0.319 1.00 0.00 N ATOM 273 CA VAL A 15 41.773 11.758 0.869 1.00 0.00 C ATOM 274 C VAL A 15 42.345 12.797 -0.094 1.00 0.00 C ATOM 275 O VAL A 15 41.716 13.820 -0.366 1.00 0.00 O ATOM 276 CB VAL A 15 42.415 11.908 2.273 1.00 0.00 C ATOM 277 CG1 VAL A 15 43.838 11.344 2.270 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.450 13.385 2.692 1.00 0.00 C ATOM 0 H VAL A 15 42.884 9.986 0.562 1.00 0.00 H new ATOM 0 HA VAL A 15 40.701 11.918 0.982 1.00 0.00 H new ATOM 0 HB VAL A 15 41.809 11.349 2.986 1.00 0.00 H new ATOM 0 HG11 VAL A 15 44.276 11.456 3.262 1.00 0.00 H new ATOM 0 HG12 VAL A 15 43.810 10.288 2.003 1.00 0.00 H new ATOM 0 HG13 VAL A 15 44.443 11.886 1.543 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.903 13.472 3.679 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.037 13.954 1.971 1.00 0.00 H new ATOM 0 HG23 VAL A 15 41.434 13.779 2.723 1.00 0.00 H new ATOM 288 N LYS A 16 43.529 12.513 -0.615 1.00 0.00 N ATOM 289 CA LYS A 16 44.181 13.405 -1.564 1.00 0.00 C ATOM 290 C LYS A 16 43.245 13.721 -2.730 1.00 0.00 C ATOM 291 O LYS A 16 43.080 14.887 -3.090 1.00 0.00 O ATOM 292 CB LYS A 16 45.466 12.762 -2.096 1.00 0.00 C ATOM 293 CG LYS A 16 46.299 13.811 -2.837 1.00 0.00 C ATOM 294 CD LYS A 16 47.537 13.145 -3.441 1.00 0.00 C ATOM 295 CE LYS A 16 48.475 14.219 -3.995 1.00 0.00 C ATOM 296 NZ LYS A 16 49.571 13.570 -4.770 1.00 0.00 N ATOM 0 H LYS A 16 44.060 11.670 -0.396 1.00 0.00 H new ATOM 0 HA LYS A 16 44.430 14.333 -1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.042 12.342 -1.272 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.221 11.938 -2.766 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.703 14.276 -3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.597 14.604 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.051 12.554 -2.683 1.00 0.00 H new ATOM 0 HD3 LYS A 16 47.243 12.459 -4.235 1.00 0.00 H new ATOM 0 HE2 LYS A 16 47.921 14.906 -4.634 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.892 14.809 -3.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.209 14.300 -5.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.105 12.931 -4.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.164 13.026 -5.557 1.00 0.00 H new ATOM 310 N ILE A 17 42.626 12.690 -3.325 1.00 0.00 N ATOM 311 CA ILE A 17 41.715 12.937 -4.446 1.00 0.00 C ATOM 312 C ILE A 17 40.494 13.737 -3.971 1.00 0.00 C ATOM 313 O ILE A 17 39.562 13.978 -4.736 1.00 0.00 O ATOM 314 CB ILE A 17 41.255 11.603 -5.118 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.811 11.871 -6.569 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.088 10.966 -4.343 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.430 10.552 -7.260 1.00 0.00 C ATOM 0 H ILE A 17 42.735 11.711 -3.059 1.00 0.00 H new ATOM 0 HA ILE A 17 42.257 13.517 -5.193 1.00 0.00 H new ATOM 0 HB ILE A 17 42.100 10.914 -5.109 1.00 0.00 H new ATOM 0 HG12 ILE A 17 39.961 12.553 -6.577 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.616 12.359 -7.119 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.789 10.040 -4.833 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.404 10.751 -3.322 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.244 11.656 -4.324 1.00 0.00 H new ATOM 0 HD11 ILE A 17 40.118 10.755 -8.285 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.291 9.884 -7.268 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.610 10.081 -6.718 1.00 0.00 H new ATOM 329 N ILE A 18 40.514 14.135 -2.701 1.00 0.00 N ATOM 330 CA ILE A 18 39.415 14.899 -2.117 1.00 0.00 C ATOM 331 C ILE A 18 38.137 14.066 -2.106 1.00 0.00 C ATOM 332 O ILE A 18 37.370 14.070 -3.069 1.00 0.00 O ATOM 333 CB ILE A 18 39.156 16.208 -2.897 1.00 0.00 C ATOM 334 CG1 ILE A 18 40.494 16.917 -3.154 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.238 17.127 -2.078 1.00 0.00 C ATOM 336 CD1 ILE A 18 40.254 18.254 -3.869 1.00 0.00 C ATOM 0 H ILE A 18 41.280 13.941 -2.056 1.00 0.00 H new ATOM 0 HA ILE A 18 39.702 15.152 -1.096 1.00 0.00 H new ATOM 0 HB ILE A 18 38.675 15.975 -3.847 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.011 17.088 -2.210 1.00 0.00 H new ATOM 0 HG13 ILE A 18 41.140 16.282 -3.760 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.058 18.049 -2.632 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.289 16.623 -1.894 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.714 17.363 -1.126 1.00 0.00 H new ATOM 0 HD11 ILE A 18 41.209 18.748 -4.046 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.757 18.073 -4.822 1.00 0.00 H new ATOM 0 HD13 ILE A 18 39.625 18.891 -3.247 1.00 0.00 H new ATOM 348 N GLY A 19 37.915 13.352 -1.003 1.00 0.00 N ATOM 349 CA GLY A 19 36.733 12.516 -0.863 1.00 0.00 C ATOM 350 C GLY A 19 36.404 12.254 0.593 1.00 0.00 C ATOM 351 O GLY A 19 35.255 12.382 1.011 1.00 0.00 O ATOM 0 H GLY A 19 38.540 13.339 -0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 19 35.885 13.000 -1.347 1.00 0.00 H new ATOM 0 HA3 GLY A 19 36.894 11.568 -1.376 1.00 0.00 H new ATOM 355 N GLY A 20 37.420 11.886 1.369 1.00 0.00 N ATOM 356 CA GLY A 20 37.231 11.610 2.783 1.00 0.00 C ATOM 357 C GLY A 20 37.206 12.882 3.608 1.00 0.00 C ATOM 358 O GLY A 20 36.362 13.046 4.489 1.00 0.00 O ATOM 0 H GLY A 20 38.379 11.773 1.040 1.00 0.00 H new ATOM 0 HA2 GLY A 20 36.297 11.066 2.925 1.00 0.00 H new ATOM 0 HA3 GLY A 20 38.034 10.963 3.137 1.00 0.00 H new ATOM 362 N ALA A 21 38.138 13.788 3.322 1.00 0.00 N ATOM 363 CA ALA A 21 38.221 15.054 4.048 1.00 0.00 C ATOM 364 C ALA A 21 36.837 15.680 4.217 1.00 0.00 C ATOM 365 O ALA A 21 36.385 15.920 5.337 1.00 0.00 O ATOM 366 CB ALA A 21 39.134 16.014 3.303 1.00 0.00 C ATOM 0 H ALA A 21 38.844 13.670 2.595 1.00 0.00 H new ATOM 0 HA ALA A 21 38.630 14.856 5.039 1.00 0.00 H new ATOM 0 HB1 ALA A 21 39.193 16.956 3.847 1.00 0.00 H new ATOM 0 HB2 ALA A 21 40.130 15.579 3.221 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.734 16.196 2.305 1.00 0.00 H new ATOM 372 N ALA A 22 36.171 15.943 3.098 1.00 0.00 N ATOM 373 CA ALA A 22 34.841 16.542 3.137 1.00 0.00 C ATOM 374 C ALA A 22 33.840 15.579 3.769 1.00 0.00 C ATOM 375 O ALA A 22 33.031 15.972 4.609 1.00 0.00 O ATOM 376 CB ALA A 22 34.397 16.905 1.730 1.00 0.00 C ATOM 0 H ALA A 22 36.526 15.753 2.161 1.00 0.00 H new ATOM 0 HA ALA A 22 34.882 17.446 3.744 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.403 17.352 1.766 1.00 0.00 H new ATOM 0 HB2 ALA A 22 35.100 17.618 1.299 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.369 16.006 1.114 1.00 0.00 H new ATOM 382 N LEU A 23 33.901 14.313 3.356 1.00 0.00 N ATOM 383 CA LEU A 23 32.996 13.292 3.884 1.00 0.00 C ATOM 384 C LEU A 23 33.552 12.693 5.173 1.00 0.00 C ATOM 385 O LEU A 23 33.594 11.473 5.335 1.00 0.00 O ATOM 386 CB LEU A 23 32.801 12.181 2.848 1.00 0.00 C ATOM 387 CG LEU A 23 32.409 12.782 1.490 1.00 0.00 C ATOM 388 CD1 LEU A 23 32.340 11.661 0.449 1.00 0.00 C ATOM 389 CD2 LEU A 23 31.041 13.481 1.589 1.00 0.00 C ATOM 0 H LEU A 23 34.564 13.971 2.661 1.00 0.00 H new ATOM 0 HA LEU A 23 32.037 13.763 4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 23 33.720 11.604 2.746 1.00 0.00 H new ATOM 0 HB3 LEU A 23 32.027 11.491 3.185 1.00 0.00 H new ATOM 0 HG LEU A 23 33.156 13.519 1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 23 32.062 12.079 -0.518 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.314 11.178 0.369 1.00 0.00 H new ATOM 0 HD13 LEU A 23 31.595 10.926 0.754 1.00 0.00 H new ATOM 0 HD21 LEU A 23 30.777 13.902 0.619 1.00 0.00 H new ATOM 0 HD22 LEU A 23 30.283 12.757 1.889 1.00 0.00 H new ATOM 0 HD23 LEU A 23 31.093 14.280 2.329 1.00 0.00 H new ATOM 401 N ASP A 24 33.973 13.559 6.089 1.00 0.00 N ATOM 402 CA ASP A 24 34.519 13.108 7.364 1.00 0.00 C ATOM 403 C ASP A 24 34.630 14.275 8.337 1.00 0.00 C ATOM 404 O ASP A 24 34.376 14.128 9.533 1.00 0.00 O ATOM 405 CB ASP A 24 35.899 12.479 7.158 1.00 0.00 C ATOM 406 CG ASP A 24 36.374 11.850 8.469 1.00 0.00 C ATOM 407 OD1 ASP A 24 37.277 12.403 9.075 1.00 0.00 O ATOM 408 OD2 ASP A 24 35.827 10.826 8.845 1.00 0.00 O ATOM 0 H ASP A 24 33.947 14.572 5.973 1.00 0.00 H new ATOM 0 HA ASP A 24 33.844 12.361 7.780 1.00 0.00 H new ATOM 0 HB2 ASP A 24 35.852 11.722 6.375 1.00 0.00 H new ATOM 0 HB3 ASP A 24 36.610 13.236 6.827 1.00 0.00 H new ATOM 413 N HIS A 25 35.009 15.438 7.815 1.00 0.00 N ATOM 414 CA HIS A 25 35.145 16.628 8.646 1.00 0.00 C ATOM 415 C HIS A 25 33.807 16.990 9.278 1.00 0.00 C ATOM 416 O HIS A 25 33.576 16.730 10.459 1.00 0.00 O ATOM 417 CB HIS A 25 35.648 17.800 7.800 1.00 0.00 C ATOM 418 CG HIS A 25 35.820 19.013 8.674 1.00 0.00 C ATOM 419 ND1 HIS A 25 35.169 20.209 8.413 1.00 0.00 N ATOM 420 CD2 HIS A 25 36.564 19.231 9.807 1.00 0.00 C ATOM 421 CE1 HIS A 25 35.532 21.085 9.367 1.00 0.00 C ATOM 422 NE2 HIS A 25 36.381 20.540 10.243 1.00 0.00 N ATOM 0 H HIS A 25 35.226 15.581 6.829 1.00 0.00 H new ATOM 0 HA HIS A 25 35.864 16.419 9.438 1.00 0.00 H new ATOM 0 HB2 HIS A 25 36.596 17.541 7.328 1.00 0.00 H new ATOM 0 HB3 HIS A 25 34.941 18.014 6.998 1.00 0.00 H new ATOM 0 HD2 HIS A 25 37.195 18.498 10.287 1.00 0.00 H new ATOM 0 HE1 HIS A 25 35.180 22.105 9.419 1.00 0.00 H new ATOM 0 HE2 HIS A 25 36.804 20.987 11.056 1.00 0.00 H new ATOM 430 N LEU A 26 32.925 17.589 8.483 1.00 0.00 N ATOM 431 CA LEU A 26 31.606 17.981 8.972 1.00 0.00 C ATOM 432 C LEU A 26 31.734 18.757 10.283 1.00 0.00 C ATOM 433 O LEU A 26 30.741 19.225 10.838 1.00 0.00 O ATOM 434 CB LEU A 26 30.736 16.730 9.185 1.00 0.00 C ATOM 435 CG LEU A 26 30.217 16.208 7.836 1.00 0.00 C ATOM 436 CD1 LEU A 26 31.396 15.861 6.915 1.00 0.00 C ATOM 437 CD2 LEU A 26 29.365 14.957 8.078 1.00 0.00 C ATOM 0 H LEU A 26 33.098 17.813 7.503 1.00 0.00 H new ATOM 0 HA LEU A 26 31.133 18.625 8.230 1.00 0.00 H new ATOM 0 HB2 LEU A 26 31.317 15.955 9.684 1.00 0.00 H new ATOM 0 HB3 LEU A 26 29.897 16.969 9.838 1.00 0.00 H new ATOM 0 HG LEU A 26 29.614 16.979 7.357 1.00 0.00 H new ATOM 0 HD11 LEU A 26 31.017 15.492 5.962 1.00 0.00 H new ATOM 0 HD12 LEU A 26 31.999 16.753 6.745 1.00 0.00 H new ATOM 0 HD13 LEU A 26 32.010 15.092 7.384 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.993 14.580 7.125 1.00 0.00 H new ATOM 0 HD22 LEU A 26 29.973 14.190 8.559 1.00 0.00 H new ATOM 0 HD23 LEU A 26 28.523 15.209 8.722 1.00 0.00 H new TER 449 LEU A 26