USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=5 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+ -124:sc= 0.0945 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -162:sc= -0.0434 (180deg=-0.483) USER MOD Single : A 6 LYS NZ :NH3+ -159:sc= -0.0389 (180deg=-0.471) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -1.35 (180deg=-2.03) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS :FLIP no HD1:sc= -0.338 F(o=-1.8,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.802 0.768 -2.078 1.00 0.00 N ATOM 2 CA GLY A 1 56.976 0.570 -1.248 1.00 0.00 C ATOM 3 C GLY A 1 57.523 1.880 -0.715 1.00 0.00 C ATOM 4 O GLY A 1 56.969 2.948 -0.979 1.00 0.00 O ATOM 0 H1 GLY A 1 55.012 0.206 -1.702 1.00 0.00 H new ATOM 0 H2 GLY A 1 55.542 1.775 -2.077 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.010 0.465 -3.051 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.724 -0.084 -0.413 1.00 0.00 H new ATOM 0 HA3 GLY A 1 57.748 0.064 -1.827 1.00 0.00 H new ATOM 10 N ARG A 2 58.616 1.797 0.038 1.00 0.00 N ATOM 11 CA ARG A 2 59.234 2.990 0.607 1.00 0.00 C ATOM 12 C ARG A 2 59.991 3.765 -0.468 1.00 0.00 C ATOM 13 O ARG A 2 60.923 3.244 -1.082 1.00 0.00 O ATOM 14 CB ARG A 2 60.198 2.594 1.728 1.00 0.00 C ATOM 15 CG ARG A 2 59.417 1.936 2.866 1.00 0.00 C ATOM 16 CD ARG A 2 60.349 1.701 4.056 1.00 0.00 C ATOM 17 NE ARG A 2 59.662 0.845 5.066 1.00 0.00 N ATOM 18 CZ ARG A 2 60.214 0.638 6.229 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.533 1.650 6.990 1.00 0.00 N ATOM 20 NH2 ARG A 2 60.447 -0.582 6.634 1.00 0.00 N ATOM 0 H ARG A 2 59.089 0.923 0.267 1.00 0.00 H new ATOM 0 HA ARG A 2 58.448 3.627 1.012 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.953 1.907 1.346 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.725 3.474 2.096 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.583 2.571 3.164 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.993 0.990 2.530 1.00 0.00 H new ATOM 0 HD2 ARG A 2 61.268 1.220 3.722 1.00 0.00 H new ATOM 0 HD3 ARG A 2 60.632 2.654 4.503 1.00 0.00 H new ATOM 0 HE ARG A 2 58.760 0.422 4.847 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.350 2.603 6.675 1.00 0.00 H new ATOM 0 HH12 ARG A 2 60.965 1.488 7.900 1.00 0.00 H new ATOM 0 HH21 ARG A 2 60.197 -1.373 6.040 1.00 0.00 H new ATOM 0 HH22 ARG A 2 60.879 -0.744 7.544 1.00 0.00 H new ATOM 34 N ARG A 3 59.585 5.011 -0.689 1.00 0.00 N ATOM 35 CA ARG A 3 60.235 5.849 -1.692 1.00 0.00 C ATOM 36 C ARG A 3 59.821 7.308 -1.521 1.00 0.00 C ATOM 37 O ARG A 3 60.481 8.214 -2.028 1.00 0.00 O ATOM 38 CB ARG A 3 59.859 5.369 -3.096 1.00 0.00 C ATOM 39 CG ARG A 3 60.629 6.182 -4.141 1.00 0.00 C ATOM 40 CD ARG A 3 60.463 5.536 -5.518 1.00 0.00 C ATOM 41 NE ARG A 3 61.128 4.203 -5.525 1.00 0.00 N ATOM 42 CZ ARG A 3 61.102 3.467 -6.603 1.00 0.00 C ATOM 43 NH1 ARG A 3 59.966 3.216 -7.193 1.00 0.00 N ATOM 44 NH2 ARG A 3 62.212 2.983 -7.090 1.00 0.00 N ATOM 0 H ARG A 3 58.816 5.460 -0.192 1.00 0.00 H new ATOM 0 HA ARG A 3 61.314 5.772 -1.560 1.00 0.00 H new ATOM 0 HB2 ARG A 3 60.090 4.309 -3.203 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.786 5.479 -3.254 1.00 0.00 H new ATOM 0 HG2 ARG A 3 60.260 7.208 -4.162 1.00 0.00 H new ATOM 0 HG3 ARG A 3 61.685 6.228 -3.875 1.00 0.00 H new ATOM 0 HD2 ARG A 3 59.405 5.427 -5.755 1.00 0.00 H new ATOM 0 HD3 ARG A 3 60.898 6.175 -6.286 1.00 0.00 H new ATOM 0 HE ARG A 3 61.603 3.865 -4.688 1.00 0.00 H new ATOM 0 HH11 ARG A 3 59.099 3.595 -6.812 1.00 0.00 H new ATOM 0 HH12 ARG A 3 59.945 2.641 -8.035 1.00 0.00 H new ATOM 0 HH21 ARG A 3 63.100 3.180 -6.628 1.00 0.00 H new ATOM 0 HH22 ARG A 3 62.191 2.408 -7.932 1.00 0.00 H new ATOM 58 N LYS A 4 58.721 7.528 -0.799 1.00 0.00 N ATOM 59 CA LYS A 4 58.213 8.883 -0.557 1.00 0.00 C ATOM 60 C LYS A 4 57.738 9.021 0.886 1.00 0.00 C ATOM 61 O LYS A 4 56.737 9.682 1.161 1.00 0.00 O ATOM 62 CB LYS A 4 57.052 9.179 -1.510 1.00 0.00 C ATOM 63 CG LYS A 4 57.445 8.782 -2.933 1.00 0.00 C ATOM 64 CD LYS A 4 56.325 9.170 -3.900 1.00 0.00 C ATOM 65 CE LYS A 4 56.673 8.687 -5.309 1.00 0.00 C ATOM 66 NZ LYS A 4 57.921 9.358 -5.770 1.00 0.00 N ATOM 0 H LYS A 4 58.164 6.788 -0.371 1.00 0.00 H new ATOM 0 HA LYS A 4 59.019 9.595 -0.734 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.164 8.628 -1.200 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.799 10.239 -1.474 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.373 9.278 -3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.629 7.709 -2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.382 8.729 -3.576 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.188 10.251 -3.899 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.807 7.605 -5.311 1.00 0.00 H new ATOM 0 HE3 LYS A 4 55.854 8.908 -5.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.996 9.279 -6.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.895 10.362 -5.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.744 8.902 -5.327 1.00 0.00 H new ATOM 80 N ARG A 5 58.467 8.393 1.804 1.00 0.00 N ATOM 81 CA ARG A 5 58.119 8.449 3.220 1.00 0.00 C ATOM 82 C ARG A 5 56.644 8.107 3.423 1.00 0.00 C ATOM 83 O ARG A 5 55.942 8.767 4.188 1.00 0.00 O ATOM 84 CB ARG A 5 58.404 9.850 3.788 1.00 0.00 C ATOM 85 CG ARG A 5 59.929 10.143 3.815 1.00 0.00 C ATOM 86 CD ARG A 5 60.378 10.797 2.499 1.00 0.00 C ATOM 87 NE ARG A 5 59.721 12.127 2.359 1.00 0.00 N ATOM 88 CZ ARG A 5 60.156 12.979 1.470 1.00 0.00 C ATOM 89 NH1 ARG A 5 61.383 13.418 1.532 1.00 0.00 N ATOM 90 NH2 ARG A 5 59.362 13.394 0.521 1.00 0.00 N ATOM 0 H ARG A 5 59.299 7.842 1.594 1.00 0.00 H new ATOM 0 HA ARG A 5 58.730 7.717 3.748 1.00 0.00 H new ATOM 0 HB2 ARG A 5 57.897 10.601 3.183 1.00 0.00 H new ATOM 0 HB3 ARG A 5 57.998 9.926 4.797 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.164 10.800 4.652 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.480 9.216 3.973 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.462 10.911 2.488 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.116 10.159 1.655 1.00 0.00 H new ATOM 0 HE ARG A 5 58.932 12.372 2.957 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.003 13.096 2.275 1.00 0.00 H new ATOM 0 HH12 ARG A 5 61.722 14.083 0.837 1.00 0.00 H new ATOM 0 HH21 ARG A 5 58.402 13.053 0.474 1.00 0.00 H new ATOM 0 HH22 ARG A 5 59.702 14.059 -0.173 1.00 0.00 H new ATOM 104 N LYS A 6 56.185 7.065 2.735 1.00 0.00 N ATOM 105 CA LYS A 6 54.796 6.633 2.849 1.00 0.00 C ATOM 106 C LYS A 6 53.838 7.782 2.546 1.00 0.00 C ATOM 107 O LYS A 6 53.256 8.372 3.455 1.00 0.00 O ATOM 108 CB LYS A 6 54.531 6.102 4.258 1.00 0.00 C ATOM 109 CG LYS A 6 55.578 5.042 4.607 1.00 0.00 C ATOM 110 CD LYS A 6 55.181 4.336 5.905 1.00 0.00 C ATOM 111 CE LYS A 6 56.155 3.188 6.180 1.00 0.00 C ATOM 112 NZ LYS A 6 55.963 2.119 5.158 1.00 0.00 N ATOM 0 H LYS A 6 56.751 6.507 2.096 1.00 0.00 H new ATOM 0 HA LYS A 6 54.625 5.840 2.120 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.569 6.918 4.979 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.530 5.673 4.315 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.660 4.317 3.797 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.558 5.507 4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.192 5.043 6.734 1.00 0.00 H new ATOM 0 HD3 LYS A 6 54.164 3.953 5.827 1.00 0.00 H new ATOM 0 HE2 LYS A 6 57.182 3.553 6.152 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.987 2.786 7.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.338 1.220 5.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 54.949 2.013 4.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.468 2.377 4.286 1.00 0.00 H new ATOM 126 N TRP A 7 53.675 8.081 1.261 1.00 0.00 N ATOM 127 CA TRP A 7 52.780 9.152 0.830 1.00 0.00 C ATOM 128 C TRP A 7 52.461 8.990 -0.653 1.00 0.00 C ATOM 129 O TRP A 7 51.915 9.895 -1.285 1.00 0.00 O ATOM 130 CB TRP A 7 53.432 10.522 1.071 1.00 0.00 C ATOM 131 CG TRP A 7 53.432 10.838 2.534 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.539 10.950 3.305 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.294 11.082 3.411 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.156 11.247 4.602 1.00 0.00 N ATOM 135 CE2 TRP A 7 52.785 11.340 4.723 1.00 0.00 C ATOM 136 CE3 TRP A 7 50.892 11.105 3.202 1.00 0.00 C ATOM 137 CZ2 TRP A 7 51.914 11.613 5.793 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.011 11.379 4.276 1.00 0.00 C ATOM 139 CH2 TRP A 7 50.523 11.631 5.568 1.00 0.00 C ATOM 0 H TRP A 7 54.151 7.597 0.499 1.00 0.00 H new ATOM 0 HA TRP A 7 51.858 9.094 1.409 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.454 10.520 0.691 1.00 0.00 H new ATOM 0 HB3 TRP A 7 52.890 11.293 0.524 1.00 0.00 H new ATOM 0 HD1 TRP A 7 55.556 10.828 2.964 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.809 11.381 5.374 1.00 0.00 H new ATOM 0 HE3 TRP A 7 50.493 10.912 2.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 52.308 11.807 6.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 48.944 11.395 4.107 1.00 0.00 H new ATOM 0 HH2 TRP A 7 49.847 11.838 6.385 1.00 0.00 H new ATOM 150 N LEU A 8 52.806 7.829 -1.200 1.00 0.00 N ATOM 151 CA LEU A 8 52.553 7.555 -2.608 1.00 0.00 C ATOM 152 C LEU A 8 51.056 7.639 -2.900 1.00 0.00 C ATOM 153 O LEU A 8 50.537 8.708 -3.215 1.00 0.00 O ATOM 154 CB LEU A 8 53.092 6.155 -2.985 1.00 0.00 C ATOM 155 CG LEU A 8 52.854 5.145 -1.819 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.427 3.775 -2.373 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.142 4.974 -0.987 1.00 0.00 C ATOM 0 H LEU A 8 53.258 7.068 -0.693 1.00 0.00 H new ATOM 0 HA LEU A 8 53.070 8.303 -3.209 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.597 5.799 -3.889 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.157 6.217 -3.209 1.00 0.00 H new ATOM 0 HG LEU A 8 52.061 5.541 -1.184 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.265 3.083 -1.547 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.503 3.884 -2.941 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.210 3.386 -3.024 1.00 0.00 H new ATOM 0 HD21 LEU A 8 53.961 4.267 -0.177 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.941 4.597 -1.626 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.436 5.937 -0.569 1.00 0.00 H new ATOM 169 N ARG A 9 50.366 6.499 -2.797 1.00 0.00 N ATOM 170 CA ARG A 9 48.925 6.444 -3.059 1.00 0.00 C ATOM 171 C ARG A 9 48.239 5.470 -2.103 1.00 0.00 C ATOM 172 O ARG A 9 47.098 5.073 -2.337 1.00 0.00 O ATOM 173 CB ARG A 9 48.665 5.988 -4.504 1.00 0.00 C ATOM 174 CG ARG A 9 49.108 7.066 -5.511 1.00 0.00 C ATOM 175 CD ARG A 9 48.236 8.330 -5.391 1.00 0.00 C ATOM 176 NE ARG A 9 48.211 9.030 -6.706 1.00 0.00 N ATOM 177 CZ ARG A 9 47.452 10.079 -6.875 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.881 11.087 -7.584 1.00 0.00 N ATOM 179 NH2 ARG A 9 46.265 10.119 -6.332 1.00 0.00 N ATOM 0 H ARG A 9 50.781 5.605 -2.535 1.00 0.00 H new ATOM 0 HA ARG A 9 48.518 7.444 -2.908 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.203 5.060 -4.699 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.604 5.775 -4.637 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.153 7.323 -5.337 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.042 6.670 -6.524 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.224 8.062 -5.088 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.634 8.990 -4.621 1.00 0.00 H new ATOM 0 HE ARG A 9 48.788 8.689 -7.475 1.00 0.00 H new ATOM 0 HH11 ARG A 9 48.809 11.055 -8.006 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.288 11.907 -7.716 1.00 0.00 H new ATOM 0 HH21 ARG A 9 45.932 9.331 -5.776 1.00 0.00 H new ATOM 0 HH22 ARG A 9 45.671 10.938 -6.463 1.00 0.00 H new ATOM 193 N ARG A 10 48.927 5.084 -1.025 1.00 0.00 N ATOM 194 CA ARG A 10 48.334 4.154 -0.058 1.00 0.00 C ATOM 195 C ARG A 10 46.893 4.578 0.258 1.00 0.00 C ATOM 196 O ARG A 10 45.951 4.119 -0.387 1.00 0.00 O ATOM 197 CB ARG A 10 49.183 4.087 1.236 1.00 0.00 C ATOM 198 CG ARG A 10 49.912 5.419 1.462 1.00 0.00 C ATOM 199 CD ARG A 10 50.449 5.483 2.904 1.00 0.00 C ATOM 200 NE ARG A 10 50.852 4.117 3.349 1.00 0.00 N ATOM 201 CZ ARG A 10 51.953 3.580 2.898 1.00 0.00 C ATOM 202 NH1 ARG A 10 52.743 4.266 2.120 1.00 0.00 N ATOM 203 NH2 ARG A 10 52.263 2.355 3.229 1.00 0.00 N ATOM 0 H ARG A 10 49.873 5.392 -0.802 1.00 0.00 H new ATOM 0 HA ARG A 10 48.318 3.157 -0.497 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.542 3.866 2.089 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.907 3.276 1.163 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.734 5.519 0.753 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.232 6.251 1.280 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.302 6.160 2.955 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.684 5.883 3.570 1.00 0.00 H new ATOM 0 HE ARG A 10 50.266 3.602 4.007 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.501 5.223 1.863 1.00 0.00 H new ATOM 0 HH12 ARG A 10 53.603 3.846 1.768 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.645 1.820 3.839 1.00 0.00 H new ATOM 0 HH22 ARG A 10 53.123 1.934 2.877 1.00 0.00 H new ATOM 217 N ILE A 11 46.731 5.469 1.236 1.00 0.00 N ATOM 218 CA ILE A 11 45.401 5.961 1.602 1.00 0.00 C ATOM 219 C ILE A 11 45.099 7.249 0.844 1.00 0.00 C ATOM 220 O ILE A 11 43.967 7.733 0.851 1.00 0.00 O ATOM 221 CB ILE A 11 45.305 6.241 3.120 1.00 0.00 C ATOM 222 CG1 ILE A 11 46.497 7.115 3.561 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.319 4.911 3.884 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.237 7.719 4.949 1.00 0.00 C ATOM 0 H ILE A 11 47.495 5.862 1.785 1.00 0.00 H new ATOM 0 HA ILE A 11 44.677 5.190 1.340 1.00 0.00 H new ATOM 0 HB ILE A 11 44.377 6.770 3.337 1.00 0.00 H new ATOM 0 HG12 ILE A 11 47.407 6.515 3.584 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.659 7.912 2.836 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.251 5.106 4.954 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.470 4.303 3.571 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.245 4.378 3.670 1.00 0.00 H new ATOM 0 HD11 ILE A 11 47.088 8.333 5.244 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.339 8.336 4.915 1.00 0.00 H new ATOM 0 HD13 ILE A 11 46.099 6.917 5.675 1.00 0.00 H new ATOM 236 N GLY A 12 46.119 7.798 0.186 1.00 0.00 N ATOM 237 CA GLY A 12 45.941 9.021 -0.572 1.00 0.00 C ATOM 238 C GLY A 12 44.859 8.865 -1.614 1.00 0.00 C ATOM 239 O GLY A 12 44.118 9.802 -1.902 1.00 0.00 O ATOM 0 H GLY A 12 47.064 7.416 0.166 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.684 9.837 0.104 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.879 9.292 -1.056 1.00 0.00 H new ATOM 243 N LYS A 13 44.758 7.664 -2.169 1.00 0.00 N ATOM 244 CA LYS A 13 43.744 7.379 -3.174 1.00 0.00 C ATOM 245 C LYS A 13 42.375 7.835 -2.677 1.00 0.00 C ATOM 246 O LYS A 13 41.429 7.969 -3.455 1.00 0.00 O ATOM 247 CB LYS A 13 43.712 5.876 -3.453 1.00 0.00 C ATOM 248 CG LYS A 13 42.656 5.564 -4.515 1.00 0.00 C ATOM 249 CD LYS A 13 42.827 4.123 -5.009 1.00 0.00 C ATOM 250 CE LYS A 13 42.766 3.149 -3.825 1.00 0.00 C ATOM 251 NZ LYS A 13 41.698 3.579 -2.879 1.00 0.00 N ATOM 0 H LYS A 13 45.363 6.875 -1.941 1.00 0.00 H new ATOM 0 HA LYS A 13 43.988 7.916 -4.091 1.00 0.00 H new ATOM 0 HB2 LYS A 13 44.692 5.540 -3.793 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.489 5.332 -2.535 1.00 0.00 H new ATOM 0 HG2 LYS A 13 41.658 5.700 -4.099 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.751 6.258 -5.350 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.045 3.882 -5.729 1.00 0.00 H new ATOM 0 HD3 LYS A 13 43.780 4.019 -5.527 1.00 0.00 H new ATOM 0 HE2 LYS A 13 42.565 2.139 -4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.729 3.121 -3.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 41.363 2.757 -2.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.080 4.293 -2.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 40.905 3.988 -3.413 1.00 0.00 H new ATOM 265 N GLY A 14 42.282 8.068 -1.366 1.00 0.00 N ATOM 266 CA GLY A 14 41.038 8.503 -0.742 1.00 0.00 C ATOM 267 C GLY A 14 41.049 9.977 -0.381 1.00 0.00 C ATOM 268 O GLY A 14 40.068 10.683 -0.615 1.00 0.00 O ATOM 0 H GLY A 14 43.060 7.961 -0.716 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.208 8.305 -1.420 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.862 7.914 0.158 1.00 0.00 H new ATOM 272 N VAL A 15 42.157 10.451 0.204 1.00 0.00 N ATOM 273 CA VAL A 15 42.267 11.862 0.608 1.00 0.00 C ATOM 274 C VAL A 15 43.119 12.657 -0.379 1.00 0.00 C ATOM 275 O VAL A 15 42.824 13.817 -0.666 1.00 0.00 O ATOM 276 CB VAL A 15 42.889 11.991 2.015 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.921 11.423 3.053 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.207 11.217 2.076 1.00 0.00 C ATOM 0 H VAL A 15 42.982 9.887 0.407 1.00 0.00 H new ATOM 0 HA VAL A 15 41.255 12.267 0.619 1.00 0.00 H new ATOM 0 HB VAL A 15 43.080 13.043 2.226 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.359 11.514 4.047 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.983 11.978 3.018 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.729 10.372 2.835 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.640 11.313 3.072 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.021 10.165 1.861 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.901 11.621 1.339 1.00 0.00 H new ATOM 288 N LYS A 16 44.176 12.037 -0.890 1.00 0.00 N ATOM 289 CA LYS A 16 45.056 12.716 -1.836 1.00 0.00 C ATOM 290 C LYS A 16 44.368 12.897 -3.186 1.00 0.00 C ATOM 291 O LYS A 16 44.580 13.898 -3.869 1.00 0.00 O ATOM 292 CB LYS A 16 46.348 11.919 -2.025 1.00 0.00 C ATOM 293 CG LYS A 16 47.345 12.756 -2.833 1.00 0.00 C ATOM 294 CD LYS A 16 48.663 11.993 -2.972 1.00 0.00 C ATOM 295 CE LYS A 16 49.592 12.754 -3.921 1.00 0.00 C ATOM 296 NZ LYS A 16 50.935 12.107 -3.927 1.00 0.00 N ATOM 0 H LYS A 16 44.443 11.078 -0.670 1.00 0.00 H new ATOM 0 HA LYS A 16 45.293 13.699 -1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.774 11.660 -1.056 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.139 10.982 -2.542 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.935 12.976 -3.819 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.517 13.712 -2.338 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.135 11.880 -1.996 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.477 10.989 -3.355 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.175 12.760 -4.928 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.679 13.794 -3.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.566 12.624 -4.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 51.333 12.123 -2.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.844 11.122 -4.247 1.00 0.00 H new ATOM 310 N ILE A 17 43.547 11.923 -3.571 1.00 0.00 N ATOM 311 CA ILE A 17 42.844 11.994 -4.847 1.00 0.00 C ATOM 312 C ILE A 17 42.127 13.340 -4.989 1.00 0.00 C ATOM 313 O ILE A 17 42.082 13.914 -6.076 1.00 0.00 O ATOM 314 CB ILE A 17 41.827 10.839 -4.983 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.315 10.782 -6.428 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.650 11.042 -4.015 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.360 9.597 -6.589 1.00 0.00 C ATOM 0 H ILE A 17 43.354 11.084 -3.024 1.00 0.00 H new ATOM 0 HA ILE A 17 43.583 11.899 -5.643 1.00 0.00 H new ATOM 0 HB ILE A 17 42.319 9.899 -4.733 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.803 11.711 -6.680 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.153 10.683 -7.118 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.943 10.219 -4.124 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.022 11.068 -2.991 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.149 11.983 -4.243 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.998 9.559 -7.616 1.00 0.00 H new ATOM 0 HD12 ILE A 17 40.886 8.671 -6.355 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.515 9.716 -5.911 1.00 0.00 H new ATOM 329 N ILE A 18 41.592 13.850 -3.877 1.00 0.00 N ATOM 330 CA ILE A 18 40.907 15.148 -3.886 1.00 0.00 C ATOM 331 C ILE A 18 41.929 16.263 -3.697 1.00 0.00 C ATOM 332 O ILE A 18 42.141 17.088 -4.587 1.00 0.00 O ATOM 333 CB ILE A 18 39.873 15.258 -2.737 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.806 14.144 -2.856 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.212 16.660 -2.751 1.00 0.00 C ATOM 336 CD1 ILE A 18 38.102 14.177 -4.225 1.00 0.00 C ATOM 0 H ILE A 18 41.618 13.391 -2.967 1.00 0.00 H new ATOM 0 HA ILE A 18 40.391 15.238 -4.842 1.00 0.00 H new ATOM 0 HB ILE A 18 40.389 15.128 -1.786 1.00 0.00 H new ATOM 0 HG12 ILE A 18 39.277 13.172 -2.712 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.067 14.261 -2.063 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.487 16.728 -1.940 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.978 17.425 -2.619 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.706 16.814 -3.704 1.00 0.00 H new ATOM 0 HD11 ILE A 18 37.360 13.380 -4.272 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.609 15.140 -4.358 1.00 0.00 H new ATOM 0 HD13 ILE A 18 38.838 14.034 -5.016 1.00 0.00 H new ATOM 348 N GLY A 19 42.558 16.276 -2.527 1.00 0.00 N ATOM 349 CA GLY A 19 43.555 17.281 -2.213 1.00 0.00 C ATOM 350 C GLY A 19 43.919 17.260 -0.742 1.00 0.00 C ATOM 351 O GLY A 19 44.902 17.873 -0.326 1.00 0.00 O ATOM 0 H GLY A 19 42.392 15.599 -1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 19 44.449 17.109 -2.813 1.00 0.00 H new ATOM 0 HA3 GLY A 19 43.176 18.267 -2.481 1.00 0.00 H new ATOM 355 N GLY A 20 43.119 16.545 0.047 1.00 0.00 N ATOM 356 CA GLY A 20 43.361 16.443 1.477 1.00 0.00 C ATOM 357 C GLY A 20 42.950 17.701 2.217 1.00 0.00 C ATOM 358 O GLY A 20 42.087 17.662 3.094 1.00 0.00 O ATOM 0 H GLY A 20 42.302 16.031 -0.282 1.00 0.00 H new ATOM 0 HA2 GLY A 20 42.811 15.592 1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 20 44.419 16.249 1.652 1.00 0.00 H new ATOM 362 N ALA A 21 43.573 18.820 1.865 1.00 0.00 N ATOM 363 CA ALA A 21 43.263 20.091 2.509 1.00 0.00 C ATOM 364 C ALA A 21 41.759 20.345 2.506 1.00 0.00 C ATOM 365 O ALA A 21 41.179 20.716 3.527 1.00 0.00 O ATOM 366 CB ALA A 21 43.979 21.223 1.786 1.00 0.00 C ATOM 0 H ALA A 21 44.291 18.873 1.142 1.00 0.00 H new ATOM 0 HA ALA A 21 43.604 20.048 3.543 1.00 0.00 H new ATOM 0 HB1 ALA A 21 43.744 22.171 2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 21 45.055 21.054 1.821 1.00 0.00 H new ATOM 0 HB3 ALA A 21 43.651 21.256 0.747 1.00 0.00 H new ATOM 372 N ALA A 22 41.131 20.145 1.349 1.00 0.00 N ATOM 373 CA ALA A 22 39.692 20.358 1.218 1.00 0.00 C ATOM 374 C ALA A 22 38.915 19.176 1.790 1.00 0.00 C ATOM 375 O ALA A 22 37.689 19.221 1.896 1.00 0.00 O ATOM 376 CB ALA A 22 39.332 20.551 -0.247 1.00 0.00 C ATOM 0 H ALA A 22 41.593 19.837 0.493 1.00 0.00 H new ATOM 0 HA ALA A 22 39.422 21.252 1.780 1.00 0.00 H new ATOM 0 HB1 ALA A 22 38.258 20.710 -0.340 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.862 21.418 -0.641 1.00 0.00 H new ATOM 0 HB3 ALA A 22 39.618 19.664 -0.812 1.00 0.00 H new ATOM 382 N LEU A 23 39.636 18.116 2.160 1.00 0.00 N ATOM 383 CA LEU A 23 39.009 16.916 2.727 1.00 0.00 C ATOM 384 C LEU A 23 39.834 16.395 3.900 1.00 0.00 C ATOM 385 O LEU A 23 40.414 15.311 3.833 1.00 0.00 O ATOM 386 CB LEU A 23 38.895 15.825 1.650 1.00 0.00 C ATOM 387 CG LEU A 23 37.954 14.687 2.129 1.00 0.00 C ATOM 388 CD1 LEU A 23 36.488 15.033 1.823 1.00 0.00 C ATOM 389 CD2 LEU A 23 38.312 13.380 1.408 1.00 0.00 C ATOM 0 H LEU A 23 40.651 18.062 2.078 1.00 0.00 H new ATOM 0 HA LEU A 23 38.012 17.177 3.082 1.00 0.00 H new ATOM 0 HB2 LEU A 23 38.512 16.257 0.725 1.00 0.00 H new ATOM 0 HB3 LEU A 23 39.882 15.420 1.428 1.00 0.00 H new ATOM 0 HG LEU A 23 38.080 14.569 3.205 1.00 0.00 H new ATOM 0 HD11 LEU A 23 35.844 14.223 2.166 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.217 15.955 2.337 1.00 0.00 H new ATOM 0 HD13 LEU A 23 36.362 15.166 0.749 1.00 0.00 H new ATOM 0 HD21 LEU A 23 37.649 12.584 1.747 1.00 0.00 H new ATOM 0 HD22 LEU A 23 38.197 13.514 0.332 1.00 0.00 H new ATOM 0 HD23 LEU A 23 39.345 13.112 1.632 1.00 0.00 H new ATOM 401 N ASP A 24 39.876 17.177 4.971 1.00 0.00 N ATOM 402 CA ASP A 24 40.628 16.797 6.161 1.00 0.00 C ATOM 403 C ASP A 24 40.294 17.737 7.313 1.00 0.00 C ATOM 404 O ASP A 24 40.438 17.381 8.483 1.00 0.00 O ATOM 405 CB ASP A 24 42.129 16.853 5.872 1.00 0.00 C ATOM 406 CG ASP A 24 42.902 16.332 7.085 1.00 0.00 C ATOM 407 OD1 ASP A 24 43.847 16.991 7.488 1.00 0.00 O ATOM 408 OD2 ASP A 24 42.537 15.283 7.591 1.00 0.00 O ATOM 0 H ASP A 24 39.400 18.076 5.041 1.00 0.00 H new ATOM 0 HA ASP A 24 40.354 15.779 6.438 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.363 16.253 4.993 1.00 0.00 H new ATOM 0 HB3 ASP A 24 42.429 17.877 5.648 1.00 0.00 H new ATOM 413 N HIS A 25 39.845 18.941 6.970 1.00 0.00 N ATOM 414 CA HIS A 25 39.486 19.937 7.975 1.00 0.00 C ATOM 415 C HIS A 25 38.111 19.635 8.566 1.00 0.00 C ATOM 416 O HIS A 25 37.381 20.546 8.957 1.00 0.00 O ATOM 417 CB HIS A 25 39.484 21.334 7.344 1.00 0.00 C ATOM 418 CG HIS A 25 38.400 21.424 6.302 1.00 0.00 C ATOM 419 ND1 HIS A 25 37.649 20.463 5.670 1.00 0.00 N flip ATOM 420 CD2 HIS A 25 37.974 22.637 5.784 1.00 0.00 C flip ATOM 421 CE1 HIS A 25 36.771 21.068 4.775 1.00 0.00 C flip ATOM 422 NE2 HIS A 25 37.009 22.378 4.885 1.00 0.00 N flip ATOM 0 H HIS A 25 39.721 19.250 6.006 1.00 0.00 H new ATOM 0 HA HIS A 25 40.224 19.902 8.777 1.00 0.00 H new ATOM 0 HB2 HIS A 25 39.325 22.090 8.113 1.00 0.00 H new ATOM 0 HB3 HIS A 25 40.454 21.539 6.891 1.00 0.00 H new ATOM 0 HD2 HIS A 25 38.349 23.613 6.054 1.00 0.00 H new ATOM 0 HE1 HIS A 25 36.053 20.583 4.131 1.00 0.00 H new ATOM 0 HE2 HIS A 25 36.518 23.095 4.351 1.00 0.00 H new ATOM 430 N LEU A 26 37.765 18.353 8.625 1.00 0.00 N ATOM 431 CA LEU A 26 36.474 17.946 9.171 1.00 0.00 C ATOM 432 C LEU A 26 36.273 18.558 10.556 1.00 0.00 C ATOM 433 O LEU A 26 35.189 19.044 10.879 1.00 0.00 O ATOM 434 CB LEU A 26 36.402 16.411 9.259 1.00 0.00 C ATOM 435 CG LEU A 26 36.112 15.809 7.876 1.00 0.00 C ATOM 436 CD1 LEU A 26 37.226 16.192 6.892 1.00 0.00 C ATOM 437 CD2 LEU A 26 36.034 14.285 7.998 1.00 0.00 C ATOM 0 H LEU A 26 38.354 17.584 8.305 1.00 0.00 H new ATOM 0 HA LEU A 26 35.683 18.302 8.511 1.00 0.00 H new ATOM 0 HB2 LEU A 26 37.343 16.018 9.644 1.00 0.00 H new ATOM 0 HB3 LEU A 26 35.622 16.117 9.962 1.00 0.00 H new ATOM 0 HG LEU A 26 35.164 16.198 7.504 1.00 0.00 H new ATOM 0 HD11 LEU A 26 37.012 15.761 5.914 1.00 0.00 H new ATOM 0 HD12 LEU A 26 37.278 17.277 6.806 1.00 0.00 H new ATOM 0 HD13 LEU A 26 38.180 15.810 7.256 1.00 0.00 H new ATOM 0 HD21 LEU A 26 35.828 13.852 7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 26 36.983 13.901 8.373 1.00 0.00 H new ATOM 0 HD23 LEU A 26 35.235 14.016 8.689 1.00 0.00 H new TER 449 LEU A 26