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+ 159:sc=-0.00601 (180deg=-0.416) 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=-0.00836 X(o=-0.0084,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 58.928 1.330 -4.153 1.00 0.00 N ATOM 2 CA GLY A 1 57.700 1.571 -3.417 1.00 0.00 C ATOM 3 C GLY A 1 57.804 2.790 -2.522 1.00 0.00 C ATOM 4 O GLY A 1 57.091 3.774 -2.713 1.00 0.00 O ATOM 0 H1 GLY A 1 58.814 0.488 -4.752 1.00 0.00 H new ATOM 0 H2 GLY A 1 59.142 2.154 -4.751 1.00 0.00 H new ATOM 0 H3 GLY A 1 59.709 1.175 -3.484 1.00 0.00 H new ATOM 0 HA2 GLY A 1 56.877 1.706 -4.119 1.00 0.00 H new ATOM 0 HA3 GLY A 1 57.462 0.696 -2.812 1.00 0.00 H new ATOM 10 N ARG A 2 58.698 2.722 -1.539 1.00 0.00 N ATOM 11 CA ARG A 2 58.891 3.833 -0.611 1.00 0.00 C ATOM 12 C ARG A 2 59.696 4.949 -1.268 1.00 0.00 C ATOM 13 O ARG A 2 60.802 5.268 -0.832 1.00 0.00 O ATOM 14 CB ARG A 2 59.623 3.345 0.641 1.00 0.00 C ATOM 15 CG ARG A 2 58.814 2.230 1.307 1.00 0.00 C ATOM 16 CD ARG A 2 59.624 1.624 2.453 1.00 0.00 C ATOM 17 NE ARG A 2 60.764 0.842 1.896 1.00 0.00 N ATOM 18 CZ ARG A 2 61.636 0.296 2.699 1.00 0.00 C ATOM 19 NH1 ARG A 2 62.081 0.964 3.728 1.00 0.00 N ATOM 20 NH2 ARG A 2 62.062 -0.917 2.474 1.00 0.00 N ATOM 0 H ARG A 2 59.297 1.915 -1.365 1.00 0.00 H new ATOM 0 HA ARG A 2 57.912 4.223 -0.333 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.615 2.979 0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.764 4.172 1.337 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.871 2.626 1.684 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.566 1.460 0.576 1.00 0.00 H new ATOM 0 HD2 ARG A 2 59.995 2.413 3.107 1.00 0.00 H new ATOM 0 HD3 ARG A 2 58.989 0.979 3.060 1.00 0.00 H new ATOM 0 HE ARG A 2 60.863 0.733 0.887 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.747 1.912 3.904 1.00 0.00 H new ATOM 0 HH12 ARG A 2 62.763 0.538 4.356 1.00 0.00 H new ATOM 0 HH21 ARG A 2 61.713 -1.439 1.670 1.00 0.00 H new ATOM 0 HH22 ARG A 2 62.744 -1.343 3.102 1.00 0.00 H new ATOM 34 N ARG A 3 59.132 5.540 -2.318 1.00 0.00 N ATOM 35 CA ARG A 3 59.805 6.622 -3.032 1.00 0.00 C ATOM 36 C ARG A 3 59.632 7.945 -2.289 1.00 0.00 C ATOM 37 O ARG A 3 60.600 8.672 -2.068 1.00 0.00 O ATOM 38 CB ARG A 3 59.229 6.748 -4.444 1.00 0.00 C ATOM 39 CG ARG A 3 59.316 5.395 -5.153 1.00 0.00 C ATOM 40 CD ARG A 3 58.849 5.544 -6.602 1.00 0.00 C ATOM 41 NE ARG A 3 59.801 6.423 -7.342 1.00 0.00 N ATOM 42 CZ ARG A 3 60.957 5.955 -7.732 1.00 0.00 C ATOM 43 NH1 ARG A 3 62.036 6.672 -7.581 1.00 0.00 N ATOM 44 NH2 ARG A 3 61.032 4.770 -8.274 1.00 0.00 N ATOM 0 H ARG A 3 58.216 5.290 -2.692 1.00 0.00 H new ATOM 0 HA ARG A 3 60.868 6.389 -3.091 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.192 7.080 -4.397 1.00 0.00 H new ATOM 0 HB3 ARG A 3 59.780 7.502 -5.007 1.00 0.00 H new ATOM 0 HG2 ARG A 3 60.341 5.025 -5.127 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.699 4.661 -4.635 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.793 4.566 -7.080 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.846 5.970 -6.630 1.00 0.00 H new ATOM 0 HE ARG A 3 59.549 7.391 -7.544 1.00 0.00 H new ATOM 0 HH11 ARG A 3 61.978 7.598 -7.158 1.00 0.00 H new ATOM 0 HH12 ARG A 3 62.938 6.306 -7.886 1.00 0.00 H new ATOM 0 HH21 ARG A 3 60.188 4.209 -8.393 1.00 0.00 H new ATOM 0 HH22 ARG A 3 61.934 4.405 -8.578 1.00 0.00 H new ATOM 58 N LYS A 4 58.390 8.252 -1.911 1.00 0.00 N ATOM 59 CA LYS A 4 58.087 9.495 -1.191 1.00 0.00 C ATOM 60 C LYS A 4 57.966 9.237 0.309 1.00 0.00 C ATOM 61 O LYS A 4 57.397 10.045 1.042 1.00 0.00 O ATOM 62 CB LYS A 4 56.777 10.087 -1.714 1.00 0.00 C ATOM 63 CG LYS A 4 56.847 10.206 -3.242 1.00 0.00 C ATOM 64 CD LYS A 4 55.591 10.920 -3.788 1.00 0.00 C ATOM 65 CE LYS A 4 55.746 12.446 -3.691 1.00 0.00 C ATOM 66 NZ LYS A 4 54.610 13.103 -4.397 1.00 0.00 N ATOM 0 H LYS A 4 57.578 7.661 -2.090 1.00 0.00 H new ATOM 0 HA LYS A 4 58.903 10.198 -1.359 1.00 0.00 H new ATOM 0 HB2 LYS A 4 55.938 9.454 -1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.605 11.067 -1.269 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.741 10.760 -3.529 1.00 0.00 H new ATOM 0 HG3 LYS A 4 56.931 9.214 -3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.426 10.632 -4.826 1.00 0.00 H new ATOM 0 HD3 LYS A 4 54.713 10.602 -3.225 1.00 0.00 H new ATOM 0 HE2 LYS A 4 55.767 12.755 -2.646 1.00 0.00 H new ATOM 0 HE3 LYS A 4 56.692 12.756 -4.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 54.712 14.136 -4.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 54.610 12.816 -5.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 53.714 12.816 -3.955 1.00 0.00 H new ATOM 80 N ARG A 5 58.509 8.109 0.758 1.00 0.00 N ATOM 81 CA ARG A 5 58.460 7.760 2.175 1.00 0.00 C ATOM 82 C ARG A 5 57.023 7.787 2.692 1.00 0.00 C ATOM 83 O ARG A 5 56.579 8.782 3.264 1.00 0.00 O ATOM 84 CB ARG A 5 59.313 8.742 2.988 1.00 0.00 C ATOM 85 CG ARG A 5 60.781 8.718 2.504 1.00 0.00 C ATOM 86 CD ARG A 5 61.557 7.581 3.185 1.00 0.00 C ATOM 87 NE ARG A 5 61.509 7.761 4.664 1.00 0.00 N ATOM 88 CZ ARG A 5 61.830 6.773 5.454 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.981 5.805 5.668 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.002 6.753 6.030 1.00 0.00 N ATOM 0 H ARG A 5 58.984 7.426 0.168 1.00 0.00 H new ATOM 0 HA ARG A 5 58.855 6.751 2.290 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.909 9.750 2.891 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.269 8.481 4.045 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.811 8.589 1.422 1.00 0.00 H new ATOM 0 HG3 ARG A 5 61.258 9.673 2.724 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.126 6.618 2.911 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.592 7.577 2.842 1.00 0.00 H new ATOM 0 HE ARG A 5 61.225 8.657 5.059 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.066 5.820 5.218 1.00 0.00 H new ATOM 0 HH12 ARG A 5 61.233 5.033 6.286 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.666 7.509 5.862 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.254 5.981 6.648 1.00 0.00 H new ATOM 104 N LYS A 6 56.305 6.684 2.494 1.00 0.00 N ATOM 105 CA LYS A 6 54.920 6.583 2.949 1.00 0.00 C ATOM 106 C LYS A 6 54.133 7.839 2.574 1.00 0.00 C ATOM 107 O LYS A 6 53.721 8.607 3.443 1.00 0.00 O ATOM 108 CB LYS A 6 54.884 6.383 4.474 1.00 0.00 C ATOM 109 CG LYS A 6 55.246 4.933 4.830 1.00 0.00 C ATOM 110 CD LYS A 6 56.620 4.571 4.243 1.00 0.00 C ATOM 111 CE LYS A 6 57.166 3.319 4.936 1.00 0.00 C ATOM 112 NZ LYS A 6 56.136 2.243 4.899 1.00 0.00 N ATOM 0 H LYS A 6 56.657 5.850 2.023 1.00 0.00 H new ATOM 0 HA LYS A 6 54.458 5.726 2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.583 7.068 4.954 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.891 6.621 4.856 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.261 4.809 5.913 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.486 4.255 4.442 1.00 0.00 H new ATOM 0 HD2 LYS A 6 56.533 4.396 3.171 1.00 0.00 H new ATOM 0 HD3 LYS A 6 57.313 5.402 4.375 1.00 0.00 H new ATOM 0 HE2 LYS A 6 58.076 2.983 4.440 1.00 0.00 H new ATOM 0 HE3 LYS A 6 57.432 3.548 5.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.594 1.319 5.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.444 2.398 5.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 55.649 2.260 3.980 1.00 0.00 H new ATOM 126 N TRP A 7 53.925 8.037 1.277 1.00 0.00 N ATOM 127 CA TRP A 7 53.184 9.200 0.800 1.00 0.00 C ATOM 128 C TRP A 7 52.906 9.076 -0.694 1.00 0.00 C ATOM 129 O TRP A 7 52.412 10.009 -1.324 1.00 0.00 O ATOM 130 CB TRP A 7 53.985 10.479 1.068 1.00 0.00 C ATOM 131 CG TRP A 7 53.118 11.677 0.835 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.251 12.544 -0.195 1.00 0.00 C ATOM 133 CD2 TRP A 7 51.990 12.149 1.627 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.278 13.523 -0.088 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.474 13.327 1.017 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.366 11.677 2.809 1.00 0.00 C ATOM 137 CZ2 TRP A 7 50.375 14.016 1.560 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.260 12.366 3.360 1.00 0.00 C ATOM 139 CH2 TRP A 7 49.766 13.534 2.735 1.00 0.00 C ATOM 0 H TRP A 7 54.256 7.413 0.541 1.00 0.00 H new ATOM 0 HA TRP A 7 52.235 9.249 1.335 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.355 10.480 2.093 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.857 10.517 0.415 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.996 12.482 -0.975 1.00 0.00 H new ATOM 0 HE1 TRP A 7 52.168 14.295 -0.746 1.00 0.00 H new ATOM 0 HE3 TRP A 7 51.737 10.785 3.292 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 50.001 14.908 1.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 49.792 11.999 4.261 1.00 0.00 H new ATOM 0 HH2 TRP A 7 48.921 14.057 3.159 1.00 0.00 H new ATOM 150 N LEU A 8 53.234 7.915 -1.252 1.00 0.00 N ATOM 151 CA LEU A 8 53.023 7.677 -2.674 1.00 0.00 C ATOM 152 C LEU A 8 51.568 7.982 -3.036 1.00 0.00 C ATOM 153 O LEU A 8 51.275 8.969 -3.711 1.00 0.00 O ATOM 154 CB LEU A 8 53.373 6.208 -3.061 1.00 0.00 C ATOM 155 CG LEU A 8 54.437 5.587 -2.115 1.00 0.00 C ATOM 156 CD1 LEU A 8 55.597 6.589 -1.834 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.763 5.100 -0.790 1.00 0.00 C ATOM 0 H LEU A 8 53.644 7.130 -0.745 1.00 0.00 H new ATOM 0 HA LEU A 8 53.686 8.337 -3.233 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.468 5.602 -3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.743 6.183 -4.086 1.00 0.00 H new ATOM 0 HG LEU A 8 54.877 4.721 -2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 8 56.325 6.125 -1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 8 56.082 6.857 -2.773 1.00 0.00 H new ATOM 0 HD13 LEU A 8 55.196 7.487 -1.363 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.519 4.667 -0.135 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.291 5.946 -0.290 1.00 0.00 H new ATOM 0 HD23 LEU A 8 53.009 4.348 -1.021 1.00 0.00 H new ATOM 169 N ARG A 9 50.666 7.120 -2.577 1.00 0.00 N ATOM 170 CA ARG A 9 49.244 7.286 -2.845 1.00 0.00 C ATOM 171 C ARG A 9 48.442 6.267 -2.044 1.00 0.00 C ATOM 172 O ARG A 9 47.271 6.022 -2.334 1.00 0.00 O ATOM 173 CB ARG A 9 48.958 7.128 -4.352 1.00 0.00 C ATOM 174 CG ARG A 9 49.789 5.975 -4.942 1.00 0.00 C ATOM 175 CD ARG A 9 49.447 4.649 -4.248 1.00 0.00 C ATOM 176 NE ARG A 9 49.855 3.516 -5.127 1.00 0.00 N ATOM 177 CZ ARG A 9 51.121 3.245 -5.293 1.00 0.00 C ATOM 178 NH1 ARG A 9 51.769 3.748 -6.308 1.00 0.00 N ATOM 179 NH2 ARG A 9 51.739 2.467 -4.446 1.00 0.00 N ATOM 0 H ARG A 9 50.896 6.299 -2.017 1.00 0.00 H new ATOM 0 HA ARG A 9 48.944 8.289 -2.542 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.897 6.936 -4.508 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.194 8.057 -4.872 1.00 0.00 H new ATOM 0 HG2 ARG A 9 49.596 5.892 -6.012 1.00 0.00 H new ATOM 0 HG3 ARG A 9 50.851 6.189 -4.825 1.00 0.00 H new ATOM 0 HD2 ARG A 9 49.960 4.584 -3.289 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.378 4.598 -4.041 1.00 0.00 H new ATOM 0 HE ARG A 9 49.146 2.954 -5.598 1.00 0.00 H new ATOM 0 HH11 ARG A 9 51.286 4.353 -6.972 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.758 3.536 -6.437 1.00 0.00 H new ATOM 0 HH21 ARG A 9 51.232 2.071 -3.654 1.00 0.00 H new ATOM 0 HH22 ARG A 9 52.728 2.255 -4.576 1.00 0.00 H new ATOM 193 N ARG A 10 49.085 5.675 -1.035 1.00 0.00 N ATOM 194 CA ARG A 10 48.429 4.677 -0.184 1.00 0.00 C ATOM 195 C ARG A 10 46.984 5.096 0.114 1.00 0.00 C ATOM 196 O ARG A 10 46.065 4.751 -0.630 1.00 0.00 O ATOM 197 CB ARG A 10 49.226 4.497 1.130 1.00 0.00 C ATOM 198 CG ARG A 10 49.933 5.812 1.500 1.00 0.00 C ATOM 199 CD ARG A 10 50.412 5.754 2.954 1.00 0.00 C ATOM 200 NE ARG A 10 51.024 7.062 3.328 1.00 0.00 N ATOM 201 CZ ARG A 10 50.262 8.086 3.605 1.00 0.00 C ATOM 202 NH1 ARG A 10 50.115 8.474 4.843 1.00 0.00 N ATOM 203 NH2 ARG A 10 49.650 8.723 2.646 1.00 0.00 N ATOM 0 H ARG A 10 50.055 5.868 -0.787 1.00 0.00 H new ATOM 0 HA ARG A 10 48.406 3.723 -0.711 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.554 4.197 1.934 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.960 3.700 1.014 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.780 5.979 0.835 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.252 6.652 1.365 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.575 5.530 3.615 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.139 4.952 3.077 1.00 0.00 H new ATOM 0 HE ARG A 10 52.039 7.157 3.367 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.595 7.977 5.594 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.520 9.274 5.060 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.766 8.422 1.678 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.055 9.523 2.863 1.00 0.00 H new ATOM 217 N ILE A 11 46.794 5.848 1.192 1.00 0.00 N ATOM 218 CA ILE A 11 45.462 6.319 1.563 1.00 0.00 C ATOM 219 C ILE A 11 45.124 7.582 0.776 1.00 0.00 C ATOM 220 O ILE A 11 43.961 7.976 0.679 1.00 0.00 O ATOM 221 CB ILE A 11 45.391 6.624 3.075 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.941 6.958 3.465 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.309 7.808 3.410 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.813 7.061 4.990 1.00 0.00 C ATOM 0 H ILE A 11 47.540 6.144 1.822 1.00 0.00 H new ATOM 0 HA ILE A 11 44.742 5.534 1.329 1.00 0.00 H new ATOM 0 HB ILE A 11 45.721 5.750 3.636 1.00 0.00 H new ATOM 0 HG12 ILE A 11 43.640 7.898 3.003 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.269 6.188 3.087 1.00 0.00 H new ATOM 0 HG21 ILE A 11 46.255 8.019 4.478 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.336 7.560 3.140 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.989 8.687 2.850 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.782 7.298 5.253 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.094 6.111 5.444 1.00 0.00 H new ATOM 0 HD13 ILE A 11 44.471 7.848 5.358 1.00 0.00 H new ATOM 236 N GLY A 12 46.149 8.207 0.200 1.00 0.00 N ATOM 237 CA GLY A 12 45.946 9.411 -0.582 1.00 0.00 C ATOM 238 C GLY A 12 44.951 9.181 -1.695 1.00 0.00 C ATOM 239 O GLY A 12 44.083 10.013 -1.954 1.00 0.00 O ATOM 0 H GLY A 12 47.119 7.898 0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.591 10.213 0.066 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.897 9.738 -1.003 1.00 0.00 H new ATOM 243 N LYS A 13 45.065 8.033 -2.347 1.00 0.00 N ATOM 244 CA LYS A 13 44.150 7.687 -3.427 1.00 0.00 C ATOM 245 C LYS A 13 42.704 7.912 -2.985 1.00 0.00 C ATOM 246 O LYS A 13 41.788 7.949 -3.806 1.00 0.00 O ATOM 247 CB LYS A 13 44.350 6.220 -3.812 1.00 0.00 C ATOM 248 CG LYS A 13 43.345 5.822 -4.899 1.00 0.00 C ATOM 249 CD LYS A 13 43.743 4.467 -5.500 1.00 0.00 C ATOM 250 CE LYS A 13 43.857 3.410 -4.391 1.00 0.00 C ATOM 251 NZ LYS A 13 43.780 2.050 -4.996 1.00 0.00 N ATOM 0 H LYS A 13 45.776 7.329 -2.150 1.00 0.00 H new ATOM 0 HA LYS A 13 44.357 8.322 -4.288 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.367 6.065 -4.171 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.221 5.585 -2.936 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.342 5.763 -4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.318 6.583 -5.679 1.00 0.00 H new ATOM 0 HD2 LYS A 13 43.002 4.155 -6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.694 4.559 -6.025 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.798 3.529 -3.855 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.057 3.542 -3.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 43.857 1.332 -4.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.871 1.940 -5.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 44.559 1.927 -5.675 1.00 0.00 H new ATOM 265 N GLY A 14 42.509 8.058 -1.670 1.00 0.00 N ATOM 266 CA GLY A 14 41.183 8.273 -1.100 1.00 0.00 C ATOM 267 C GLY A 14 40.957 9.711 -0.666 1.00 0.00 C ATOM 268 O GLY A 14 39.871 10.256 -0.865 1.00 0.00 O ATOM 0 H GLY A 14 43.260 8.030 -0.980 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.427 7.997 -1.835 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.050 7.614 -0.242 1.00 0.00 H new ATOM 272 N VAL A 15 41.979 10.333 -0.059 1.00 0.00 N ATOM 273 CA VAL A 15 41.862 11.724 0.412 1.00 0.00 C ATOM 274 C VAL A 15 42.652 12.676 -0.484 1.00 0.00 C ATOM 275 O VAL A 15 42.216 13.796 -0.748 1.00 0.00 O ATOM 276 CB VAL A 15 42.381 11.863 1.858 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.441 11.122 2.810 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.784 11.263 1.966 1.00 0.00 C ATOM 0 H VAL A 15 42.887 9.902 0.117 1.00 0.00 H new ATOM 0 HA VAL A 15 40.804 11.986 0.377 1.00 0.00 H new ATOM 0 HB VAL A 15 42.418 12.919 2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.807 11.220 3.832 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.441 11.550 2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.404 10.067 2.537 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.145 11.364 2.989 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.750 10.208 1.696 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.458 11.789 1.290 1.00 0.00 H new ATOM 288 N LYS A 16 43.814 12.232 -0.945 1.00 0.00 N ATOM 289 CA LYS A 16 44.645 13.067 -1.804 1.00 0.00 C ATOM 290 C LYS A 16 43.925 13.391 -3.110 1.00 0.00 C ATOM 291 O LYS A 16 43.919 14.540 -3.553 1.00 0.00 O ATOM 292 CB LYS A 16 45.967 12.361 -2.109 1.00 0.00 C ATOM 293 CG LYS A 16 46.902 13.328 -2.837 1.00 0.00 C ATOM 294 CD LYS A 16 48.264 12.662 -3.052 1.00 0.00 C ATOM 295 CE LYS A 16 49.183 13.616 -3.815 1.00 0.00 C ATOM 296 NZ LYS A 16 50.566 13.062 -3.839 1.00 0.00 N ATOM 0 H LYS A 16 44.200 11.310 -0.742 1.00 0.00 H new ATOM 0 HA LYS A 16 44.846 13.999 -1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.430 12.017 -1.184 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.788 11.479 -2.724 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.470 13.614 -3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.021 14.242 -2.255 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.709 12.402 -2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.143 11.733 -3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.817 13.754 -4.833 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.181 14.597 -3.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.191 13.711 -4.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.913 12.952 -2.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.561 12.135 -4.311 1.00 0.00 H new ATOM 310 N ILE A 17 43.322 12.378 -3.731 1.00 0.00 N ATOM 311 CA ILE A 17 42.613 12.590 -4.990 1.00 0.00 C ATOM 312 C ILE A 17 41.618 13.744 -4.851 1.00 0.00 C ATOM 313 O ILE A 17 41.360 14.467 -5.815 1.00 0.00 O ATOM 314 CB ILE A 17 41.872 11.306 -5.434 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.049 11.557 -6.714 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.931 10.845 -4.321 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.945 12.113 -7.834 1.00 0.00 C ATOM 0 H ILE A 17 43.310 11.417 -3.389 1.00 0.00 H new ATOM 0 HA ILE A 17 43.350 12.843 -5.752 1.00 0.00 H new ATOM 0 HB ILE A 17 42.617 10.538 -5.640 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.583 10.627 -7.041 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.243 12.260 -6.503 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.410 9.941 -4.636 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.508 10.636 -3.420 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.203 11.629 -4.112 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.346 12.283 -8.728 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.390 13.054 -7.511 1.00 0.00 H new ATOM 0 HD13 ILE A 17 42.735 11.396 -8.058 1.00 0.00 H new ATOM 329 N ILE A 18 41.070 13.922 -3.642 1.00 0.00 N ATOM 330 CA ILE A 18 40.113 15.008 -3.369 1.00 0.00 C ATOM 331 C ILE A 18 40.698 15.965 -2.324 1.00 0.00 C ATOM 332 O ILE A 18 41.632 16.712 -2.615 1.00 0.00 O ATOM 333 CB ILE A 18 38.753 14.451 -2.852 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.996 13.331 -1.802 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.945 13.897 -4.041 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.819 13.257 -0.817 1.00 0.00 C ATOM 0 H ILE A 18 41.271 13.330 -2.836 1.00 0.00 H new ATOM 0 HA ILE A 18 39.934 15.539 -4.304 1.00 0.00 H new ATOM 0 HB ILE A 18 38.191 15.255 -2.376 1.00 0.00 H new ATOM 0 HG12 ILE A 18 39.118 12.372 -2.305 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.921 13.527 -1.260 1.00 0.00 H new ATOM 0 HG21 ILE A 18 36.992 13.506 -3.683 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.762 14.695 -4.760 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.508 13.097 -4.522 1.00 0.00 H new ATOM 0 HD11 ILE A 18 38.004 12.468 -0.088 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.716 14.211 -0.301 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.901 13.039 -1.363 1.00 0.00 H new ATOM 348 N GLY A 19 40.148 15.939 -1.113 1.00 0.00 N ATOM 349 CA GLY A 19 40.627 16.803 -0.049 1.00 0.00 C ATOM 350 C GLY A 19 40.098 16.377 1.307 1.00 0.00 C ATOM 351 O GLY A 19 40.215 17.112 2.288 1.00 0.00 O ATOM 0 H GLY A 19 39.374 15.330 -0.849 1.00 0.00 H new ATOM 0 HA2 GLY A 19 41.717 16.790 -0.034 1.00 0.00 H new ATOM 0 HA3 GLY A 19 40.323 17.830 -0.251 1.00 0.00 H new ATOM 355 N GLY A 20 39.512 15.186 1.360 1.00 0.00 N ATOM 356 CA GLY A 20 38.966 14.673 2.604 1.00 0.00 C ATOM 357 C GLY A 20 37.694 15.393 3.006 1.00 0.00 C ATOM 358 O GLY A 20 36.962 14.939 3.885 1.00 0.00 O ATOM 0 H GLY A 20 39.405 14.563 0.559 1.00 0.00 H new ATOM 0 HA2 GLY A 20 38.761 13.608 2.498 1.00 0.00 H new ATOM 0 HA3 GLY A 20 39.708 14.778 3.396 1.00 0.00 H new ATOM 362 N ALA A 21 37.431 16.523 2.357 1.00 0.00 N ATOM 363 CA ALA A 21 36.237 17.307 2.656 1.00 0.00 C ATOM 364 C ALA A 21 34.996 16.633 2.078 1.00 0.00 C ATOM 365 O ALA A 21 34.028 16.372 2.795 1.00 0.00 O ATOM 366 CB ALA A 21 36.381 18.706 2.076 1.00 0.00 C ATOM 0 H ALA A 21 38.024 16.915 1.625 1.00 0.00 H new ATOM 0 HA ALA A 21 36.125 17.374 3.738 1.00 0.00 H new ATOM 0 HB1 ALA A 21 35.487 19.287 2.302 1.00 0.00 H new ATOM 0 HB2 ALA A 21 37.252 19.194 2.515 1.00 0.00 H new ATOM 0 HB3 ALA A 21 36.508 18.641 0.995 1.00 0.00 H new ATOM 372 N ALA A 22 35.031 16.354 0.780 1.00 0.00 N ATOM 373 CA ALA A 22 33.903 15.710 0.115 1.00 0.00 C ATOM 374 C ALA A 22 33.585 14.371 0.772 1.00 0.00 C ATOM 375 O ALA A 22 32.540 13.775 0.512 1.00 0.00 O ATOM 376 CB ALA A 22 34.224 15.501 -1.357 1.00 0.00 C ATOM 0 H ALA A 22 35.822 16.562 0.170 1.00 0.00 H new ATOM 0 HA ALA A 22 33.030 16.356 0.206 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.379 15.020 -1.849 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.417 16.465 -1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 22 35.107 14.868 -1.451 1.00 0.00 H new ATOM 382 N LEU A 23 34.492 13.904 1.624 1.00 0.00 N ATOM 383 CA LEU A 23 34.296 12.632 2.311 1.00 0.00 C ATOM 384 C LEU A 23 33.135 12.732 3.299 1.00 0.00 C ATOM 385 O LEU A 23 32.475 11.737 3.601 1.00 0.00 O ATOM 386 CB LEU A 23 35.581 12.239 3.058 1.00 0.00 C ATOM 387 CG LEU A 23 35.520 10.754 3.502 1.00 0.00 C ATOM 388 CD1 LEU A 23 35.982 9.828 2.366 1.00 0.00 C ATOM 389 CD2 LEU A 23 36.439 10.537 4.711 1.00 0.00 C ATOM 0 H LEU A 23 35.363 14.382 1.854 1.00 0.00 H new ATOM 0 HA LEU A 23 34.060 11.868 1.570 1.00 0.00 H new ATOM 0 HB2 LEU A 23 36.446 12.397 2.413 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.712 12.880 3.930 1.00 0.00 H new ATOM 0 HG LEU A 23 34.488 10.520 3.763 1.00 0.00 H new ATOM 0 HD11 LEU A 23 35.931 8.791 2.698 1.00 0.00 H new ATOM 0 HD12 LEU A 23 35.334 9.963 1.500 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.009 10.072 2.093 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.393 9.493 5.020 1.00 0.00 H new ATOM 0 HD22 LEU A 23 37.464 10.791 4.439 1.00 0.00 H new ATOM 0 HD23 LEU A 23 36.114 11.173 5.534 1.00 0.00 H new ATOM 401 N ASP A 24 32.889 13.942 3.798 1.00 0.00 N ATOM 402 CA ASP A 24 31.806 14.168 4.753 1.00 0.00 C ATOM 403 C ASP A 24 31.338 15.619 4.697 1.00 0.00 C ATOM 404 O ASP A 24 31.353 16.327 5.705 1.00 0.00 O ATOM 405 CB ASP A 24 32.281 13.839 6.170 1.00 0.00 C ATOM 406 CG ASP A 24 31.113 13.981 7.148 1.00 0.00 C ATOM 407 OD1 ASP A 24 30.008 13.622 6.776 1.00 0.00 O ATOM 408 OD2 ASP A 24 31.344 14.443 8.252 1.00 0.00 O ATOM 0 H ASP A 24 33.422 14.778 3.558 1.00 0.00 H new ATOM 0 HA ASP A 24 30.972 13.517 4.489 1.00 0.00 H new ATOM 0 HB2 ASP A 24 32.677 12.824 6.205 1.00 0.00 H new ATOM 0 HB3 ASP A 24 33.092 14.508 6.457 1.00 0.00 H new ATOM 413 N HIS A 25 30.924 16.055 3.513 1.00 0.00 N ATOM 414 CA HIS A 25 30.453 17.425 3.335 1.00 0.00 C ATOM 415 C HIS A 25 29.332 17.738 4.321 1.00 0.00 C ATOM 416 O HIS A 25 28.441 16.918 4.543 1.00 0.00 O ATOM 417 CB HIS A 25 29.947 17.618 1.904 1.00 0.00 C ATOM 418 CG HIS A 25 29.608 19.067 1.683 1.00 0.00 C ATOM 419 ND1 HIS A 25 30.507 20.086 1.957 1.00 0.00 N ATOM 420 CD2 HIS A 25 28.473 19.683 1.216 1.00 0.00 C ATOM 421 CE1 HIS A 25 29.905 21.250 1.654 1.00 0.00 C ATOM 422 NE2 HIS A 25 28.663 21.062 1.199 1.00 0.00 N ATOM 0 H HIS A 25 30.904 15.485 2.667 1.00 0.00 H new ATOM 0 HA HIS A 25 31.284 18.105 3.522 1.00 0.00 H new ATOM 0 HB2 HIS A 25 30.708 17.299 1.192 1.00 0.00 H new ATOM 0 HB3 HIS A 25 29.068 16.997 1.731 1.00 0.00 H new ATOM 0 HD2 HIS A 25 27.571 19.175 0.909 1.00 0.00 H new ATOM 0 HE1 HIS A 25 30.369 22.219 1.765 1.00 0.00 H new ATOM 0 HE2 HIS A 25 27.997 21.776 0.903 1.00 0.00 H new ATOM 430 N LEU A 26 29.382 18.929 4.909 1.00 0.00 N ATOM 431 CA LEU A 26 28.363 19.338 5.870 1.00 0.00 C ATOM 432 C LEU A 26 27.047 19.625 5.148 1.00 0.00 C ATOM 433 O LEU A 26 26.004 19.789 5.780 1.00 0.00 O ATOM 434 CB LEU A 26 28.831 20.592 6.629 1.00 0.00 C ATOM 435 CG LEU A 26 29.838 20.209 7.723 1.00 0.00 C ATOM 436 CD1 LEU A 26 31.048 19.500 7.100 1.00 0.00 C ATOM 437 CD2 LEU A 26 30.301 21.478 8.446 1.00 0.00 C ATOM 0 H LEU A 26 30.110 19.623 4.739 1.00 0.00 H new ATOM 0 HA LEU A 26 28.205 18.529 6.584 1.00 0.00 H new ATOM 0 HB2 LEU A 26 29.289 21.296 5.934 1.00 0.00 H new ATOM 0 HB3 LEU A 26 27.974 21.096 7.075 1.00 0.00 H new ATOM 0 HG LEU A 26 29.361 19.533 8.433 1.00 0.00 H new ATOM 0 HD11 LEU A 26 31.756 19.232 7.884 1.00 0.00 H new ATOM 0 HD12 LEU A 26 30.716 18.597 6.587 1.00 0.00 H new ATOM 0 HD13 LEU A 26 31.532 20.166 6.386 1.00 0.00 H new ATOM 0 HD21 LEU A 26 31.016 21.213 9.224 1.00 0.00 H new ATOM 0 HD22 LEU A 26 30.775 22.151 7.732 1.00 0.00 H new ATOM 0 HD23 LEU A 26 29.441 21.974 8.897 1.00 0.00 H new TER 449 LEU A 26