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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -158:sc= -0.839 (180deg=-1.47) USER MOD Single : A 6 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.501) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 154:sc= -0.0717 (180deg=-0.57) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.679 -1.848 3.878 1.00 0.00 N ATOM 2 CA GLY A 1 55.195 -1.250 2.647 1.00 0.00 C ATOM 3 C GLY A 1 55.550 0.221 2.553 1.00 0.00 C ATOM 4 O GLY A 1 54.979 1.053 3.257 1.00 0.00 O ATOM 0 H1 GLY A 1 55.415 -2.854 3.902 1.00 0.00 H new ATOM 0 H2 GLY A 1 56.714 -1.760 3.923 1.00 0.00 H new ATOM 0 H3 GLY A 1 55.255 -1.359 4.692 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.619 -1.781 1.795 1.00 0.00 H new ATOM 0 HA3 GLY A 1 54.113 -1.366 2.588 1.00 0.00 H new ATOM 10 N ARG A 2 56.497 0.541 1.677 1.00 0.00 N ATOM 11 CA ARG A 2 56.923 1.925 1.500 1.00 0.00 C ATOM 12 C ARG A 2 57.866 2.046 0.307 1.00 0.00 C ATOM 13 O ARG A 2 58.963 2.592 0.423 1.00 0.00 O ATOM 14 CB ARG A 2 57.626 2.421 2.765 1.00 0.00 C ATOM 15 CG ARG A 2 58.702 1.416 3.179 1.00 0.00 C ATOM 16 CD ARG A 2 59.529 1.997 4.328 1.00 0.00 C ATOM 17 NE ARG A 2 60.424 0.941 4.880 1.00 0.00 N ATOM 18 CZ ARG A 2 61.431 0.503 4.174 1.00 0.00 C ATOM 19 NH1 ARG A 2 62.652 0.799 4.526 1.00 0.00 N ATOM 20 NH2 ARG A 2 61.217 -0.231 3.116 1.00 0.00 N ATOM 0 H ARG A 2 56.981 -0.133 1.083 1.00 0.00 H new ATOM 0 HA ARG A 2 56.041 2.537 1.313 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.076 3.397 2.585 1.00 0.00 H new ATOM 0 HB3 ARG A 2 56.902 2.547 3.570 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.239 0.479 3.488 1.00 0.00 H new ATOM 0 HG3 ARG A 2 59.348 1.189 2.331 1.00 0.00 H new ATOM 0 HD2 ARG A 2 60.121 2.841 3.974 1.00 0.00 H new ATOM 0 HD3 ARG A 2 58.870 2.375 5.110 1.00 0.00 H new ATOM 0 HE ARG A 2 60.250 0.560 5.810 1.00 0.00 H new ATOM 0 HH11 ARG A 2 62.820 1.373 5.353 1.00 0.00 H new ATOM 0 HH12 ARG A 2 63.439 0.457 3.975 1.00 0.00 H new ATOM 0 HH21 ARG A 2 60.263 -0.463 2.840 1.00 0.00 H new ATOM 0 HH22 ARG A 2 62.004 -0.573 2.565 1.00 0.00 H new ATOM 34 N ARG A 3 57.430 1.535 -0.840 1.00 0.00 N ATOM 35 CA ARG A 3 58.245 1.592 -2.049 1.00 0.00 C ATOM 36 C ARG A 3 58.696 3.023 -2.325 1.00 0.00 C ATOM 37 O ARG A 3 59.586 3.256 -3.142 1.00 0.00 O ATOM 38 CB ARG A 3 57.446 1.066 -3.244 1.00 0.00 C ATOM 39 CG ARG A 3 56.144 1.859 -3.377 1.00 0.00 C ATOM 40 CD ARG A 3 55.312 1.284 -4.525 1.00 0.00 C ATOM 41 NE ARG A 3 54.966 -0.134 -4.226 1.00 0.00 N ATOM 42 CZ ARG A 3 54.200 -0.804 -5.042 1.00 0.00 C ATOM 43 NH1 ARG A 3 54.721 -1.690 -5.846 1.00 0.00 N ATOM 44 NH2 ARG A 3 52.913 -0.587 -5.055 1.00 0.00 N ATOM 0 H ARG A 3 56.525 1.080 -0.958 1.00 0.00 H new ATOM 0 HA ARG A 3 59.126 0.968 -1.900 1.00 0.00 H new ATOM 0 HB2 ARG A 3 58.035 1.157 -4.157 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.227 0.007 -3.110 1.00 0.00 H new ATOM 0 HG2 ARG A 3 55.580 1.812 -2.446 1.00 0.00 H new ATOM 0 HG3 ARG A 3 56.363 2.910 -3.564 1.00 0.00 H new ATOM 0 HD2 ARG A 3 54.403 1.871 -4.659 1.00 0.00 H new ATOM 0 HD3 ARG A 3 55.871 1.344 -5.459 1.00 0.00 H new ATOM 0 HE ARG A 3 55.328 -0.581 -3.383 1.00 0.00 H new ATOM 0 HH11 ARG A 3 55.727 -1.858 -5.836 1.00 0.00 H new ATOM 0 HH12 ARG A 3 54.122 -2.214 -6.484 1.00 0.00 H new ATOM 0 HH21 ARG A 3 52.506 0.106 -4.427 1.00 0.00 H new ATOM 0 HH22 ARG A 3 52.314 -1.111 -5.693 1.00 0.00 H new ATOM 58 N LYS A 4 58.077 3.978 -1.636 1.00 0.00 N ATOM 59 CA LYS A 4 58.422 5.386 -1.813 1.00 0.00 C ATOM 60 C LYS A 4 57.921 6.209 -0.628 1.00 0.00 C ATOM 61 O LYS A 4 57.097 7.110 -0.789 1.00 0.00 O ATOM 62 CB LYS A 4 57.804 5.919 -3.111 1.00 0.00 C ATOM 63 CG LYS A 4 58.422 7.280 -3.464 1.00 0.00 C ATOM 64 CD LYS A 4 57.579 7.974 -4.541 1.00 0.00 C ATOM 65 CE LYS A 4 57.461 7.077 -5.777 1.00 0.00 C ATOM 66 NZ LYS A 4 58.784 6.459 -6.076 1.00 0.00 N ATOM 0 H LYS A 4 57.339 3.805 -0.954 1.00 0.00 H new ATOM 0 HA LYS A 4 59.507 5.473 -1.870 1.00 0.00 H new ATOM 0 HB2 LYS A 4 57.974 5.211 -3.922 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.725 6.019 -2.996 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.477 7.906 -2.573 1.00 0.00 H new ATOM 0 HG3 LYS A 4 59.443 7.144 -3.821 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.587 8.198 -4.149 1.00 0.00 H new ATOM 0 HD3 LYS A 4 58.036 8.925 -4.815 1.00 0.00 H new ATOM 0 HE2 LYS A 4 56.716 6.300 -5.605 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.120 7.662 -6.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 58.814 6.170 -7.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 59.539 7.150 -5.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 58.923 5.625 -5.470 1.00 0.00 H new ATOM 80 N ARG A 5 58.427 5.894 0.560 1.00 0.00 N ATOM 81 CA ARG A 5 58.029 6.610 1.769 1.00 0.00 C ATOM 82 C ARG A 5 56.511 6.749 1.846 1.00 0.00 C ATOM 83 O ARG A 5 55.785 6.215 1.008 1.00 0.00 O ATOM 84 CB ARG A 5 58.670 7.999 1.785 1.00 0.00 C ATOM 85 CG ARG A 5 60.188 7.861 1.909 1.00 0.00 C ATOM 86 CD ARG A 5 60.833 9.247 1.865 1.00 0.00 C ATOM 87 NE ARG A 5 60.272 10.089 2.960 1.00 0.00 N ATOM 88 CZ ARG A 5 60.754 11.283 3.176 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.356 11.969 4.213 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.633 11.791 2.357 1.00 0.00 N ATOM 0 H ARG A 5 59.110 5.152 0.712 1.00 0.00 H new ATOM 0 HA ARG A 5 58.370 6.038 2.632 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.417 8.538 0.872 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.278 8.582 2.618 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.443 7.359 2.843 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.575 7.243 1.099 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.914 9.161 1.975 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.647 9.716 0.899 1.00 0.00 H new ATOM 0 HE ARG A 5 59.512 9.733 3.540 1.00 0.00 H new ATOM 0 HH11 ARG A 5 59.669 11.572 4.854 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.732 12.902 4.382 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.944 11.255 1.547 1.00 0.00 H new ATOM 0 HH22 ARG A 5 62.009 12.724 2.527 1.00 0.00 H new ATOM 104 N LYS A 6 56.039 7.472 2.859 1.00 0.00 N ATOM 105 CA LYS A 6 54.605 7.682 3.041 1.00 0.00 C ATOM 106 C LYS A 6 54.105 8.781 2.106 1.00 0.00 C ATOM 107 O LYS A 6 53.674 9.843 2.554 1.00 0.00 O ATOM 108 CB LYS A 6 54.312 8.065 4.500 1.00 0.00 C ATOM 109 CG LYS A 6 55.171 7.218 5.446 1.00 0.00 C ATOM 110 CD LYS A 6 54.932 5.727 5.175 1.00 0.00 C ATOM 111 CE LYS A 6 55.517 4.896 6.322 1.00 0.00 C ATOM 112 NZ LYS A 6 55.467 3.450 5.964 1.00 0.00 N ATOM 0 H LYS A 6 56.625 7.920 3.563 1.00 0.00 H new ATOM 0 HA LYS A 6 54.084 6.755 2.802 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.520 9.124 4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.255 7.912 4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 6 56.225 7.457 5.306 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.925 7.452 6.482 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.864 5.531 5.078 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.395 5.440 4.231 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.546 5.198 6.516 1.00 0.00 H new ATOM 0 HE3 LYS A 6 54.954 5.074 7.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.246 2.890 6.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 54.731 3.296 5.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.389 3.154 5.585 1.00 0.00 H new ATOM 126 N TRP A 7 54.166 8.514 0.803 1.00 0.00 N ATOM 127 CA TRP A 7 53.718 9.479 -0.201 1.00 0.00 C ATOM 128 C TRP A 7 53.239 8.748 -1.448 1.00 0.00 C ATOM 129 O TRP A 7 52.777 9.367 -2.406 1.00 0.00 O ATOM 130 CB TRP A 7 54.864 10.425 -0.568 1.00 0.00 C ATOM 131 CG TRP A 7 55.181 11.305 0.599 1.00 0.00 C ATOM 132 CD1 TRP A 7 56.260 11.168 1.406 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.434 12.450 1.103 1.00 0.00 C ATOM 134 NE1 TRP A 7 56.226 12.156 2.375 1.00 0.00 N ATOM 135 CE2 TRP A 7 55.123 12.973 2.234 1.00 0.00 C ATOM 136 CE3 TRP A 7 53.234 13.085 0.693 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.638 14.089 2.938 1.00 0.00 C ATOM 138 CZ3 TRP A 7 52.742 14.209 1.399 1.00 0.00 C ATOM 139 CH2 TRP A 7 53.444 14.710 2.519 1.00 0.00 C ATOM 0 H TRP A 7 54.521 7.639 0.417 1.00 0.00 H new ATOM 0 HA TRP A 7 52.894 10.060 0.213 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.746 9.851 -0.854 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.586 11.032 -1.429 1.00 0.00 H new ATOM 0 HD1 TRP A 7 57.024 10.410 1.309 1.00 0.00 H new ATOM 0 HE1 TRP A 7 56.930 12.267 3.104 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.693 12.709 -0.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 55.177 14.468 3.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 51.827 14.686 1.081 1.00 0.00 H new ATOM 0 HH2 TRP A 7 53.065 15.569 3.054 1.00 0.00 H new ATOM 150 N LEU A 8 53.353 7.425 -1.424 1.00 0.00 N ATOM 151 CA LEU A 8 52.929 6.608 -2.554 1.00 0.00 C ATOM 152 C LEU A 8 51.408 6.645 -2.719 1.00 0.00 C ATOM 153 O LEU A 8 50.849 5.899 -3.523 1.00 0.00 O ATOM 154 CB LEU A 8 53.429 5.159 -2.384 1.00 0.00 C ATOM 155 CG LEU A 8 52.593 4.381 -1.351 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.213 2.996 -1.151 1.00 0.00 C ATOM 157 CD2 LEU A 8 52.578 5.123 -0.009 1.00 0.00 C ATOM 0 H LEU A 8 53.734 6.898 -0.638 1.00 0.00 H new ATOM 0 HA LEU A 8 53.371 7.022 -3.461 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.388 4.646 -3.345 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.473 5.169 -2.072 1.00 0.00 H new ATOM 0 HG LEU A 8 51.570 4.289 -1.716 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.628 2.437 -0.421 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.218 2.459 -2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 8 54.236 3.104 -0.790 1.00 0.00 H new ATOM 0 HD21 LEU A 8 51.983 4.561 0.711 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.598 5.223 0.363 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.142 6.113 -0.145 1.00 0.00 H new ATOM 169 N ARG A 9 50.748 7.518 -1.956 1.00 0.00 N ATOM 170 CA ARG A 9 49.298 7.652 -2.028 1.00 0.00 C ATOM 171 C ARG A 9 48.609 6.363 -1.604 1.00 0.00 C ATOM 172 O ARG A 9 47.683 5.898 -2.269 1.00 0.00 O ATOM 173 CB ARG A 9 48.860 8.030 -3.449 1.00 0.00 C ATOM 174 CG ARG A 9 49.749 9.158 -3.990 1.00 0.00 C ATOM 175 CD ARG A 9 49.737 10.351 -3.025 1.00 0.00 C ATOM 176 NE ARG A 9 50.204 11.571 -3.740 1.00 0.00 N ATOM 177 CZ ARG A 9 51.387 11.593 -4.291 1.00 0.00 C ATOM 178 NH1 ARG A 9 51.560 11.096 -5.485 1.00 0.00 N ATOM 179 NH2 ARG A 9 52.397 12.112 -3.647 1.00 0.00 N ATOM 0 H ARG A 9 51.196 8.140 -1.283 1.00 0.00 H new ATOM 0 HA ARG A 9 49.004 8.446 -1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 9 48.925 7.160 -4.102 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.817 8.348 -3.445 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.769 8.796 -4.120 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.394 9.471 -4.972 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.731 10.507 -2.635 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.382 10.148 -2.170 1.00 0.00 H new ATOM 0 HE ARG A 9 49.599 12.390 -3.799 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.771 10.690 -5.988 1.00 0.00 H new ATOM 0 HH12 ARG A 9 52.485 11.113 -5.916 1.00 0.00 H new ATOM 0 HH21 ARG A 9 52.262 12.500 -2.714 1.00 0.00 H new ATOM 0 HH22 ARG A 9 53.322 12.129 -4.077 1.00 0.00 H new ATOM 193 N ARG A 10 49.043 5.800 -0.477 1.00 0.00 N ATOM 194 CA ARG A 10 48.427 4.577 0.028 1.00 0.00 C ATOM 195 C ARG A 10 46.916 4.795 0.122 1.00 0.00 C ATOM 196 O ARG A 10 46.172 4.450 -0.795 1.00 0.00 O ATOM 197 CB ARG A 10 49.018 4.203 1.411 1.00 0.00 C ATOM 198 CG ARG A 10 49.504 5.468 2.144 1.00 0.00 C ATOM 199 CD ARG A 10 49.669 5.172 3.638 1.00 0.00 C ATOM 200 NE ARG A 10 50.248 6.362 4.323 1.00 0.00 N ATOM 201 CZ ARG A 10 50.400 6.359 5.619 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.810 5.446 6.343 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.142 7.266 6.192 1.00 0.00 N ATOM 0 H ARG A 10 49.805 6.164 0.094 1.00 0.00 H new ATOM 0 HA ARG A 10 48.633 3.750 -0.652 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.264 3.694 2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.847 3.507 1.284 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.453 5.801 1.723 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.790 6.279 2.001 1.00 0.00 H new ATOM 0 HD2 ARG A 10 48.704 4.921 4.078 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.318 4.308 3.778 1.00 0.00 H new ATOM 0 HE ARG A 10 50.525 7.179 3.779 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.231 4.736 5.895 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.929 5.443 7.356 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.604 7.978 5.627 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.260 7.263 7.205 1.00 0.00 H new ATOM 217 N ILE A 11 46.477 5.402 1.221 1.00 0.00 N ATOM 218 CA ILE A 11 45.062 5.702 1.411 1.00 0.00 C ATOM 219 C ILE A 11 44.749 7.064 0.799 1.00 0.00 C ATOM 220 O ILE A 11 43.589 7.395 0.553 1.00 0.00 O ATOM 221 CB ILE A 11 44.699 5.733 2.910 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.197 6.032 3.065 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.528 6.814 3.614 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.749 5.779 4.509 1.00 0.00 C ATOM 0 H ILE A 11 47.079 5.695 1.991 1.00 0.00 H new ATOM 0 HA ILE A 11 44.477 4.921 0.925 1.00 0.00 H new ATOM 0 HB ILE A 11 44.919 4.766 3.363 1.00 0.00 H new ATOM 0 HG12 ILE A 11 42.996 7.068 2.791 1.00 0.00 H new ATOM 0 HG13 ILE A 11 42.622 5.404 2.384 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.272 6.837 4.673 1.00 0.00 H new ATOM 0 HG22 ILE A 11 46.589 6.590 3.502 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.313 7.785 3.168 1.00 0.00 H new ATOM 0 HD11 ILE A 11 41.685 5.995 4.603 1.00 0.00 H new ATOM 0 HD12 ILE A 11 42.932 4.737 4.769 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.311 6.426 5.183 1.00 0.00 H new ATOM 236 N GLY A 12 45.797 7.851 0.542 1.00 0.00 N ATOM 237 CA GLY A 12 45.614 9.164 -0.047 1.00 0.00 C ATOM 238 C GLY A 12 44.863 9.083 -1.354 1.00 0.00 C ATOM 239 O GLY A 12 44.000 9.911 -1.640 1.00 0.00 O ATOM 0 H GLY A 12 46.767 7.599 0.733 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.069 9.803 0.648 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.586 9.629 -0.213 1.00 0.00 H new ATOM 243 N LYS A 13 45.178 8.066 -2.146 1.00 0.00 N ATOM 244 CA LYS A 13 44.506 7.870 -3.425 1.00 0.00 C ATOM 245 C LYS A 13 42.992 7.942 -3.233 1.00 0.00 C ATOM 246 O LYS A 13 42.236 8.088 -4.192 1.00 0.00 O ATOM 247 CB LYS A 13 44.889 6.504 -4.001 1.00 0.00 C ATOM 248 CG LYS A 13 44.145 6.266 -5.319 1.00 0.00 C ATOM 249 CD LYS A 13 44.757 5.064 -6.051 1.00 0.00 C ATOM 250 CE LYS A 13 44.744 3.828 -5.140 1.00 0.00 C ATOM 251 NZ LYS A 13 44.906 2.602 -5.971 1.00 0.00 N ATOM 0 H LYS A 13 45.889 7.368 -1.928 1.00 0.00 H new ATOM 0 HA LYS A 13 44.815 8.654 -4.116 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.965 6.459 -4.168 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.644 5.717 -3.288 1.00 0.00 H new ATOM 0 HG2 LYS A 13 43.088 6.085 -5.123 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.205 7.155 -5.947 1.00 0.00 H new ATOM 0 HD2 LYS A 13 44.196 4.859 -6.963 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.779 5.293 -6.351 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.548 3.894 -4.407 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.808 3.783 -4.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.898 1.763 -5.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 44.124 2.539 -6.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.810 2.647 -6.483 1.00 0.00 H new ATOM 265 N GLY A 14 42.564 7.837 -1.972 1.00 0.00 N ATOM 266 CA GLY A 14 41.150 7.887 -1.625 1.00 0.00 C ATOM 267 C GLY A 14 40.730 9.248 -1.098 1.00 0.00 C ATOM 268 O GLY A 14 39.681 9.766 -1.480 1.00 0.00 O ATOM 0 H GLY A 14 43.186 7.716 -1.172 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.554 7.641 -2.504 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.936 7.128 -0.873 1.00 0.00 H new ATOM 272 N VAL A 15 41.545 9.834 -0.208 1.00 0.00 N ATOM 273 CA VAL A 15 41.227 11.149 0.373 1.00 0.00 C ATOM 274 C VAL A 15 42.070 12.251 -0.269 1.00 0.00 C ATOM 275 O VAL A 15 41.566 13.337 -0.556 1.00 0.00 O ATOM 276 CB VAL A 15 41.468 11.159 1.899 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.414 10.290 2.587 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.860 10.605 2.217 1.00 0.00 C ATOM 0 H VAL A 15 42.419 9.425 0.123 1.00 0.00 H new ATOM 0 HA VAL A 15 40.172 11.338 0.175 1.00 0.00 H new ATOM 0 HB VAL A 15 41.398 12.185 2.261 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.583 10.297 3.664 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.421 10.685 2.374 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.486 9.268 2.215 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.019 10.617 3.295 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.937 9.581 1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.617 11.222 1.732 1.00 0.00 H new ATOM 288 N LYS A 16 43.349 11.972 -0.490 1.00 0.00 N ATOM 289 CA LYS A 16 44.237 12.958 -1.096 1.00 0.00 C ATOM 290 C LYS A 16 43.720 13.369 -2.472 1.00 0.00 C ATOM 291 O LYS A 16 43.804 14.536 -2.854 1.00 0.00 O ATOM 292 CB LYS A 16 45.655 12.382 -1.222 1.00 0.00 C ATOM 293 CG LYS A 16 46.674 13.512 -1.518 1.00 0.00 C ATOM 294 CD LYS A 16 47.177 14.159 -0.204 1.00 0.00 C ATOM 295 CE LYS A 16 48.369 13.369 0.359 1.00 0.00 C ATOM 296 NZ LYS A 16 49.548 13.549 -0.534 1.00 0.00 N ATOM 0 H LYS A 16 43.791 11.082 -0.262 1.00 0.00 H new ATOM 0 HA LYS A 16 44.264 13.839 -0.455 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.929 11.869 -0.300 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.683 11.640 -2.020 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.519 13.109 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.209 14.271 -2.147 1.00 0.00 H new ATOM 0 HD2 LYS A 16 47.472 15.192 -0.389 1.00 0.00 H new ATOM 0 HD3 LYS A 16 46.370 14.184 0.529 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.605 13.714 1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.115 12.312 0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.422 13.417 0.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.512 12.849 -1.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.534 14.507 -0.938 1.00 0.00 H new ATOM 310 N ILE A 17 43.181 12.403 -3.212 1.00 0.00 N ATOM 311 CA ILE A 17 42.648 12.679 -4.543 1.00 0.00 C ATOM 312 C ILE A 17 41.698 13.886 -4.488 1.00 0.00 C ATOM 313 O ILE A 17 41.907 14.876 -5.188 1.00 0.00 O ATOM 314 CB ILE A 17 41.933 11.423 -5.108 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.296 11.723 -6.477 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.856 10.936 -4.131 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.369 12.183 -7.479 1.00 0.00 C ATOM 0 H ILE A 17 43.102 11.430 -2.916 1.00 0.00 H new ATOM 0 HA ILE A 17 43.470 12.925 -5.215 1.00 0.00 H new ATOM 0 HB ILE A 17 42.680 10.640 -5.236 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.795 10.832 -6.855 1.00 0.00 H new ATOM 0 HG13 ILE A 17 40.535 12.496 -6.369 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.364 10.055 -4.542 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.318 10.682 -3.177 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.119 11.725 -3.979 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.902 12.391 -8.442 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.851 13.087 -7.107 1.00 0.00 H new ATOM 0 HD13 ILE A 17 43.115 11.397 -7.600 1.00 0.00 H new ATOM 329 N ILE A 18 40.689 13.816 -3.615 1.00 0.00 N ATOM 330 CA ILE A 18 39.743 14.927 -3.430 1.00 0.00 C ATOM 331 C ILE A 18 39.179 14.881 -2.010 1.00 0.00 C ATOM 332 O ILE A 18 38.040 14.466 -1.795 1.00 0.00 O ATOM 333 CB ILE A 18 38.554 14.899 -4.437 1.00 0.00 C ATOM 334 CG1 ILE A 18 37.969 13.466 -4.557 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.026 15.394 -5.812 1.00 0.00 C ATOM 336 CD1 ILE A 18 36.473 13.531 -4.895 1.00 0.00 C ATOM 0 H ILE A 18 40.504 13.005 -3.025 1.00 0.00 H new ATOM 0 HA ILE A 18 40.302 15.845 -3.609 1.00 0.00 H new ATOM 0 HB ILE A 18 37.769 15.559 -4.067 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.500 12.912 -5.331 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.115 12.926 -3.621 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.191 15.373 -6.513 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.399 16.414 -5.723 1.00 0.00 H new ATOM 0 HG23 ILE A 18 39.823 14.747 -6.178 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.074 12.520 -4.977 1.00 0.00 H new ATOM 0 HD12 ILE A 18 35.945 14.067 -4.106 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.336 14.052 -5.842 1.00 0.00 H new ATOM 348 N GLY A 19 39.989 15.307 -1.046 1.00 0.00 N ATOM 349 CA GLY A 19 39.571 15.308 0.344 1.00 0.00 C ATOM 350 C GLY A 19 38.192 15.911 0.528 1.00 0.00 C ATOM 351 O GLY A 19 38.057 17.111 0.769 1.00 0.00 O ATOM 0 H GLY A 19 40.935 15.654 -1.205 1.00 0.00 H new ATOM 0 HA2 GLY A 19 39.572 14.286 0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 19 40.293 15.868 0.938 1.00 0.00 H new ATOM 355 N GLY A 20 37.166 15.075 0.418 1.00 0.00 N ATOM 356 CA GLY A 20 35.802 15.540 0.580 1.00 0.00 C ATOM 357 C GLY A 20 35.618 16.288 1.885 1.00 0.00 C ATOM 358 O GLY A 20 34.644 17.019 2.062 1.00 0.00 O ATOM 0 H GLY A 20 37.256 14.079 0.219 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.538 16.191 -0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 20 35.121 14.689 0.549 1.00 0.00 H new ATOM 362 N ALA A 21 36.566 16.107 2.802 1.00 0.00 N ATOM 363 CA ALA A 21 36.505 16.778 4.097 1.00 0.00 C ATOM 364 C ALA A 21 36.901 18.244 3.950 1.00 0.00 C ATOM 365 O ALA A 21 37.205 18.919 4.933 1.00 0.00 O ATOM 366 CB ALA A 21 37.437 16.086 5.080 1.00 0.00 C ATOM 0 H ALA A 21 37.380 15.506 2.673 1.00 0.00 H new ATOM 0 HA ALA A 21 35.484 16.726 4.474 1.00 0.00 H new ATOM 0 HB1 ALA A 21 37.388 16.591 6.045 1.00 0.00 H new ATOM 0 HB2 ALA A 21 37.133 15.046 5.199 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.459 16.125 4.702 1.00 0.00 H new ATOM 372 N ALA A 22 36.893 18.726 2.710 1.00 0.00 N ATOM 373 CA ALA A 22 37.250 20.113 2.425 1.00 0.00 C ATOM 374 C ALA A 22 36.643 20.548 1.096 1.00 0.00 C ATOM 375 O ALA A 22 35.972 21.577 1.015 1.00 0.00 O ATOM 376 CB ALA A 22 38.764 20.257 2.376 1.00 0.00 C ATOM 0 H ALA A 22 36.643 18.177 1.887 1.00 0.00 H new ATOM 0 HA ALA A 22 36.856 20.750 3.217 1.00 0.00 H new ATOM 0 HB1 ALA A 22 39.024 21.294 2.163 1.00 0.00 H new ATOM 0 HB2 ALA A 22 39.188 19.966 3.337 1.00 0.00 H new ATOM 0 HB3 ALA A 22 39.165 19.614 1.593 1.00 0.00 H new ATOM 382 N LEU A 23 36.879 19.752 0.054 1.00 0.00 N ATOM 383 CA LEU A 23 36.347 20.057 -1.274 1.00 0.00 C ATOM 384 C LEU A 23 34.898 19.580 -1.378 1.00 0.00 C ATOM 385 O LEU A 23 34.361 19.435 -2.477 1.00 0.00 O ATOM 386 CB LEU A 23 37.204 19.368 -2.351 1.00 0.00 C ATOM 387 CG LEU A 23 38.496 20.163 -2.590 1.00 0.00 C ATOM 388 CD1 LEU A 23 39.299 20.267 -1.285 1.00 0.00 C ATOM 389 CD2 LEU A 23 39.334 19.449 -3.655 1.00 0.00 C ATOM 0 H LEU A 23 37.432 18.896 0.102 1.00 0.00 H new ATOM 0 HA LEU A 23 36.377 21.135 -1.430 1.00 0.00 H new ATOM 0 HB2 LEU A 23 37.446 18.352 -2.039 1.00 0.00 H new ATOM 0 HB3 LEU A 23 36.639 19.290 -3.280 1.00 0.00 H new ATOM 0 HG LEU A 23 38.245 21.168 -2.930 1.00 0.00 H new ATOM 0 HD11 LEU A 23 40.213 20.832 -1.465 1.00 0.00 H new ATOM 0 HD12 LEU A 23 38.701 20.775 -0.529 1.00 0.00 H new ATOM 0 HD13 LEU A 23 39.554 19.267 -0.934 1.00 0.00 H new ATOM 0 HD21 LEU A 23 40.253 20.008 -3.830 1.00 0.00 H new ATOM 0 HD22 LEU A 23 39.580 18.444 -3.311 1.00 0.00 H new ATOM 0 HD23 LEU A 23 38.766 19.386 -4.583 1.00 0.00 H new ATOM 401 N ASP A 24 34.275 19.339 -0.230 1.00 0.00 N ATOM 402 CA ASP A 24 32.890 18.881 -0.204 1.00 0.00 C ATOM 403 C ASP A 24 32.311 19.007 1.201 1.00 0.00 C ATOM 404 O ASP A 24 31.577 18.132 1.662 1.00 0.00 O ATOM 405 CB ASP A 24 32.813 17.423 -0.663 1.00 0.00 C ATOM 406 CG ASP A 24 31.349 17.022 -0.857 1.00 0.00 C ATOM 407 OD1 ASP A 24 30.545 17.900 -1.122 1.00 0.00 O ATOM 408 OD2 ASP A 24 31.057 15.844 -0.737 1.00 0.00 O ATOM 0 H ASP A 24 34.703 19.452 0.689 1.00 0.00 H new ATOM 0 HA ASP A 24 32.307 19.505 -0.881 1.00 0.00 H new ATOM 0 HB2 ASP A 24 33.362 17.296 -1.596 1.00 0.00 H new ATOM 0 HB3 ASP A 24 33.284 16.774 0.075 1.00 0.00 H new ATOM 413 N HIS A 25 32.645 20.101 1.877 1.00 0.00 N ATOM 414 CA HIS A 25 32.153 20.334 3.229 1.00 0.00 C ATOM 415 C HIS A 25 30.673 20.705 3.203 1.00 0.00 C ATOM 416 O HIS A 25 30.301 21.778 2.727 1.00 0.00 O ATOM 417 CB HIS A 25 32.952 21.459 3.889 1.00 0.00 C ATOM 418 CG HIS A 25 32.533 21.599 5.326 1.00 0.00 C ATOM 419 ND1 HIS A 25 31.637 22.571 5.743 1.00 0.00 N ATOM 420 CD2 HIS A 25 32.879 20.898 6.455 1.00 0.00 C ATOM 421 CE1 HIS A 25 31.476 22.431 7.071 1.00 0.00 C ATOM 422 NE2 HIS A 25 32.210 21.426 7.556 1.00 0.00 N ATOM 0 H HIS A 25 33.251 20.836 1.513 1.00 0.00 H new ATOM 0 HA HIS A 25 32.276 19.416 3.804 1.00 0.00 H new ATOM 0 HB2 HIS A 25 34.019 21.244 3.830 1.00 0.00 H new ATOM 0 HB3 HIS A 25 32.786 22.396 3.358 1.00 0.00 H new ATOM 0 HD2 HIS A 25 33.565 20.065 6.484 1.00 0.00 H new ATOM 0 HE1 HIS A 25 30.832 23.055 7.672 1.00 0.00 H new ATOM 0 HE2 HIS A 25 32.268 21.113 8.525 1.00 0.00 H new ATOM 430 N LEU A 26 29.833 19.811 3.715 1.00 0.00 N ATOM 431 CA LEU A 26 28.395 20.058 3.743 1.00 0.00 C ATOM 432 C LEU A 26 28.053 21.111 4.795 1.00 0.00 C ATOM 433 O LEU A 26 28.158 20.859 5.996 1.00 0.00 O ATOM 434 CB LEU A 26 27.644 18.752 4.045 1.00 0.00 C ATOM 435 CG LEU A 26 28.285 17.588 3.279 1.00 0.00 C ATOM 436 CD1 LEU A 26 27.441 16.327 3.481 1.00 0.00 C ATOM 437 CD2 LEU A 26 28.355 17.922 1.782 1.00 0.00 C ATOM 0 H LEU A 26 30.119 18.917 4.113 1.00 0.00 H new ATOM 0 HA LEU A 26 28.087 20.430 2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 26 27.666 18.549 5.116 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.596 18.852 3.761 1.00 0.00 H new ATOM 0 HG LEU A 26 29.295 17.421 3.655 1.00 0.00 H new ATOM 0 HD11 LEU A 26 27.892 15.496 2.938 1.00 0.00 H new ATOM 0 HD12 LEU A 26 27.396 16.085 4.543 1.00 0.00 H new ATOM 0 HD13 LEU A 26 26.432 16.500 3.106 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.811 17.091 1.245 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.349 18.092 1.400 1.00 0.00 H new ATOM 0 HD23 LEU A 26 28.955 18.821 1.637 1.00 0.00 H new TER 449 LEU A 26