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+ -139:sc= 0.0473 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc= -0.196 (180deg=-0.892) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -153:sc= -0.126 (180deg=-0.91) USER MOD Single : A 25 HIS : no HD1:sc= -0.237 X(o=-0.24,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 54.363 0.628 -3.357 1.00 0.00 N ATOM 2 CA GLY A 1 55.485 1.094 -4.152 1.00 0.00 C ATOM 3 C GLY A 1 56.720 1.331 -3.306 1.00 0.00 C ATOM 4 O GLY A 1 56.900 0.700 -2.265 1.00 0.00 O ATOM 0 H1 GLY A 1 53.859 -0.121 -3.873 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.711 0.251 -2.452 1.00 0.00 H new ATOM 0 H3 GLY A 1 53.714 1.420 -3.175 1.00 0.00 H new ATOM 0 HA2 GLY A 1 55.711 0.360 -4.926 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.210 2.019 -4.660 1.00 0.00 H new ATOM 10 N ARG A 2 57.573 2.246 -3.754 1.00 0.00 N ATOM 11 CA ARG A 2 58.795 2.559 -3.022 1.00 0.00 C ATOM 12 C ARG A 2 59.425 3.843 -3.553 1.00 0.00 C ATOM 13 O ARG A 2 60.420 4.325 -3.012 1.00 0.00 O ATOM 14 CB ARG A 2 59.791 1.406 -3.150 1.00 0.00 C ATOM 15 CG ARG A 2 60.142 1.192 -4.624 1.00 0.00 C ATOM 16 CD ARG A 2 60.916 -0.118 -4.781 1.00 0.00 C ATOM 17 NE ARG A 2 61.324 -0.287 -6.204 1.00 0.00 N ATOM 18 CZ ARG A 2 61.908 -1.389 -6.589 1.00 0.00 C ATOM 19 NH1 ARG A 2 61.263 -2.522 -6.533 1.00 0.00 N ATOM 20 NH2 ARG A 2 63.135 -1.357 -7.029 1.00 0.00 N ATOM 0 H ARG A 2 57.443 2.780 -4.613 1.00 0.00 H new ATOM 0 HA ARG A 2 58.540 2.702 -1.972 1.00 0.00 H new ATOM 0 HB2 ARG A 2 60.693 1.626 -2.579 1.00 0.00 H new ATOM 0 HB3 ARG A 2 59.364 0.495 -2.732 1.00 0.00 H new ATOM 0 HG2 ARG A 2 59.233 1.163 -5.225 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.740 2.026 -4.991 1.00 0.00 H new ATOM 0 HD2 ARG A 2 61.796 -0.112 -4.138 1.00 0.00 H new ATOM 0 HD3 ARG A 2 60.297 -0.958 -4.467 1.00 0.00 H new ATOM 0 HE ARG A 2 61.147 0.458 -6.877 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.303 -2.546 -6.189 1.00 0.00 H new ATOM 0 HH12 ARG A 2 61.719 -3.384 -6.834 1.00 0.00 H new ATOM 0 HH21 ARG A 2 63.638 -0.471 -7.072 1.00 0.00 H new ATOM 0 HH22 ARG A 2 63.592 -2.218 -7.330 1.00 0.00 H new ATOM 34 N ARG A 3 58.839 4.395 -4.612 1.00 0.00 N ATOM 35 CA ARG A 3 59.354 5.627 -5.201 1.00 0.00 C ATOM 36 C ARG A 3 59.543 6.689 -4.124 1.00 0.00 C ATOM 37 O ARG A 3 60.438 7.531 -4.216 1.00 0.00 O ATOM 38 CB ARG A 3 58.385 6.142 -6.268 1.00 0.00 C ATOM 39 CG ARG A 3 58.126 5.041 -7.297 1.00 0.00 C ATOM 40 CD ARG A 3 57.261 5.596 -8.431 1.00 0.00 C ATOM 41 NE ARG A 3 57.972 6.723 -9.095 1.00 0.00 N ATOM 42 CZ ARG A 3 57.364 7.434 -10.004 1.00 0.00 C ATOM 43 NH1 ARG A 3 57.066 8.682 -9.765 1.00 0.00 N ATOM 44 NH2 ARG A 3 57.054 6.898 -11.152 1.00 0.00 N ATOM 0 H ARG A 3 58.015 4.013 -5.076 1.00 0.00 H new ATOM 0 HA ARG A 3 60.318 5.416 -5.663 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.447 6.449 -5.805 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.802 7.022 -6.758 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.071 4.670 -7.694 1.00 0.00 H new ATOM 0 HG3 ARG A 3 57.626 4.196 -6.824 1.00 0.00 H new ATOM 0 HD2 ARG A 3 57.046 4.811 -9.156 1.00 0.00 H new ATOM 0 HD3 ARG A 3 56.304 5.938 -8.038 1.00 0.00 H new ATOM 0 HE ARG A 3 58.935 6.939 -8.839 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.309 9.101 -8.867 1.00 0.00 H new ATOM 0 HH12 ARG A 3 56.591 9.238 -10.476 1.00 0.00 H new ATOM 0 HH21 ARG A 3 57.287 5.923 -11.339 1.00 0.00 H new ATOM 0 HH22 ARG A 3 56.579 7.454 -11.863 1.00 0.00 H new ATOM 58 N LYS A 4 58.694 6.635 -3.098 1.00 0.00 N ATOM 59 CA LYS A 4 58.759 7.585 -1.987 1.00 0.00 C ATOM 60 C LYS A 4 58.347 6.891 -0.692 1.00 0.00 C ATOM 61 O LYS A 4 57.675 5.860 -0.720 1.00 0.00 O ATOM 62 CB LYS A 4 57.827 8.785 -2.253 1.00 0.00 C ATOM 63 CG LYS A 4 57.834 9.130 -3.745 1.00 0.00 C ATOM 64 CD LYS A 4 56.981 10.384 -3.998 1.00 0.00 C ATOM 65 CE LYS A 4 57.643 11.637 -3.394 1.00 0.00 C ATOM 66 NZ LYS A 4 57.181 12.842 -4.138 1.00 0.00 N ATOM 0 H LYS A 4 57.951 5.941 -3.013 1.00 0.00 H new ATOM 0 HA LYS A 4 59.782 7.948 -1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.813 8.548 -1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.153 9.646 -1.670 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.856 9.301 -4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.444 8.292 -4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.843 10.523 -5.070 1.00 0.00 H new ATOM 0 HD3 LYS A 4 55.991 10.247 -3.564 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.386 11.726 -2.339 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.728 11.553 -3.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.625 13.691 -3.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.448 12.755 -5.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.147 12.922 -4.061 1.00 0.00 H new ATOM 80 N ARG A 5 58.739 7.463 0.441 1.00 0.00 N ATOM 81 CA ARG A 5 58.382 6.881 1.730 1.00 0.00 C ATOM 82 C ARG A 5 56.874 6.657 1.796 1.00 0.00 C ATOM 83 O ARG A 5 56.145 7.056 0.889 1.00 0.00 O ATOM 84 CB ARG A 5 58.823 7.805 2.869 1.00 0.00 C ATOM 85 CG ARG A 5 58.206 9.194 2.677 1.00 0.00 C ATOM 86 CD ARG A 5 58.842 10.173 3.667 1.00 0.00 C ATOM 87 NE ARG A 5 58.566 9.723 5.059 1.00 0.00 N ATOM 88 CZ ARG A 5 59.208 10.263 6.059 1.00 0.00 C ATOM 89 NH1 ARG A 5 60.476 10.008 6.235 1.00 0.00 N ATOM 90 NH2 ARG A 5 58.582 11.059 6.883 1.00 0.00 N ATOM 0 H ARG A 5 59.296 8.316 0.495 1.00 0.00 H new ATOM 0 HA ARG A 5 58.892 5.924 1.838 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.514 7.389 3.828 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.910 7.879 2.889 1.00 0.00 H new ATOM 0 HG2 ARG A 5 58.366 9.537 1.655 1.00 0.00 H new ATOM 0 HG3 ARG A 5 57.128 9.150 2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.917 10.230 3.499 1.00 0.00 H new ATOM 0 HD3 ARG A 5 58.442 11.175 3.512 1.00 0.00 H new ATOM 0 HE ARG A 5 57.875 8.993 5.231 1.00 0.00 H new ATOM 0 HH11 ARG A 5 60.965 9.387 5.591 1.00 0.00 H new ATOM 0 HH12 ARG A 5 60.977 10.430 7.017 1.00 0.00 H new ATOM 0 HH21 ARG A 5 57.591 11.259 6.745 1.00 0.00 H new ATOM 0 HH22 ARG A 5 59.084 11.481 7.664 1.00 0.00 H new ATOM 104 N LYS A 6 56.413 6.015 2.862 1.00 0.00 N ATOM 105 CA LYS A 6 54.987 5.747 3.015 1.00 0.00 C ATOM 106 C LYS A 6 54.195 7.053 2.947 1.00 0.00 C ATOM 107 O LYS A 6 53.861 7.642 3.974 1.00 0.00 O ATOM 108 CB LYS A 6 54.725 5.038 4.357 1.00 0.00 C ATOM 109 CG LYS A 6 55.087 3.549 4.252 1.00 0.00 C ATOM 110 CD LYS A 6 56.560 3.392 3.852 1.00 0.00 C ATOM 111 CE LYS A 6 57.019 1.954 4.119 1.00 0.00 C ATOM 112 NZ LYS A 6 56.963 1.678 5.582 1.00 0.00 N ATOM 0 H LYS A 6 56.997 5.673 3.625 1.00 0.00 H new ATOM 0 HA LYS A 6 54.662 5.097 2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.313 5.508 5.145 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.676 5.146 4.635 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.907 3.055 5.207 1.00 0.00 H new ATOM 0 HG3 LYS A 6 54.448 3.062 3.515 1.00 0.00 H new ATOM 0 HD2 LYS A 6 56.688 3.635 2.797 1.00 0.00 H new ATOM 0 HD3 LYS A 6 57.176 4.091 4.417 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.382 1.252 3.581 1.00 0.00 H new ATOM 0 HE3 LYS A 6 58.034 1.811 3.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 57.670 0.956 5.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 57.165 2.552 6.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.015 1.333 5.834 1.00 0.00 H new ATOM 126 N TRP A 7 53.897 7.496 1.727 1.00 0.00 N ATOM 127 CA TRP A 7 53.144 8.731 1.534 1.00 0.00 C ATOM 128 C TRP A 7 52.759 8.906 0.067 1.00 0.00 C ATOM 129 O TRP A 7 51.960 9.780 -0.270 1.00 0.00 O ATOM 130 CB TRP A 7 53.974 9.931 1.990 1.00 0.00 C ATOM 131 CG TRP A 7 53.155 11.175 1.861 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.184 11.558 2.724 1.00 0.00 C ATOM 133 CD2 TRP A 7 53.215 12.202 0.830 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.640 12.754 2.289 1.00 0.00 N ATOM 135 CE2 TRP A 7 52.239 13.196 1.126 1.00 0.00 C ATOM 136 CE3 TRP A 7 54.014 12.371 -0.330 1.00 0.00 C ATOM 137 CZ2 TRP A 7 52.061 14.321 0.302 1.00 0.00 C ATOM 138 CZ3 TRP A 7 53.837 13.502 -1.164 1.00 0.00 C ATOM 139 CH2 TRP A 7 52.863 14.475 -0.847 1.00 0.00 C ATOM 0 H TRP A 7 54.164 7.022 0.864 1.00 0.00 H new ATOM 0 HA TRP A 7 52.235 8.671 2.132 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.292 9.796 3.024 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.878 10.013 1.387 1.00 0.00 H new ATOM 0 HD1 TRP A 7 51.883 11.017 3.609 1.00 0.00 H new ATOM 0 HE1 TRP A 7 50.888 13.249 2.769 1.00 0.00 H new ATOM 0 HE3 TRP A 7 54.762 11.633 -0.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 51.315 15.062 0.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 54.449 13.621 -2.046 1.00 0.00 H new ATOM 0 HH2 TRP A 7 52.733 15.337 -1.485 1.00 0.00 H new ATOM 150 N LEU A 8 53.334 8.073 -0.801 1.00 0.00 N ATOM 151 CA LEU A 8 53.047 8.142 -2.237 1.00 0.00 C ATOM 152 C LEU A 8 51.556 8.396 -2.491 1.00 0.00 C ATOM 153 O LEU A 8 51.121 9.544 -2.581 1.00 0.00 O ATOM 154 CB LEU A 8 53.485 6.827 -2.925 1.00 0.00 C ATOM 155 CG LEU A 8 53.139 5.592 -2.028 1.00 0.00 C ATOM 156 CD1 LEU A 8 52.549 4.458 -2.880 1.00 0.00 C ATOM 157 CD2 LEU A 8 54.404 5.069 -1.323 1.00 0.00 C ATOM 0 H LEU A 8 53.999 7.345 -0.538 1.00 0.00 H new ATOM 0 HA LEU A 8 53.609 8.975 -2.658 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.988 6.733 -3.890 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.557 6.852 -3.120 1.00 0.00 H new ATOM 0 HG LEU A 8 52.409 5.912 -1.285 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.314 3.607 -2.241 1.00 0.00 H new ATOM 0 HD12 LEU A 8 51.639 4.806 -3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 8 53.274 4.155 -3.635 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.146 4.210 -0.703 1.00 0.00 H new ATOM 0 HD22 LEU A 8 55.139 4.770 -2.070 1.00 0.00 H new ATOM 0 HD23 LEU A 8 54.823 5.856 -0.696 1.00 0.00 H new ATOM 169 N ARG A 9 50.782 7.314 -2.604 1.00 0.00 N ATOM 170 CA ARG A 9 49.341 7.413 -2.849 1.00 0.00 C ATOM 171 C ARG A 9 48.607 6.355 -2.029 1.00 0.00 C ATOM 172 O ARG A 9 47.426 6.091 -2.257 1.00 0.00 O ATOM 173 CB ARG A 9 49.045 7.202 -4.347 1.00 0.00 C ATOM 174 CG ARG A 9 49.402 8.468 -5.162 1.00 0.00 C ATOM 175 CD ARG A 9 48.219 9.447 -5.186 1.00 0.00 C ATOM 176 NE ARG A 9 47.059 8.805 -5.866 1.00 0.00 N ATOM 177 CZ ARG A 9 47.066 8.651 -7.161 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.526 7.547 -7.685 1.00 0.00 N ATOM 179 NH2 ARG A 9 46.615 9.601 -7.934 1.00 0.00 N ATOM 0 H ARG A 9 51.130 6.358 -2.530 1.00 0.00 H new ATOM 0 HA ARG A 9 48.998 8.404 -2.554 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.617 6.352 -4.719 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.991 6.962 -4.484 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.274 8.954 -4.725 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.670 8.188 -6.181 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.947 9.731 -4.169 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.500 10.362 -5.708 1.00 0.00 H new ATOM 0 HE ARG A 9 46.260 8.486 -5.319 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.880 6.805 -7.081 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.531 7.427 -8.698 1.00 0.00 H new ATOM 0 HH21 ARG A 9 46.257 10.464 -7.525 1.00 0.00 H new ATOM 0 HH22 ARG A 9 46.621 9.480 -8.947 1.00 0.00 H new ATOM 193 N ARG A 10 49.317 5.757 -1.072 1.00 0.00 N ATOM 194 CA ARG A 10 48.730 4.727 -0.210 1.00 0.00 C ATOM 195 C ARG A 10 47.304 5.115 0.197 1.00 0.00 C ATOM 196 O ARG A 10 46.340 4.752 -0.475 1.00 0.00 O ATOM 197 CB ARG A 10 49.614 4.521 1.045 1.00 0.00 C ATOM 198 CG ARG A 10 50.324 5.837 1.411 1.00 0.00 C ATOM 199 CD ARG A 10 50.860 5.759 2.843 1.00 0.00 C ATOM 200 NE ARG A 10 49.728 5.555 3.788 1.00 0.00 N ATOM 201 CZ ARG A 10 49.965 5.242 5.033 1.00 0.00 C ATOM 202 NH1 ARG A 10 49.717 6.102 5.982 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.454 4.068 5.329 1.00 0.00 N ATOM 0 H ARG A 10 50.295 5.966 -0.873 1.00 0.00 H new ATOM 0 HA ARG A 10 48.683 3.790 -0.765 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.000 4.185 1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.351 3.741 0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 10 51.143 6.024 0.717 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.630 6.673 1.318 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.573 4.939 2.931 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.395 6.675 3.093 1.00 0.00 H new ATOM 0 HE ARG A 10 48.767 5.660 3.463 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.337 7.020 5.752 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.903 5.856 6.954 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.651 3.396 4.588 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.639 3.823 6.302 1.00 0.00 H new ATOM 217 N ILE A 11 47.183 5.859 1.291 1.00 0.00 N ATOM 218 CA ILE A 11 45.876 6.301 1.771 1.00 0.00 C ATOM 219 C ILE A 11 45.445 7.558 1.016 1.00 0.00 C ATOM 220 O ILE A 11 44.276 7.941 1.038 1.00 0.00 O ATOM 221 CB ILE A 11 45.934 6.605 3.290 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.588 7.152 3.804 1.00 0.00 C ATOM 223 CG2 ILE A 11 47.024 7.645 3.563 1.00 0.00 C ATOM 224 CD1 ILE A 11 43.435 6.201 3.439 1.00 0.00 C ATOM 0 H ILE A 11 47.970 6.168 1.861 1.00 0.00 H new ATOM 0 HA ILE A 11 45.153 5.504 1.596 1.00 0.00 H new ATOM 0 HB ILE A 11 46.155 5.673 3.810 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.632 7.279 4.886 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.403 8.137 3.374 1.00 0.00 H new ATOM 0 HG21 ILE A 11 47.064 7.858 4.631 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.988 7.257 3.234 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.797 8.562 3.018 1.00 0.00 H new ATOM 0 HD11 ILE A 11 42.495 6.608 3.812 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.380 6.095 2.356 1.00 0.00 H new ATOM 0 HD13 ILE A 11 43.612 5.225 3.890 1.00 0.00 H new ATOM 236 N GLY A 12 46.400 8.194 0.338 1.00 0.00 N ATOM 237 CA GLY A 12 46.104 9.401 -0.415 1.00 0.00 C ATOM 238 C GLY A 12 45.038 9.181 -1.465 1.00 0.00 C ATOM 239 O GLY A 12 44.083 9.945 -1.559 1.00 0.00 O ATOM 0 H GLY A 12 47.374 7.894 0.298 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.778 10.183 0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.015 9.758 -0.896 1.00 0.00 H new ATOM 243 N LYS A 13 45.178 8.128 -2.255 1.00 0.00 N ATOM 244 CA LYS A 13 44.186 7.834 -3.288 1.00 0.00 C ATOM 245 C LYS A 13 42.767 7.948 -2.715 1.00 0.00 C ATOM 246 O LYS A 13 41.788 8.025 -3.454 1.00 0.00 O ATOM 247 CB LYS A 13 44.407 6.421 -3.821 1.00 0.00 C ATOM 248 CG LYS A 13 44.149 5.419 -2.695 1.00 0.00 C ATOM 249 CD LYS A 13 44.695 4.042 -3.087 1.00 0.00 C ATOM 250 CE LYS A 13 44.184 2.987 -2.104 1.00 0.00 C ATOM 251 NZ LYS A 13 44.885 1.696 -2.352 1.00 0.00 N ATOM 0 H LYS A 13 45.955 7.469 -2.206 1.00 0.00 H new ATOM 0 HA LYS A 13 44.298 8.555 -4.098 1.00 0.00 H new ATOM 0 HB2 LYS A 13 43.738 6.226 -4.659 1.00 0.00 H new ATOM 0 HB3 LYS A 13 45.426 6.314 -4.194 1.00 0.00 H new ATOM 0 HG2 LYS A 13 44.625 5.761 -1.776 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.080 5.352 -2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 13 44.382 3.791 -4.100 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.785 4.058 -3.085 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.356 3.316 -1.079 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.108 2.857 -2.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 44.538 0.979 -1.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 44.699 1.381 -3.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 45.908 1.826 -2.220 1.00 0.00 H new ATOM 265 N GLY A 14 42.676 7.948 -1.382 1.00 0.00 N ATOM 266 CA GLY A 14 41.397 8.049 -0.693 1.00 0.00 C ATOM 267 C GLY A 14 41.084 9.478 -0.289 1.00 0.00 C ATOM 268 O GLY A 14 39.940 9.920 -0.397 1.00 0.00 O ATOM 0 H GLY A 14 43.481 7.878 -0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.605 7.673 -1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.411 7.416 0.194 1.00 0.00 H new ATOM 272 N VAL A 15 42.107 10.208 0.178 1.00 0.00 N ATOM 273 CA VAL A 15 41.932 11.607 0.599 1.00 0.00 C ATOM 274 C VAL A 15 42.665 12.542 -0.358 1.00 0.00 C ATOM 275 O VAL A 15 42.132 13.576 -0.761 1.00 0.00 O ATOM 276 CB VAL A 15 42.472 11.833 2.030 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.558 11.127 3.033 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.892 11.269 2.155 1.00 0.00 C ATOM 0 H VAL A 15 43.060 9.856 0.274 1.00 0.00 H new ATOM 0 HA VAL A 15 40.864 11.823 0.585 1.00 0.00 H new ATOM 0 HB VAL A 15 42.494 12.903 2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.936 11.284 4.043 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.550 11.534 2.955 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.536 10.059 2.816 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.261 11.434 3.167 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.879 10.200 1.944 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.547 11.771 1.443 1.00 0.00 H new ATOM 288 N LYS A 16 43.884 12.167 -0.723 1.00 0.00 N ATOM 289 CA LYS A 16 44.680 12.972 -1.636 1.00 0.00 C ATOM 290 C LYS A 16 44.034 13.018 -3.021 1.00 0.00 C ATOM 291 O LYS A 16 44.072 14.055 -3.683 1.00 0.00 O ATOM 292 CB LYS A 16 46.102 12.409 -1.741 1.00 0.00 C ATOM 293 CG LYS A 16 47.013 13.437 -2.425 1.00 0.00 C ATOM 294 CD LYS A 16 48.373 12.806 -2.751 1.00 0.00 C ATOM 295 CE LYS A 16 49.093 12.374 -1.465 1.00 0.00 C ATOM 296 NZ LYS A 16 48.936 13.421 -0.416 1.00 0.00 N ATOM 0 H LYS A 16 44.341 11.313 -0.401 1.00 0.00 H new ATOM 0 HA LYS A 16 44.728 13.987 -1.241 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.485 12.173 -0.748 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.095 11.479 -2.310 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.543 13.798 -3.340 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.151 14.301 -1.775 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.233 11.943 -3.402 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.990 13.520 -3.297 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.684 11.428 -1.110 1.00 0.00 H new ATOM 0 HE3 LYS A 16 50.151 12.208 -1.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.741 13.378 0.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.904 14.359 -0.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 48.053 13.258 0.108 1.00 0.00 H new ATOM 310 N ILE A 17 43.442 11.899 -3.464 1.00 0.00 N ATOM 311 CA ILE A 17 42.798 11.865 -4.785 1.00 0.00 C ATOM 312 C ILE A 17 41.997 13.150 -5.042 1.00 0.00 C ATOM 313 O ILE A 17 41.713 13.494 -6.190 1.00 0.00 O ATOM 314 CB ILE A 17 41.857 10.644 -4.913 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.058 10.727 -6.233 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.901 10.616 -3.716 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.421 9.370 -6.575 1.00 0.00 C ATOM 0 H ILE A 17 43.396 11.025 -2.941 1.00 0.00 H new ATOM 0 HA ILE A 17 43.591 11.784 -5.528 1.00 0.00 H new ATOM 0 HB ILE A 17 42.448 9.728 -4.924 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.281 11.486 -6.145 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.718 11.038 -7.043 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.236 9.757 -3.802 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.476 10.539 -2.793 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.311 11.532 -3.700 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.864 9.454 -7.508 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.203 8.619 -6.686 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.744 9.074 -5.774 1.00 0.00 H new ATOM 329 N ILE A 18 41.648 13.861 -3.965 1.00 0.00 N ATOM 330 CA ILE A 18 40.892 15.119 -4.069 1.00 0.00 C ATOM 331 C ILE A 18 41.597 16.208 -3.260 1.00 0.00 C ATOM 332 O ILE A 18 42.318 17.038 -3.815 1.00 0.00 O ATOM 333 CB ILE A 18 39.442 14.944 -3.540 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.648 14.013 -4.496 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.750 16.319 -3.456 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.522 13.293 -3.738 1.00 0.00 C ATOM 0 H ILE A 18 41.876 13.589 -3.009 1.00 0.00 H new ATOM 0 HA ILE A 18 40.846 15.404 -5.120 1.00 0.00 H new ATOM 0 HB ILE A 18 39.472 14.498 -2.546 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.227 14.597 -5.315 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.321 13.280 -4.941 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.733 16.192 -3.085 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.306 16.965 -2.777 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.721 16.773 -4.447 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.977 12.645 -4.425 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.950 12.692 -2.935 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.839 14.030 -3.315 1.00 0.00 H new ATOM 348 N GLY A 19 41.384 16.196 -1.947 1.00 0.00 N ATOM 349 CA GLY A 19 42.001 17.181 -1.076 1.00 0.00 C ATOM 350 C GLY A 19 41.353 17.211 0.294 1.00 0.00 C ATOM 351 O GLY A 19 41.665 18.068 1.120 1.00 0.00 O ATOM 0 H GLY A 19 40.791 15.517 -1.469 1.00 0.00 H new ATOM 0 HA2 GLY A 19 43.063 16.957 -0.970 1.00 0.00 H new ATOM 0 HA3 GLY A 19 41.927 18.167 -1.534 1.00 0.00 H new ATOM 355 N GLY A 20 40.447 16.269 0.535 1.00 0.00 N ATOM 356 CA GLY A 20 39.760 16.198 1.810 1.00 0.00 C ATOM 357 C GLY A 20 38.916 17.431 2.067 1.00 0.00 C ATOM 358 O GLY A 20 38.343 17.589 3.145 1.00 0.00 O ATOM 0 H GLY A 20 40.176 15.550 -0.135 1.00 0.00 H new ATOM 0 HA2 GLY A 20 39.125 15.312 1.831 1.00 0.00 H new ATOM 0 HA3 GLY A 20 40.491 16.085 2.611 1.00 0.00 H new ATOM 362 N ALA A 21 38.842 18.308 1.071 1.00 0.00 N ATOM 363 CA ALA A 21 38.060 19.534 1.199 1.00 0.00 C ATOM 364 C ALA A 21 36.568 19.230 1.105 1.00 0.00 C ATOM 365 O ALA A 21 35.743 20.140 1.033 1.00 0.00 O ATOM 366 CB ALA A 21 38.458 20.514 0.106 1.00 0.00 C ATOM 0 H ALA A 21 39.310 18.195 0.172 1.00 0.00 H new ATOM 0 HA ALA A 21 38.263 19.977 2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 21 37.872 21.428 0.205 1.00 0.00 H new ATOM 0 HB2 ALA A 21 39.518 20.751 0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.270 20.067 -0.870 1.00 0.00 H new ATOM 372 N ALA A 22 36.230 17.944 1.105 1.00 0.00 N ATOM 373 CA ALA A 22 34.833 17.527 1.018 1.00 0.00 C ATOM 374 C ALA A 22 34.679 16.077 1.461 1.00 0.00 C ATOM 375 O ALA A 22 33.864 15.767 2.332 1.00 0.00 O ATOM 376 CB ALA A 22 34.334 17.688 -0.409 1.00 0.00 C ATOM 0 H ALA A 22 36.899 17.176 1.164 1.00 0.00 H new ATOM 0 HA ALA A 22 34.240 18.157 1.680 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.291 17.375 -0.467 1.00 0.00 H new ATOM 0 HB2 ALA A 22 34.417 18.733 -0.708 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.936 17.071 -1.077 1.00 0.00 H new ATOM 382 N LEU A 23 35.467 15.190 0.858 1.00 0.00 N ATOM 383 CA LEU A 23 35.413 13.770 1.199 1.00 0.00 C ATOM 384 C LEU A 23 36.168 13.507 2.499 1.00 0.00 C ATOM 385 O LEU A 23 37.084 12.685 2.543 1.00 0.00 O ATOM 386 CB LEU A 23 36.031 12.939 0.064 1.00 0.00 C ATOM 387 CG LEU A 23 35.698 11.435 0.247 1.00 0.00 C ATOM 388 CD1 LEU A 23 34.318 11.108 -0.348 1.00 0.00 C ATOM 389 CD2 LEU A 23 36.753 10.580 -0.465 1.00 0.00 C ATOM 0 H LEU A 23 36.147 15.427 0.135 1.00 0.00 H new ATOM 0 HA LEU A 23 34.371 13.481 1.333 1.00 0.00 H new ATOM 0 HB2 LEU A 23 35.652 13.287 -0.897 1.00 0.00 H new ATOM 0 HB3 LEU A 23 37.112 13.079 0.050 1.00 0.00 H new ATOM 0 HG LEU A 23 35.692 11.215 1.315 1.00 0.00 H new ATOM 0 HD11 LEU A 23 34.104 10.048 -0.209 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.555 11.701 0.155 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.316 11.342 -1.413 1.00 0.00 H new ATOM 0 HD21 LEU A 23 36.515 9.524 -0.334 1.00 0.00 H new ATOM 0 HD22 LEU A 23 36.760 10.821 -1.528 1.00 0.00 H new ATOM 0 HD23 LEU A 23 37.735 10.786 -0.040 1.00 0.00 H new ATOM 401 N ASP A 24 35.779 14.212 3.557 1.00 0.00 N ATOM 402 CA ASP A 24 36.424 14.049 4.855 1.00 0.00 C ATOM 403 C ASP A 24 35.569 14.672 5.954 1.00 0.00 C ATOM 404 O ASP A 24 35.989 14.758 7.109 1.00 0.00 O ATOM 405 CB ASP A 24 37.803 14.710 4.840 1.00 0.00 C ATOM 406 CG ASP A 24 38.508 14.453 6.172 1.00 0.00 C ATOM 407 OD1 ASP A 24 38.140 13.499 6.839 1.00 0.00 O ATOM 408 OD2 ASP A 24 39.403 15.213 6.505 1.00 0.00 O ATOM 0 H ASP A 24 35.024 14.898 3.541 1.00 0.00 H new ATOM 0 HA ASP A 24 36.537 12.984 5.056 1.00 0.00 H new ATOM 0 HB2 ASP A 24 38.399 14.313 4.019 1.00 0.00 H new ATOM 0 HB3 ASP A 24 37.702 15.782 4.671 1.00 0.00 H new ATOM 413 N HIS A 25 34.367 15.106 5.586 1.00 0.00 N ATOM 414 CA HIS A 25 33.458 15.720 6.545 1.00 0.00 C ATOM 415 C HIS A 25 33.278 14.818 7.764 1.00 0.00 C ATOM 416 O HIS A 25 32.716 15.233 8.778 1.00 0.00 O ATOM 417 CB HIS A 25 32.101 15.975 5.887 1.00 0.00 C ATOM 418 CG HIS A 25 31.168 16.614 6.879 1.00 0.00 C ATOM 419 ND1 HIS A 25 30.013 15.985 7.316 1.00 0.00 N ATOM 420 CD2 HIS A 25 31.206 17.823 7.528 1.00 0.00 C ATOM 421 CE1 HIS A 25 29.408 16.812 8.190 1.00 0.00 C ATOM 422 NE2 HIS A 25 30.093 17.945 8.355 1.00 0.00 N ATOM 0 H HIS A 25 34.002 15.044 4.635 1.00 0.00 H new ATOM 0 HA HIS A 25 33.886 16.668 6.870 1.00 0.00 H new ATOM 0 HB2 HIS A 25 32.223 16.623 5.019 1.00 0.00 H new ATOM 0 HB3 HIS A 25 31.678 15.037 5.528 1.00 0.00 H new ATOM 0 HD2 HIS A 25 31.981 18.566 7.414 1.00 0.00 H new ATOM 0 HE1 HIS A 25 28.481 16.586 8.696 1.00 0.00 H new ATOM 0 HE2 HIS A 25 29.853 18.732 8.958 1.00 0.00 H new ATOM 430 N LEU A 26 33.755 13.583 7.656 1.00 0.00 N ATOM 431 CA LEU A 26 33.639 12.631 8.755 1.00 0.00 C ATOM 432 C LEU A 26 34.333 13.180 10.001 1.00 0.00 C ATOM 433 O LEU A 26 33.727 13.281 11.067 1.00 0.00 O ATOM 434 CB LEU A 26 34.272 11.287 8.354 1.00 0.00 C ATOM 435 CG LEU A 26 33.329 10.516 7.417 1.00 0.00 C ATOM 436 CD1 LEU A 26 33.092 11.317 6.126 1.00 0.00 C ATOM 437 CD2 LEU A 26 33.962 9.163 7.076 1.00 0.00 C ATOM 0 H LEU A 26 34.222 13.219 6.825 1.00 0.00 H new ATOM 0 HA LEU A 26 32.583 12.476 8.977 1.00 0.00 H new ATOM 0 HB2 LEU A 26 35.227 11.460 7.859 1.00 0.00 H new ATOM 0 HB3 LEU A 26 34.477 10.693 9.245 1.00 0.00 H new ATOM 0 HG LEU A 26 32.371 10.363 7.914 1.00 0.00 H new ATOM 0 HD11 LEU A 26 32.422 10.760 5.470 1.00 0.00 H new ATOM 0 HD12 LEU A 26 32.642 12.279 6.372 1.00 0.00 H new ATOM 0 HD13 LEU A 26 34.043 11.480 5.619 1.00 0.00 H new ATOM 0 HD21 LEU A 26 33.300 8.609 6.411 1.00 0.00 H new ATOM 0 HD22 LEU A 26 34.920 9.324 6.582 1.00 0.00 H new ATOM 0 HD23 LEU A 26 34.117 8.593 7.992 1.00 0.00 H new TER 449 LEU A 26