USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 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+ -154:sc= -1.76 (180deg=-3.27!) USER MOD Single : A 4 LYS NZ :NH3+ -153:sc= -1.4 (180deg=-2.08) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= -0.0173 (180deg=-0.254) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 163:sc= -0.0196 (180deg=-0.324) USER MOD Single : A 25 HIS : no HD1:sc= -0.622 X(o=-0.62,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 53.908 -2.291 0.795 1.00 0.00 N ATOM 2 CA GLY A 1 53.355 -0.979 1.080 1.00 0.00 C ATOM 3 C GLY A 1 54.420 -0.001 1.534 1.00 0.00 C ATOM 4 O GLY A 1 54.136 1.173 1.772 1.00 0.00 O ATOM 0 H1 GLY A 1 53.304 -2.780 0.104 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.866 -2.186 0.405 1.00 0.00 H new ATOM 0 H3 GLY A 1 53.951 -2.848 1.672 1.00 0.00 H new ATOM 0 HA2 GLY A 1 52.863 -0.591 0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 1 52.591 -1.067 1.852 1.00 0.00 H new ATOM 10 N ARG A 2 55.651 -0.487 1.655 1.00 0.00 N ATOM 11 CA ARG A 2 56.757 0.360 2.083 1.00 0.00 C ATOM 12 C ARG A 2 57.109 1.371 0.997 1.00 0.00 C ATOM 13 O ARG A 2 56.766 2.548 1.100 1.00 0.00 O ATOM 14 CB ARG A 2 57.982 -0.501 2.400 1.00 0.00 C ATOM 15 CG ARG A 2 57.630 -1.504 3.499 1.00 0.00 C ATOM 16 CD ARG A 2 58.819 -2.438 3.738 1.00 0.00 C ATOM 17 NE ARG A 2 59.967 -1.653 4.273 1.00 0.00 N ATOM 18 CZ ARG A 2 61.019 -2.271 4.736 1.00 0.00 C ATOM 19 NH1 ARG A 2 61.385 -3.414 4.222 1.00 0.00 N ATOM 20 NH2 ARG A 2 61.708 -1.744 5.712 1.00 0.00 N ATOM 0 H ARG A 2 55.906 -1.456 1.464 1.00 0.00 H new ATOM 0 HA ARG A 2 56.451 0.900 2.979 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.311 -1.028 1.504 1.00 0.00 H new ATOM 0 HB3 ARG A 2 58.810 0.131 2.721 1.00 0.00 H new ATOM 0 HG2 ARG A 2 57.377 -0.977 4.419 1.00 0.00 H new ATOM 0 HG3 ARG A 2 56.752 -2.082 3.211 1.00 0.00 H new ATOM 0 HD2 ARG A 2 58.543 -3.224 4.441 1.00 0.00 H new ATOM 0 HD3 ARG A 2 59.103 -2.929 2.807 1.00 0.00 H new ATOM 0 HE ARG A 2 59.931 -0.634 4.277 1.00 0.00 H new ATOM 0 HH11 ARG A 2 60.849 -3.825 3.458 1.00 0.00 H new ATOM 0 HH12 ARG A 2 62.207 -3.896 4.585 1.00 0.00 H new ATOM 0 HH21 ARG A 2 61.424 -0.850 6.112 1.00 0.00 H new ATOM 0 HH22 ARG A 2 62.530 -2.227 6.074 1.00 0.00 H new ATOM 34 N ARG A 3 57.794 0.901 -0.042 1.00 0.00 N ATOM 35 CA ARG A 3 58.190 1.767 -1.149 1.00 0.00 C ATOM 36 C ARG A 3 59.071 2.914 -0.656 1.00 0.00 C ATOM 37 O ARG A 3 60.289 2.888 -0.832 1.00 0.00 O ATOM 38 CB ARG A 3 56.950 2.329 -1.851 1.00 0.00 C ATOM 39 CG ARG A 3 55.967 1.192 -2.157 1.00 0.00 C ATOM 40 CD ARG A 3 56.628 0.148 -3.070 1.00 0.00 C ATOM 41 NE ARG A 3 55.570 -0.637 -3.769 1.00 0.00 N ATOM 42 CZ ARG A 3 54.821 -1.466 -3.095 1.00 0.00 C ATOM 43 NH1 ARG A 3 53.720 -1.925 -3.623 1.00 0.00 N ATOM 44 NH2 ARG A 3 55.173 -1.836 -1.894 1.00 0.00 N ATOM 0 H ARG A 3 58.086 -0.071 -0.141 1.00 0.00 H new ATOM 0 HA ARG A 3 58.764 1.170 -1.858 1.00 0.00 H new ATOM 0 HB2 ARG A 3 56.470 3.077 -1.219 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.239 2.830 -2.775 1.00 0.00 H new ATOM 0 HG2 ARG A 3 55.644 0.721 -1.228 1.00 0.00 H new ATOM 0 HG3 ARG A 3 55.075 1.593 -2.638 1.00 0.00 H new ATOM 0 HD2 ARG A 3 57.272 0.641 -3.798 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.261 -0.517 -2.482 1.00 0.00 H new ATOM 0 HE ARG A 3 55.432 -0.526 -4.773 1.00 0.00 H new ATOM 0 HH11 ARG A 3 53.445 -1.636 -4.562 1.00 0.00 H new ATOM 0 HH12 ARG A 3 53.134 -2.573 -3.097 1.00 0.00 H new ATOM 0 HH21 ARG A 3 56.034 -1.477 -1.482 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.587 -2.484 -1.368 1.00 0.00 H new ATOM 58 N LYS A 4 58.452 3.921 -0.043 1.00 0.00 N ATOM 59 CA LYS A 4 59.197 5.073 0.464 1.00 0.00 C ATOM 60 C LYS A 4 58.402 5.794 1.552 1.00 0.00 C ATOM 61 O LYS A 4 57.925 6.910 1.354 1.00 0.00 O ATOM 62 CB LYS A 4 59.527 6.047 -0.681 1.00 0.00 C ATOM 63 CG LYS A 4 58.278 6.328 -1.534 1.00 0.00 C ATOM 64 CD LYS A 4 58.684 7.047 -2.826 1.00 0.00 C ATOM 65 CE LYS A 4 59.467 8.325 -2.497 1.00 0.00 C ATOM 66 NZ LYS A 4 58.846 9.007 -1.326 1.00 0.00 N ATOM 0 H LYS A 4 57.445 3.964 0.114 1.00 0.00 H new ATOM 0 HA LYS A 4 60.129 4.710 0.897 1.00 0.00 H new ATOM 0 HB2 LYS A 4 59.911 6.981 -0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 4 60.314 5.626 -1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.770 5.393 -1.771 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.573 6.940 -0.972 1.00 0.00 H new ATOM 0 HD2 LYS A 4 59.294 6.386 -3.442 1.00 0.00 H new ATOM 0 HD3 LYS A 4 57.796 7.295 -3.407 1.00 0.00 H new ATOM 0 HE2 LYS A 4 60.506 8.080 -2.278 1.00 0.00 H new ATOM 0 HE3 LYS A 4 59.471 8.992 -3.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 59.042 10.027 -1.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.818 8.851 -1.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 59.244 8.619 -0.447 1.00 0.00 H new ATOM 80 N ARG A 5 58.276 5.145 2.707 1.00 0.00 N ATOM 81 CA ARG A 5 57.547 5.722 3.834 1.00 0.00 C ATOM 82 C ARG A 5 56.118 6.083 3.436 1.00 0.00 C ATOM 83 O ARG A 5 55.179 5.345 3.733 1.00 0.00 O ATOM 84 CB ARG A 5 58.271 6.972 4.344 1.00 0.00 C ATOM 85 CG ARG A 5 59.684 6.596 4.799 1.00 0.00 C ATOM 86 CD ARG A 5 60.502 7.867 5.038 1.00 0.00 C ATOM 87 NE ARG A 5 60.775 8.532 3.733 1.00 0.00 N ATOM 88 CZ ARG A 5 61.249 9.749 3.707 1.00 0.00 C ATOM 89 NH1 ARG A 5 61.676 10.258 2.585 1.00 0.00 N ATOM 90 NH2 ARG A 5 61.296 10.455 4.804 1.00 0.00 N ATOM 0 H ARG A 5 58.668 4.221 2.887 1.00 0.00 H new ATOM 0 HA ARG A 5 57.507 4.976 4.628 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.319 7.724 3.556 1.00 0.00 H new ATOM 0 HB3 ARG A 5 57.717 7.414 5.172 1.00 0.00 H new ATOM 0 HG2 ARG A 5 59.637 6.004 5.713 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.168 5.977 4.043 1.00 0.00 H new ATOM 0 HD2 ARG A 5 59.959 8.544 5.697 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.440 7.621 5.537 1.00 0.00 H new ATOM 0 HE ARG A 5 60.592 8.037 2.860 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.640 9.706 1.728 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.046 11.208 2.564 1.00 0.00 H new ATOM 0 HH21 ARG A 5 60.963 10.056 5.682 1.00 0.00 H new ATOM 0 HH22 ARG A 5 61.666 11.405 4.783 1.00 0.00 H new ATOM 104 N LYS A 6 55.957 7.226 2.768 1.00 0.00 N ATOM 105 CA LYS A 6 54.633 7.689 2.336 1.00 0.00 C ATOM 106 C LYS A 6 54.707 8.300 0.937 1.00 0.00 C ATOM 107 O LYS A 6 55.631 8.017 0.176 1.00 0.00 O ATOM 108 CB LYS A 6 54.110 8.738 3.321 1.00 0.00 C ATOM 109 CG LYS A 6 54.282 8.225 4.752 1.00 0.00 C ATOM 110 CD LYS A 6 53.656 9.221 5.730 1.00 0.00 C ATOM 111 CE LYS A 6 53.821 8.703 7.160 1.00 0.00 C ATOM 112 NZ LYS A 6 52.947 7.513 7.363 1.00 0.00 N ATOM 0 H LYS A 6 56.724 7.849 2.514 1.00 0.00 H new ATOM 0 HA LYS A 6 53.957 6.835 2.311 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.651 9.675 3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.059 8.947 3.122 1.00 0.00 H new ATOM 0 HG2 LYS A 6 53.810 7.248 4.859 1.00 0.00 H new ATOM 0 HG3 LYS A 6 55.340 8.094 4.978 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.132 10.196 5.628 1.00 0.00 H new ATOM 0 HD3 LYS A 6 52.599 9.357 5.501 1.00 0.00 H new ATOM 0 HE2 LYS A 6 54.862 8.438 7.344 1.00 0.00 H new ATOM 0 HE3 LYS A 6 53.560 9.485 7.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 52.833 7.336 8.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 52.015 7.690 6.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 53.382 6.682 6.914 1.00 0.00 H new ATOM 126 N TRP A 7 53.726 9.145 0.621 1.00 0.00 N ATOM 127 CA TRP A 7 53.665 9.823 -0.677 1.00 0.00 C ATOM 128 C TRP A 7 53.253 8.868 -1.802 1.00 0.00 C ATOM 129 O TRP A 7 52.645 9.293 -2.785 1.00 0.00 O ATOM 130 CB TRP A 7 55.025 10.468 -1.010 1.00 0.00 C ATOM 131 CG TRP A 7 54.842 11.570 -2.012 1.00 0.00 C ATOM 132 CD1 TRP A 7 54.724 11.393 -3.349 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.754 13.004 -1.777 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.568 12.629 -3.954 1.00 0.00 N ATOM 135 CE2 TRP A 7 54.578 13.655 -3.032 1.00 0.00 C ATOM 136 CE3 TRP A 7 54.807 13.804 -0.607 1.00 0.00 C ATOM 137 CZ2 TRP A 7 54.460 15.053 -3.124 1.00 0.00 C ATOM 138 CZ3 TRP A 7 54.688 15.212 -0.696 1.00 0.00 C ATOM 139 CH2 TRP A 7 54.516 15.834 -1.952 1.00 0.00 C ATOM 0 H TRP A 7 52.957 9.378 1.250 1.00 0.00 H new ATOM 0 HA TRP A 7 52.903 10.599 -0.602 1.00 0.00 H new ATOM 0 HB2 TRP A 7 55.481 10.863 -0.102 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.706 9.715 -1.406 1.00 0.00 H new ATOM 0 HD1 TRP A 7 54.748 10.442 -3.861 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.459 12.764 -4.959 1.00 0.00 H new ATOM 0 HE3 TRP A 7 54.939 13.336 0.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 54.327 15.525 -4.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 54.729 15.813 0.200 1.00 0.00 H new ATOM 0 HH2 TRP A 7 54.427 16.909 -2.015 1.00 0.00 H new ATOM 150 N LEU A 8 53.584 7.587 -1.665 1.00 0.00 N ATOM 151 CA LEU A 8 53.235 6.614 -2.698 1.00 0.00 C ATOM 152 C LEU A 8 51.752 6.700 -3.060 1.00 0.00 C ATOM 153 O LEU A 8 51.311 6.103 -4.041 1.00 0.00 O ATOM 154 CB LEU A 8 53.599 5.184 -2.257 1.00 0.00 C ATOM 155 CG LEU A 8 52.753 4.723 -1.055 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.067 3.249 -0.772 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.079 5.567 0.194 1.00 0.00 C ATOM 0 H LEU A 8 54.085 7.202 -0.864 1.00 0.00 H new ATOM 0 HA LEU A 8 53.817 6.857 -3.587 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.450 4.498 -3.091 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.656 5.143 -1.995 1.00 0.00 H new ATOM 0 HG LEU A 8 51.696 4.849 -1.289 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.475 2.907 0.077 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.822 2.650 -1.649 1.00 0.00 H new ATOM 0 HD13 LEU A 8 54.127 3.140 -0.543 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.471 5.226 1.032 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.135 5.457 0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.862 6.616 -0.009 1.00 0.00 H new ATOM 169 N ARG A 9 50.990 7.452 -2.267 1.00 0.00 N ATOM 170 CA ARG A 9 49.558 7.618 -2.518 1.00 0.00 C ATOM 171 C ARG A 9 48.793 6.347 -2.151 1.00 0.00 C ATOM 172 O ARG A 9 47.872 5.942 -2.860 1.00 0.00 O ATOM 173 CB ARG A 9 49.321 7.980 -4.005 1.00 0.00 C ATOM 174 CG ARG A 9 48.043 8.842 -4.165 1.00 0.00 C ATOM 175 CD ARG A 9 48.375 10.328 -3.981 1.00 0.00 C ATOM 176 NE ARG A 9 49.246 10.780 -5.102 1.00 0.00 N ATOM 177 CZ ARG A 9 49.678 12.012 -5.138 1.00 0.00 C ATOM 178 NH1 ARG A 9 50.187 12.492 -6.240 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.600 12.762 -4.074 1.00 0.00 N ATOM 0 H ARG A 9 51.337 7.954 -1.450 1.00 0.00 H new ATOM 0 HA ARG A 9 49.187 8.430 -1.892 1.00 0.00 H new ATOM 0 HB2 ARG A 9 50.182 8.523 -4.393 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.226 7.068 -4.595 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.608 8.679 -5.151 1.00 0.00 H new ATOM 0 HG3 ARG A 9 47.296 8.536 -3.432 1.00 0.00 H new ATOM 0 HD2 ARG A 9 47.458 10.917 -3.957 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.879 10.484 -3.027 1.00 0.00 H new ATOM 0 HE ARG A 9 49.505 10.127 -5.842 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.247 11.905 -7.072 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.525 13.454 -6.269 1.00 0.00 H new ATOM 0 HH21 ARG A 9 49.202 12.386 -3.213 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.937 13.724 -4.102 1.00 0.00 H new ATOM 193 N ARG A 10 49.171 5.735 -1.035 1.00 0.00 N ATOM 194 CA ARG A 10 48.498 4.523 -0.585 1.00 0.00 C ATOM 195 C ARG A 10 46.999 4.797 -0.455 1.00 0.00 C ATOM 196 O ARG A 10 46.250 4.655 -1.422 1.00 0.00 O ATOM 197 CB ARG A 10 49.090 4.049 0.763 1.00 0.00 C ATOM 198 CG ARG A 10 49.591 5.255 1.574 1.00 0.00 C ATOM 199 CD ARG A 10 49.836 4.835 3.026 1.00 0.00 C ATOM 200 NE ARG A 10 50.834 3.730 3.059 1.00 0.00 N ATOM 201 CZ ARG A 10 51.156 3.175 4.196 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.670 3.900 5.153 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.965 1.897 4.375 1.00 0.00 N ATOM 0 H ARG A 10 49.930 6.053 -0.432 1.00 0.00 H new ATOM 0 HA ARG A 10 48.651 3.729 -1.316 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.333 3.508 1.331 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.911 3.355 0.584 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.512 5.642 1.137 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.857 6.060 1.537 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.198 5.684 3.606 1.00 0.00 H new ATOM 0 HD3 ARG A 10 48.902 4.510 3.485 1.00 0.00 H new ATOM 0 HE ARG A 10 51.266 3.407 2.193 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.820 4.899 5.012 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.922 3.467 6.042 1.00 0.00 H new ATOM 0 HH21 ARG A 10 50.564 1.332 3.627 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.217 1.463 5.263 1.00 0.00 H new ATOM 217 N ILE A 11 46.569 5.201 0.738 1.00 0.00 N ATOM 218 CA ILE A 11 45.158 5.509 0.976 1.00 0.00 C ATOM 219 C ILE A 11 44.869 6.956 0.587 1.00 0.00 C ATOM 220 O ILE A 11 43.712 7.357 0.464 1.00 0.00 O ATOM 221 CB ILE A 11 44.786 5.309 2.463 1.00 0.00 C ATOM 222 CG1 ILE A 11 45.812 6.042 3.356 1.00 0.00 C ATOM 223 CG2 ILE A 11 44.784 3.809 2.786 1.00 0.00 C ATOM 224 CD1 ILE A 11 45.254 6.227 4.774 1.00 0.00 C ATOM 0 H ILE A 11 47.172 5.323 1.552 1.00 0.00 H new ATOM 0 HA ILE A 11 44.561 4.829 0.368 1.00 0.00 H new ATOM 0 HB ILE A 11 43.794 5.719 2.653 1.00 0.00 H new ATOM 0 HG12 ILE A 11 46.741 5.473 3.396 1.00 0.00 H new ATOM 0 HG13 ILE A 11 46.051 7.013 2.923 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.522 3.663 3.834 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.054 3.302 2.155 1.00 0.00 H new ATOM 0 HG23 ILE A 11 45.775 3.395 2.598 1.00 0.00 H new ATOM 0 HD11 ILE A 11 45.989 6.745 5.390 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.338 6.816 4.731 1.00 0.00 H new ATOM 0 HD13 ILE A 11 45.038 5.252 5.210 1.00 0.00 H new ATOM 236 N GLY A 12 45.933 7.733 0.395 1.00 0.00 N ATOM 237 CA GLY A 12 45.784 9.126 0.018 1.00 0.00 C ATOM 238 C GLY A 12 44.907 9.275 -1.200 1.00 0.00 C ATOM 239 O GLY A 12 43.980 10.082 -1.215 1.00 0.00 O ATOM 0 H GLY A 12 46.898 7.419 0.495 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.354 9.685 0.849 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.765 9.557 -0.183 1.00 0.00 H new ATOM 243 N LYS A 13 45.181 8.473 -2.224 1.00 0.00 N ATOM 244 CA LYS A 13 44.382 8.503 -3.450 1.00 0.00 C ATOM 245 C LYS A 13 42.893 8.571 -3.102 1.00 0.00 C ATOM 246 O LYS A 13 42.063 8.972 -3.918 1.00 0.00 O ATOM 247 CB LYS A 13 44.678 7.241 -4.282 1.00 0.00 C ATOM 248 CG LYS A 13 43.715 7.127 -5.499 1.00 0.00 C ATOM 249 CD LYS A 13 42.548 6.155 -5.197 1.00 0.00 C ATOM 250 CE LYS A 13 42.989 4.699 -5.418 1.00 0.00 C ATOM 251 NZ LYS A 13 41.814 3.798 -5.250 1.00 0.00 N ATOM 0 H LYS A 13 45.945 7.797 -2.233 1.00 0.00 H new ATOM 0 HA LYS A 13 44.643 9.386 -4.033 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.710 7.268 -4.633 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.579 6.356 -3.653 1.00 0.00 H new ATOM 0 HG2 LYS A 13 43.318 8.112 -5.746 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.267 6.778 -6.372 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.213 6.288 -4.168 1.00 0.00 H new ATOM 0 HD3 LYS A 13 41.699 6.386 -5.840 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.412 4.582 -6.416 1.00 0.00 H new ATOM 0 HE3 LYS A 13 43.771 4.432 -4.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.109 2.812 -5.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 41.430 3.903 -4.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 41.082 4.049 -5.945 1.00 0.00 H new ATOM 265 N GLY A 14 42.574 8.177 -1.867 1.00 0.00 N ATOM 266 CA GLY A 14 41.203 8.186 -1.379 1.00 0.00 C ATOM 267 C GLY A 14 40.859 9.463 -0.632 1.00 0.00 C ATOM 268 O GLY A 14 39.785 10.028 -0.838 1.00 0.00 O ATOM 0 H GLY A 14 43.257 7.846 -1.185 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.521 8.066 -2.220 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.050 7.331 -0.720 1.00 0.00 H new ATOM 272 N VAL A 15 41.763 9.925 0.247 1.00 0.00 N ATOM 273 CA VAL A 15 41.514 11.151 1.028 1.00 0.00 C ATOM 274 C VAL A 15 42.319 12.328 0.474 1.00 0.00 C ATOM 275 O VAL A 15 41.803 13.439 0.357 1.00 0.00 O ATOM 276 CB VAL A 15 41.879 10.953 2.518 1.00 0.00 C ATOM 277 CG1 VAL A 15 40.857 10.021 3.174 1.00 0.00 C ATOM 278 CG2 VAL A 15 43.272 10.331 2.644 1.00 0.00 C ATOM 0 H VAL A 15 42.660 9.477 0.434 1.00 0.00 H new ATOM 0 HA VAL A 15 40.449 11.368 0.946 1.00 0.00 H new ATOM 0 HB VAL A 15 41.872 11.924 3.013 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.114 9.881 4.224 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.863 10.461 3.099 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.866 9.056 2.667 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.517 10.197 3.698 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.285 9.363 2.142 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.008 10.989 2.182 1.00 0.00 H new ATOM 288 N LYS A 16 43.580 12.081 0.138 1.00 0.00 N ATOM 289 CA LYS A 16 44.442 13.133 -0.397 1.00 0.00 C ATOM 290 C LYS A 16 43.731 13.914 -1.502 1.00 0.00 C ATOM 291 O LYS A 16 43.403 15.087 -1.328 1.00 0.00 O ATOM 292 CB LYS A 16 45.733 12.517 -0.950 1.00 0.00 C ATOM 293 CG LYS A 16 46.783 13.617 -1.245 1.00 0.00 C ATOM 294 CD LYS A 16 47.599 13.937 0.018 1.00 0.00 C ATOM 295 CE LYS A 16 48.688 14.955 -0.327 1.00 0.00 C ATOM 296 NZ LYS A 16 48.056 16.252 -0.700 1.00 0.00 N ATOM 0 H LYS A 16 44.028 11.169 0.225 1.00 0.00 H new ATOM 0 HA LYS A 16 44.683 13.822 0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.138 11.804 -0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.515 11.962 -1.862 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.450 13.287 -2.042 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.284 14.518 -1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 16 46.946 14.335 0.795 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.049 13.027 0.415 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.353 15.094 0.525 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.298 14.585 -1.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 48.766 17.010 -0.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 47.679 16.189 -1.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 47.281 16.463 -0.039 1.00 0.00 H new ATOM 310 N ILE A 17 43.503 13.261 -2.639 1.00 0.00 N ATOM 311 CA ILE A 17 42.840 13.920 -3.764 1.00 0.00 C ATOM 312 C ILE A 17 41.341 14.072 -3.509 1.00 0.00 C ATOM 313 O ILE A 17 40.539 14.012 -4.440 1.00 0.00 O ATOM 314 CB ILE A 17 43.040 13.125 -5.071 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.460 11.710 -4.916 1.00 0.00 C ATOM 316 CG2 ILE A 17 44.536 13.033 -5.389 1.00 0.00 C ATOM 317 CD1 ILE A 17 42.728 10.889 -6.186 1.00 0.00 C ATOM 0 H ILE A 17 43.763 12.289 -2.806 1.00 0.00 H new ATOM 0 HA ILE A 17 43.293 14.906 -3.865 1.00 0.00 H new ATOM 0 HB ILE A 17 42.524 13.636 -5.884 1.00 0.00 H new ATOM 0 HG12 ILE A 17 42.908 11.217 -4.053 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.388 11.766 -4.729 1.00 0.00 H new ATOM 0 HG21 ILE A 17 44.678 12.471 -6.312 1.00 0.00 H new ATOM 0 HG22 ILE A 17 44.945 14.036 -5.508 1.00 0.00 H new ATOM 0 HG23 ILE A 17 45.051 12.526 -4.573 1.00 0.00 H new ATOM 0 HD11 ILE A 17 42.313 9.888 -6.066 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.258 11.377 -7.040 1.00 0.00 H new ATOM 0 HD13 ILE A 17 43.803 10.819 -6.354 1.00 0.00 H new ATOM 329 N ILE A 18 40.970 14.274 -2.249 1.00 0.00 N ATOM 330 CA ILE A 18 39.564 14.435 -1.895 1.00 0.00 C ATOM 331 C ILE A 18 38.730 13.295 -2.478 1.00 0.00 C ATOM 332 O ILE A 18 38.391 13.305 -3.661 1.00 0.00 O ATOM 333 CB ILE A 18 39.012 15.776 -2.427 1.00 0.00 C ATOM 334 CG1 ILE A 18 40.015 16.895 -2.111 1.00 0.00 C ATOM 335 CG2 ILE A 18 37.664 16.085 -1.761 1.00 0.00 C ATOM 336 CD1 ILE A 18 39.454 18.248 -2.564 1.00 0.00 C ATOM 0 H ILE A 18 41.617 14.330 -1.462 1.00 0.00 H new ATOM 0 HA ILE A 18 39.496 14.422 -0.807 1.00 0.00 H new ATOM 0 HB ILE A 18 38.867 15.708 -3.505 1.00 0.00 H new ATOM 0 HG12 ILE A 18 40.221 16.918 -1.041 1.00 0.00 H new ATOM 0 HG13 ILE A 18 40.962 16.698 -2.614 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.279 17.032 -2.140 1.00 0.00 H new ATOM 0 HG22 ILE A 18 36.955 15.289 -1.988 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.799 16.154 -0.682 1.00 0.00 H new ATOM 0 HD11 ILE A 18 40.173 19.035 -2.335 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.271 18.225 -3.638 1.00 0.00 H new ATOM 0 HD13 ILE A 18 38.519 18.448 -2.041 1.00 0.00 H new ATOM 348 N GLY A 19 38.403 12.315 -1.641 1.00 0.00 N ATOM 349 CA GLY A 19 37.614 11.184 -2.088 1.00 0.00 C ATOM 350 C GLY A 19 36.246 11.608 -2.580 1.00 0.00 C ATOM 351 O GLY A 19 35.533 12.344 -1.899 1.00 0.00 O ATOM 0 H GLY A 19 38.672 12.285 -0.658 1.00 0.00 H new ATOM 0 HA2 GLY A 19 38.143 10.666 -2.888 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.501 10.474 -1.269 1.00 0.00 H new ATOM 355 N GLY A 20 35.877 11.141 -3.769 1.00 0.00 N ATOM 356 CA GLY A 20 34.585 11.479 -4.339 1.00 0.00 C ATOM 357 C GLY A 20 33.462 11.255 -3.348 1.00 0.00 C ATOM 358 O GLY A 20 33.427 10.232 -2.663 1.00 0.00 O ATOM 0 H GLY A 20 36.453 10.532 -4.350 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.588 12.522 -4.656 1.00 0.00 H new ATOM 0 HA3 GLY A 20 34.411 10.875 -5.230 1.00 0.00 H new ATOM 362 N ALA A 21 32.541 12.212 -3.263 1.00 0.00 N ATOM 363 CA ALA A 21 31.425 12.088 -2.334 1.00 0.00 C ATOM 364 C ALA A 21 31.946 11.805 -0.932 1.00 0.00 C ATOM 365 O ALA A 21 31.223 11.276 -0.094 1.00 0.00 O ATOM 366 CB ALA A 21 30.509 10.959 -2.782 1.00 0.00 C ATOM 0 H ALA A 21 32.545 13.068 -3.817 1.00 0.00 H new ATOM 0 HA ALA A 21 30.864 13.023 -2.322 1.00 0.00 H new ATOM 0 HB1 ALA A 21 29.675 10.869 -2.085 1.00 0.00 H new ATOM 0 HB2 ALA A 21 30.127 11.175 -3.780 1.00 0.00 H new ATOM 0 HB3 ALA A 21 31.068 10.023 -2.802 1.00 0.00 H new ATOM 372 N ALA A 22 33.215 12.135 -0.688 1.00 0.00 N ATOM 373 CA ALA A 22 33.814 11.867 0.616 1.00 0.00 C ATOM 374 C ALA A 22 33.684 10.384 0.898 1.00 0.00 C ATOM 375 O ALA A 22 33.268 9.973 1.982 1.00 0.00 O ATOM 376 CB ALA A 22 33.118 12.678 1.700 1.00 0.00 C ATOM 0 H ALA A 22 33.837 12.580 -1.363 1.00 0.00 H new ATOM 0 HA ALA A 22 34.865 12.156 0.611 1.00 0.00 H new ATOM 0 HB1 ALA A 22 33.578 12.465 2.665 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.215 13.741 1.478 1.00 0.00 H new ATOM 0 HB3 ALA A 22 32.062 12.409 1.734 1.00 0.00 H new ATOM 382 N LEU A 23 34.008 9.583 -0.116 1.00 0.00 N ATOM 383 CA LEU A 23 33.886 8.140 -0.001 1.00 0.00 C ATOM 384 C LEU A 23 32.455 7.811 0.396 1.00 0.00 C ATOM 385 O LEU A 23 32.173 6.753 0.958 1.00 0.00 O ATOM 386 CB LEU A 23 34.864 7.599 1.050 1.00 0.00 C ATOM 387 CG LEU A 23 36.254 8.214 0.845 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.200 7.687 1.929 1.00 0.00 C ATOM 389 CD2 LEU A 23 36.798 7.835 -0.540 1.00 0.00 C ATOM 0 H LEU A 23 34.354 9.910 -1.018 1.00 0.00 H new ATOM 0 HA LEU A 23 34.128 7.673 -0.956 1.00 0.00 H new ATOM 0 HB2 LEU A 23 34.499 7.831 2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 23 34.924 6.513 0.977 1.00 0.00 H new ATOM 0 HG LEU A 23 36.182 9.300 0.912 1.00 0.00 H new ATOM 0 HD11 LEU A 23 38.190 8.120 1.789 1.00 0.00 H new ATOM 0 HD12 LEU A 23 36.818 7.964 2.911 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.266 6.601 1.858 1.00 0.00 H new ATOM 0 HD21 LEU A 23 37.785 8.276 -0.676 1.00 0.00 H new ATOM 0 HD22 LEU A 23 36.871 6.750 -0.618 1.00 0.00 H new ATOM 0 HD23 LEU A 23 36.124 8.209 -1.311 1.00 0.00 H new ATOM 401 N ASP A 24 31.555 8.757 0.107 1.00 0.00 N ATOM 402 CA ASP A 24 30.139 8.610 0.441 1.00 0.00 C ATOM 403 C ASP A 24 29.993 8.029 1.841 1.00 0.00 C ATOM 404 O ASP A 24 29.243 7.081 2.073 1.00 0.00 O ATOM 405 CB ASP A 24 29.436 7.742 -0.601 1.00 0.00 C ATOM 406 CG ASP A 24 30.202 6.431 -0.796 1.00 0.00 C ATOM 407 OD1 ASP A 24 30.076 5.563 0.051 1.00 0.00 O ATOM 408 OD2 ASP A 24 30.901 6.321 -1.790 1.00 0.00 O ATOM 0 H ASP A 24 31.786 9.634 -0.359 1.00 0.00 H new ATOM 0 HA ASP A 24 29.663 9.591 0.431 1.00 0.00 H new ATOM 0 HB2 ASP A 24 28.415 7.532 -0.282 1.00 0.00 H new ATOM 0 HB3 ASP A 24 29.370 8.278 -1.548 1.00 0.00 H new ATOM 413 N HIS A 25 30.743 8.624 2.763 1.00 0.00 N ATOM 414 CA HIS A 25 30.744 8.202 4.156 1.00 0.00 C ATOM 415 C HIS A 25 29.495 8.708 4.875 1.00 0.00 C ATOM 416 O HIS A 25 29.560 9.121 6.032 1.00 0.00 O ATOM 417 CB HIS A 25 31.995 8.755 4.842 1.00 0.00 C ATOM 418 CG HIS A 25 32.122 8.160 6.218 1.00 0.00 C ATOM 419 ND1 HIS A 25 32.088 6.793 6.439 1.00 0.00 N ATOM 420 CD2 HIS A 25 32.285 8.735 7.454 1.00 0.00 C ATOM 421 CE1 HIS A 25 32.227 6.592 7.761 1.00 0.00 C ATOM 422 NE2 HIS A 25 32.351 7.743 8.427 1.00 0.00 N ATOM 0 H HIS A 25 31.364 9.409 2.565 1.00 0.00 H new ATOM 0 HA HIS A 25 30.745 7.113 4.198 1.00 0.00 H new ATOM 0 HB2 HIS A 25 32.880 8.520 4.250 1.00 0.00 H new ATOM 0 HB3 HIS A 25 31.935 9.841 4.909 1.00 0.00 H new ATOM 0 HD2 HIS A 25 32.352 9.796 7.642 1.00 0.00 H new ATOM 0 HE1 HIS A 25 32.237 5.618 8.228 1.00 0.00 H new ATOM 0 HE2 HIS A 25 32.469 7.868 9.432 1.00 0.00 H new ATOM 430 N LEU A 26 28.361 8.673 4.181 1.00 0.00 N ATOM 431 CA LEU A 26 27.106 9.132 4.767 1.00 0.00 C ATOM 432 C LEU A 26 26.805 8.347 6.042 1.00 0.00 C ATOM 433 O LEU A 26 26.587 8.931 7.104 1.00 0.00 O ATOM 434 CB LEU A 26 25.959 8.951 3.756 1.00 0.00 C ATOM 435 CG LEU A 26 25.995 10.071 2.704 1.00 0.00 C ATOM 436 CD1 LEU A 26 27.311 10.009 1.914 1.00 0.00 C ATOM 437 CD2 LEU A 26 24.811 9.897 1.747 1.00 0.00 C ATOM 0 H LEU A 26 28.285 8.335 3.222 1.00 0.00 H new ATOM 0 HA LEU A 26 27.198 10.189 5.017 1.00 0.00 H new ATOM 0 HB2 LEU A 26 26.045 7.981 3.267 1.00 0.00 H new ATOM 0 HB3 LEU A 26 25.001 8.962 4.276 1.00 0.00 H new ATOM 0 HG LEU A 26 25.929 11.038 3.202 1.00 0.00 H new ATOM 0 HD11 LEU A 26 27.327 10.806 1.171 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.152 10.132 2.597 1.00 0.00 H new ATOM 0 HD13 LEU A 26 27.389 9.044 1.413 1.00 0.00 H new ATOM 0 HD21 LEU A 26 24.830 10.688 0.997 1.00 0.00 H new ATOM 0 HD22 LEU A 26 24.882 8.928 1.253 1.00 0.00 H new ATOM 0 HD23 LEU A 26 23.878 9.951 2.308 1.00 0.00 H new TER 449 LEU A 26