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+ 178:sc= 0 (180deg=-0.00653) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 156:sc= -0.899 (180deg=-1.54) USER MOD Single : A 16 LYS NZ :NH3+ -163:sc= -0.0545 (180deg=-0.527) USER MOD Single : A 25 HIS : no HD1:sc= -0.0436 X(o=-0.044,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 53.848 -2.538 -1.064 1.00 0.00 N ATOM 2 CA GLY A 1 53.369 -1.514 -0.155 1.00 0.00 C ATOM 3 C GLY A 1 54.454 -0.514 0.194 1.00 0.00 C ATOM 4 O GLY A 1 54.642 -0.168 1.360 1.00 0.00 O ATOM 0 H1 GLY A 1 53.086 -3.221 -1.251 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.145 -2.097 -1.958 1.00 0.00 H new ATOM 0 H3 GLY A 1 54.657 -3.031 -0.636 1.00 0.00 H new ATOM 0 HA2 GLY A 1 52.526 -0.992 -0.608 1.00 0.00 H new ATOM 0 HA3 GLY A 1 53.000 -1.982 0.757 1.00 0.00 H new ATOM 10 N ARG A 2 55.171 -0.049 -0.823 1.00 0.00 N ATOM 11 CA ARG A 2 56.243 0.917 -0.612 1.00 0.00 C ATOM 12 C ARG A 2 56.689 1.515 -1.944 1.00 0.00 C ATOM 13 O ARG A 2 57.876 1.511 -2.270 1.00 0.00 O ATOM 14 CB ARG A 2 57.429 0.237 0.077 1.00 0.00 C ATOM 15 CG ARG A 2 57.749 -1.076 -0.640 1.00 0.00 C ATOM 16 CD ARG A 2 58.992 -1.711 -0.012 1.00 0.00 C ATOM 17 NE ARG A 2 59.169 -3.089 -0.551 1.00 0.00 N ATOM 18 CZ ARG A 2 59.489 -3.264 -1.803 1.00 0.00 C ATOM 19 NH1 ARG A 2 60.711 -3.040 -2.202 1.00 0.00 N ATOM 20 NH2 ARG A 2 58.587 -3.664 -2.656 1.00 0.00 N ATOM 0 H ARG A 2 55.031 -0.323 -1.796 1.00 0.00 H new ATOM 0 HA ARG A 2 55.871 1.720 0.025 1.00 0.00 H new ATOM 0 HB2 ARG A 2 58.299 0.894 0.061 1.00 0.00 H new ATOM 0 HB3 ARG A 2 57.194 0.045 1.124 1.00 0.00 H new ATOM 0 HG2 ARG A 2 56.902 -1.759 -0.566 1.00 0.00 H new ATOM 0 HG3 ARG A 2 57.918 -0.891 -1.701 1.00 0.00 H new ATOM 0 HD2 ARG A 2 59.873 -1.107 -0.231 1.00 0.00 H new ATOM 0 HD3 ARG A 2 58.889 -1.743 1.073 1.00 0.00 H new ATOM 0 HE ARG A 2 59.040 -3.896 0.060 1.00 0.00 H new ATOM 0 HH11 ARG A 2 61.416 -2.728 -1.535 1.00 0.00 H new ATOM 0 HH12 ARG A 2 60.961 -3.177 -3.181 1.00 0.00 H new ATOM 0 HH21 ARG A 2 57.632 -3.840 -2.344 1.00 0.00 H new ATOM 0 HH22 ARG A 2 58.837 -3.801 -3.635 1.00 0.00 H new ATOM 34 N ARG A 3 55.729 2.024 -2.708 1.00 0.00 N ATOM 35 CA ARG A 3 56.030 2.623 -4.004 1.00 0.00 C ATOM 36 C ARG A 3 56.855 3.895 -3.832 1.00 0.00 C ATOM 37 O ARG A 3 57.587 4.297 -4.736 1.00 0.00 O ATOM 38 CB ARG A 3 54.734 2.956 -4.743 1.00 0.00 C ATOM 39 CG ARG A 3 53.875 1.697 -4.869 1.00 0.00 C ATOM 40 CD ARG A 3 52.574 2.038 -5.597 1.00 0.00 C ATOM 41 NE ARG A 3 51.695 0.836 -5.636 1.00 0.00 N ATOM 42 CZ ARG A 3 51.269 0.301 -4.524 1.00 0.00 C ATOM 43 NH1 ARG A 3 50.602 1.023 -3.666 1.00 0.00 N ATOM 44 NH2 ARG A 3 51.514 -0.955 -4.269 1.00 0.00 N ATOM 0 H ARG A 3 54.741 2.034 -2.455 1.00 0.00 H new ATOM 0 HA ARG A 3 56.607 1.903 -4.585 1.00 0.00 H new ATOM 0 HB2 ARG A 3 54.186 3.730 -4.205 1.00 0.00 H new ATOM 0 HB3 ARG A 3 54.960 3.354 -5.732 1.00 0.00 H new ATOM 0 HG2 ARG A 3 54.419 0.926 -5.415 1.00 0.00 H new ATOM 0 HG3 ARG A 3 53.656 1.293 -3.881 1.00 0.00 H new ATOM 0 HD2 ARG A 3 52.065 2.857 -5.089 1.00 0.00 H new ATOM 0 HD3 ARG A 3 52.790 2.376 -6.610 1.00 0.00 H new ATOM 0 HE ARG A 3 51.426 0.431 -6.532 1.00 0.00 H new ATOM 0 HH11 ARG A 3 50.413 2.006 -3.864 1.00 0.00 H new ATOM 0 HH12 ARG A 3 50.269 0.605 -2.797 1.00 0.00 H new ATOM 0 HH21 ARG A 3 52.038 -1.518 -4.938 1.00 0.00 H new ATOM 0 HH22 ARG A 3 51.181 -1.373 -3.400 1.00 0.00 H new ATOM 58 N LYS A 4 56.729 4.526 -2.669 1.00 0.00 N ATOM 59 CA LYS A 4 57.464 5.757 -2.394 1.00 0.00 C ATOM 60 C LYS A 4 57.463 6.055 -0.897 1.00 0.00 C ATOM 61 O LYS A 4 56.948 7.083 -0.460 1.00 0.00 O ATOM 62 CB LYS A 4 56.821 6.922 -3.156 1.00 0.00 C ATOM 63 CG LYS A 4 57.745 8.141 -3.131 1.00 0.00 C ATOM 64 CD LYS A 4 57.145 9.248 -3.999 1.00 0.00 C ATOM 65 CE LYS A 4 57.979 10.521 -3.853 1.00 0.00 C ATOM 66 NZ LYS A 4 57.338 11.626 -4.620 1.00 0.00 N ATOM 0 H LYS A 4 56.130 4.209 -1.907 1.00 0.00 H new ATOM 0 HA LYS A 4 58.495 5.632 -2.724 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.623 6.627 -4.187 1.00 0.00 H new ATOM 0 HB3 LYS A 4 55.861 7.175 -2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 4 57.872 8.494 -2.108 1.00 0.00 H new ATOM 0 HG3 LYS A 4 58.734 7.870 -3.500 1.00 0.00 H new ATOM 0 HD2 LYS A 4 57.122 8.934 -5.042 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.114 9.440 -3.701 1.00 0.00 H new ATOM 0 HE2 LYS A 4 58.063 10.795 -2.801 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.991 10.349 -4.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.905 12.492 -4.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.280 11.363 -5.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.381 11.795 -4.251 1.00 0.00 H new ATOM 80 N ARG A 5 58.046 5.145 -0.113 1.00 0.00 N ATOM 81 CA ARG A 5 58.114 5.314 1.341 1.00 0.00 C ATOM 82 C ARG A 5 56.806 5.883 1.891 1.00 0.00 C ATOM 83 O ARG A 5 55.881 5.139 2.219 1.00 0.00 O ATOM 84 CB ARG A 5 59.269 6.252 1.702 1.00 0.00 C ATOM 85 CG ARG A 5 60.600 5.570 1.382 1.00 0.00 C ATOM 86 CD ARG A 5 61.751 6.530 1.693 1.00 0.00 C ATOM 87 NE ARG A 5 61.697 6.923 3.129 1.00 0.00 N ATOM 88 CZ ARG A 5 62.651 7.648 3.645 1.00 0.00 C ATOM 89 NH1 ARG A 5 63.478 8.288 2.865 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.779 7.732 4.941 1.00 0.00 N ATOM 0 H ARG A 5 58.476 4.287 -0.458 1.00 0.00 H new ATOM 0 HA ARG A 5 58.280 4.334 1.788 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.182 7.184 1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.225 6.509 2.760 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.704 4.658 1.969 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.629 5.278 0.332 1.00 0.00 H new ATOM 0 HD2 ARG A 5 62.706 6.053 1.471 1.00 0.00 H new ATOM 0 HD3 ARG A 5 61.682 7.415 1.060 1.00 0.00 H new ATOM 0 HE ARG A 5 60.913 6.625 3.710 1.00 0.00 H new ATOM 0 HH11 ARG A 5 63.379 8.221 1.852 1.00 0.00 H new ATOM 0 HH12 ARG A 5 64.224 8.855 3.268 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.133 7.231 5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.525 8.299 5.344 1.00 0.00 H new ATOM 104 N LYS A 6 56.740 7.212 1.977 1.00 0.00 N ATOM 105 CA LYS A 6 55.550 7.908 2.476 1.00 0.00 C ATOM 106 C LYS A 6 54.942 8.760 1.366 1.00 0.00 C ATOM 107 O LYS A 6 55.542 8.933 0.305 1.00 0.00 O ATOM 108 CB LYS A 6 55.933 8.805 3.654 1.00 0.00 C ATOM 109 CG LYS A 6 56.307 7.934 4.861 1.00 0.00 C ATOM 110 CD LYS A 6 56.941 8.797 5.978 1.00 0.00 C ATOM 111 CE LYS A 6 58.446 8.988 5.731 1.00 0.00 C ATOM 112 NZ LYS A 6 59.052 9.688 6.898 1.00 0.00 N ATOM 0 H LYS A 6 57.502 7.833 1.706 1.00 0.00 H new ATOM 0 HA LYS A 6 54.819 7.169 2.804 1.00 0.00 H new ATOM 0 HB2 LYS A 6 56.772 9.445 3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 6 55.102 9.462 3.910 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.419 7.431 5.243 1.00 0.00 H new ATOM 0 HG3 LYS A 6 57.006 7.157 4.553 1.00 0.00 H new ATOM 0 HD2 LYS A 6 56.448 9.768 6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 6 56.784 8.320 6.946 1.00 0.00 H new ATOM 0 HE2 LYS A 6 58.927 8.021 5.582 1.00 0.00 H new ATOM 0 HE3 LYS A 6 58.606 9.567 4.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 60.071 9.819 6.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 58.599 10.616 7.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 58.910 9.118 7.756 1.00 0.00 H new ATOM 126 N TRP A 7 53.752 9.293 1.618 1.00 0.00 N ATOM 127 CA TRP A 7 53.075 10.130 0.633 1.00 0.00 C ATOM 128 C TRP A 7 52.788 9.345 -0.646 1.00 0.00 C ATOM 129 O TRP A 7 52.388 9.921 -1.658 1.00 0.00 O ATOM 130 CB TRP A 7 53.938 11.356 0.311 1.00 0.00 C ATOM 131 CG TRP A 7 54.525 11.895 1.574 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.824 12.177 2.699 1.00 0.00 C ATOM 133 CD2 TRP A 7 55.915 12.221 1.865 1.00 0.00 C ATOM 134 NE1 TRP A 7 54.694 12.656 3.664 1.00 0.00 N ATOM 135 CE2 TRP A 7 55.994 12.703 3.203 1.00 0.00 C ATOM 136 CE3 TRP A 7 57.111 12.147 1.106 1.00 0.00 C ATOM 137 CZ2 TRP A 7 57.218 13.101 3.770 1.00 0.00 C ATOM 138 CZ3 TRP A 7 58.345 12.545 1.673 1.00 0.00 C ATOM 139 CH2 TRP A 7 58.397 13.021 3.002 1.00 0.00 C ATOM 0 H TRP A 7 53.238 9.162 2.490 1.00 0.00 H new ATOM 0 HA TRP A 7 52.124 10.456 1.055 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.732 11.083 -0.384 1.00 0.00 H new ATOM 0 HB3 TRP A 7 53.335 12.121 -0.178 1.00 0.00 H new ATOM 0 HD1 TRP A 7 52.759 12.049 2.823 1.00 0.00 H new ATOM 0 HE1 TRP A 7 54.409 12.940 4.601 1.00 0.00 H new ATOM 0 HE3 TRP A 7 57.080 11.785 0.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 57.254 13.465 4.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 59.250 12.485 1.087 1.00 0.00 H new ATOM 0 HH2 TRP A 7 59.341 13.324 3.430 1.00 0.00 H new ATOM 150 N LEU A 8 52.996 8.031 -0.596 1.00 0.00 N ATOM 151 CA LEU A 8 52.756 7.180 -1.761 1.00 0.00 C ATOM 152 C LEU A 8 51.258 7.008 -2.028 1.00 0.00 C ATOM 153 O LEU A 8 50.843 6.039 -2.665 1.00 0.00 O ATOM 154 CB LEU A 8 53.430 5.806 -1.567 1.00 0.00 C ATOM 155 CG LEU A 8 52.699 4.944 -0.516 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.398 3.584 -0.425 1.00 0.00 C ATOM 157 CD2 LEU A 8 52.743 5.629 0.860 1.00 0.00 C ATOM 0 H LEU A 8 53.328 7.535 0.231 1.00 0.00 H new ATOM 0 HA LEU A 8 53.195 7.670 -2.631 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.451 5.276 -2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.466 5.951 -1.260 1.00 0.00 H new ATOM 0 HG LEU A 8 51.658 4.818 -0.813 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.892 2.964 0.315 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.363 3.091 -1.397 1.00 0.00 H new ATOM 0 HD13 LEU A 8 54.437 3.728 -0.128 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.224 5.010 1.591 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.780 5.761 1.168 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.256 6.602 0.798 1.00 0.00 H new ATOM 169 N ARG A 9 50.451 7.946 -1.541 1.00 0.00 N ATOM 170 CA ARG A 9 49.006 7.875 -1.740 1.00 0.00 C ATOM 171 C ARG A 9 48.482 6.513 -1.286 1.00 0.00 C ATOM 172 O ARG A 9 47.720 5.855 -1.995 1.00 0.00 O ATOM 173 CB ARG A 9 48.664 8.112 -3.225 1.00 0.00 C ATOM 174 CG ARG A 9 48.699 9.615 -3.545 1.00 0.00 C ATOM 175 CD ARG A 9 50.035 10.215 -3.102 1.00 0.00 C ATOM 176 NE ARG A 9 50.195 11.569 -3.702 1.00 0.00 N ATOM 177 CZ ARG A 9 50.403 11.695 -4.984 1.00 0.00 C ATOM 178 NH1 ARG A 9 50.309 12.868 -5.548 1.00 0.00 N ATOM 179 NH2 ARG A 9 50.708 10.649 -5.702 1.00 0.00 N ATOM 0 H ARG A 9 50.768 8.757 -1.010 1.00 0.00 H new ATOM 0 HA ARG A 9 48.527 8.651 -1.143 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.375 7.581 -3.858 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.676 7.708 -3.447 1.00 0.00 H new ATOM 0 HG2 ARG A 9 48.558 9.771 -4.615 1.00 0.00 H new ATOM 0 HG3 ARG A 9 47.878 10.122 -3.038 1.00 0.00 H new ATOM 0 HD2 ARG A 9 50.074 10.281 -2.015 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.856 9.569 -3.412 1.00 0.00 H new ATOM 0 HE ARG A 9 50.142 12.398 -3.110 1.00 0.00 H new ATOM 0 HH11 ARG A 9 50.073 13.686 -4.987 1.00 0.00 H new ATOM 0 HH12 ARG A 9 50.472 12.967 -6.550 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.784 9.732 -5.261 1.00 0.00 H new ATOM 0 HH22 ARG A 9 50.870 10.748 -6.704 1.00 0.00 H new ATOM 193 N ARG A 10 48.894 6.103 -0.093 1.00 0.00 N ATOM 194 CA ARG A 10 48.461 4.825 0.460 1.00 0.00 C ATOM 195 C ARG A 10 46.941 4.780 0.551 1.00 0.00 C ATOM 196 O ARG A 10 46.298 3.889 -0.004 1.00 0.00 O ATOM 197 CB ARG A 10 49.080 4.628 1.850 1.00 0.00 C ATOM 198 CG ARG A 10 48.676 5.790 2.789 1.00 0.00 C ATOM 199 CD ARG A 10 49.711 5.942 3.911 1.00 0.00 C ATOM 200 NE ARG A 10 50.059 4.599 4.454 1.00 0.00 N ATOM 201 CZ ARG A 10 51.108 4.456 5.218 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.017 3.788 6.335 1.00 0.00 N ATOM 203 NH2 ARG A 10 52.249 4.982 4.863 1.00 0.00 N ATOM 0 H ARG A 10 49.524 6.634 0.508 1.00 0.00 H new ATOM 0 HA ARG A 10 48.794 4.021 -0.196 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.749 3.679 2.272 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.166 4.579 1.768 1.00 0.00 H new ATOM 0 HG2 ARG A 10 48.603 6.718 2.222 1.00 0.00 H new ATOM 0 HG3 ARG A 10 47.691 5.599 3.215 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.606 6.435 3.530 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.312 6.574 4.704 1.00 0.00 H new ATOM 0 HE ARG A 10 49.478 3.791 4.229 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.126 3.377 6.612 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.837 3.677 6.931 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.320 5.504 3.990 1.00 0.00 H new ATOM 0 HH22 ARG A 10 53.069 4.871 5.459 1.00 0.00 H new ATOM 217 N ILE A 11 46.375 5.767 1.240 1.00 0.00 N ATOM 218 CA ILE A 11 44.928 5.884 1.402 1.00 0.00 C ATOM 219 C ILE A 11 44.496 7.211 0.806 1.00 0.00 C ATOM 220 O ILE A 11 43.321 7.430 0.520 1.00 0.00 O ATOM 221 CB ILE A 11 44.529 5.832 2.896 1.00 0.00 C ATOM 222 CG1 ILE A 11 43.000 5.749 3.017 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.039 7.083 3.625 1.00 0.00 C ATOM 224 CD1 ILE A 11 42.597 5.619 4.490 1.00 0.00 C ATOM 0 H ILE A 11 46.905 6.507 1.701 1.00 0.00 H new ATOM 0 HA ILE A 11 44.438 5.052 0.897 1.00 0.00 H new ATOM 0 HB ILE A 11 44.979 4.951 3.353 1.00 0.00 H new ATOM 0 HG12 ILE A 11 42.544 6.639 2.584 1.00 0.00 H new ATOM 0 HG13 ILE A 11 42.628 4.894 2.453 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.752 7.034 4.675 1.00 0.00 H new ATOM 0 HG22 ILE A 11 46.125 7.132 3.548 1.00 0.00 H new ATOM 0 HG23 ILE A 11 44.603 7.972 3.170 1.00 0.00 H new ATOM 0 HD11 ILE A 11 41.511 5.561 4.566 1.00 0.00 H new ATOM 0 HD12 ILE A 11 43.039 4.716 4.910 1.00 0.00 H new ATOM 0 HD13 ILE A 11 42.954 6.488 5.043 1.00 0.00 H new ATOM 236 N GLY A 12 45.474 8.088 0.601 1.00 0.00 N ATOM 237 CA GLY A 12 45.196 9.380 0.017 1.00 0.00 C ATOM 238 C GLY A 12 44.494 9.230 -1.313 1.00 0.00 C ATOM 239 O GLY A 12 43.632 10.032 -1.668 1.00 0.00 O ATOM 0 H GLY A 12 46.454 7.923 0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 12 44.576 9.965 0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.127 9.930 -0.119 1.00 0.00 H new ATOM 243 N LYS A 13 44.849 8.177 -2.044 1.00 0.00 N ATOM 244 CA LYS A 13 44.224 7.917 -3.335 1.00 0.00 C ATOM 245 C LYS A 13 42.707 7.981 -3.197 1.00 0.00 C ATOM 246 O LYS A 13 41.982 8.130 -4.180 1.00 0.00 O ATOM 247 CB LYS A 13 44.627 6.530 -3.834 1.00 0.00 C ATOM 248 CG LYS A 13 43.960 6.254 -5.183 1.00 0.00 C ATOM 249 CD LYS A 13 44.580 5.004 -5.820 1.00 0.00 C ATOM 250 CE LYS A 13 44.432 3.802 -4.879 1.00 0.00 C ATOM 251 NZ LYS A 13 43.072 3.807 -4.266 1.00 0.00 N ATOM 0 H LYS A 13 45.558 7.498 -1.768 1.00 0.00 H new ATOM 0 HA LYS A 13 44.556 8.671 -4.048 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.711 6.470 -3.934 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.331 5.772 -3.109 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.888 6.111 -5.047 1.00 0.00 H new ATOM 0 HG3 LYS A 13 44.086 7.111 -5.844 1.00 0.00 H new ATOM 0 HD2 LYS A 13 44.093 4.792 -6.772 1.00 0.00 H new ATOM 0 HD3 LYS A 13 45.634 5.180 -6.034 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.589 2.875 -5.430 1.00 0.00 H new ATOM 0 HE3 LYS A 13 45.193 3.842 -4.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.819 2.841 -3.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 43.068 4.432 -3.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 42.379 4.151 -4.961 1.00 0.00 H new ATOM 265 N GLY A 14 42.242 7.862 -1.954 1.00 0.00 N ATOM 266 CA GLY A 14 40.820 7.896 -1.650 1.00 0.00 C ATOM 267 C GLY A 14 40.367 9.258 -1.162 1.00 0.00 C ATOM 268 O GLY A 14 39.353 9.780 -1.628 1.00 0.00 O ATOM 0 H GLY A 14 42.840 7.740 -1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.254 7.625 -2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.595 7.147 -0.890 1.00 0.00 H new ATOM 272 N VAL A 15 41.109 9.841 -0.209 1.00 0.00 N ATOM 273 CA VAL A 15 40.742 11.159 0.337 1.00 0.00 C ATOM 274 C VAL A 15 41.564 12.277 -0.306 1.00 0.00 C ATOM 275 O VAL A 15 41.031 13.342 -0.613 1.00 0.00 O ATOM 276 CB VAL A 15 40.938 11.208 1.867 1.00 0.00 C ATOM 277 CG1 VAL A 15 39.905 10.304 2.542 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.343 10.726 2.235 1.00 0.00 C ATOM 0 H VAL A 15 41.952 9.431 0.194 1.00 0.00 H new ATOM 0 HA VAL A 15 39.688 11.311 0.106 1.00 0.00 H new ATOM 0 HB VAL A 15 40.811 12.236 2.206 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.043 10.338 3.623 1.00 0.00 H new ATOM 0 HG12 VAL A 15 38.902 10.649 2.293 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.034 9.280 2.192 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.469 10.765 3.317 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.478 9.701 1.891 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.084 11.369 1.760 1.00 0.00 H new ATOM 288 N LYS A 16 42.857 12.038 -0.509 1.00 0.00 N ATOM 289 CA LYS A 16 43.712 13.054 -1.119 1.00 0.00 C ATOM 290 C LYS A 16 43.210 13.383 -2.520 1.00 0.00 C ATOM 291 O LYS A 16 43.266 14.533 -2.953 1.00 0.00 O ATOM 292 CB LYS A 16 45.170 12.562 -1.176 1.00 0.00 C ATOM 293 CG LYS A 16 46.144 13.717 -1.564 1.00 0.00 C ATOM 294 CD LYS A 16 46.415 13.728 -3.079 1.00 0.00 C ATOM 295 CE LYS A 16 47.465 14.793 -3.397 1.00 0.00 C ATOM 296 NZ LYS A 16 46.960 16.131 -2.975 1.00 0.00 N ATOM 0 H LYS A 16 43.329 11.167 -0.266 1.00 0.00 H new ATOM 0 HA LYS A 16 43.675 13.957 -0.510 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.456 12.153 -0.207 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.255 11.753 -1.901 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.718 14.673 -1.261 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.084 13.601 -1.024 1.00 0.00 H new ATOM 0 HD2 LYS A 16 46.764 12.748 -3.405 1.00 0.00 H new ATOM 0 HD3 LYS A 16 45.494 13.935 -3.623 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.398 14.565 -2.881 1.00 0.00 H new ATOM 0 HE3 LYS A 16 47.684 14.795 -4.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 47.521 16.875 -3.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 45.962 16.228 -3.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 47.044 16.224 -1.943 1.00 0.00 H new ATOM 310 N ILE A 17 42.714 12.368 -3.223 1.00 0.00 N ATOM 311 CA ILE A 17 42.198 12.567 -4.573 1.00 0.00 C ATOM 312 C ILE A 17 41.012 13.538 -4.546 1.00 0.00 C ATOM 313 O ILE A 17 40.447 13.878 -5.584 1.00 0.00 O ATOM 314 CB ILE A 17 41.764 11.209 -5.189 1.00 0.00 C ATOM 315 CG1 ILE A 17 41.614 11.341 -6.715 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.434 10.745 -4.575 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.344 9.966 -7.339 1.00 0.00 C ATOM 0 H ILE A 17 42.659 11.408 -2.883 1.00 0.00 H new ATOM 0 HA ILE A 17 42.988 12.994 -5.190 1.00 0.00 H new ATOM 0 HB ILE A 17 42.533 10.468 -4.969 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.797 12.023 -6.950 1.00 0.00 H new ATOM 0 HG13 ILE A 17 42.520 11.771 -7.141 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.142 9.792 -5.016 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.553 10.625 -3.498 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.662 11.488 -4.774 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.239 10.071 -8.419 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.175 9.297 -7.118 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.425 9.552 -6.924 1.00 0.00 H new ATOM 329 N ILE A 18 40.644 13.977 -3.344 1.00 0.00 N ATOM 330 CA ILE A 18 39.527 14.902 -3.174 1.00 0.00 C ATOM 331 C ILE A 18 38.225 14.245 -3.620 1.00 0.00 C ATOM 332 O ILE A 18 37.784 14.421 -4.756 1.00 0.00 O ATOM 333 CB ILE A 18 39.735 16.205 -3.982 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.169 16.714 -3.766 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.733 17.269 -3.512 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.354 18.082 -4.437 1.00 0.00 C ATOM 0 H ILE A 18 41.103 13.707 -2.474 1.00 0.00 H new ATOM 0 HA ILE A 18 39.475 15.155 -2.115 1.00 0.00 H new ATOM 0 HB ILE A 18 39.575 16.006 -5.042 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.377 16.793 -2.699 1.00 0.00 H new ATOM 0 HG13 ILE A 18 41.882 16.000 -4.178 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.881 18.186 -4.083 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.717 16.906 -3.667 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.888 17.472 -2.452 1.00 0.00 H new ATOM 0 HD11 ILE A 18 42.374 18.431 -4.276 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.166 17.991 -5.507 1.00 0.00 H new ATOM 0 HD13 ILE A 18 40.654 18.797 -4.005 1.00 0.00 H new ATOM 348 N GLY A 19 37.615 13.485 -2.714 1.00 0.00 N ATOM 349 CA GLY A 19 36.366 12.803 -3.014 1.00 0.00 C ATOM 350 C GLY A 19 35.625 12.406 -1.753 1.00 0.00 C ATOM 351 O GLY A 19 34.836 11.462 -1.756 1.00 0.00 O ATOM 0 H GLY A 19 37.967 13.328 -1.769 1.00 0.00 H new ATOM 0 HA2 GLY A 19 35.733 13.453 -3.618 1.00 0.00 H new ATOM 0 HA3 GLY A 19 36.571 11.914 -3.610 1.00 0.00 H new ATOM 355 N GLY A 20 35.882 13.133 -0.671 1.00 0.00 N ATOM 356 CA GLY A 20 35.233 12.849 0.596 1.00 0.00 C ATOM 357 C GLY A 20 35.579 13.880 1.651 1.00 0.00 C ATOM 358 O GLY A 20 34.702 14.378 2.356 1.00 0.00 O ATOM 0 H GLY A 20 36.532 13.919 -0.649 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.153 12.824 0.453 1.00 0.00 H new ATOM 0 HA3 GLY A 20 35.531 11.860 0.943 1.00 0.00 H new ATOM 362 N ALA A 21 36.864 14.202 1.759 1.00 0.00 N ATOM 363 CA ALA A 21 37.316 15.183 2.739 1.00 0.00 C ATOM 364 C ALA A 21 36.508 16.471 2.613 1.00 0.00 C ATOM 365 O ALA A 21 35.787 16.856 3.534 1.00 0.00 O ATOM 366 CB ALA A 21 38.794 15.475 2.534 1.00 0.00 C ATOM 0 H ALA A 21 37.606 13.801 1.185 1.00 0.00 H new ATOM 0 HA ALA A 21 37.167 14.774 3.738 1.00 0.00 H new ATOM 0 HB1 ALA A 21 39.125 16.208 3.269 1.00 0.00 H new ATOM 0 HB2 ALA A 21 39.367 14.556 2.655 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.951 15.871 1.531 1.00 0.00 H new ATOM 372 N ALA A 22 36.632 17.132 1.467 1.00 0.00 N ATOM 373 CA ALA A 22 35.908 18.374 1.231 1.00 0.00 C ATOM 374 C ALA A 22 34.405 18.111 1.181 1.00 0.00 C ATOM 375 O ALA A 22 33.611 18.890 1.707 1.00 0.00 O ATOM 376 CB ALA A 22 36.368 19.001 -0.076 1.00 0.00 C ATOM 0 H ALA A 22 37.223 16.830 0.692 1.00 0.00 H new ATOM 0 HA ALA A 22 36.116 19.062 2.051 1.00 0.00 H new ATOM 0 HB1 ALA A 22 35.822 19.929 -0.246 1.00 0.00 H new ATOM 0 HB2 ALA A 22 37.436 19.212 -0.022 1.00 0.00 H new ATOM 0 HB3 ALA A 22 36.176 18.311 -0.898 1.00 0.00 H new ATOM 382 N LEU A 23 34.025 17.005 0.546 1.00 0.00 N ATOM 383 CA LEU A 23 32.615 16.640 0.431 1.00 0.00 C ATOM 384 C LEU A 23 32.123 15.990 1.722 1.00 0.00 C ATOM 385 O LEU A 23 31.410 14.987 1.690 1.00 0.00 O ATOM 386 CB LEU A 23 32.419 15.671 -0.742 1.00 0.00 C ATOM 387 CG LEU A 23 33.224 16.149 -1.956 1.00 0.00 C ATOM 388 CD1 LEU A 23 32.964 15.206 -3.135 1.00 0.00 C ATOM 389 CD2 LEU A 23 32.800 17.576 -2.337 1.00 0.00 C ATOM 0 H LEU A 23 34.670 16.349 0.105 1.00 0.00 H new ATOM 0 HA LEU A 23 32.037 17.546 0.252 1.00 0.00 H new ATOM 0 HB2 LEU A 23 32.739 14.669 -0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.362 15.607 -0.999 1.00 0.00 H new ATOM 0 HG LEU A 23 34.286 16.148 -1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 23 33.534 15.541 -4.002 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.272 14.195 -2.867 1.00 0.00 H new ATOM 0 HD13 LEU A 23 31.901 15.210 -3.376 1.00 0.00 H new ATOM 0 HD21 LEU A 23 33.376 17.909 -3.200 1.00 0.00 H new ATOM 0 HD22 LEU A 23 31.738 17.586 -2.584 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.984 18.247 -1.498 1.00 0.00 H new ATOM 401 N ASP A 24 32.508 16.568 2.856 1.00 0.00 N ATOM 402 CA ASP A 24 32.100 16.035 4.153 1.00 0.00 C ATOM 403 C ASP A 24 32.325 17.067 5.253 1.00 0.00 C ATOM 404 O ASP A 24 31.574 17.122 6.226 1.00 0.00 O ATOM 405 CB ASP A 24 32.894 14.767 4.471 1.00 0.00 C ATOM 406 CG ASP A 24 32.424 14.192 5.809 1.00 0.00 C ATOM 407 OD1 ASP A 24 32.646 14.837 6.819 1.00 0.00 O ATOM 408 OD2 ASP A 24 31.851 13.115 5.799 1.00 0.00 O ATOM 0 H ASP A 24 33.097 17.399 2.904 1.00 0.00 H new ATOM 0 HA ASP A 24 31.037 15.796 4.107 1.00 0.00 H new ATOM 0 HB2 ASP A 24 32.757 14.031 3.679 1.00 0.00 H new ATOM 0 HB3 ASP A 24 33.959 14.994 4.515 1.00 0.00 H new ATOM 413 N HIS A 25 33.363 17.882 5.091 1.00 0.00 N ATOM 414 CA HIS A 25 33.676 18.907 6.080 1.00 0.00 C ATOM 415 C HIS A 25 33.831 18.287 7.464 1.00 0.00 C ATOM 416 O HIS A 25 32.847 17.908 8.100 1.00 0.00 O ATOM 417 CB HIS A 25 32.567 19.961 6.110 1.00 0.00 C ATOM 418 CG HIS A 25 32.944 21.058 7.068 1.00 0.00 C ATOM 419 ND1 HIS A 25 34.244 21.523 7.184 1.00 0.00 N ATOM 420 CD2 HIS A 25 32.201 21.792 7.959 1.00 0.00 C ATOM 421 CE1 HIS A 25 34.246 22.494 8.116 1.00 0.00 C ATOM 422 NE2 HIS A 25 33.026 22.698 8.620 1.00 0.00 N ATOM 0 H HIS A 25 33.996 17.853 4.292 1.00 0.00 H new ATOM 0 HA HIS A 25 34.617 19.380 5.800 1.00 0.00 H new ATOM 0 HB2 HIS A 25 32.414 20.372 5.112 1.00 0.00 H new ATOM 0 HB3 HIS A 25 31.625 19.505 6.415 1.00 0.00 H new ATOM 0 HD2 HIS A 25 31.139 21.683 8.122 1.00 0.00 H new ATOM 0 HE1 HIS A 25 35.126 23.041 8.419 1.00 0.00 H new ATOM 0 HE2 HIS A 25 32.757 23.373 9.336 1.00 0.00 H new ATOM 430 N LEU A 26 35.074 18.187 7.927 1.00 0.00 N ATOM 431 CA LEU A 26 35.349 17.610 9.240 1.00 0.00 C ATOM 432 C LEU A 26 36.758 17.986 9.702 1.00 0.00 C ATOM 433 O LEU A 26 37.446 18.772 9.051 1.00 0.00 O ATOM 434 CB LEU A 26 35.192 16.076 9.183 1.00 0.00 C ATOM 435 CG LEU A 26 35.677 15.544 7.827 1.00 0.00 C ATOM 436 CD1 LEU A 26 37.122 15.993 7.567 1.00 0.00 C ATOM 437 CD2 LEU A 26 35.610 14.013 7.840 1.00 0.00 C ATOM 0 H LEU A 26 35.902 18.496 7.417 1.00 0.00 H new ATOM 0 HA LEU A 26 34.634 18.010 9.959 1.00 0.00 H new ATOM 0 HB2 LEU A 26 35.763 15.614 9.988 1.00 0.00 H new ATOM 0 HB3 LEU A 26 34.148 15.804 9.336 1.00 0.00 H new ATOM 0 HG LEU A 26 35.040 15.938 7.035 1.00 0.00 H new ATOM 0 HD11 LEU A 26 37.454 15.609 6.602 1.00 0.00 H new ATOM 0 HD12 LEU A 26 37.169 17.082 7.560 1.00 0.00 H new ATOM 0 HD13 LEU A 26 37.770 15.607 8.354 1.00 0.00 H new ATOM 0 HD21 LEU A 26 35.953 13.626 6.881 1.00 0.00 H new ATOM 0 HD22 LEU A 26 36.248 13.628 8.636 1.00 0.00 H new ATOM 0 HD23 LEU A 26 34.582 13.695 8.013 1.00 0.00 H new TER 449 LEU A 26