USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 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+ 151:sc= -0.141 (180deg=-0.724) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -115:sc= 0.166 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.41 K(o=-0.41,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 58.554 0.101 -2.876 1.00 0.00 N ATOM 2 CA GLY A 1 59.828 0.792 -2.808 1.00 0.00 C ATOM 3 C GLY A 1 59.668 2.234 -2.369 1.00 0.00 C ATOM 4 O GLY A 1 58.887 2.988 -2.951 1.00 0.00 O ATOM 0 H1 GLY A 1 58.708 -0.882 -3.180 1.00 0.00 H new ATOM 0 H2 GLY A 1 58.105 0.107 -1.938 1.00 0.00 H new ATOM 0 H3 GLY A 1 57.934 0.582 -3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 1 60.486 0.272 -2.112 1.00 0.00 H new ATOM 0 HA3 GLY A 1 60.310 0.762 -3.785 1.00 0.00 H new ATOM 10 N ARG A 2 60.412 2.620 -1.337 1.00 0.00 N ATOM 11 CA ARG A 2 60.344 3.985 -0.826 1.00 0.00 C ATOM 12 C ARG A 2 60.636 4.986 -1.939 1.00 0.00 C ATOM 13 O ARG A 2 61.369 4.685 -2.882 1.00 0.00 O ATOM 14 CB ARG A 2 61.353 4.169 0.309 1.00 0.00 C ATOM 15 CG ARG A 2 62.736 3.704 -0.155 1.00 0.00 C ATOM 16 CD ARG A 2 63.756 3.948 0.958 1.00 0.00 C ATOM 17 NE ARG A 2 63.766 5.395 1.312 1.00 0.00 N ATOM 18 CZ ARG A 2 64.398 5.803 2.380 1.00 0.00 C ATOM 19 NH1 ARG A 2 64.631 7.074 2.554 1.00 0.00 N ATOM 20 NH2 ARG A 2 64.798 4.939 3.272 1.00 0.00 N ATOM 0 H ARG A 2 61.064 2.012 -0.841 1.00 0.00 H new ATOM 0 HA ARG A 2 59.338 4.163 -0.447 1.00 0.00 H new ATOM 0 HB2 ARG A 2 61.392 5.216 0.609 1.00 0.00 H new ATOM 0 HB3 ARG A 2 61.040 3.598 1.183 1.00 0.00 H new ATOM 0 HG2 ARG A 2 62.708 2.645 -0.412 1.00 0.00 H new ATOM 0 HG3 ARG A 2 63.029 4.243 -1.056 1.00 0.00 H new ATOM 0 HD2 ARG A 2 63.505 3.350 1.834 1.00 0.00 H new ATOM 0 HD3 ARG A 2 64.748 3.635 0.632 1.00 0.00 H new ATOM 0 HE ARG A 2 63.279 6.068 0.720 1.00 0.00 H new ATOM 0 HH11 ARG A 2 64.320 7.750 1.856 1.00 0.00 H new ATOM 0 HH12 ARG A 2 65.124 7.393 3.388 1.00 0.00 H new ATOM 0 HH21 ARG A 2 64.617 3.944 3.136 1.00 0.00 H new ATOM 0 HH22 ARG A 2 65.291 5.258 4.106 1.00 0.00 H new ATOM 34 N ARG A 3 60.057 6.177 -1.826 1.00 0.00 N ATOM 35 CA ARG A 3 60.264 7.215 -2.831 1.00 0.00 C ATOM 36 C ARG A 3 59.810 8.574 -2.304 1.00 0.00 C ATOM 37 O ARG A 3 60.280 9.614 -2.764 1.00 0.00 O ATOM 38 CB ARG A 3 59.484 6.873 -4.102 1.00 0.00 C ATOM 39 CG ARG A 3 59.799 7.903 -5.188 1.00 0.00 C ATOM 40 CD ARG A 3 59.190 7.446 -6.516 1.00 0.00 C ATOM 41 NE ARG A 3 59.428 8.487 -7.555 1.00 0.00 N ATOM 42 CZ ARG A 3 60.645 8.749 -7.951 1.00 0.00 C ATOM 43 NH1 ARG A 3 61.326 7.848 -8.604 1.00 0.00 N ATOM 44 NH2 ARG A 3 61.179 9.912 -7.694 1.00 0.00 N ATOM 0 H ARG A 3 59.445 6.447 -1.055 1.00 0.00 H new ATOM 0 HA ARG A 3 61.329 7.265 -3.059 1.00 0.00 H new ATOM 0 HB2 ARG A 3 59.750 5.873 -4.446 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.414 6.865 -3.893 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.398 8.877 -4.908 1.00 0.00 H new ATOM 0 HG3 ARG A 3 60.878 8.020 -5.291 1.00 0.00 H new ATOM 0 HD2 ARG A 3 59.634 6.500 -6.825 1.00 0.00 H new ATOM 0 HD3 ARG A 3 58.120 7.273 -6.398 1.00 0.00 H new ATOM 0 HE ARG A 3 58.640 8.995 -7.957 1.00 0.00 H new ATOM 0 HH11 ARG A 3 60.908 6.940 -8.805 1.00 0.00 H new ATOM 0 HH12 ARG A 3 62.276 8.052 -8.913 1.00 0.00 H new ATOM 0 HH21 ARG A 3 60.646 10.616 -7.184 1.00 0.00 H new ATOM 0 HH22 ARG A 3 62.129 10.116 -8.003 1.00 0.00 H new ATOM 58 N LYS A 4 58.893 8.556 -1.337 1.00 0.00 N ATOM 59 CA LYS A 4 58.375 9.795 -0.747 1.00 0.00 C ATOM 60 C LYS A 4 58.029 9.582 0.724 1.00 0.00 C ATOM 61 O LYS A 4 57.252 10.340 1.304 1.00 0.00 O ATOM 62 CB LYS A 4 57.122 10.249 -1.502 1.00 0.00 C ATOM 63 CG LYS A 4 57.448 10.410 -2.991 1.00 0.00 C ATOM 64 CD LYS A 4 56.294 11.128 -3.694 1.00 0.00 C ATOM 65 CE LYS A 4 56.527 11.112 -5.205 1.00 0.00 C ATOM 66 NZ LYS A 4 56.468 9.708 -5.702 1.00 0.00 N ATOM 0 H LYS A 4 58.494 7.703 -0.946 1.00 0.00 H new ATOM 0 HA LYS A 4 59.146 10.562 -0.824 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.322 9.520 -1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 4 56.762 11.193 -1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.371 10.978 -3.112 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.613 9.433 -3.445 1.00 0.00 H new ATOM 0 HD2 LYS A 4 55.349 10.639 -3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.220 12.155 -3.338 1.00 0.00 H new ATOM 0 HE2 LYS A 4 55.773 11.719 -5.706 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.497 11.551 -5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 56.137 9.702 -6.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.415 9.282 -5.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 55.810 9.159 -5.113 1.00 0.00 H new ATOM 80 N ARG A 5 58.614 8.548 1.321 1.00 0.00 N ATOM 81 CA ARG A 5 58.363 8.249 2.727 1.00 0.00 C ATOM 82 C ARG A 5 56.864 8.125 2.988 1.00 0.00 C ATOM 83 O ARG A 5 56.254 9.012 3.585 1.00 0.00 O ATOM 84 CB ARG A 5 58.950 9.359 3.611 1.00 0.00 C ATOM 85 CG ARG A 5 58.956 8.930 5.099 1.00 0.00 C ATOM 86 CD ARG A 5 60.232 8.141 5.429 1.00 0.00 C ATOM 87 NE ARG A 5 61.428 8.983 5.139 1.00 0.00 N ATOM 88 CZ ARG A 5 62.623 8.468 5.225 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.825 7.225 4.884 1.00 0.00 N ATOM 90 NH2 ARG A 5 63.618 9.197 5.654 1.00 0.00 N ATOM 0 H ARG A 5 59.260 7.908 0.858 1.00 0.00 H new ATOM 0 HA ARG A 5 58.842 7.301 2.970 1.00 0.00 H new ATOM 0 HB2 ARG A 5 59.966 9.587 3.289 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.366 10.272 3.493 1.00 0.00 H new ATOM 0 HG2 ARG A 5 58.891 9.811 5.737 1.00 0.00 H new ATOM 0 HG3 ARG A 5 58.079 8.318 5.310 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.228 7.846 6.478 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.268 7.225 4.840 1.00 0.00 H new ATOM 0 HE ARG A 5 61.312 9.961 4.874 1.00 0.00 H new ATOM 0 HH11 ARG A 5 62.048 6.655 4.550 1.00 0.00 H new ATOM 0 HH12 ARG A 5 63.760 6.823 4.952 1.00 0.00 H new ATOM 0 HH21 ARG A 5 63.460 10.169 5.922 1.00 0.00 H new ATOM 0 HH22 ARG A 5 64.553 8.795 5.722 1.00 0.00 H new ATOM 104 N LYS A 6 56.277 7.018 2.542 1.00 0.00 N ATOM 105 CA LYS A 6 54.848 6.789 2.738 1.00 0.00 C ATOM 106 C LYS A 6 54.043 8.018 2.328 1.00 0.00 C ATOM 107 O LYS A 6 53.609 8.797 3.177 1.00 0.00 O ATOM 108 CB LYS A 6 54.571 6.465 4.209 1.00 0.00 C ATOM 109 CG LYS A 6 55.473 5.313 4.660 1.00 0.00 C ATOM 110 CD LYS A 6 55.006 4.790 6.025 1.00 0.00 C ATOM 111 CE LYS A 6 55.170 5.878 7.095 1.00 0.00 C ATOM 112 NZ LYS A 6 55.141 5.248 8.446 1.00 0.00 N ATOM 0 H LYS A 6 56.763 6.271 2.046 1.00 0.00 H new ATOM 0 HA LYS A 6 54.546 5.948 2.114 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.752 7.345 4.826 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.524 6.193 4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.447 4.509 3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.507 5.652 4.725 1.00 0.00 H new ATOM 0 HD2 LYS A 6 53.962 4.482 5.967 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.584 3.908 6.302 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.110 6.409 6.949 1.00 0.00 H new ATOM 0 HE3 LYS A 6 54.371 6.614 7.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.252 5.982 9.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 54.233 4.760 8.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 55.918 4.562 8.526 1.00 0.00 H new ATOM 126 N TRP A 7 53.847 8.190 1.024 1.00 0.00 N ATOM 127 CA TRP A 7 53.095 9.335 0.525 1.00 0.00 C ATOM 128 C TRP A 7 52.772 9.163 -0.959 1.00 0.00 C ATOM 129 O TRP A 7 52.227 10.067 -1.592 1.00 0.00 O ATOM 130 CB TRP A 7 53.910 10.620 0.742 1.00 0.00 C ATOM 131 CG TRP A 7 53.016 11.820 0.668 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.797 12.563 -0.443 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.223 12.425 1.730 1.00 0.00 C ATOM 134 NE1 TRP A 7 51.918 13.588 -0.133 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.534 13.549 1.192 1.00 0.00 C ATOM 136 CE3 TRP A 7 52.032 12.112 3.100 1.00 0.00 C ATOM 137 CZ2 TRP A 7 50.683 14.338 1.987 1.00 0.00 C ATOM 138 CZ3 TRP A 7 51.178 12.904 3.903 1.00 0.00 C ATOM 139 CH2 TRP A 7 50.505 14.015 3.347 1.00 0.00 C ATOM 0 H TRP A 7 54.194 7.559 0.302 1.00 0.00 H new ATOM 0 HA TRP A 7 52.156 9.405 1.074 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.405 10.586 1.713 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.693 10.694 -0.013 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.236 12.385 -1.413 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.594 14.286 -0.802 1.00 0.00 H new ATOM 0 HE3 TRP A 7 52.542 11.264 3.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 50.169 15.186 1.558 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 51.040 12.658 4.946 1.00 0.00 H new ATOM 0 HH2 TRP A 7 49.854 14.617 3.964 1.00 0.00 H new ATOM 150 N LEU A 8 53.116 8.000 -1.506 1.00 0.00 N ATOM 151 CA LEU A 8 52.862 7.728 -2.918 1.00 0.00 C ATOM 152 C LEU A 8 51.391 8.016 -3.237 1.00 0.00 C ATOM 153 O LEU A 8 51.066 9.030 -3.854 1.00 0.00 O ATOM 154 CB LEU A 8 53.216 6.256 -3.286 1.00 0.00 C ATOM 155 CG LEU A 8 54.341 5.682 -2.387 1.00 0.00 C ATOM 156 CD1 LEU A 8 55.497 6.709 -2.206 1.00 0.00 C ATOM 157 CD2 LEU A 8 53.748 5.231 -1.011 1.00 0.00 C ATOM 0 H LEU A 8 53.567 7.238 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 8 53.500 8.380 -3.515 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.325 5.635 -3.191 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.528 6.209 -4.329 1.00 0.00 H new ATOM 0 HG LEU A 8 54.768 4.807 -2.877 1.00 0.00 H new ATOM 0 HD11 LEU A 8 56.271 6.278 -1.571 1.00 0.00 H new ATOM 0 HD12 LEU A 8 55.922 6.954 -3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 8 55.109 7.615 -1.741 1.00 0.00 H new ATOM 0 HD21 LEU A 8 54.545 4.829 -0.386 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.293 6.087 -0.513 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.993 4.462 -1.175 1.00 0.00 H new ATOM 169 N ARG A 9 50.512 7.121 -2.793 1.00 0.00 N ATOM 170 CA ARG A 9 49.079 7.278 -3.010 1.00 0.00 C ATOM 171 C ARG A 9 48.309 6.225 -2.222 1.00 0.00 C ATOM 172 O ARG A 9 47.111 6.046 -2.436 1.00 0.00 O ATOM 173 CB ARG A 9 48.734 7.200 -4.515 1.00 0.00 C ATOM 174 CG ARG A 9 48.709 5.747 -5.020 1.00 0.00 C ATOM 175 CD ARG A 9 50.018 5.048 -4.659 1.00 0.00 C ATOM 176 NE ARG A 9 50.096 3.742 -5.371 1.00 0.00 N ATOM 177 CZ ARG A 9 49.153 2.855 -5.212 1.00 0.00 C ATOM 178 NH1 ARG A 9 49.166 2.069 -4.169 1.00 0.00 N ATOM 179 NH2 ARG A 9 48.197 2.752 -6.094 1.00 0.00 N ATOM 0 H ARG A 9 50.769 6.278 -2.280 1.00 0.00 H new ATOM 0 HA ARG A 9 48.783 8.264 -2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 9 47.763 7.662 -4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 9 49.466 7.771 -5.086 1.00 0.00 H new ATOM 0 HG2 ARG A 9 47.868 5.214 -4.577 1.00 0.00 H new ATOM 0 HG3 ARG A 9 48.564 5.731 -6.100 1.00 0.00 H new ATOM 0 HD2 ARG A 9 50.866 5.676 -4.934 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.074 4.891 -3.582 1.00 0.00 H new ATOM 0 HE ARG A 9 50.887 3.541 -5.983 1.00 0.00 H new ATOM 0 HH11 ARG A 9 49.913 2.149 -3.479 1.00 0.00 H new ATOM 0 HH12 ARG A 9 48.429 1.375 -4.044 1.00 0.00 H new ATOM 0 HH21 ARG A 9 48.187 3.365 -6.909 1.00 0.00 H new ATOM 0 HH22 ARG A 9 47.460 2.058 -5.969 1.00 0.00 H new ATOM 193 N ARG A 10 49.002 5.528 -1.305 1.00 0.00 N ATOM 194 CA ARG A 10 48.348 4.496 -0.488 1.00 0.00 C ATOM 195 C ARG A 10 46.972 4.997 -0.039 1.00 0.00 C ATOM 196 O ARG A 10 45.976 4.805 -0.735 1.00 0.00 O ATOM 197 CB ARG A 10 49.224 4.148 0.739 1.00 0.00 C ATOM 198 CG ARG A 10 50.029 5.385 1.180 1.00 0.00 C ATOM 199 CD ARG A 10 50.513 5.205 2.625 1.00 0.00 C ATOM 200 NE ARG A 10 50.949 3.794 2.830 1.00 0.00 N ATOM 201 CZ ARG A 10 51.969 3.322 2.166 1.00 0.00 C ATOM 202 NH1 ARG A 10 52.153 2.032 2.082 1.00 0.00 N ATOM 203 NH2 ARG A 10 52.804 4.139 1.585 1.00 0.00 N ATOM 0 H ARG A 10 49.996 5.658 -1.114 1.00 0.00 H new ATOM 0 HA ARG A 10 48.221 3.592 -1.084 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.595 3.802 1.559 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.903 3.332 0.492 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.882 5.530 0.517 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.410 6.279 1.103 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.339 5.886 2.831 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.713 5.455 3.322 1.00 0.00 H new ATOM 0 HE ARG A 10 50.450 3.197 3.490 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.500 1.393 2.535 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.950 1.663 1.563 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.660 5.147 1.650 1.00 0.00 H new ATOM 0 HH22 ARG A 10 53.601 3.770 1.066 1.00 0.00 H new ATOM 217 N ILE A 11 46.936 5.676 1.098 1.00 0.00 N ATOM 218 CA ILE A 11 45.690 6.239 1.591 1.00 0.00 C ATOM 219 C ILE A 11 45.394 7.519 0.816 1.00 0.00 C ATOM 220 O ILE A 11 44.296 8.070 0.895 1.00 0.00 O ATOM 221 CB ILE A 11 45.784 6.571 3.096 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.459 7.207 3.568 1.00 0.00 C ATOM 223 CG2 ILE A 11 46.947 7.544 3.330 1.00 0.00 C ATOM 224 CD1 ILE A 11 44.370 7.185 5.098 1.00 0.00 C ATOM 0 H ILE A 11 47.748 5.849 1.691 1.00 0.00 H new ATOM 0 HA ILE A 11 44.895 5.507 1.451 1.00 0.00 H new ATOM 0 HB ILE A 11 45.961 5.657 3.664 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.393 8.234 3.208 1.00 0.00 H new ATOM 0 HG13 ILE A 11 43.616 6.665 3.141 1.00 0.00 H new ATOM 0 HG21 ILE A 11 47.016 7.780 4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 11 47.878 7.084 3.000 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.774 8.460 2.765 1.00 0.00 H new ATOM 0 HD11 ILE A 11 43.430 7.637 5.414 1.00 0.00 H new ATOM 0 HD12 ILE A 11 44.414 6.154 5.450 1.00 0.00 H new ATOM 0 HD13 ILE A 11 45.203 7.748 5.519 1.00 0.00 H new ATOM 236 N GLY A 12 46.385 7.980 0.049 1.00 0.00 N ATOM 237 CA GLY A 12 46.214 9.183 -0.741 1.00 0.00 C ATOM 238 C GLY A 12 45.059 9.041 -1.700 1.00 0.00 C ATOM 239 O GLY A 12 44.232 9.941 -1.832 1.00 0.00 O ATOM 0 H GLY A 12 47.301 7.539 -0.036 1.00 0.00 H new ATOM 0 HA2 GLY A 12 46.041 10.034 -0.082 1.00 0.00 H new ATOM 0 HA3 GLY A 12 47.129 9.391 -1.296 1.00 0.00 H new ATOM 243 N LYS A 13 44.986 7.891 -2.357 1.00 0.00 N ATOM 244 CA LYS A 13 43.896 7.623 -3.292 1.00 0.00 C ATOM 245 C LYS A 13 42.560 8.011 -2.658 1.00 0.00 C ATOM 246 O LYS A 13 41.554 8.179 -3.347 1.00 0.00 O ATOM 247 CB LYS A 13 43.883 6.135 -3.651 1.00 0.00 C ATOM 248 CG LYS A 13 42.700 5.832 -4.576 1.00 0.00 C ATOM 249 CD LYS A 13 42.851 4.423 -5.164 1.00 0.00 C ATOM 250 CE LYS A 13 42.989 3.390 -4.034 1.00 0.00 C ATOM 251 NZ LYS A 13 42.655 2.037 -4.561 1.00 0.00 N ATOM 0 H LYS A 13 45.662 7.133 -2.263 1.00 0.00 H new ATOM 0 HA LYS A 13 44.046 8.213 -4.196 1.00 0.00 H new ATOM 0 HB2 LYS A 13 44.818 5.862 -4.141 1.00 0.00 H new ATOM 0 HB3 LYS A 13 43.810 5.534 -2.745 1.00 0.00 H new ATOM 0 HG2 LYS A 13 41.764 5.907 -4.022 1.00 0.00 H new ATOM 0 HG3 LYS A 13 42.655 6.568 -5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 13 41.985 4.184 -5.782 1.00 0.00 H new ATOM 0 HD3 LYS A 13 43.726 4.383 -5.812 1.00 0.00 H new ATOM 0 HE2 LYS A 13 44.005 3.399 -3.640 1.00 0.00 H new ATOM 0 HE3 LYS A 13 42.325 3.646 -3.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.747 1.335 -3.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 41.678 2.035 -4.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.306 1.795 -5.335 1.00 0.00 H new ATOM 265 N GLY A 14 42.571 8.152 -1.329 1.00 0.00 N ATOM 266 CA GLY A 14 41.380 8.522 -0.578 1.00 0.00 C ATOM 267 C GLY A 14 41.327 10.011 -0.288 1.00 0.00 C ATOM 268 O GLY A 14 40.281 10.639 -0.453 1.00 0.00 O ATOM 0 H GLY A 14 43.401 8.013 -0.753 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.493 8.231 -1.140 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.358 7.969 0.361 1.00 0.00 H new ATOM 272 N VAL A 15 42.457 10.585 0.155 1.00 0.00 N ATOM 273 CA VAL A 15 42.512 12.022 0.474 1.00 0.00 C ATOM 274 C VAL A 15 43.258 12.800 -0.610 1.00 0.00 C ATOM 275 O VAL A 15 42.827 13.880 -1.013 1.00 0.00 O ATOM 276 CB VAL A 15 43.210 12.269 1.830 1.00 0.00 C ATOM 277 CG1 VAL A 15 42.321 11.751 2.961 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.556 11.537 1.874 1.00 0.00 C ATOM 0 H VAL A 15 43.334 10.085 0.299 1.00 0.00 H new ATOM 0 HA VAL A 15 41.481 12.372 0.529 1.00 0.00 H new ATOM 0 HB VAL A 15 43.380 13.339 1.950 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.812 11.925 3.918 1.00 0.00 H new ATOM 0 HG12 VAL A 15 41.366 12.276 2.943 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.150 10.683 2.829 1.00 0.00 H new ATOM 0 HG21 VAL A 15 45.038 11.719 2.835 1.00 0.00 H new ATOM 0 HG22 VAL A 15 44.392 10.467 1.747 1.00 0.00 H new ATOM 0 HG23 VAL A 15 45.196 11.904 1.072 1.00 0.00 H new ATOM 288 N LYS A 16 44.375 12.253 -1.076 1.00 0.00 N ATOM 289 CA LYS A 16 45.161 12.920 -2.109 1.00 0.00 C ATOM 290 C LYS A 16 44.279 13.298 -3.294 1.00 0.00 C ATOM 291 O LYS A 16 44.363 14.412 -3.810 1.00 0.00 O ATOM 292 CB LYS A 16 46.295 12.009 -2.580 1.00 0.00 C ATOM 293 CG LYS A 16 47.197 12.776 -3.551 1.00 0.00 C ATOM 294 CD LYS A 16 48.435 11.936 -3.869 1.00 0.00 C ATOM 295 CE LYS A 16 49.226 12.600 -4.997 1.00 0.00 C ATOM 296 NZ LYS A 16 50.461 11.811 -5.268 1.00 0.00 N ATOM 0 H LYS A 16 44.754 11.360 -0.760 1.00 0.00 H new ATOM 0 HA LYS A 16 45.585 13.829 -1.683 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.875 11.662 -1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.886 11.124 -3.068 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.653 13.002 -4.468 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.494 13.729 -3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 16 49.059 11.839 -2.981 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.139 10.929 -4.162 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.615 12.660 -5.898 1.00 0.00 H new ATOM 0 HE3 LYS A 16 49.487 13.621 -4.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 51.297 12.383 -5.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 50.456 10.948 -4.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.493 11.551 -6.274 1.00 0.00 H new ATOM 310 N ILE A 17 43.427 12.367 -3.720 1.00 0.00 N ATOM 311 CA ILE A 17 42.530 12.626 -4.843 1.00 0.00 C ATOM 312 C ILE A 17 41.790 13.947 -4.624 1.00 0.00 C ATOM 313 O ILE A 17 41.866 14.854 -5.453 1.00 0.00 O ATOM 314 CB ILE A 17 41.518 11.467 -5.028 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.509 11.826 -6.136 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.776 11.181 -3.710 1.00 0.00 C ATOM 317 CD1 ILE A 17 39.663 10.599 -6.491 1.00 0.00 C ATOM 0 H ILE A 17 43.339 11.437 -3.310 1.00 0.00 H new ATOM 0 HA ILE A 17 43.129 12.697 -5.751 1.00 0.00 H new ATOM 0 HB ILE A 17 42.064 10.569 -5.318 1.00 0.00 H new ATOM 0 HG12 ILE A 17 39.864 12.639 -5.802 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.038 12.181 -7.020 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.070 10.364 -3.860 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.496 10.902 -2.940 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.236 12.074 -3.395 1.00 0.00 H new ATOM 0 HD11 ILE A 17 38.952 10.861 -7.275 1.00 0.00 H new ATOM 0 HD12 ILE A 17 40.313 9.798 -6.844 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.121 10.263 -5.607 1.00 0.00 H new ATOM 329 N ILE A 18 41.101 14.056 -3.490 1.00 0.00 N ATOM 330 CA ILE A 18 40.376 15.278 -3.154 1.00 0.00 C ATOM 331 C ILE A 18 39.832 15.191 -1.726 1.00 0.00 C ATOM 332 O ILE A 18 38.924 14.412 -1.437 1.00 0.00 O ATOM 333 CB ILE A 18 39.218 15.557 -4.155 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.761 17.017 -4.009 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.023 14.614 -3.907 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.613 17.296 -4.982 1.00 0.00 C ATOM 0 H ILE A 18 41.030 13.316 -2.791 1.00 0.00 H new ATOM 0 HA ILE A 18 41.078 16.109 -3.223 1.00 0.00 H new ATOM 0 HB ILE A 18 39.586 15.378 -5.165 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.438 17.207 -2.985 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.594 17.691 -4.210 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.231 14.835 -4.623 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.344 13.580 -4.029 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.648 14.761 -2.894 1.00 0.00 H new ATOM 0 HD11 ILE A 18 37.290 18.332 -4.877 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.952 17.123 -6.004 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.778 16.632 -4.760 1.00 0.00 H new ATOM 348 N GLY A 19 40.410 15.987 -0.830 1.00 0.00 N ATOM 349 CA GLY A 19 39.990 15.989 0.561 1.00 0.00 C ATOM 350 C GLY A 19 41.037 16.606 1.467 1.00 0.00 C ATOM 351 O GLY A 19 40.718 17.404 2.348 1.00 0.00 O ATOM 0 H GLY A 19 41.168 16.635 -1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 19 39.056 16.542 0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 19 39.790 14.966 0.881 1.00 0.00 H new ATOM 355 N GLY A 20 42.294 16.232 1.251 1.00 0.00 N ATOM 356 CA GLY A 20 43.381 16.755 2.056 1.00 0.00 C ATOM 357 C GLY A 20 44.738 16.350 1.514 1.00 0.00 C ATOM 358 O GLY A 20 44.912 16.189 0.306 1.00 0.00 O ATOM 0 H GLY A 20 42.580 15.572 0.528 1.00 0.00 H new ATOM 0 HA2 GLY A 20 43.315 17.842 2.091 1.00 0.00 H new ATOM 0 HA3 GLY A 20 43.278 16.396 3.080 1.00 0.00 H new ATOM 362 N ALA A 21 45.704 16.186 2.413 1.00 0.00 N ATOM 363 CA ALA A 21 47.051 15.797 2.011 1.00 0.00 C ATOM 364 C ALA A 21 47.583 16.748 0.943 1.00 0.00 C ATOM 365 O ALA A 21 48.601 16.476 0.306 1.00 0.00 O ATOM 366 CB ALA A 21 47.041 14.373 1.478 1.00 0.00 C ATOM 0 H ALA A 21 45.581 16.315 3.417 1.00 0.00 H new ATOM 0 HA ALA A 21 47.704 15.849 2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 21 48.050 14.089 1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 21 46.689 13.696 2.256 1.00 0.00 H new ATOM 0 HB3 ALA A 21 46.377 14.312 0.616 1.00 0.00 H new ATOM 372 N ALA A 22 46.887 17.863 0.754 1.00 0.00 N ATOM 373 CA ALA A 22 47.297 18.850 -0.237 1.00 0.00 C ATOM 374 C ALA A 22 46.531 20.153 -0.036 1.00 0.00 C ATOM 375 O ALA A 22 47.121 21.233 0.004 1.00 0.00 O ATOM 376 CB ALA A 22 47.046 18.310 -1.637 1.00 0.00 C ATOM 0 H ALA A 22 46.041 18.105 1.270 1.00 0.00 H new ATOM 0 HA ALA A 22 48.362 19.049 -0.115 1.00 0.00 H new ATOM 0 HB1 ALA A 22 47.354 19.052 -2.374 1.00 0.00 H new ATOM 0 HB2 ALA A 22 47.619 17.394 -1.782 1.00 0.00 H new ATOM 0 HB3 ALA A 22 45.984 18.096 -1.760 1.00 0.00 H new ATOM 382 N LEU A 23 45.211 20.043 0.091 1.00 0.00 N ATOM 383 CA LEU A 23 44.362 21.217 0.291 1.00 0.00 C ATOM 384 C LEU A 23 44.337 21.615 1.766 1.00 0.00 C ATOM 385 O LEU A 23 43.300 22.025 2.287 1.00 0.00 O ATOM 386 CB LEU A 23 42.935 20.914 -0.186 1.00 0.00 C ATOM 387 CG LEU A 23 42.978 20.167 -1.523 1.00 0.00 C ATOM 388 CD1 LEU A 23 41.547 19.962 -2.030 1.00 0.00 C ATOM 389 CD2 LEU A 23 43.777 20.979 -2.554 1.00 0.00 C ATOM 0 H LEU A 23 44.706 19.157 0.059 1.00 0.00 H new ATOM 0 HA LEU A 23 44.771 22.045 -0.288 1.00 0.00 H new ATOM 0 HB2 LEU A 23 42.413 20.313 0.559 1.00 0.00 H new ATOM 0 HB3 LEU A 23 42.375 21.842 -0.296 1.00 0.00 H new ATOM 0 HG LEU A 23 43.462 19.201 -1.381 1.00 0.00 H new ATOM 0 HD11 LEU A 23 41.571 19.431 -2.981 1.00 0.00 H new ATOM 0 HD12 LEU A 23 40.983 19.378 -1.302 1.00 0.00 H new ATOM 0 HD13 LEU A 23 41.067 20.931 -2.167 1.00 0.00 H new ATOM 0 HD21 LEU A 23 43.802 20.440 -3.501 1.00 0.00 H new ATOM 0 HD22 LEU A 23 43.302 21.949 -2.701 1.00 0.00 H new ATOM 0 HD23 LEU A 23 44.795 21.125 -2.192 1.00 0.00 H new ATOM 401 N ASP A 24 45.481 21.494 2.433 1.00 0.00 N ATOM 402 CA ASP A 24 45.564 21.846 3.848 1.00 0.00 C ATOM 403 C ASP A 24 47.019 21.941 4.303 1.00 0.00 C ATOM 404 O ASP A 24 47.308 22.488 5.366 1.00 0.00 O ATOM 405 CB ASP A 24 44.833 20.799 4.689 1.00 0.00 C ATOM 406 CG ASP A 24 44.745 21.280 6.139 1.00 0.00 C ATOM 407 OD1 ASP A 24 45.700 21.076 6.869 1.00 0.00 O ATOM 408 OD2 ASP A 24 43.724 21.846 6.493 1.00 0.00 O ATOM 0 H ASP A 24 46.353 21.159 2.024 1.00 0.00 H new ATOM 0 HA ASP A 24 45.093 22.820 3.984 1.00 0.00 H new ATOM 0 HB2 ASP A 24 43.833 20.630 4.290 1.00 0.00 H new ATOM 0 HB3 ASP A 24 45.361 19.846 4.642 1.00 0.00 H new ATOM 413 N HIS A 25 47.930 21.401 3.498 1.00 0.00 N ATOM 414 CA HIS A 25 49.350 21.433 3.839 1.00 0.00 C ATOM 415 C HIS A 25 49.931 22.821 3.586 1.00 0.00 C ATOM 416 O HIS A 25 50.516 23.076 2.533 1.00 0.00 O ATOM 417 CB HIS A 25 50.112 20.399 3.006 1.00 0.00 C ATOM 418 CG HIS A 25 51.510 20.247 3.542 1.00 0.00 C ATOM 419 ND1 HIS A 25 51.943 20.915 4.677 1.00 0.00 N ATOM 420 CD2 HIS A 25 52.584 19.506 3.110 1.00 0.00 C ATOM 421 CE1 HIS A 25 53.225 20.566 4.888 1.00 0.00 C ATOM 422 NE2 HIS A 25 53.666 19.709 3.962 1.00 0.00 N ATOM 0 H HIS A 25 47.714 20.940 2.614 1.00 0.00 H new ATOM 0 HA HIS A 25 49.455 21.195 4.897 1.00 0.00 H new ATOM 0 HB2 HIS A 25 49.594 19.440 3.036 1.00 0.00 H new ATOM 0 HB3 HIS A 25 50.144 20.711 1.962 1.00 0.00 H new ATOM 0 HD2 HIS A 25 52.588 18.864 2.242 1.00 0.00 H new ATOM 0 HE1 HIS A 25 53.825 20.934 5.707 1.00 0.00 H new ATOM 0 HE2 HIS A 25 54.595 19.293 3.894 1.00 0.00 H new ATOM 430 N LEU A 26 49.769 23.715 4.558 1.00 0.00 N ATOM 431 CA LEU A 26 50.286 25.073 4.427 1.00 0.00 C ATOM 432 C LEU A 26 51.806 25.085 4.577 1.00 0.00 C ATOM 433 O LEU A 26 52.534 24.782 3.632 1.00 0.00 O ATOM 434 CB LEU A 26 49.650 25.982 5.490 1.00 0.00 C ATOM 435 CG LEU A 26 48.153 25.675 5.615 1.00 0.00 C ATOM 436 CD1 LEU A 26 47.511 26.681 6.574 1.00 0.00 C ATOM 437 CD2 LEU A 26 47.478 25.778 4.239 1.00 0.00 C ATOM 0 H LEU A 26 49.288 23.526 5.437 1.00 0.00 H new ATOM 0 HA LEU A 26 50.030 25.446 3.435 1.00 0.00 H new ATOM 0 HB2 LEU A 26 50.142 25.831 6.451 1.00 0.00 H new ATOM 0 HB3 LEU A 26 49.794 27.028 5.219 1.00 0.00 H new ATOM 0 HG LEU A 26 48.024 24.663 5.999 1.00 0.00 H new ATOM 0 HD11 LEU A 26 46.446 26.467 6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 26 47.983 26.603 7.553 1.00 0.00 H new ATOM 0 HD13 LEU A 26 47.646 27.691 6.186 1.00 0.00 H new ATOM 0 HD21 LEU A 26 46.415 25.558 4.338 1.00 0.00 H new ATOM 0 HD22 LEU A 26 47.605 26.787 3.846 1.00 0.00 H new ATOM 0 HD23 LEU A 26 47.934 25.062 3.555 1.00 0.00 H new TER 449 LEU A 26