USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 172 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.148 X(o=-0.15,f=-0.35) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.175 0.844 -1.387 1.00 11.34 N ATOM 2 CA ARG A 1 2.089 -0.105 -1.599 1.00 51.11 C ATOM 3 C ARG A 1 1.248 0.293 -2.808 1.00 71.05 C ATOM 4 O ARG A 1 1.163 -0.447 -3.788 1.00 50.33 O ATOM 5 CB ARG A 1 1.204 -0.187 -0.354 1.00 30.11 C ATOM 6 CG ARG A 1 1.749 -1.115 0.720 1.00 14.52 C ATOM 7 CD ARG A 1 0.635 -1.665 1.597 1.00 23.34 C ATOM 8 NE ARG A 1 1.157 -2.395 2.750 1.00 71.22 N ATOM 9 CZ ARG A 1 0.420 -2.728 3.804 1.00 61.12 C ATOM 10 NH1 ARG A 1 -0.863 -2.398 3.850 1.00 33.54 N ATOM 11 NH2 ARG A 1 0.967 -3.393 4.814 1.00 52.32 N ATOM 0 H1 ARG A 1 3.734 0.553 -0.559 1.00 11.34 H new ATOM 0 H2 ARG A 1 3.787 0.865 -2.228 1.00 11.34 H new ATOM 0 H3 ARG A 1 2.780 1.792 -1.222 1.00 11.34 H new ATOM 0 HA ARG A 1 2.528 -1.084 -1.789 1.00 51.11 H new ATOM 0 HB2 ARG A 1 1.088 0.812 0.066 1.00 30.11 H new ATOM 0 HB3 ARG A 1 0.211 -0.527 -0.646 1.00 30.11 H new ATOM 0 HG2 ARG A 1 2.286 -1.940 0.252 1.00 14.52 H new ATOM 0 HG3 ARG A 1 2.468 -0.576 1.338 1.00 14.52 H new ATOM 0 HD2 ARG A 1 0.006 -0.844 1.942 1.00 23.34 H new ATOM 0 HD3 ARG A 1 0.001 -2.326 1.006 1.00 23.34 H new ATOM 0 HE ARG A 1 2.141 -2.664 2.745 1.00 71.22 H new ATOM 0 HH11 ARG A 1 -1.286 -1.887 3.075 1.00 33.54 H new ATOM 0 HH12 ARG A 1 -1.427 -2.655 4.660 1.00 33.54 H new ATOM 0 HH21 ARG A 1 1.954 -3.649 4.781 1.00 52.32 H new ATOM 0 HH22 ARG A 1 0.401 -3.648 5.623 1.00 52.32 H new ATOM 25 N ALA A 2 0.628 1.466 -2.731 1.00 72.14 N ATOM 26 CA ALA A 2 -0.205 1.963 -3.820 1.00 31.33 C ATOM 27 C ALA A 2 0.439 3.167 -4.498 1.00 61.24 C ATOM 28 O ALA A 2 0.264 4.305 -4.062 1.00 42.42 O ATOM 29 CB ALA A 2 -1.589 2.324 -3.302 1.00 54.11 C ATOM 0 H ALA A 2 0.687 2.090 -1.926 1.00 72.14 H new ATOM 0 HA ALA A 2 -0.302 1.170 -4.562 1.00 31.33 H new ATOM 0 HB1 ALA A 2 -2.201 2.694 -4.125 1.00 54.11 H new ATOM 0 HB2 ALA A 2 -2.058 1.440 -2.870 1.00 54.11 H new ATOM 0 HB3 ALA A 2 -1.502 3.098 -2.539 1.00 54.11 H new ATOM 35 N LEU A 3 1.185 2.909 -5.567 1.00 31.31 N ATOM 36 CA LEU A 3 1.856 3.972 -6.306 1.00 44.02 C ATOM 37 C LEU A 3 1.216 4.172 -7.676 1.00 35.42 C ATOM 38 O LEU A 3 1.863 4.638 -8.613 1.00 42.11 O ATOM 39 CB LEU A 3 3.342 3.648 -6.468 1.00 65.52 C ATOM 40 CG LEU A 3 4.029 3.021 -5.254 1.00 1.31 C ATOM 41 CD1 LEU A 3 5.517 2.846 -5.514 1.00 22.04 C ATOM 42 CD2 LEU A 3 3.799 3.872 -4.013 1.00 52.04 C ATOM 0 H LEU A 3 1.340 1.973 -5.941 1.00 31.31 H new ATOM 0 HA LEU A 3 1.751 4.896 -5.738 1.00 44.02 H new ATOM 0 HB2 LEU A 3 3.455 2.971 -7.314 1.00 65.52 H new ATOM 0 HB3 LEU A 3 3.868 4.568 -6.723 1.00 65.52 H new ATOM 0 HG LEU A 3 3.593 2.037 -5.082 1.00 1.31 H new ATOM 0 HD11 LEU A 3 5.989 2.399 -4.639 1.00 22.04 H new ATOM 0 HD12 LEU A 3 5.662 2.196 -6.377 1.00 22.04 H new ATOM 0 HD13 LEU A 3 5.968 3.818 -5.713 1.00 22.04 H new ATOM 0 HD21 LEU A 3 4.295 3.411 -3.159 1.00 52.04 H new ATOM 0 HD22 LEU A 3 4.208 4.869 -4.175 1.00 52.04 H new ATOM 0 HD23 LEU A 3 2.730 3.946 -3.815 1.00 52.04 H new ATOM 54 N ARG A 4 -0.061 3.817 -7.783 1.00 42.25 N ATOM 55 CA ARG A 4 -0.790 3.958 -9.038 1.00 42.42 C ATOM 56 C ARG A 4 -1.154 5.418 -9.294 1.00 70.11 C ATOM 57 O ARG A 4 -1.004 5.919 -10.408 1.00 41.24 O ATOM 58 CB ARG A 4 -2.057 3.102 -9.016 1.00 20.34 C ATOM 59 CG ARG A 4 -1.836 1.675 -9.491 1.00 31.15 C ATOM 60 CD ARG A 4 -0.979 0.888 -8.511 1.00 42.24 C ATOM 61 NE ARG A 4 -1.126 -0.554 -8.691 1.00 42.30 N ATOM 62 CZ ARG A 4 -0.729 -1.450 -7.795 1.00 22.12 C ATOM 63 NH1 ARG A 4 -0.164 -1.055 -6.662 1.00 51.02 N ATOM 64 NH2 ARG A 4 -0.897 -2.745 -8.031 1.00 21.15 N ATOM 0 H ARG A 4 -0.611 3.430 -7.016 1.00 42.25 H new ATOM 0 HA ARG A 4 -0.143 3.615 -9.845 1.00 42.42 H new ATOM 0 HB2 ARG A 4 -2.453 3.081 -8.001 1.00 20.34 H new ATOM 0 HB3 ARG A 4 -2.814 3.572 -9.644 1.00 20.34 H new ATOM 0 HG2 ARG A 4 -2.798 1.178 -9.615 1.00 31.15 H new ATOM 0 HG3 ARG A 4 -1.355 1.686 -10.469 1.00 31.15 H new ATOM 0 HD2 ARG A 4 0.067 1.165 -8.641 1.00 42.24 H new ATOM 0 HD3 ARG A 4 -1.255 1.156 -7.491 1.00 42.24 H new ATOM 0 HE ARG A 4 -1.557 -0.891 -9.552 1.00 42.30 H new ATOM 0 HH11 ARG A 4 -0.033 -0.060 -6.477 1.00 51.02 H new ATOM 0 HH12 ARG A 4 0.140 -1.746 -5.976 1.00 51.02 H new ATOM 0 HH21 ARG A 4 -1.331 -3.053 -8.901 1.00 21.15 H new ATOM 0 HH22 ARG A 4 -0.592 -3.433 -7.342 1.00 21.15 H new ATOM 78 N ARG A 5 -1.634 6.094 -8.255 1.00 63.40 N ATOM 79 CA ARG A 5 -2.021 7.495 -8.368 1.00 30.43 C ATOM 80 C ARG A 5 -0.819 8.410 -8.154 1.00 30.12 C ATOM 81 O ARG A 5 -0.756 9.509 -8.707 1.00 23.24 O ATOM 82 CB ARG A 5 -3.116 7.826 -7.352 1.00 5.53 C ATOM 83 CG ARG A 5 -2.753 7.456 -5.923 1.00 70.40 C ATOM 84 CD ARG A 5 -3.595 8.225 -4.917 1.00 70.31 C ATOM 85 NE ARG A 5 -4.484 7.346 -4.162 1.00 23.14 N ATOM 86 CZ ARG A 5 -5.646 6.900 -4.626 1.00 43.21 C ATOM 87 NH1 ARG A 5 -6.057 7.249 -5.837 1.00 42.04 N ATOM 88 NH2 ARG A 5 -6.399 6.103 -3.879 1.00 2.54 N ATOM 0 H ARG A 5 -1.764 5.694 -7.326 1.00 63.40 H new ATOM 0 HA ARG A 5 -2.406 7.660 -9.374 1.00 30.43 H new ATOM 0 HB2 ARG A 5 -3.332 8.893 -7.398 1.00 5.53 H new ATOM 0 HB3 ARG A 5 -4.030 7.303 -7.633 1.00 5.53 H new ATOM 0 HG2 ARG A 5 -2.896 6.385 -5.776 1.00 70.40 H new ATOM 0 HG3 ARG A 5 -1.697 7.663 -5.749 1.00 70.40 H new ATOM 0 HD2 ARG A 5 -2.940 8.757 -4.227 1.00 70.31 H new ATOM 0 HD3 ARG A 5 -4.186 8.977 -5.439 1.00 70.31 H new ATOM 0 HE ARG A 5 -4.197 7.059 -3.226 1.00 23.14 H new ATOM 0 HH11 ARG A 5 -5.481 7.861 -6.414 1.00 42.04 H new ATOM 0 HH12 ARG A 5 -6.950 6.905 -6.191 1.00 42.04 H new ATOM 0 HH21 ARG A 5 -6.086 5.832 -2.947 1.00 2.54 H new ATOM 0 HH22 ARG A 5 -7.291 5.761 -4.237 1.00 2.54 H new ATOM 102 N LEU A 6 0.132 7.950 -7.348 1.00 40.13 N ATOM 103 CA LEU A 6 1.333 8.727 -7.060 1.00 54.34 C ATOM 104 C LEU A 6 2.263 8.759 -8.269 1.00 2.34 C ATOM 105 O LEU A 6 2.578 9.827 -8.794 1.00 22.33 O ATOM 106 CB LEU A 6 2.066 8.141 -5.853 1.00 10.12 C ATOM 107 CG LEU A 6 3.306 8.904 -5.385 1.00 60.04 C ATOM 108 CD1 LEU A 6 2.979 10.373 -5.168 1.00 54.23 C ATOM 109 CD2 LEU A 6 3.864 8.286 -4.111 1.00 54.15 C ATOM 0 H LEU A 6 0.095 7.043 -6.882 1.00 40.13 H new ATOM 0 HA LEU A 6 1.029 9.749 -6.831 1.00 54.34 H new ATOM 0 HB2 LEU A 6 1.365 8.082 -5.021 1.00 10.12 H new ATOM 0 HB3 LEU A 6 2.362 7.120 -6.093 1.00 10.12 H new ATOM 0 HG LEU A 6 4.067 8.833 -6.162 1.00 60.04 H new ATOM 0 HD11 LEU A 6 3.873 10.900 -4.835 1.00 54.23 H new ATOM 0 HD12 LEU A 6 2.628 10.810 -6.103 1.00 54.23 H new ATOM 0 HD13 LEU A 6 2.201 10.464 -4.410 1.00 54.23 H new ATOM 0 HD21 LEU A 6 4.746 8.842 -3.793 1.00 54.15 H new ATOM 0 HD22 LEU A 6 3.108 8.325 -3.327 1.00 54.15 H new ATOM 0 HD23 LEU A 6 4.138 7.248 -4.300 1.00 54.15 H new ATOM 121 N ALA A 7 2.698 7.582 -8.705 1.00 61.14 N ATOM 122 CA ALA A 7 3.589 7.475 -9.854 1.00 71.21 C ATOM 123 C ALA A 7 2.977 8.132 -11.086 1.00 50.44 C ATOM 124 O ALA A 7 3.692 8.560 -11.993 1.00 11.22 O ATOM 125 CB ALA A 7 3.911 6.015 -10.138 1.00 4.23 C ATOM 0 H ALA A 7 2.448 6.689 -8.280 1.00 61.14 H new ATOM 0 HA ALA A 7 4.514 8.000 -9.615 1.00 71.21 H new ATOM 0 HB1 ALA A 7 4.577 5.950 -10.998 1.00 4.23 H new ATOM 0 HB2 ALA A 7 4.398 5.574 -9.268 1.00 4.23 H new ATOM 0 HB3 ALA A 7 2.989 5.474 -10.351 1.00 4.23 H new ATOM 131 N ARG A 8 1.650 8.209 -11.113 1.00 65.15 N ATOM 132 CA ARG A 8 0.943 8.813 -12.236 1.00 32.30 C ATOM 133 C ARG A 8 1.356 10.270 -12.418 1.00 54.43 C ATOM 134 O ARG A 8 1.897 10.648 -13.457 1.00 44.53 O ATOM 135 CB ARG A 8 -0.569 8.723 -12.021 1.00 72.10 C ATOM 136 CG ARG A 8 -1.382 9.376 -13.127 1.00 45.21 C ATOM 137 CD ARG A 8 -2.875 9.268 -12.860 1.00 63.32 C ATOM 138 NE ARG A 8 -3.668 9.629 -14.032 1.00 61.30 N ATOM 139 CZ ARG A 8 -4.938 9.278 -14.196 1.00 75.30 C ATOM 140 NH1 ARG A 8 -5.557 8.561 -13.268 1.00 23.41 N ATOM 141 NH2 ARG A 8 -5.593 9.645 -15.290 1.00 75.51 N ATOM 0 H ARG A 8 1.043 7.861 -10.370 1.00 65.15 H new ATOM 0 HA ARG A 8 1.208 8.263 -13.139 1.00 32.30 H new ATOM 0 HB2 ARG A 8 -0.854 7.674 -11.943 1.00 72.10 H new ATOM 0 HB3 ARG A 8 -0.821 9.193 -11.071 1.00 72.10 H new ATOM 0 HG2 ARG A 8 -1.102 10.426 -13.214 1.00 45.21 H new ATOM 0 HG3 ARG A 8 -1.147 8.903 -14.080 1.00 45.21 H new ATOM 0 HD2 ARG A 8 -3.117 8.249 -12.559 1.00 63.32 H new ATOM 0 HD3 ARG A 8 -3.142 9.918 -12.027 1.00 63.32 H new ATOM 0 HE ARG A 8 -3.222 10.181 -14.765 1.00 61.30 H new ATOM 0 HH11 ARG A 8 -5.057 8.277 -12.425 1.00 23.41 H new ATOM 0 HH12 ARG A 8 -6.533 8.293 -13.397 1.00 23.41 H new ATOM 0 HH21 ARG A 8 -5.121 10.197 -16.006 1.00 75.51 H new ATOM 0 HH22 ARG A 8 -6.569 9.375 -15.415 1.00 75.51 H new ATOM 155 N LYS A 9 1.095 11.085 -11.401 1.00 45.15 N ATOM 156 CA LYS A 9 1.440 12.501 -11.448 1.00 11.24 C ATOM 157 C LYS A 9 2.941 12.690 -11.641 1.00 21.02 C ATOM 158 O LYS A 9 3.376 13.597 -12.351 1.00 75.15 O ATOM 159 CB LYS A 9 0.989 13.199 -10.163 1.00 14.14 C ATOM 160 CG LYS A 9 1.436 12.490 -8.896 1.00 74.20 C ATOM 161 CD LYS A 9 1.110 13.305 -7.656 1.00 33.12 C ATOM 162 CE LYS A 9 -0.392 13.428 -7.449 1.00 11.24 C ATOM 163 NZ LYS A 9 -0.745 13.554 -6.007 1.00 44.42 N ATOM 0 H LYS A 9 0.646 10.789 -10.534 1.00 45.15 H new ATOM 0 HA LYS A 9 0.924 12.947 -12.298 1.00 11.24 H new ATOM 0 HB2 LYS A 9 1.379 14.217 -10.156 1.00 14.14 H new ATOM 0 HB3 LYS A 9 -0.098 13.274 -10.163 1.00 14.14 H new ATOM 0 HG2 LYS A 9 0.949 11.517 -8.831 1.00 74.20 H new ATOM 0 HG3 LYS A 9 2.510 12.307 -8.940 1.00 74.20 H new ATOM 0 HD2 LYS A 9 1.562 12.836 -6.782 1.00 33.12 H new ATOM 0 HD3 LYS A 9 1.548 14.299 -7.747 1.00 33.12 H new ATOM 0 HE2 LYS A 9 -0.763 14.298 -7.991 1.00 11.24 H new ATOM 0 HE3 LYS A 9 -0.889 12.554 -7.870 1.00 11.24 H new ATOM 0 HZ1 LYS A 9 -1.777 13.635 -5.908 1.00 44.42 H new ATOM 0 HZ2 LYS A 9 -0.413 12.713 -5.494 1.00 44.42 H new ATOM 0 HZ3 LYS A 9 -0.291 14.402 -5.611 1.00 44.42 H new ATOM 177 N ILE A 10 3.728 11.828 -11.006 1.00 32.15 N ATOM 178 CA ILE A 10 5.180 11.899 -11.110 1.00 51.14 C ATOM 179 C ILE A 10 5.637 11.703 -12.552 1.00 22.12 C ATOM 180 O ILE A 10 6.252 12.589 -13.145 1.00 32.03 O ATOM 181 CB ILE A 10 5.861 10.844 -10.219 1.00 61.44 C ATOM 182 CG1 ILE A 10 5.451 11.036 -8.758 1.00 55.41 C ATOM 183 CG2 ILE A 10 7.373 10.924 -10.365 1.00 63.54 C ATOM 184 CD1 ILE A 10 5.730 9.831 -7.888 1.00 34.10 C ATOM 0 H ILE A 10 3.384 11.072 -10.414 1.00 32.15 H new ATOM 0 HA ILE A 10 5.473 12.892 -10.770 1.00 51.14 H new ATOM 0 HB ILE A 10 5.536 9.855 -10.541 1.00 61.44 H new ATOM 0 HG12 ILE A 10 5.980 11.898 -8.351 1.00 55.41 H new ATOM 0 HG13 ILE A 10 4.386 11.266 -8.715 1.00 55.41 H new ATOM 0 HG21 ILE A 10 7.840 10.172 -9.729 1.00 63.54 H new ATOM 0 HG22 ILE A 10 7.648 10.742 -11.404 1.00 63.54 H new ATOM 0 HG23 ILE A 10 7.715 11.915 -10.067 1.00 63.54 H new ATOM 0 HD11 ILE A 10 5.414 10.039 -6.866 1.00 34.10 H new ATOM 0 HD12 ILE A 10 5.180 8.971 -8.270 1.00 34.10 H new ATOM 0 HD13 ILE A 10 6.798 9.613 -7.900 1.00 34.10 H new ATOM 196 N ALA A 11 5.331 10.536 -13.110 1.00 43.43 N ATOM 197 CA ALA A 11 5.707 10.225 -14.484 1.00 4.12 C ATOM 198 C ALA A 11 5.217 11.303 -15.445 1.00 21.31 C ATOM 199 O ALA A 11 5.983 11.817 -16.260 1.00 63.45 O ATOM 200 CB ALA A 11 5.156 8.865 -14.887 1.00 1.44 C ATOM 0 H ALA A 11 4.824 9.791 -12.632 1.00 43.43 H new ATOM 0 HA ALA A 11 6.795 10.194 -14.539 1.00 4.12 H new ATOM 0 HB1 ALA A 11 5.444 8.646 -15.915 1.00 1.44 H new ATOM 0 HB2 ALA A 11 5.560 8.098 -14.226 1.00 1.44 H new ATOM 0 HB3 ALA A 11 4.069 8.875 -14.809 1.00 1.44 H new ATOM 206 N HIS A 12 3.935 11.640 -15.344 1.00 43.32 N ATOM 207 CA HIS A 12 3.343 12.657 -16.205 1.00 53.55 C ATOM 208 C HIS A 12 4.113 13.971 -16.105 1.00 21.52 C ATOM 209 O HIS A 12 4.583 14.504 -17.109 1.00 63.12 O ATOM 210 CB HIS A 12 1.877 12.882 -15.831 1.00 45.40 C ATOM 211 CG HIS A 12 0.972 13.029 -17.015 1.00 44.13 C ATOM 212 ND1 HIS A 12 1.418 13.427 -18.258 1.00 53.01 N ATOM 213 CD2 HIS A 12 -0.360 12.827 -17.142 1.00 30.24 C ATOM 214 CE1 HIS A 12 0.398 13.465 -19.097 1.00 61.13 C ATOM 215 NE2 HIS A 12 -0.692 13.105 -18.445 1.00 33.42 N ATOM 0 H HIS A 12 3.287 11.224 -14.675 1.00 43.32 H new ATOM 0 HA HIS A 12 3.398 12.302 -17.234 1.00 53.55 H new ATOM 0 HB2 HIS A 12 1.533 12.045 -15.223 1.00 45.40 H new ATOM 0 HB3 HIS A 12 1.802 13.777 -15.213 1.00 45.40 H new ATOM 0 HD2 HIS A 12 -1.036 12.507 -16.363 1.00 30.24 H new ATOM 0 HE1 HIS A 12 0.448 13.743 -20.139 1.00 61.13 H new ATOM 0 HE2 HIS A 12 -1.629 13.043 -18.844 1.00 33.42 H new ATOM 223 N ALA A 13 4.237 14.486 -14.886 1.00 44.23 N ATOM 224 CA ALA A 13 4.951 15.736 -14.655 1.00 25.43 C ATOM 225 C ALA A 13 6.338 15.702 -15.289 1.00 73.52 C ATOM 226 O ALA A 13 6.787 16.686 -15.877 1.00 31.41 O ATOM 227 CB ALA A 13 5.059 16.014 -13.163 1.00 34.44 C ATOM 0 H ALA A 13 3.853 14.057 -14.044 1.00 44.23 H new ATOM 0 HA ALA A 13 4.385 16.541 -15.124 1.00 25.43 H new ATOM 0 HB1 ALA A 13 5.594 16.950 -13.005 1.00 34.44 H new ATOM 0 HB2 ALA A 13 4.060 16.090 -12.734 1.00 34.44 H new ATOM 0 HB3 ALA A 13 5.600 15.201 -12.680 1.00 34.44 H new ATOM 233 N VAL A 14 7.012 14.563 -15.166 1.00 70.52 N ATOM 234 CA VAL A 14 8.347 14.400 -15.728 1.00 45.22 C ATOM 235 C VAL A 14 8.297 14.312 -17.249 1.00 75.53 C ATOM 236 O VAL A 14 9.228 14.727 -17.938 1.00 65.13 O ATOM 237 CB VAL A 14 9.040 13.141 -15.174 1.00 62.14 C ATOM 238 CG1 VAL A 14 10.403 12.952 -15.823 1.00 72.23 C ATOM 239 CG2 VAL A 14 9.168 13.226 -13.661 1.00 23.20 C ATOM 0 H VAL A 14 6.655 13.739 -14.682 1.00 70.52 H new ATOM 0 HA VAL A 14 8.922 15.279 -15.437 1.00 45.22 H new ATOM 0 HB VAL A 14 8.426 12.273 -15.416 1.00 62.14 H new ATOM 0 HG11 VAL A 14 10.877 12.058 -15.419 1.00 72.23 H new ATOM 0 HG12 VAL A 14 10.281 12.843 -16.901 1.00 72.23 H new ATOM 0 HG13 VAL A 14 11.029 13.820 -15.615 1.00 72.23 H new ATOM 0 HG21 VAL A 14 9.660 12.328 -13.286 1.00 23.20 H new ATOM 0 HG22 VAL A 14 9.760 14.102 -13.395 1.00 23.20 H new ATOM 0 HG23 VAL A 14 8.176 13.309 -13.216 1.00 23.20 H new ATOM 249 N LYS A 15 7.201 13.767 -17.768 1.00 40.53 N ATOM 250 CA LYS A 15 7.026 13.625 -19.209 1.00 33.02 C ATOM 251 C LYS A 15 6.576 14.941 -19.835 1.00 43.30 C ATOM 252 O LYS A 15 6.617 15.107 -21.054 1.00 71.44 O ATOM 253 CB LYS A 15 6.003 12.528 -19.513 1.00 31.13 C ATOM 254 CG LYS A 15 6.444 11.145 -19.067 1.00 63.55 C ATOM 255 CD LYS A 15 5.256 10.267 -18.713 1.00 74.14 C ATOM 256 CE LYS A 15 4.520 9.796 -19.959 1.00 12.04 C ATOM 257 NZ LYS A 15 3.457 8.805 -19.633 1.00 54.53 N ATOM 0 H LYS A 15 6.421 13.417 -17.212 1.00 40.53 H new ATOM 0 HA LYS A 15 7.988 13.348 -19.641 1.00 33.02 H new ATOM 0 HB2 LYS A 15 5.061 12.775 -19.023 1.00 31.13 H new ATOM 0 HB3 LYS A 15 5.810 12.510 -20.586 1.00 31.13 H new ATOM 0 HG2 LYS A 15 7.022 10.673 -19.861 1.00 63.55 H new ATOM 0 HG3 LYS A 15 7.102 11.233 -18.203 1.00 63.55 H new ATOM 0 HD2 LYS A 15 5.598 9.403 -18.143 1.00 74.14 H new ATOM 0 HD3 LYS A 15 4.571 10.821 -18.072 1.00 74.14 H new ATOM 0 HE2 LYS A 15 4.075 10.653 -20.464 1.00 12.04 H new ATOM 0 HE3 LYS A 15 5.231 9.350 -20.654 1.00 12.04 H new ATOM 0 HZ1 LYS A 15 2.979 8.508 -20.508 1.00 54.53 H new ATOM 0 HZ2 LYS A 15 3.885 7.976 -19.174 1.00 54.53 H new ATOM 0 HZ3 LYS A 15 2.764 9.238 -18.989 1.00 54.53 H new ATOM 271 N LYS A 16 6.149 15.876 -18.993 1.00 42.32 N ATOM 272 CA LYS A 16 5.695 17.180 -19.463 1.00 73.40 C ATOM 273 C LYS A 16 6.774 18.238 -19.260 1.00 22.01 C ATOM 274 O LYS A 16 7.066 19.022 -20.163 1.00 65.34 O ATOM 275 CB LYS A 16 4.417 17.592 -18.729 1.00 53.11 C ATOM 276 CG LYS A 16 3.903 18.965 -19.127 1.00 74.34 C ATOM 277 CD LYS A 16 2.834 19.460 -18.168 1.00 35.32 C ATOM 278 CE LYS A 16 1.560 18.636 -18.279 1.00 30.41 C ATOM 279 NZ LYS A 16 0.621 19.199 -19.288 1.00 11.10 N ATOM 0 H LYS A 16 6.108 15.755 -17.981 1.00 42.32 H new ATOM 0 HA LYS A 16 5.485 17.101 -20.530 1.00 73.40 H new ATOM 0 HB2 LYS A 16 3.641 16.852 -18.925 1.00 53.11 H new ATOM 0 HB3 LYS A 16 4.605 17.581 -17.655 1.00 53.11 H new ATOM 0 HG2 LYS A 16 4.732 19.673 -19.146 1.00 74.34 H new ATOM 0 HG3 LYS A 16 3.496 18.923 -20.137 1.00 74.34 H new ATOM 0 HD2 LYS A 16 3.211 19.413 -17.146 1.00 35.32 H new ATOM 0 HD3 LYS A 16 2.611 20.506 -18.378 1.00 35.32 H new ATOM 0 HE2 LYS A 16 1.813 17.611 -18.551 1.00 30.41 H new ATOM 0 HE3 LYS A 16 1.068 18.596 -17.307 1.00 30.41 H new ATOM 0 HZ1 LYS A 16 -0.234 18.609 -19.333 1.00 11.10 H new ATOM 0 HZ2 LYS A 16 0.359 20.168 -19.016 1.00 11.10 H new ATOM 0 HZ3 LYS A 16 1.081 19.214 -20.220 1.00 11.10 H new ATOM 293 N TYR A 17 7.364 18.254 -18.070 1.00 31.02 N ATOM 294 CA TYR A 17 8.411 19.217 -17.748 1.00 73.24 C ATOM 295 C TYR A 17 9.644 18.991 -18.617 1.00 63.31 C ATOM 296 O TYR A 17 10.118 19.904 -19.292 1.00 23.41 O ATOM 297 CB TYR A 17 8.789 19.116 -16.270 1.00 20.22 C ATOM 298 CG TYR A 17 8.036 20.083 -15.385 1.00 2.33 C ATOM 299 CD1 TYR A 17 6.775 19.769 -14.894 1.00 73.11 C ATOM 300 CD2 TYR A 17 8.586 21.312 -15.040 1.00 34.13 C ATOM 301 CE1 TYR A 17 6.083 20.650 -14.086 1.00 33.03 C ATOM 302 CE2 TYR A 17 7.902 22.198 -14.231 1.00 14.33 C ATOM 303 CZ TYR A 17 6.651 21.863 -13.756 1.00 54.04 C ATOM 304 OH TYR A 17 5.965 22.744 -12.951 1.00 44.04 O ATOM 0 H TYR A 17 7.135 17.611 -17.312 1.00 31.02 H new ATOM 0 HA TYR A 17 8.025 20.216 -17.949 1.00 73.24 H new ATOM 0 HB2 TYR A 17 8.602 18.099 -15.924 1.00 20.22 H new ATOM 0 HB3 TYR A 17 9.859 19.297 -16.164 1.00 20.22 H new ATOM 0 HD1 TYR A 17 6.328 18.819 -15.149 1.00 73.11 H new ATOM 0 HD2 TYR A 17 9.565 21.579 -15.411 1.00 34.13 H new ATOM 0 HE1 TYR A 17 5.103 20.391 -13.715 1.00 33.03 H new ATOM 0 HE2 TYR A 17 8.344 23.148 -13.972 1.00 14.33 H new ATOM 0 HH TYR A 17 6.505 23.550 -12.814 1.00 44.04 H new ATOM 314 N GLY A 18 10.159 17.765 -18.595 1.00 3.01 N ATOM 315 CA GLY A 18 11.333 17.439 -19.384 1.00 53.02 C ATOM 316 C GLY A 18 11.571 15.945 -19.479 1.00 52.11 C ATOM 317 O GLY A 18 11.718 15.267 -18.462 1.00 53.41 O ATOM 0 H GLY A 18 9.784 16.992 -18.045 1.00 3.01 H new ATOM 0 HA2 GLY A 18 11.218 17.850 -20.387 1.00 53.02 H new ATOM 0 HA3 GLY A 18 12.208 17.916 -18.942 1.00 53.02 H new TER 321 GLY A 18