USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 253 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 HIS : no HD1:sc= -1.45! C(o=-1.5!,f=-4!) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.118) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.159 F(o=-2!,f=-0.16) USER MOD Single : A 19 MET CE :methyl -104:sc= -2.87! (180deg=-5.6!) USER MOD Single : A 23 THR OG1 : rot -76:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -18.160 4.183 -1.221 1.00 5.53 N ATOM 2 CA HIS A 1 -18.289 2.853 -0.543 1.00 4.99 C ATOM 3 C HIS A 1 -17.351 2.773 0.675 1.00 4.12 C ATOM 4 O HIS A 1 -17.801 2.407 1.743 1.00 4.17 O ATOM 5 CB HIS A 1 -17.956 1.721 -1.561 1.00 5.51 C ATOM 6 CG HIS A 1 -18.038 0.318 -0.941 1.00 6.27 C ATOM 7 ND1 HIS A 1 -19.053 -0.184 -0.267 1.00 6.69 N ATOM 8 CD2 HIS A 1 -17.080 -0.685 -0.971 1.00 7.01 C ATOM 9 CE1 HIS A 1 -18.789 -1.407 0.117 1.00 7.57 C ATOM 10 NE2 HIS A 1 -17.594 -1.697 -0.312 1.00 7.76 N ATOM 0 H1 HIS A 1 -18.800 4.219 -2.040 1.00 5.53 H new ATOM 0 H2 HIS A 1 -18.411 4.939 -0.553 1.00 5.53 H new ATOM 0 H3 HIS A 1 -17.180 4.316 -1.542 1.00 5.53 H new ATOM 0 HA HIS A 1 -19.313 2.730 -0.189 1.00 4.99 H new ATOM 0 HB2 HIS A 1 -18.646 1.782 -2.403 1.00 5.51 H new ATOM 0 HB3 HIS A 1 -16.953 1.879 -1.958 1.00 5.51 H new ATOM 0 HD2 HIS A 1 -16.109 -0.642 -1.441 1.00 7.01 H new ATOM 0 HE1 HIS A 1 -19.441 -2.055 0.684 1.00 7.57 H new ATOM 0 HE2 HIS A 1 -17.122 -2.588 -0.157 1.00 7.76 H new ATOM 21 N VAL A 2 -16.094 3.117 0.474 1.00 3.82 N ATOM 22 CA VAL A 2 -15.071 3.085 1.571 1.00 3.44 C ATOM 23 C VAL A 2 -15.046 1.675 2.183 1.00 2.76 C ATOM 24 O VAL A 2 -15.462 1.453 3.309 1.00 3.10 O ATOM 25 CB VAL A 2 -15.421 4.143 2.660 1.00 4.15 C ATOM 26 CG1 VAL A 2 -14.254 4.242 3.669 1.00 4.74 C ATOM 27 CG2 VAL A 2 -15.659 5.521 2.027 1.00 4.86 C ATOM 0 H VAL A 2 -15.730 3.425 -0.427 1.00 3.82 H new ATOM 0 HA VAL A 2 -14.087 3.325 1.167 1.00 3.44 H new ATOM 0 HB VAL A 2 -16.333 3.830 3.168 1.00 4.15 H new ATOM 0 HG11 VAL A 2 -14.495 4.981 4.433 1.00 4.74 H new ATOM 0 HG12 VAL A 2 -14.097 3.272 4.140 1.00 4.74 H new ATOM 0 HG13 VAL A 2 -13.346 4.543 3.147 1.00 4.74 H new ATOM 0 HG21 VAL A 2 -15.902 6.243 2.807 1.00 4.86 H new ATOM 0 HG22 VAL A 2 -14.758 5.841 1.504 1.00 4.86 H new ATOM 0 HG23 VAL A 2 -16.486 5.459 1.320 1.00 4.86 H new ATOM 37 N ASP A 3 -14.545 0.764 1.389 1.00 2.27 N ATOM 38 CA ASP A 3 -14.455 -0.657 1.824 1.00 1.90 C ATOM 39 C ASP A 3 -13.274 -0.819 2.782 1.00 1.72 C ATOM 40 O ASP A 3 -12.165 -0.415 2.471 1.00 2.29 O ATOM 41 CB ASP A 3 -14.241 -1.540 0.594 1.00 2.10 C ATOM 42 CG ASP A 3 -14.508 -3.014 0.902 1.00 2.84 C ATOM 43 OD1 ASP A 3 -13.635 -3.596 1.521 1.00 3.54 O ATOM 44 OD2 ASP A 3 -15.578 -3.448 0.490 1.00 3.23 O ATOM 0 H ASP A 3 -14.192 0.948 0.450 1.00 2.27 H new ATOM 0 HA ASP A 3 -15.374 -0.950 2.331 1.00 1.90 H new ATOM 0 HB2 ASP A 3 -14.900 -1.211 -0.209 1.00 2.10 H new ATOM 0 HB3 ASP A 3 -13.218 -1.423 0.235 1.00 2.10 H new ATOM 49 N LYS A 4 -13.546 -1.432 3.905 1.00 1.46 N ATOM 50 CA LYS A 4 -12.486 -1.642 4.924 1.00 1.44 C ATOM 51 C LYS A 4 -11.619 -2.857 4.589 1.00 1.36 C ATOM 52 O LYS A 4 -11.341 -3.690 5.434 1.00 2.00 O ATOM 53 CB LYS A 4 -13.129 -1.842 6.327 1.00 1.72 C ATOM 54 CG LYS A 4 -13.809 -0.566 6.865 1.00 2.36 C ATOM 55 CD LYS A 4 -15.198 -0.372 6.244 1.00 2.90 C ATOM 56 CE LYS A 4 -15.812 0.926 6.758 1.00 3.64 C ATOM 57 NZ LYS A 4 -17.214 1.052 6.263 1.00 4.33 N ATOM 0 H LYS A 4 -14.464 -1.797 4.157 1.00 1.46 H new ATOM 0 HA LYS A 4 -11.851 -0.756 4.928 1.00 1.44 H new ATOM 0 HB2 LYS A 4 -13.865 -2.644 6.272 1.00 1.72 H new ATOM 0 HB3 LYS A 4 -12.361 -2.162 7.031 1.00 1.72 H new ATOM 0 HG2 LYS A 4 -13.898 -0.628 7.950 1.00 2.36 H new ATOM 0 HG3 LYS A 4 -13.186 0.301 6.646 1.00 2.36 H new ATOM 0 HD2 LYS A 4 -15.121 -0.344 5.157 1.00 2.90 H new ATOM 0 HD3 LYS A 4 -15.841 -1.215 6.496 1.00 2.90 H new ATOM 0 HE2 LYS A 4 -15.799 0.939 7.848 1.00 3.64 H new ATOM 0 HE3 LYS A 4 -15.220 1.777 6.422 1.00 3.64 H new ATOM 0 HZ1 LYS A 4 -17.628 1.938 6.616 1.00 4.33 H new ATOM 0 HZ2 LYS A 4 -17.216 1.059 5.223 1.00 4.33 H new ATOM 0 HZ3 LYS A 4 -17.776 0.247 6.605 1.00 4.33 H new ATOM 71 N LYS A 5 -11.230 -2.912 3.343 1.00 1.08 N ATOM 72 CA LYS A 5 -10.368 -4.018 2.856 1.00 0.94 C ATOM 73 C LYS A 5 -9.864 -3.636 1.466 1.00 0.79 C ATOM 74 O LYS A 5 -8.676 -3.690 1.213 1.00 0.89 O ATOM 75 CB LYS A 5 -11.165 -5.340 2.806 1.00 1.10 C ATOM 76 CG LYS A 5 -10.254 -6.571 2.541 1.00 1.34 C ATOM 77 CD LYS A 5 -9.139 -6.714 3.609 1.00 1.57 C ATOM 78 CE LYS A 5 -7.833 -6.053 3.120 1.00 1.64 C ATOM 79 NZ LYS A 5 -6.778 -6.100 4.175 1.00 2.56 N ATOM 0 H LYS A 5 -11.480 -2.223 2.633 1.00 1.08 H new ATOM 0 HA LYS A 5 -9.526 -4.171 3.531 1.00 0.94 H new ATOM 0 HB2 LYS A 5 -11.693 -5.479 3.749 1.00 1.10 H new ATOM 0 HB3 LYS A 5 -11.921 -5.276 2.024 1.00 1.10 H new ATOM 0 HG2 LYS A 5 -10.862 -7.475 2.530 1.00 1.34 H new ATOM 0 HG3 LYS A 5 -9.800 -6.480 1.554 1.00 1.34 H new ATOM 0 HD2 LYS A 5 -9.460 -6.252 4.542 1.00 1.57 H new ATOM 0 HD3 LYS A 5 -8.963 -7.769 3.820 1.00 1.57 H new ATOM 0 HE2 LYS A 5 -7.478 -6.562 2.224 1.00 1.64 H new ATOM 0 HE3 LYS A 5 -8.028 -5.017 2.843 1.00 1.64 H new ATOM 0 HZ1 LYS A 5 -5.911 -5.649 3.819 1.00 2.56 H new ATOM 0 HZ2 LYS A 5 -7.110 -5.594 5.021 1.00 2.56 H new ATOM 0 HZ3 LYS A 5 -6.577 -7.090 4.421 1.00 2.56 H new ATOM 93 N VAL A 6 -10.769 -3.262 0.592 1.00 0.81 N ATOM 94 CA VAL A 6 -10.337 -2.865 -0.787 1.00 0.78 C ATOM 95 C VAL A 6 -9.432 -1.636 -0.675 1.00 0.60 C ATOM 96 O VAL A 6 -8.455 -1.535 -1.393 1.00 0.58 O ATOM 97 CB VAL A 6 -11.568 -2.525 -1.678 1.00 1.03 C ATOM 98 CG1 VAL A 6 -11.106 -2.055 -3.077 1.00 1.13 C ATOM 99 CG2 VAL A 6 -12.459 -3.766 -1.843 1.00 1.24 C ATOM 0 H VAL A 6 -11.772 -3.215 0.769 1.00 0.81 H new ATOM 0 HA VAL A 6 -9.802 -3.695 -1.249 1.00 0.78 H new ATOM 0 HB VAL A 6 -12.131 -1.728 -1.192 1.00 1.03 H new ATOM 0 HG11 VAL A 6 -11.978 -1.821 -3.688 1.00 1.13 H new ATOM 0 HG12 VAL A 6 -10.485 -1.165 -2.975 1.00 1.13 H new ATOM 0 HG13 VAL A 6 -10.530 -2.847 -3.555 1.00 1.13 H new ATOM 0 HG21 VAL A 6 -13.317 -3.517 -2.468 1.00 1.24 H new ATOM 0 HG22 VAL A 6 -11.886 -4.565 -2.314 1.00 1.24 H new ATOM 0 HG23 VAL A 6 -12.807 -4.097 -0.864 1.00 1.24 H new ATOM 109 N ALA A 7 -9.780 -0.741 0.220 1.00 0.57 N ATOM 110 CA ALA A 7 -8.963 0.489 0.407 1.00 0.47 C ATOM 111 C ALA A 7 -7.555 0.078 0.846 1.00 0.34 C ATOM 112 O ALA A 7 -6.571 0.612 0.364 1.00 0.31 O ATOM 113 CB ALA A 7 -9.626 1.378 1.475 1.00 0.59 C ATOM 0 H ALA A 7 -10.596 -0.814 0.827 1.00 0.57 H new ATOM 0 HA ALA A 7 -8.898 1.052 -0.524 1.00 0.47 H new ATOM 0 HB1 ALA A 7 -9.032 2.281 1.617 1.00 0.59 H new ATOM 0 HB2 ALA A 7 -10.630 1.651 1.149 1.00 0.59 H new ATOM 0 HB3 ALA A 7 -9.686 0.832 2.416 1.00 0.59 H new ATOM 119 N ASP A 8 -7.498 -0.872 1.748 1.00 0.37 N ATOM 120 CA ASP A 8 -6.200 -1.372 2.262 1.00 0.35 C ATOM 121 C ASP A 8 -5.455 -2.083 1.143 1.00 0.27 C ATOM 122 O ASP A 8 -4.293 -1.838 0.930 1.00 0.29 O ATOM 123 CB ASP A 8 -6.399 -2.389 3.400 1.00 0.50 C ATOM 124 CG ASP A 8 -7.244 -1.835 4.552 1.00 0.76 C ATOM 125 OD1 ASP A 8 -8.331 -2.362 4.722 1.00 1.31 O ATOM 126 OD2 ASP A 8 -6.774 -0.920 5.205 1.00 1.20 O ATOM 0 H ASP A 8 -8.317 -1.326 2.153 1.00 0.37 H new ATOM 0 HA ASP A 8 -5.641 -0.513 2.634 1.00 0.35 H new ATOM 0 HB2 ASP A 8 -6.878 -3.283 3.002 1.00 0.50 H new ATOM 0 HB3 ASP A 8 -5.425 -2.693 3.784 1.00 0.50 H new ATOM 131 N LYS A 9 -6.143 -2.949 0.448 1.00 0.31 N ATOM 132 CA LYS A 9 -5.546 -3.730 -0.673 1.00 0.38 C ATOM 133 C LYS A 9 -5.060 -2.849 -1.838 1.00 0.38 C ATOM 134 O LYS A 9 -4.504 -3.364 -2.793 1.00 0.59 O ATOM 135 CB LYS A 9 -6.609 -4.747 -1.165 1.00 0.57 C ATOM 136 CG LYS A 9 -5.975 -5.925 -1.952 1.00 1.33 C ATOM 137 CD LYS A 9 -5.124 -6.812 -1.011 1.00 1.80 C ATOM 138 CE LYS A 9 -4.460 -7.955 -1.796 1.00 2.26 C ATOM 139 NZ LYS A 9 -5.486 -8.907 -2.324 1.00 2.79 N ATOM 0 H LYS A 9 -7.128 -3.153 0.618 1.00 0.31 H new ATOM 0 HA LYS A 9 -4.657 -4.239 -0.301 1.00 0.38 H new ATOM 0 HB2 LYS A 9 -7.158 -5.138 -0.309 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -7.332 -4.235 -1.800 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -6.759 -6.524 -2.415 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -5.352 -5.538 -2.758 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -4.360 -6.206 -0.525 1.00 1.80 H new ATOM 0 HD3 LYS A 9 -5.754 -7.224 -0.223 1.00 1.80 H new ATOM 0 HE2 LYS A 9 -3.880 -7.545 -2.622 1.00 2.26 H new ATOM 0 HE3 LYS A 9 -3.762 -8.488 -1.150 1.00 2.26 H new ATOM 0 HZ1 LYS A 9 -5.013 -9.753 -2.701 1.00 2.79 H new ATOM 0 HZ2 LYS A 9 -6.131 -9.184 -1.556 1.00 2.79 H new ATOM 0 HZ3 LYS A 9 -6.029 -8.447 -3.083 1.00 2.79 H new ATOM 153 N VAL A 10 -5.277 -1.565 -1.745 1.00 0.31 N ATOM 154 CA VAL A 10 -4.821 -0.662 -2.836 1.00 0.38 C ATOM 155 C VAL A 10 -3.892 0.415 -2.289 1.00 0.38 C ATOM 156 O VAL A 10 -2.785 0.567 -2.771 1.00 0.51 O ATOM 157 CB VAL A 10 -6.037 0.015 -3.509 1.00 0.44 C ATOM 158 CG1 VAL A 10 -5.558 1.019 -4.586 1.00 0.66 C ATOM 159 CG2 VAL A 10 -6.916 -1.043 -4.182 1.00 0.57 C ATOM 0 H VAL A 10 -5.748 -1.106 -0.965 1.00 0.31 H new ATOM 0 HA VAL A 10 -4.282 -1.262 -3.569 1.00 0.38 H new ATOM 0 HB VAL A 10 -6.608 0.541 -2.744 1.00 0.44 H new ATOM 0 HG11 VAL A 10 -6.422 1.490 -5.054 1.00 0.66 H new ATOM 0 HG12 VAL A 10 -4.936 1.783 -4.120 1.00 0.66 H new ATOM 0 HG13 VAL A 10 -4.978 0.491 -5.343 1.00 0.66 H new ATOM 0 HG21 VAL A 10 -7.771 -0.559 -4.654 1.00 0.57 H new ATOM 0 HG22 VAL A 10 -6.335 -1.571 -4.938 1.00 0.57 H new ATOM 0 HG23 VAL A 10 -7.269 -1.753 -3.434 1.00 0.57 H new ATOM 169 N LEU A 11 -4.352 1.126 -1.295 1.00 0.32 N ATOM 170 CA LEU A 11 -3.524 2.209 -0.707 1.00 0.40 C ATOM 171 C LEU A 11 -2.472 1.670 0.250 1.00 0.42 C ATOM 172 O LEU A 11 -1.292 1.910 0.054 1.00 0.51 O ATOM 173 CB LEU A 11 -4.474 3.193 0.022 1.00 0.45 C ATOM 174 CG LEU A 11 -3.713 4.245 0.865 1.00 0.56 C ATOM 175 CD1 LEU A 11 -2.838 5.137 -0.025 1.00 0.66 C ATOM 176 CD2 LEU A 11 -4.724 5.107 1.620 1.00 0.65 C ATOM 0 H LEU A 11 -5.269 1.000 -0.866 1.00 0.32 H new ATOM 0 HA LEU A 11 -2.981 2.718 -1.504 1.00 0.40 H new ATOM 0 HB2 LEU A 11 -5.096 3.704 -0.714 1.00 0.45 H new ATOM 0 HB3 LEU A 11 -5.145 2.630 0.671 1.00 0.45 H new ATOM 0 HG LEU A 11 -3.063 3.725 1.569 1.00 0.56 H new ATOM 0 HD11 LEU A 11 -2.315 5.867 0.593 1.00 0.66 H new ATOM 0 HD12 LEU A 11 -2.110 4.521 -0.554 1.00 0.66 H new ATOM 0 HD13 LEU A 11 -3.466 5.658 -0.748 1.00 0.66 H new ATOM 0 HD21 LEU A 11 -4.195 5.850 2.216 1.00 0.65 H new ATOM 0 HD22 LEU A 11 -5.377 5.611 0.907 1.00 0.65 H new ATOM 0 HD23 LEU A 11 -5.323 4.475 2.276 1.00 0.65 H new ATOM 188 N LEU A 12 -2.911 0.955 1.253 1.00 0.41 N ATOM 189 CA LEU A 12 -1.941 0.400 2.240 1.00 0.48 C ATOM 190 C LEU A 12 -1.076 -0.681 1.616 1.00 0.50 C ATOM 191 O LEU A 12 0.113 -0.707 1.827 1.00 0.60 O ATOM 192 CB LEU A 12 -2.687 -0.193 3.459 1.00 0.57 C ATOM 193 CG LEU A 12 -3.586 0.834 4.197 1.00 0.94 C ATOM 194 CD1 LEU A 12 -3.976 0.250 5.561 1.00 1.57 C ATOM 195 CD2 LEU A 12 -2.863 2.172 4.406 1.00 1.60 C ATOM 0 H LEU A 12 -3.891 0.733 1.430 1.00 0.41 H new ATOM 0 HA LEU A 12 -1.301 1.221 2.564 1.00 0.48 H new ATOM 0 HB2 LEU A 12 -3.302 -1.029 3.126 1.00 0.57 H new ATOM 0 HB3 LEU A 12 -1.957 -0.595 4.161 1.00 0.57 H new ATOM 0 HG LEU A 12 -4.469 1.024 3.587 1.00 0.94 H new ATOM 0 HD11 LEU A 12 -4.609 0.960 6.093 1.00 1.57 H new ATOM 0 HD12 LEU A 12 -4.521 -0.683 5.415 1.00 1.57 H new ATOM 0 HD13 LEU A 12 -3.076 0.057 6.145 1.00 1.57 H new ATOM 0 HD21 LEU A 12 -3.524 2.865 4.926 1.00 1.60 H new ATOM 0 HD22 LEU A 12 -1.965 2.011 5.002 1.00 1.60 H new ATOM 0 HD23 LEU A 12 -2.586 2.591 3.439 1.00 1.60 H new ATOM 207 N LEU A 13 -1.676 -1.548 0.857 1.00 0.46 N ATOM 208 CA LEU A 13 -0.958 -2.659 0.182 1.00 0.56 C ATOM 209 C LEU A 13 0.187 -2.109 -0.658 1.00 0.72 C ATOM 210 O LEU A 13 1.298 -2.610 -0.606 1.00 1.31 O ATOM 211 CB LEU A 13 -1.994 -3.422 -0.669 1.00 0.57 C ATOM 212 CG LEU A 13 -1.828 -4.960 -0.671 1.00 0.58 C ATOM 213 CD1 LEU A 13 -0.716 -5.403 -1.622 1.00 1.04 C ATOM 214 CD2 LEU A 13 -1.538 -5.496 0.749 1.00 0.98 C ATOM 0 H LEU A 13 -2.678 -1.530 0.669 1.00 0.46 H new ATOM 0 HA LEU A 13 -0.510 -3.342 0.903 1.00 0.56 H new ATOM 0 HB2 LEU A 13 -2.992 -3.179 -0.304 1.00 0.57 H new ATOM 0 HB3 LEU A 13 -1.934 -3.063 -1.696 1.00 0.57 H new ATOM 0 HG LEU A 13 -2.772 -5.378 -1.020 1.00 0.58 H new ATOM 0 HD11 LEU A 13 -0.628 -6.489 -1.598 1.00 1.04 H new ATOM 0 HD12 LEU A 13 -0.954 -5.081 -2.636 1.00 1.04 H new ATOM 0 HD13 LEU A 13 0.228 -4.955 -1.312 1.00 1.04 H new ATOM 0 HD21 LEU A 13 -1.427 -6.580 0.713 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -0.618 -5.049 1.126 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -2.364 -5.238 1.411 1.00 0.98 H new ATOM 226 N LYS A 14 -0.101 -1.078 -1.417 1.00 0.52 N ATOM 227 CA LYS A 14 0.959 -0.471 -2.268 1.00 0.60 C ATOM 228 C LYS A 14 1.930 0.258 -1.336 1.00 0.63 C ATOM 229 O LYS A 14 3.124 0.233 -1.564 1.00 0.81 O ATOM 230 CB LYS A 14 0.309 0.502 -3.270 1.00 0.64 C ATOM 231 CG LYS A 14 1.393 1.223 -4.107 1.00 1.24 C ATOM 232 CD LYS A 14 0.765 2.057 -5.232 1.00 1.72 C ATOM 233 CE LYS A 14 0.136 1.145 -6.301 1.00 1.89 C ATOM 234 NZ LYS A 14 -0.408 1.955 -7.436 1.00 2.51 N ATOM 0 H LYS A 14 -1.018 -0.637 -1.481 1.00 0.52 H new ATOM 0 HA LYS A 14 1.498 -1.226 -2.840 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -0.365 -0.043 -3.930 1.00 0.64 H new ATOM 0 HB3 LYS A 14 -0.293 1.236 -2.735 1.00 0.64 H new ATOM 0 HG2 LYS A 14 1.986 1.869 -3.459 1.00 1.24 H new ATOM 0 HG3 LYS A 14 2.075 0.488 -4.534 1.00 1.24 H new ATOM 0 HD2 LYS A 14 0.004 2.719 -4.819 1.00 1.72 H new ATOM 0 HD3 LYS A 14 1.525 2.691 -5.689 1.00 1.72 H new ATOM 0 HE2 LYS A 14 0.883 0.444 -6.673 1.00 1.89 H new ATOM 0 HE3 LYS A 14 -0.663 0.552 -5.856 1.00 1.89 H new ATOM 0 HZ1 LYS A 14 -0.827 1.321 -8.145 1.00 2.51 H new ATOM 0 HZ2 LYS A 14 -1.137 2.606 -7.080 1.00 2.51 H new ATOM 0 HZ3 LYS A 14 0.362 2.502 -7.872 1.00 2.51 H new ATOM 248 N GLN A 15 1.388 0.887 -0.320 1.00 0.57 N ATOM 249 CA GLN A 15 2.206 1.634 0.681 1.00 0.63 C ATOM 250 C GLN A 15 3.270 0.680 1.250 1.00 0.54 C ATOM 251 O GLN A 15 4.417 1.049 1.407 1.00 0.50 O ATOM 252 CB GLN A 15 1.300 2.129 1.822 1.00 0.74 C ATOM 253 CG GLN A 15 1.934 3.304 2.598 1.00 0.89 C ATOM 254 CD GLN A 15 1.633 4.659 1.961 1.00 0.95 C ATOM 255 OE1 GLN A 15 0.782 4.726 0.969 1.00 1.36 O flip ATOM 256 NE2 GLN A 15 2.173 5.670 2.371 1.00 1.00 N flip ATOM 0 H GLN A 15 0.384 0.912 -0.141 1.00 0.57 H new ATOM 0 HA GLN A 15 2.684 2.492 0.208 1.00 0.63 H new ATOM 0 HB2 GLN A 15 0.340 2.442 1.412 1.00 0.74 H new ATOM 0 HB3 GLN A 15 1.101 1.307 2.509 1.00 0.74 H new ATOM 0 HG2 GLN A 15 1.565 3.299 3.623 1.00 0.89 H new ATOM 0 HG3 GLN A 15 3.014 3.162 2.647 1.00 0.89 H new ATOM 0 HE21 GLN A 15 2.836 5.616 3.144 1.00 1.00 H new ATOM 0 HE22 GLN A 15 1.962 6.571 1.941 1.00 1.00 H new ATOM 265 N LEU A 16 2.843 -0.522 1.555 1.00 0.56 N ATOM 266 CA LEU A 16 3.756 -1.563 2.111 1.00 0.54 C ATOM 267 C LEU A 16 4.923 -1.786 1.145 1.00 0.43 C ATOM 268 O LEU A 16 6.076 -1.834 1.542 1.00 0.46 O ATOM 269 CB LEU A 16 2.980 -2.887 2.308 1.00 0.64 C ATOM 270 CG LEU A 16 1.800 -2.756 3.305 1.00 0.91 C ATOM 271 CD1 LEU A 16 1.048 -4.086 3.368 1.00 1.35 C ATOM 272 CD2 LEU A 16 2.285 -2.369 4.701 1.00 1.28 C ATOM 0 H LEU A 16 1.877 -0.829 1.438 1.00 0.56 H new ATOM 0 HA LEU A 16 4.142 -1.229 3.074 1.00 0.54 H new ATOM 0 HB2 LEU A 16 2.598 -3.225 1.344 1.00 0.64 H new ATOM 0 HB3 LEU A 16 3.667 -3.654 2.665 1.00 0.64 H new ATOM 0 HG LEU A 16 1.138 -1.965 2.953 1.00 0.91 H new ATOM 0 HD11 LEU A 16 0.216 -4.001 4.068 1.00 1.35 H new ATOM 0 HD12 LEU A 16 0.665 -4.335 2.378 1.00 1.35 H new ATOM 0 HD13 LEU A 16 1.725 -4.871 3.703 1.00 1.35 H new ATOM 0 HD21 LEU A 16 1.431 -2.286 5.373 1.00 1.28 H new ATOM 0 HD22 LEU A 16 2.967 -3.133 5.074 1.00 1.28 H new ATOM 0 HD23 LEU A 16 2.803 -1.411 4.654 1.00 1.28 H new ATOM 284 N ARG A 17 4.587 -1.924 -0.117 1.00 0.43 N ATOM 285 CA ARG A 17 5.635 -2.137 -1.154 1.00 0.45 C ATOM 286 C ARG A 17 6.514 -0.885 -1.218 1.00 0.36 C ATOM 287 O ARG A 17 7.722 -0.994 -1.305 1.00 0.36 O ATOM 288 CB ARG A 17 4.998 -2.375 -2.534 1.00 0.68 C ATOM 289 CG ARG A 17 4.151 -3.658 -2.561 1.00 1.16 C ATOM 290 CD ARG A 17 3.718 -3.968 -4.014 1.00 1.67 C ATOM 291 NE ARG A 17 4.945 -4.141 -4.861 1.00 2.32 N ATOM 292 CZ ARG A 17 5.625 -5.262 -4.926 1.00 3.04 C ATOM 293 NH1 ARG A 17 5.226 -6.314 -4.263 1.00 3.36 N ATOM 294 NH2 ARG A 17 6.701 -5.290 -5.661 1.00 3.96 N ATOM 0 H ARG A 17 3.630 -1.898 -0.469 1.00 0.43 H new ATOM 0 HA ARG A 17 6.226 -3.014 -0.890 1.00 0.45 H new ATOM 0 HB2 ARG A 17 4.373 -1.522 -2.797 1.00 0.68 H new ATOM 0 HB3 ARG A 17 5.781 -2.441 -3.289 1.00 0.68 H new ATOM 0 HG2 ARG A 17 4.724 -4.492 -2.157 1.00 1.16 H new ATOM 0 HG3 ARG A 17 3.272 -3.538 -1.927 1.00 1.16 H new ATOM 0 HD2 ARG A 17 3.111 -4.873 -4.041 1.00 1.67 H new ATOM 0 HD3 ARG A 17 3.102 -3.158 -4.404 1.00 1.67 H new ATOM 0 HE ARG A 17 5.267 -3.347 -5.414 1.00 2.32 H new ATOM 0 HH11 ARG A 17 4.383 -6.267 -3.691 1.00 3.36 H new ATOM 0 HH12 ARG A 17 5.758 -7.183 -4.317 1.00 3.36 H new ATOM 0 HH21 ARG A 17 6.995 -4.455 -6.167 1.00 3.96 H new ATOM 0 HH22 ARG A 17 7.249 -6.147 -5.730 1.00 3.96 H new ATOM 308 N ILE A 18 5.888 0.265 -1.185 1.00 0.37 N ATOM 309 CA ILE A 18 6.632 1.562 -1.232 1.00 0.38 C ATOM 310 C ILE A 18 7.648 1.595 -0.088 1.00 0.28 C ATOM 311 O ILE A 18 8.794 1.952 -0.290 1.00 0.32 O ATOM 312 CB ILE A 18 5.626 2.743 -1.106 1.00 0.52 C ATOM 313 CG1 ILE A 18 4.769 2.814 -2.393 1.00 0.66 C ATOM 314 CG2 ILE A 18 6.388 4.070 -0.915 1.00 0.60 C ATOM 315 CD1 ILE A 18 3.685 3.908 -2.298 1.00 0.83 C ATOM 0 H ILE A 18 4.874 0.361 -1.126 1.00 0.37 H new ATOM 0 HA ILE A 18 7.161 1.658 -2.180 1.00 0.38 H new ATOM 0 HB ILE A 18 4.983 2.581 -0.241 1.00 0.52 H new ATOM 0 HG12 ILE A 18 5.414 3.014 -3.249 1.00 0.66 H new ATOM 0 HG13 ILE A 18 4.296 1.848 -2.569 1.00 0.66 H new ATOM 0 HG21 ILE A 18 5.675 4.890 -0.828 1.00 0.60 H new ATOM 0 HG22 ILE A 18 6.991 4.016 -0.009 1.00 0.60 H new ATOM 0 HG23 ILE A 18 7.037 4.244 -1.773 1.00 0.60 H new ATOM 0 HD11 ILE A 18 3.105 3.926 -3.221 1.00 0.83 H new ATOM 0 HD12 ILE A 18 3.024 3.694 -1.458 1.00 0.83 H new ATOM 0 HD13 ILE A 18 4.159 4.878 -2.148 1.00 0.83 H new ATOM 327 N MET A 19 7.202 1.231 1.088 1.00 0.29 N ATOM 328 CA MET A 19 8.107 1.210 2.270 1.00 0.37 C ATOM 329 C MET A 19 9.283 0.283 1.985 1.00 0.36 C ATOM 330 O MET A 19 10.416 0.648 2.232 1.00 0.46 O ATOM 331 CB MET A 19 7.328 0.722 3.509 1.00 0.57 C ATOM 332 CG MET A 19 6.335 1.783 4.008 1.00 1.08 C ATOM 333 SD MET A 19 7.079 3.260 4.746 1.00 2.26 S ATOM 334 CE MET A 19 7.509 4.210 3.268 1.00 2.74 C ATOM 0 H MET A 19 6.241 0.946 1.278 1.00 0.29 H new ATOM 0 HA MET A 19 8.483 2.214 2.466 1.00 0.37 H new ATOM 0 HB2 MET A 19 6.790 -0.194 3.264 1.00 0.57 H new ATOM 0 HB3 MET A 19 8.029 0.476 4.306 1.00 0.57 H new ATOM 0 HG2 MET A 19 5.709 2.092 3.171 1.00 1.08 H new ATOM 0 HG3 MET A 19 5.677 1.322 4.745 1.00 1.08 H new ATOM 0 HE1 MET A 19 8.583 4.142 3.092 1.00 2.74 H new ATOM 0 HE2 MET A 19 6.974 3.807 2.408 1.00 2.74 H new ATOM 0 HE3 MET A 19 7.230 5.254 3.412 1.00 2.74 H new ATOM 344 N ARG A 20 8.995 -0.895 1.482 1.00 0.38 N ATOM 345 CA ARG A 20 10.082 -1.864 1.163 1.00 0.56 C ATOM 346 C ARG A 20 10.982 -1.312 0.056 1.00 0.59 C ATOM 347 O ARG A 20 12.180 -1.502 0.092 1.00 0.78 O ATOM 348 CB ARG A 20 9.491 -3.207 0.690 1.00 0.66 C ATOM 349 CG ARG A 20 8.792 -3.956 1.840 1.00 1.10 C ATOM 350 CD ARG A 20 8.547 -5.417 1.407 1.00 1.64 C ATOM 351 NE ARG A 20 7.875 -6.153 2.527 1.00 2.22 N ATOM 352 CZ ARG A 20 8.517 -6.579 3.594 1.00 2.98 C ATOM 353 NH1 ARG A 20 9.793 -6.317 3.736 1.00 3.39 N ATOM 354 NH2 ARG A 20 7.856 -7.259 4.498 1.00 3.85 N ATOM 0 H ARG A 20 8.051 -1.224 1.280 1.00 0.38 H new ATOM 0 HA ARG A 20 10.665 -2.019 2.071 1.00 0.56 H new ATOM 0 HB2 ARG A 20 8.778 -3.028 -0.115 1.00 0.66 H new ATOM 0 HB3 ARG A 20 10.285 -3.830 0.279 1.00 0.66 H new ATOM 0 HG2 ARG A 20 9.408 -3.927 2.739 1.00 1.10 H new ATOM 0 HG3 ARG A 20 7.847 -3.472 2.086 1.00 1.10 H new ATOM 0 HD2 ARG A 20 7.925 -5.445 0.512 1.00 1.64 H new ATOM 0 HD3 ARG A 20 9.492 -5.898 1.154 1.00 1.64 H new ATOM 0 HE ARG A 20 6.873 -6.332 2.459 1.00 2.22 H new ATOM 0 HH11 ARG A 20 10.287 -5.784 3.020 1.00 3.39 H new ATOM 0 HH12 ARG A 20 10.292 -6.646 4.562 1.00 3.39 H new ATOM 0 HH21 ARG A 20 6.862 -7.449 4.368 1.00 3.85 H new ATOM 0 HH22 ARG A 20 8.335 -7.598 5.332 1.00 3.85 H new ATOM 368 N LEU A 21 10.384 -0.654 -0.897 1.00 0.49 N ATOM 369 CA LEU A 21 11.160 -0.069 -2.026 1.00 0.64 C ATOM 370 C LEU A 21 12.139 0.996 -1.512 1.00 0.72 C ATOM 371 O LEU A 21 13.273 1.061 -1.956 1.00 0.93 O ATOM 372 CB LEU A 21 10.165 0.549 -3.036 1.00 0.66 C ATOM 373 CG LEU A 21 10.873 1.109 -4.297 1.00 1.10 C ATOM 374 CD1 LEU A 21 11.625 0.002 -5.054 1.00 1.78 C ATOM 375 CD2 LEU A 21 9.820 1.732 -5.229 1.00 1.90 C ATOM 0 H LEU A 21 9.378 -0.495 -0.942 1.00 0.49 H new ATOM 0 HA LEU A 21 11.745 -0.848 -2.515 1.00 0.64 H new ATOM 0 HB2 LEU A 21 9.439 -0.207 -3.336 1.00 0.66 H new ATOM 0 HB3 LEU A 21 9.608 1.350 -2.550 1.00 0.66 H new ATOM 0 HG LEU A 21 11.597 1.860 -3.980 1.00 1.10 H new ATOM 0 HD11 LEU A 21 12.110 0.427 -5.933 1.00 1.78 H new ATOM 0 HD12 LEU A 21 12.378 -0.438 -4.401 1.00 1.78 H new ATOM 0 HD13 LEU A 21 10.920 -0.769 -5.366 1.00 1.78 H new ATOM 0 HD21 LEU A 21 10.310 2.128 -6.118 1.00 1.90 H new ATOM 0 HD22 LEU A 21 9.097 0.970 -5.522 1.00 1.90 H new ATOM 0 HD23 LEU A 21 9.305 2.539 -4.708 1.00 1.90 H new ATOM 387 N LEU A 22 11.660 1.804 -0.600 1.00 0.62 N ATOM 388 CA LEU A 22 12.517 2.878 -0.023 1.00 0.77 C ATOM 389 C LEU A 22 13.536 2.314 0.972 1.00 0.88 C ATOM 390 O LEU A 22 14.703 2.650 0.897 1.00 1.10 O ATOM 391 CB LEU A 22 11.632 3.920 0.699 1.00 0.76 C ATOM 392 CG LEU A 22 10.657 4.651 -0.255 1.00 1.00 C ATOM 393 CD1 LEU A 22 9.787 5.627 0.555 1.00 1.43 C ATOM 394 CD2 LEU A 22 11.426 5.436 -1.327 1.00 1.33 C ATOM 0 H LEU A 22 10.710 1.764 -0.231 1.00 0.62 H new ATOM 0 HA LEU A 22 13.060 3.345 -0.844 1.00 0.77 H new ATOM 0 HB2 LEU A 22 11.060 3.422 1.482 1.00 0.76 H new ATOM 0 HB3 LEU A 22 12.271 4.655 1.189 1.00 0.76 H new ATOM 0 HG LEU A 22 10.032 3.906 -0.747 1.00 1.00 H new ATOM 0 HD11 LEU A 22 9.099 6.143 -0.115 1.00 1.43 H new ATOM 0 HD12 LEU A 22 9.219 5.073 1.302 1.00 1.43 H new ATOM 0 HD13 LEU A 22 10.426 6.357 1.052 1.00 1.43 H new ATOM 0 HD21 LEU A 22 10.719 5.941 -1.985 1.00 1.33 H new ATOM 0 HD22 LEU A 22 12.067 6.176 -0.847 1.00 1.33 H new ATOM 0 HD23 LEU A 22 12.039 4.749 -1.911 1.00 1.33 H new ATOM 406 N THR A 23 13.084 1.478 1.874 1.00 0.81 N ATOM 407 CA THR A 23 14.024 0.894 2.877 1.00 1.02 C ATOM 408 C THR A 23 14.978 -0.118 2.254 1.00 1.23 C ATOM 409 O THR A 23 16.139 -0.157 2.613 1.00 1.86 O ATOM 410 CB THR A 23 13.245 0.189 4.025 1.00 1.02 C ATOM 411 OG1 THR A 23 12.332 -0.750 3.462 1.00 1.14 O ATOM 412 CG2 THR A 23 12.432 1.190 4.849 1.00 1.02 C ATOM 0 H THR A 23 12.113 1.177 1.958 1.00 0.81 H new ATOM 0 HA THR A 23 14.603 1.729 3.271 1.00 1.02 H new ATOM 0 HB THR A 23 13.975 -0.299 4.671 1.00 1.02 H new ATOM 0 HG1 THR A 23 11.563 -0.273 3.085 1.00 1.14 H new ATOM 0 HG21 THR A 23 11.901 0.663 5.642 1.00 1.02 H new ATOM 0 HG22 THR A 23 13.102 1.928 5.290 1.00 1.02 H new ATOM 0 HG23 THR A 23 11.713 1.694 4.203 1.00 1.02 H new ATOM 420 N ARG A 24 14.456 -0.898 1.343 1.00 1.49 N ATOM 421 CA ARG A 24 15.230 -1.950 0.627 1.00 1.71 C ATOM 422 C ARG A 24 15.806 -2.942 1.643 1.00 1.81 C ATOM 423 O ARG A 24 16.988 -3.232 1.639 1.00 2.14 O ATOM 424 CB ARG A 24 16.384 -1.311 -0.199 1.00 2.04 C ATOM 425 CG ARG A 24 15.832 -0.387 -1.303 1.00 2.31 C ATOM 426 CD ARG A 24 16.994 0.058 -2.218 1.00 2.49 C ATOM 427 NE ARG A 24 16.478 1.040 -3.221 1.00 2.92 N ATOM 428 CZ ARG A 24 17.229 1.543 -4.184 1.00 3.63 C ATOM 429 NH1 ARG A 24 18.456 1.115 -4.355 1.00 4.05 N ATOM 430 NH2 ARG A 24 16.720 2.470 -4.952 1.00 4.38 N ATOM 0 H ARG A 24 13.479 -0.843 1.056 1.00 1.49 H new ATOM 0 HA ARG A 24 14.563 -2.474 -0.057 1.00 1.71 H new ATOM 0 HB2 ARG A 24 17.037 -0.742 0.463 1.00 2.04 H new ATOM 0 HB3 ARG A 24 16.992 -2.096 -0.648 1.00 2.04 H new ATOM 0 HG2 ARG A 24 15.073 -0.909 -1.886 1.00 2.31 H new ATOM 0 HG3 ARG A 24 15.349 0.483 -0.858 1.00 2.31 H new ATOM 0 HD2 ARG A 24 17.789 0.509 -1.624 1.00 2.49 H new ATOM 0 HD3 ARG A 24 17.426 -0.805 -2.724 1.00 2.49 H new ATOM 0 HE ARG A 24 15.503 1.334 -3.159 1.00 2.92 H new ATOM 0 HH11 ARG A 24 18.834 0.391 -3.743 1.00 4.05 H new ATOM 0 HH12 ARG A 24 19.033 1.506 -5.100 1.00 4.05 H new ATOM 0 HH21 ARG A 24 15.763 2.789 -4.801 1.00 4.38 H new ATOM 0 HH22 ARG A 24 17.280 2.874 -5.703 1.00 4.38 H new ATOM 444 N LEU A 25 14.924 -3.432 2.477 1.00 1.70 N ATOM 445 CA LEU A 25 15.324 -4.408 3.523 1.00 1.94 C ATOM 446 C LEU A 25 15.389 -5.811 2.892 1.00 2.34 C ATOM 447 O LEU A 25 14.379 -6.204 2.318 1.00 2.75 O ATOM 448 CB LEU A 25 14.283 -4.426 4.662 1.00 2.24 C ATOM 449 CG LEU A 25 14.087 -3.055 5.335 1.00 2.53 C ATOM 450 CD1 LEU A 25 12.985 -3.156 6.399 1.00 3.18 C ATOM 451 CD2 LEU A 25 15.392 -2.592 6.001 1.00 2.94 C ATOM 452 OXT LEU A 25 16.444 -6.416 3.019 1.00 2.85 O ATOM 0 H LEU A 25 13.933 -3.191 2.474 1.00 1.70 H new ATOM 0 HA LEU A 25 16.295 -4.122 3.928 1.00 1.94 H new ATOM 0 HB2 LEU A 25 13.327 -4.767 4.265 1.00 2.24 H new ATOM 0 HB3 LEU A 25 14.592 -5.151 5.415 1.00 2.24 H new ATOM 0 HG LEU A 25 13.801 -2.331 4.572 1.00 2.53 H new ATOM 0 HD11 LEU A 25 12.848 -2.185 6.874 1.00 3.18 H new ATOM 0 HD12 LEU A 25 12.052 -3.465 5.928 1.00 3.18 H new ATOM 0 HD13 LEU A 25 13.272 -3.891 7.151 1.00 3.18 H new ATOM 0 HD21 LEU A 25 15.236 -1.621 6.472 1.00 2.94 H new ATOM 0 HD22 LEU A 25 15.692 -3.318 6.757 1.00 2.94 H new ATOM 0 HD23 LEU A 25 16.175 -2.508 5.247 1.00 2.94 H new TER 464 LEU A 25