USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 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 GLU N :NH3+ -173:sc= 0 (180deg=-0.0529) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.261 X(o=-0.26,f=-0.044) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -14.064 -1.891 -0.957 1.00 0.00 N ATOM 8 CA GLU A 1 -14.159 -0.460 -1.345 1.00 0.00 C ATOM 9 C GLU A 1 -12.892 0.377 -0.967 1.00 0.00 C ATOM 10 O GLU A 1 -11.748 -0.076 -1.081 1.00 0.00 O ATOM 11 CB GLU A 1 -15.513 0.076 -0.763 1.00 0.00 C ATOM 12 CG GLU A 1 -16.840 -0.570 -1.164 1.00 0.00 C ATOM 13 CD GLU A 1 -17.125 -0.624 -2.669 1.00 0.00 C ATOM 14 OE1 GLU A 1 -17.640 0.302 -3.295 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.738 -1.816 -3.228 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.880 -2.409 -1.340 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.186 -2.297 -1.339 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.059 -1.970 0.080 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.172 -0.353 -2.430 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.442 0.017 0.323 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.578 1.133 -1.022 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -16.861 -1.587 -0.772 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -17.650 -0.025 -0.679 1.00 0.00 H new ATOM 23 N SER A 2 -13.135 1.620 -0.524 1.00 0.00 N ATOM 24 CA SER A 2 -12.104 2.608 -0.107 1.00 0.00 C ATOM 25 C SER A 2 -11.079 2.096 0.919 1.00 0.00 C ATOM 26 O SER A 2 -9.881 2.331 0.763 1.00 0.00 O ATOM 27 CB SER A 2 -12.819 3.868 0.394 1.00 0.00 C ATOM 28 OG SER A 2 -11.936 4.981 0.464 1.00 0.00 O ATOM 0 H SER A 2 -14.083 1.986 -0.440 1.00 0.00 H new ATOM 0 HA SER A 2 -11.497 2.824 -0.986 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.650 4.104 -0.271 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.244 3.678 1.380 1.00 0.00 H new ATOM 0 HG SER A 2 -12.425 5.767 0.785 1.00 0.00 H new ATOM 34 N ALA A 3 -11.580 1.413 1.961 1.00 0.00 N ATOM 35 CA ALA A 3 -10.711 0.799 3.006 1.00 0.00 C ATOM 36 C ALA A 3 -9.993 -0.559 2.691 1.00 0.00 C ATOM 37 O ALA A 3 -9.453 -1.257 3.553 1.00 0.00 O ATOM 38 CB ALA A 3 -11.511 0.725 4.304 1.00 0.00 C ATOM 0 H ALA A 3 -12.578 1.266 2.112 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.851 1.465 3.074 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.896 0.279 5.085 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.809 1.729 4.606 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.400 0.114 4.149 1.00 0.00 H new ATOM 44 N LYS A 4 -10.021 -0.863 1.404 1.00 0.00 N ATOM 45 CA LYS A 4 -9.402 -2.012 0.711 1.00 0.00 C ATOM 46 C LYS A 4 -8.901 -1.633 -0.745 1.00 0.00 C ATOM 47 O LYS A 4 -8.718 -2.478 -1.624 1.00 0.00 O ATOM 48 CB LYS A 4 -10.353 -3.231 0.767 1.00 0.00 C ATOM 49 CG LYS A 4 -9.734 -4.628 0.539 1.00 0.00 C ATOM 50 CD LYS A 4 -8.770 -5.093 1.651 1.00 0.00 C ATOM 51 CE LYS A 4 -8.236 -6.517 1.414 1.00 0.00 C ATOM 52 NZ LYS A 4 -7.320 -6.937 2.490 1.00 0.00 N ATOM 0 H LYS A 4 -10.520 -0.265 0.746 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.491 -2.302 1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.840 -3.234 1.742 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.134 -3.083 0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.539 -5.357 0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.198 -4.623 -0.410 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.931 -4.400 1.713 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.284 -5.057 2.611 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.071 -7.214 1.353 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.717 -6.557 0.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.979 -7.901 2.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.511 -6.285 2.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.823 -6.922 3.400 1.00 0.00 H new ATOM 65 N HIS A 5 -8.695 -0.324 -0.947 1.00 0.00 N ATOM 66 CA HIS A 5 -8.174 0.356 -2.152 1.00 0.00 C ATOM 67 C HIS A 5 -7.049 1.296 -1.628 1.00 0.00 C ATOM 68 O HIS A 5 -5.964 1.303 -2.214 1.00 0.00 O ATOM 69 CB HIS A 5 -9.229 1.083 -3.023 1.00 0.00 C ATOM 70 CG HIS A 5 -10.163 0.187 -3.838 1.00 0.00 C ATOM 71 ND1 HIS A 5 -11.449 0.573 -4.210 1.00 0.00 N ATOM 72 CD2 HIS A 5 -9.840 -1.061 -4.405 1.00 0.00 C ATOM 73 CE1 HIS A 5 -11.796 -0.521 -4.963 1.00 0.00 C ATOM 74 NE2 HIS A 5 -10.904 -1.543 -5.142 1.00 0.00 N ATOM 0 H HIS A 5 -8.906 0.349 -0.210 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.800 -0.382 -2.862 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.838 1.711 -2.372 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.707 1.749 -3.710 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.895 -1.569 -4.281 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.775 -0.575 -5.415 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.998 -2.412 -5.669 1.00 0.00 H new ATOM 82 N MET A 6 -7.295 2.113 -0.569 1.00 0.00 N ATOM 83 CA MET A 6 -6.292 2.991 0.066 1.00 0.00 C ATOM 84 C MET A 6 -5.376 2.036 0.866 1.00 0.00 C ATOM 85 O MET A 6 -4.174 2.101 0.653 1.00 0.00 O ATOM 86 CB MET A 6 -6.903 4.133 0.920 1.00 0.00 C ATOM 87 CG MET A 6 -8.043 4.916 0.242 1.00 0.00 C ATOM 88 SD MET A 6 -7.949 6.686 0.623 1.00 0.00 S ATOM 89 CE MET A 6 -6.752 7.258 -0.602 1.00 0.00 C ATOM 0 H MET A 6 -8.214 2.176 -0.130 1.00 0.00 H new ATOM 0 HA MET A 6 -5.728 3.549 -0.682 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.278 3.709 1.851 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.110 4.832 1.185 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.994 4.772 -0.837 1.00 0.00 H new ATOM 0 HG3 MET A 6 -9.004 4.522 0.573 1.00 0.00 H new ATOM 0 HE1 MET A 6 -6.596 8.330 -0.485 1.00 0.00 H new ATOM 0 HE2 MET A 6 -5.806 6.736 -0.458 1.00 0.00 H new ATOM 0 HE3 MET A 6 -7.130 7.053 -1.604 1.00 0.00 H new ATOM 99 N PHE A 7 -5.916 1.151 1.735 1.00 0.00 N ATOM 100 CA PHE A 7 -5.135 0.144 2.493 1.00 0.00 C ATOM 101 C PHE A 7 -4.397 -0.854 1.547 1.00 0.00 C ATOM 102 O PHE A 7 -3.301 -1.299 1.891 1.00 0.00 O ATOM 103 CB PHE A 7 -6.090 -0.594 3.457 1.00 0.00 C ATOM 104 CG PHE A 7 -6.278 0.095 4.809 1.00 0.00 C ATOM 105 CD1 PHE A 7 -7.292 1.042 4.981 1.00 0.00 C ATOM 106 CD2 PHE A 7 -5.418 -0.195 5.872 1.00 0.00 C ATOM 107 CE1 PHE A 7 -7.445 1.692 6.199 1.00 0.00 C ATOM 108 CE2 PHE A 7 -5.571 0.457 7.091 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.585 1.401 7.257 1.00 0.00 C ATOM 0 H PHE A 7 -6.916 1.115 1.932 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.357 0.651 3.064 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.063 -0.697 2.977 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.709 -1.601 3.626 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.960 1.269 4.163 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.633 -0.927 5.747 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.230 2.423 6.326 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.904 0.232 7.910 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.704 1.906 8.204 1.00 0.00 H new ATOM 119 N ASP A 8 -4.998 -1.205 0.382 1.00 0.00 N ATOM 120 CA ASP A 8 -4.358 -2.100 -0.630 1.00 0.00 C ATOM 121 C ASP A 8 -3.092 -1.390 -1.212 1.00 0.00 C ATOM 122 O ASP A 8 -2.019 -1.996 -1.267 1.00 0.00 O ATOM 123 CB ASP A 8 -5.381 -2.427 -1.742 1.00 0.00 C ATOM 124 CG ASP A 8 -4.978 -3.567 -2.687 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.423 -3.383 -3.770 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.303 -4.800 -2.183 1.00 0.00 O ATOM 0 H ASP A 8 -5.928 -0.883 0.115 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.046 -3.037 -0.168 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.332 -2.683 -1.275 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.549 -1.528 -2.335 1.00 0.00 H new ATOM 132 N ARG A 9 -3.254 -0.105 -1.626 1.00 0.00 N ATOM 133 CA ARG A 9 -2.153 0.744 -2.146 1.00 0.00 C ATOM 134 C ARG A 9 -1.102 0.979 -1.043 1.00 0.00 C ATOM 135 O ARG A 9 0.048 0.583 -1.225 1.00 0.00 O ATOM 136 CB ARG A 9 -2.664 2.080 -2.731 1.00 0.00 C ATOM 137 CG ARG A 9 -3.380 1.950 -4.094 1.00 0.00 C ATOM 138 CD ARG A 9 -4.031 3.267 -4.558 1.00 0.00 C ATOM 139 NE ARG A 9 -4.707 3.095 -5.866 1.00 0.00 N ATOM 140 CZ ARG A 9 -5.373 4.068 -6.517 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.504 5.313 -6.062 1.00 0.00 N ATOM 142 NH2 ARG A 9 -5.929 3.771 -7.677 1.00 0.00 N ATOM 0 H ARG A 9 -4.156 0.371 -1.608 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.684 0.209 -2.972 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.349 2.536 -2.017 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.820 2.760 -2.842 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.662 1.621 -4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.145 1.177 -4.024 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.753 3.602 -3.813 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.271 4.044 -4.637 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.665 2.175 -6.304 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.086 5.577 -5.170 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.022 6.003 -6.606 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.847 2.827 -8.055 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -6.440 4.485 -8.195 1.00 0.00 H new ATOM 155 N ILE A 10 -1.496 1.558 0.108 1.00 0.00 N ATOM 156 CA ILE A 10 -0.609 1.794 1.295 1.00 0.00 C ATOM 157 C ILE A 10 0.248 0.539 1.677 1.00 0.00 C ATOM 158 O ILE A 10 1.444 0.662 1.957 1.00 0.00 O ATOM 159 CB ILE A 10 -1.547 2.346 2.413 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.979 3.803 2.094 1.00 0.00 C ATOM 161 CG2 ILE A 10 -1.048 2.211 3.862 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.217 4.289 2.842 1.00 0.00 C ATOM 0 H ILE A 10 -2.451 1.885 0.255 1.00 0.00 H new ATOM 0 HA ILE A 10 0.172 2.526 1.090 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.411 1.683 2.386 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.149 4.471 2.325 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.165 3.884 1.023 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.789 2.631 4.542 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.895 1.158 4.098 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.106 2.748 3.974 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.438 5.316 2.552 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.066 3.651 2.594 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.033 4.247 3.916 1.00 0.00 H new ATOM 174 N GLY A 11 -0.403 -0.640 1.663 1.00 0.00 N ATOM 175 CA GLY A 11 0.237 -1.946 1.927 1.00 0.00 C ATOM 176 C GLY A 11 1.401 -2.356 0.985 1.00 0.00 C ATOM 177 O GLY A 11 2.181 -3.238 1.344 1.00 0.00 O ATOM 0 H GLY A 11 -1.401 -0.715 1.466 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.613 -1.940 2.950 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.531 -2.718 1.875 1.00 0.00 H new ATOM 181 N LYS A 12 1.432 -1.790 -0.236 1.00 0.00 N ATOM 182 CA LYS A 12 2.495 -1.996 -1.248 1.00 0.00 C ATOM 183 C LYS A 12 2.815 -0.666 -2.026 1.00 0.00 C ATOM 184 O LYS A 12 2.950 -0.635 -3.252 1.00 0.00 O ATOM 185 CB LYS A 12 2.204 -3.252 -2.118 1.00 0.00 C ATOM 186 CG LYS A 12 3.427 -3.799 -2.886 1.00 0.00 C ATOM 187 CD LYS A 12 3.127 -5.086 -3.677 1.00 0.00 C ATOM 188 CE LYS A 12 4.359 -5.604 -4.443 1.00 0.00 C ATOM 189 NZ LYS A 12 4.050 -6.834 -5.193 1.00 0.00 N ATOM 0 H LYS A 12 0.699 -1.158 -0.559 1.00 0.00 H new ATOM 0 HA LYS A 12 3.435 -2.233 -0.750 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.813 -4.040 -1.475 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.421 -3.007 -2.835 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.786 -3.034 -3.574 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.233 -3.996 -2.179 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.778 -5.858 -2.991 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.318 -4.896 -4.382 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.711 -4.835 -5.131 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.170 -5.798 -3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.901 -7.156 -5.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.738 -7.574 -4.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.293 -6.641 -5.879 1.00 0.00 H new ATOM 202 N ASP A 13 2.973 0.432 -1.258 1.00 0.00 N ATOM 203 CA ASP A 13 3.333 1.790 -1.729 1.00 0.00 C ATOM 204 C ASP A 13 4.367 2.223 -0.706 1.00 0.00 C ATOM 205 O ASP A 13 5.500 2.478 -1.114 1.00 0.00 O ATOM 206 CB ASP A 13 2.149 2.740 -1.906 1.00 0.00 C ATOM 207 CG ASP A 13 2.419 3.969 -2.779 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.202 3.999 -3.990 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.928 5.018 -2.057 1.00 0.00 O ATOM 0 H ASP A 13 2.848 0.397 -0.246 1.00 0.00 H new ATOM 0 HA ASP A 13 3.724 1.801 -2.747 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.319 2.182 -2.340 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.826 3.078 -0.922 1.00 0.00 H new ATOM 215 N VAL A 14 3.977 2.410 0.574 1.00 0.00 N ATOM 216 CA VAL A 14 4.975 2.744 1.631 1.00 0.00 C ATOM 217 C VAL A 14 5.308 1.485 2.514 1.00 0.00 C ATOM 218 O VAL A 14 5.405 1.450 3.743 1.00 0.00 O ATOM 219 CB VAL A 14 4.690 4.056 2.372 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.656 5.220 1.370 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.415 3.996 3.232 1.00 0.00 C ATOM 0 H VAL A 14 3.013 2.340 0.900 1.00 0.00 H new ATOM 0 HA VAL A 14 5.916 2.991 1.140 1.00 0.00 H new ATOM 0 HB VAL A 14 5.504 4.223 3.078 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.453 6.151 1.900 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.619 5.293 0.864 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.872 5.044 0.634 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.267 4.954 3.731 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.556 3.782 2.595 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.517 3.209 3.980 1.00 0.00 H new ATOM 231 N TYR A 15 5.546 0.482 1.688 1.00 0.00 N ATOM 232 CA TYR A 15 5.955 -0.896 1.955 1.00 0.00 C ATOM 233 C TYR A 15 6.896 -1.200 0.756 1.00 0.00 C ATOM 234 O TYR A 15 7.970 -1.760 0.989 1.00 0.00 O ATOM 235 CB TYR A 15 4.798 -1.882 2.180 1.00 0.00 C ATOM 236 CG TYR A 15 5.272 -3.325 2.417 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.783 -3.694 3.664 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.305 -4.242 1.360 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.309 -4.968 3.858 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.832 -5.516 1.555 1.00 0.00 C ATOM 241 CZ TYR A 15 6.331 -5.882 2.805 1.00 0.00 C ATOM 242 OH TYR A 15 6.865 -7.132 2.992 1.00 0.00 O ATOM 0 H TYR A 15 5.445 0.629 0.684 1.00 0.00 H new ATOM 0 HA TYR A 15 6.461 -1.021 2.912 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.210 -1.554 3.037 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.137 -1.861 1.314 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.770 -2.988 4.481 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.921 -3.961 0.391 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.700 -5.249 4.825 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.854 -6.221 0.738 1.00 0.00 H new ATOM 0 HH TYR A 15 6.800 -7.643 2.158 1.00 0.00 H new ATOM 252 N ASP A 16 6.492 -0.920 -0.514 1.00 0.00 N ATOM 253 CA ASP A 16 7.382 -1.120 -1.675 1.00 0.00 C ATOM 254 C ASP A 16 8.447 0.013 -1.719 1.00 0.00 C ATOM 255 O ASP A 16 9.590 -0.293 -2.069 1.00 0.00 O ATOM 256 CB ASP A 16 6.586 -1.365 -2.963 1.00 0.00 C ATOM 257 CG ASP A 16 7.391 -1.949 -4.130 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.515 -3.158 -4.328 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.949 -0.974 -4.917 1.00 0.00 O ATOM 0 H ASP A 16 5.567 -0.560 -0.750 1.00 0.00 H new ATOM 0 HA ASP A 16 7.954 -2.042 -1.568 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.761 -2.041 -2.738 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.146 -0.421 -3.284 1.00 0.00 H new ATOM 265 N LYS A 17 8.114 1.286 -1.383 1.00 0.00 N ATOM 266 CA LYS A 17 9.110 2.380 -1.336 1.00 0.00 C ATOM 267 C LYS A 17 10.120 2.164 -0.142 1.00 0.00 C ATOM 268 O LYS A 17 11.249 2.654 -0.234 1.00 0.00 O ATOM 269 CB LYS A 17 8.378 3.748 -1.279 1.00 0.00 C ATOM 270 CG LYS A 17 9.277 4.989 -1.472 1.00 0.00 C ATOM 271 CD LYS A 17 8.481 6.313 -1.456 1.00 0.00 C ATOM 272 CE LYS A 17 9.337 7.587 -1.606 1.00 0.00 C ATOM 273 NZ LYS A 17 9.905 7.755 -2.958 1.00 0.00 N ATOM 0 H LYS A 17 7.166 1.576 -1.142 1.00 0.00 H new ATOM 0 HA LYS A 17 9.712 2.374 -2.245 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.603 3.759 -2.046 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.874 3.832 -0.316 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.029 5.013 -0.684 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.810 4.902 -2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.747 6.289 -2.262 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.925 6.374 -0.521 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.726 8.457 -1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.149 7.558 -0.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 10.468 8.629 -2.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.513 6.942 -3.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.134 7.813 -3.654 1.00 0.00 H new ATOM 286 N VAL A 18 9.734 1.438 0.948 1.00 0.00 N ATOM 287 CA VAL A 18 10.608 1.131 2.098 1.00 0.00 C ATOM 288 C VAL A 18 11.561 -0.048 1.784 1.00 0.00 C ATOM 289 O VAL A 18 12.778 0.079 1.954 1.00 0.00 O ATOM 290 CB VAL A 18 9.852 1.011 3.458 1.00 0.00 C ATOM 291 CG1 VAL A 18 8.786 2.101 3.713 1.00 0.00 C ATOM 292 CG2 VAL A 18 9.278 -0.358 3.866 1.00 0.00 C ATOM 0 H VAL A 18 8.796 1.050 1.044 1.00 0.00 H new ATOM 0 HA VAL A 18 11.245 2.002 2.250 1.00 0.00 H new ATOM 0 HB VAL A 18 10.709 1.170 4.113 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.317 1.932 4.682 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.260 3.082 3.706 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.028 2.059 2.931 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.785 -0.272 4.834 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.556 -0.687 3.119 1.00 0.00 H new ATOM 0 HG23 VAL A 18 10.087 -1.086 3.934 1.00 0.00 H new ATOM 302 N LYS A 19 10.987 -1.180 1.332 1.00 0.00 N ATOM 303 CA LYS A 19 11.760 -2.385 0.924 1.00 0.00 C ATOM 304 C LYS A 19 12.760 -2.122 -0.271 1.00 0.00 C ATOM 305 O LYS A 19 13.687 -2.911 -0.474 1.00 0.00 O ATOM 306 CB LYS A 19 10.739 -3.519 0.619 1.00 0.00 C ATOM 307 CG LYS A 19 11.296 -4.941 0.372 1.00 0.00 C ATOM 308 CD LYS A 19 12.004 -5.584 1.582 1.00 0.00 C ATOM 309 CE LYS A 19 12.475 -7.022 1.298 1.00 0.00 C ATOM 310 NZ LYS A 19 13.147 -7.612 2.469 1.00 0.00 N ATOM 0 H LYS A 19 9.978 -1.292 1.237 1.00 0.00 H new ATOM 0 HA LYS A 19 12.415 -2.683 1.743 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.039 -3.573 1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.165 -3.226 -0.260 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.474 -5.588 0.065 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.998 -4.900 -0.461 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.862 -4.973 1.862 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.325 -5.590 2.434 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.620 -7.638 1.020 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.157 -7.021 0.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.451 -8.580 2.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.977 -7.038 2.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.487 -7.635 3.273 1.00 0.00 H new