USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 194 hydrogens (2 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 LYS N :NH3+ -151:sc= -0.0308 (180deg=-0.591) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -128:sc= 0.956 (180deg=-0.479) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00564) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.232 -4.997 -13.384 1.00 0.00 N ATOM 2 CA LYS A 1 16.874 -3.550 -13.474 1.00 0.00 C ATOM 3 C LYS A 1 17.214 -2.839 -12.159 1.00 0.00 C ATOM 4 O LYS A 1 18.314 -2.357 -11.970 1.00 0.00 O ATOM 5 CB LYS A 1 15.365 -3.528 -13.728 1.00 0.00 C ATOM 6 CG LYS A 1 15.065 -4.164 -15.088 1.00 0.00 C ATOM 7 CD LYS A 1 14.138 -5.367 -14.896 1.00 0.00 C ATOM 8 CE LYS A 1 12.681 -4.898 -14.915 1.00 0.00 C ATOM 9 NZ LYS A 1 12.077 -5.560 -16.105 1.00 0.00 N ATOM 0 H1 LYS A 1 17.472 -5.355 -14.331 1.00 0.00 H new ATOM 0 H2 LYS A 1 18.050 -5.114 -12.752 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.424 -5.532 -13.007 1.00 0.00 H new ATOM 0 HA LYS A 1 17.424 -3.036 -14.262 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.845 -4.071 -12.939 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.997 -2.502 -13.706 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.598 -3.433 -15.748 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.992 -4.479 -15.567 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.306 -6.099 -15.686 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.359 -5.863 -13.951 1.00 0.00 H new ATOM 0 HE2 LYS A 1 12.163 -5.183 -13.999 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.617 -3.813 -14.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.077 -5.286 -16.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.586 -5.264 -16.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.146 -6.592 -16.000 1.00 0.00 H new ATOM 25 N ALA A 2 16.282 -2.771 -11.249 1.00 0.00 N ATOM 26 CA ALA A 2 16.556 -2.092 -9.949 1.00 0.00 C ATOM 27 C ALA A 2 15.870 -2.844 -8.807 1.00 0.00 C ATOM 28 O ALA A 2 15.477 -3.984 -8.948 1.00 0.00 O ATOM 29 CB ALA A 2 15.967 -0.689 -10.104 1.00 0.00 C ATOM 0 H ALA A 2 15.343 -3.156 -11.348 1.00 0.00 H new ATOM 0 HA ALA A 2 17.620 -2.061 -9.713 1.00 0.00 H new ATOM 0 HB1 ALA A 2 16.128 -0.123 -9.186 1.00 0.00 H new ATOM 0 HB2 ALA A 2 16.455 -0.179 -10.935 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.898 -0.763 -10.302 1.00 0.00 H new ATOM 35 N LYS A 3 15.721 -2.211 -7.678 1.00 0.00 N ATOM 36 CA LYS A 3 15.055 -2.889 -6.529 1.00 0.00 C ATOM 37 C LYS A 3 13.994 -1.972 -5.921 1.00 0.00 C ATOM 38 O LYS A 3 14.297 -1.036 -5.208 1.00 0.00 O ATOM 39 CB LYS A 3 16.166 -3.171 -5.516 1.00 0.00 C ATOM 40 CG LYS A 3 16.796 -1.855 -5.059 1.00 0.00 C ATOM 41 CD LYS A 3 18.278 -2.082 -4.757 1.00 0.00 C ATOM 42 CE LYS A 3 18.475 -2.256 -3.249 1.00 0.00 C ATOM 43 NZ LYS A 3 19.522 -3.309 -3.117 1.00 0.00 N ATOM 0 H LYS A 3 16.030 -1.256 -7.500 1.00 0.00 H new ATOM 0 HA LYS A 3 14.551 -3.806 -6.834 1.00 0.00 H new ATOM 0 HB2 LYS A 3 15.761 -3.708 -4.658 1.00 0.00 H new ATOM 0 HB3 LYS A 3 16.925 -3.812 -5.964 1.00 0.00 H new ATOM 0 HG2 LYS A 3 16.683 -1.096 -5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 3 16.285 -1.483 -4.171 1.00 0.00 H new ATOM 0 HD2 LYS A 3 18.636 -2.966 -5.285 1.00 0.00 H new ATOM 0 HD3 LYS A 3 18.866 -1.237 -5.115 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.792 -1.323 -2.782 1.00 0.00 H new ATOM 0 HE3 LYS A 3 17.548 -2.558 -2.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 19.713 -3.485 -2.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 19.190 -4.187 -3.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 20.395 -2.991 -3.584 1.00 0.00 H new ATOM 57 N LEU A 4 12.753 -2.239 -6.205 1.00 0.00 N ATOM 58 CA LEU A 4 11.656 -1.393 -5.657 1.00 0.00 C ATOM 59 C LEU A 4 10.582 -2.297 -5.047 1.00 0.00 C ATOM 60 O LEU A 4 9.437 -1.921 -4.911 1.00 0.00 O ATOM 61 CB LEU A 4 11.097 -0.629 -6.865 1.00 0.00 C ATOM 62 CG LEU A 4 12.237 -0.234 -7.812 1.00 0.00 C ATOM 63 CD1 LEU A 4 11.657 0.379 -9.086 1.00 0.00 C ATOM 64 CD2 LEU A 4 13.143 0.788 -7.122 1.00 0.00 C ATOM 0 H LEU A 4 12.447 -3.011 -6.797 1.00 0.00 H new ATOM 0 HA LEU A 4 11.996 -0.712 -4.877 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.373 -1.249 -7.394 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.568 0.263 -6.528 1.00 0.00 H new ATOM 0 HG LEU A 4 12.817 -1.121 -8.068 1.00 0.00 H new ATOM 0 HD11 LEU A 4 12.469 0.659 -9.757 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.013 -0.349 -9.579 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.075 1.265 -8.831 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.953 1.069 -7.795 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.562 1.674 -6.864 1.00 0.00 H new ATOM 0 HD23 LEU A 4 13.560 0.351 -6.215 1.00 0.00 H new ATOM 76 N PHE A 5 10.955 -3.495 -4.689 1.00 0.00 N ATOM 77 CA PHE A 5 9.972 -4.448 -4.098 1.00 0.00 C ATOM 78 C PHE A 5 9.716 -4.110 -2.624 1.00 0.00 C ATOM 79 O PHE A 5 10.450 -4.519 -1.746 1.00 0.00 O ATOM 80 CB PHE A 5 10.650 -5.815 -4.236 1.00 0.00 C ATOM 81 CG PHE A 5 9.656 -6.934 -4.002 1.00 0.00 C ATOM 82 CD1 PHE A 5 8.295 -6.758 -4.292 1.00 0.00 C ATOM 83 CD2 PHE A 5 10.109 -8.160 -3.496 1.00 0.00 C ATOM 84 CE1 PHE A 5 7.393 -7.806 -4.074 1.00 0.00 C ATOM 85 CE2 PHE A 5 9.205 -9.206 -3.281 1.00 0.00 C ATOM 86 CZ PHE A 5 7.847 -9.029 -3.569 1.00 0.00 C ATOM 0 H PHE A 5 11.904 -3.857 -4.781 1.00 0.00 H new ATOM 0 HA PHE A 5 9.001 -4.414 -4.591 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.085 -5.911 -5.231 1.00 0.00 H new ATOM 0 HB3 PHE A 5 11.469 -5.894 -3.521 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.943 -5.815 -4.683 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.157 -8.297 -3.272 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.345 -7.670 -4.296 1.00 0.00 H new ATOM 0 HE2 PHE A 5 9.555 -10.151 -2.892 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.150 -9.836 -3.401 1.00 0.00 H new ATOM 96 N LYS A 6 8.676 -3.366 -2.347 1.00 0.00 N ATOM 97 CA LYS A 6 8.368 -3.002 -0.931 1.00 0.00 C ATOM 98 C LYS A 6 6.925 -2.498 -0.816 1.00 0.00 C ATOM 99 O LYS A 6 6.227 -2.792 0.135 1.00 0.00 O ATOM 100 CB LYS A 6 9.356 -1.887 -0.579 1.00 0.00 C ATOM 101 CG LYS A 6 9.252 -0.758 -1.608 1.00 0.00 C ATOM 102 CD LYS A 6 10.490 0.137 -1.507 1.00 0.00 C ATOM 103 CE LYS A 6 10.056 1.601 -1.376 1.00 0.00 C ATOM 104 NZ LYS A 6 10.962 2.183 -0.344 1.00 0.00 N ATOM 0 H LYS A 6 8.027 -2.995 -3.040 1.00 0.00 H new ATOM 0 HA LYS A 6 8.462 -3.854 -0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.144 -1.503 0.419 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.372 -2.281 -0.560 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.171 -1.173 -2.613 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.350 -0.172 -1.431 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.092 -0.153 -0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 6 11.116 0.010 -2.390 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.151 2.127 -2.326 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.012 1.677 -1.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.725 3.185 -0.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.845 1.667 0.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.949 2.103 -0.663 1.00 0.00 H new ATOM 118 N LYS A 7 6.478 -1.741 -1.779 1.00 0.00 N ATOM 119 CA LYS A 7 5.084 -1.213 -1.737 1.00 0.00 C ATOM 120 C LYS A 7 4.824 -0.352 -2.974 1.00 0.00 C ATOM 121 O LYS A 7 5.175 0.810 -3.016 1.00 0.00 O ATOM 122 CB LYS A 7 5.014 -0.361 -0.469 1.00 0.00 C ATOM 123 CG LYS A 7 6.121 0.694 -0.500 1.00 0.00 C ATOM 124 CD LYS A 7 5.518 2.072 -0.216 1.00 0.00 C ATOM 125 CE LYS A 7 6.582 3.150 -0.437 1.00 0.00 C ATOM 126 NZ LYS A 7 6.810 3.751 0.907 1.00 0.00 N ATOM 0 H LYS A 7 7.020 -1.464 -2.597 1.00 0.00 H new ATOM 0 HA LYS A 7 4.338 -2.008 -1.729 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.039 0.122 -0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.124 -0.993 0.413 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.884 0.459 0.242 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.612 0.693 -1.473 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.664 2.249 -0.870 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.149 2.115 0.809 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.500 2.721 -0.838 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.242 3.899 -1.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.528 4.500 0.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.921 4.158 1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.140 3.016 1.564 1.00 0.00 H new ATOM 140 N ILE A 8 4.224 -0.912 -3.988 1.00 0.00 N ATOM 141 CA ILE A 8 3.963 -0.118 -5.221 1.00 0.00 C ATOM 142 C ILE A 8 2.502 -0.247 -5.659 1.00 0.00 C ATOM 143 O ILE A 8 1.738 0.696 -5.583 1.00 0.00 O ATOM 144 CB ILE A 8 4.887 -0.715 -6.279 1.00 0.00 C ATOM 145 CG1 ILE A 8 6.297 -0.865 -5.694 1.00 0.00 C ATOM 146 CG2 ILE A 8 4.919 0.216 -7.493 1.00 0.00 C ATOM 147 CD1 ILE A 8 7.330 -0.928 -6.825 1.00 0.00 C ATOM 0 H ILE A 8 3.905 -1.880 -4.016 1.00 0.00 H new ATOM 0 HA ILE A 8 4.146 0.945 -5.061 1.00 0.00 H new ATOM 0 HB ILE A 8 4.523 -1.696 -6.585 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.518 -0.025 -5.035 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.354 -1.769 -5.088 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.577 -0.202 -8.255 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.913 0.319 -7.899 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.290 1.195 -7.191 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.328 -1.034 -6.400 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.115 -1.783 -7.467 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.282 -0.012 -7.413 1.00 0.00 H new ATOM 159 N GLY A 9 2.110 -1.398 -6.132 1.00 0.00 N ATOM 160 CA GLY A 9 0.702 -1.572 -6.590 1.00 0.00 C ATOM 161 C GLY A 9 -0.026 -2.554 -5.674 1.00 0.00 C ATOM 162 O GLY A 9 -1.223 -2.740 -5.773 1.00 0.00 O ATOM 0 H GLY A 9 2.702 -2.224 -6.221 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.188 -0.611 -6.588 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.687 -1.939 -7.616 1.00 0.00 H new ATOM 166 N ILE A 10 0.682 -3.181 -4.779 1.00 0.00 N ATOM 167 CA ILE A 10 0.025 -4.149 -3.855 1.00 0.00 C ATOM 168 C ILE A 10 -0.320 -3.458 -2.534 1.00 0.00 C ATOM 169 O ILE A 10 -0.935 -4.038 -1.661 1.00 0.00 O ATOM 170 CB ILE A 10 1.062 -5.250 -3.636 1.00 0.00 C ATOM 171 CG1 ILE A 10 1.518 -5.804 -4.989 1.00 0.00 C ATOM 172 CG2 ILE A 10 0.446 -6.377 -2.806 1.00 0.00 C ATOM 173 CD1 ILE A 10 2.301 -7.103 -4.776 1.00 0.00 C ATOM 0 H ILE A 10 1.687 -3.066 -4.646 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.907 -4.546 -4.258 1.00 0.00 H new ATOM 0 HB ILE A 10 1.920 -4.836 -3.106 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.654 -5.989 -5.627 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.142 -5.072 -5.501 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.187 -7.161 -2.651 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.125 -5.985 -1.841 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.414 -6.789 -3.334 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.624 -7.495 -5.740 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.174 -6.904 -4.154 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.663 -7.836 -4.282 1.00 0.00 H new ATOM 185 N GLY A 11 0.074 -2.225 -2.382 1.00 0.00 N ATOM 186 CA GLY A 11 -0.228 -1.496 -1.117 1.00 0.00 C ATOM 187 C GLY A 11 -1.424 -0.564 -1.323 1.00 0.00 C ATOM 188 O GLY A 11 -1.975 -0.028 -0.383 1.00 0.00 O ATOM 0 H GLY A 11 0.592 -1.690 -3.079 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.444 -2.208 -0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.642 -0.920 -0.803 1.00 0.00 H new ATOM 192 N LYS A 12 -1.828 -0.368 -2.546 1.00 0.00 N ATOM 193 CA LYS A 12 -2.991 0.529 -2.816 1.00 0.00 C ATOM 194 C LYS A 12 -4.305 -0.263 -2.700 1.00 0.00 C ATOM 195 O LYS A 12 -5.380 0.262 -2.916 1.00 0.00 O ATOM 196 CB LYS A 12 -2.747 1.054 -4.246 1.00 0.00 C ATOM 197 CG LYS A 12 -3.853 0.593 -5.210 1.00 0.00 C ATOM 198 CD LYS A 12 -3.446 0.914 -6.650 1.00 0.00 C ATOM 199 CE LYS A 12 -2.321 -0.026 -7.089 1.00 0.00 C ATOM 200 NZ LYS A 12 -2.999 -1.312 -7.420 1.00 0.00 N ATOM 0 H LYS A 12 -1.404 -0.789 -3.373 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.079 1.351 -2.105 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.705 2.143 -4.233 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.780 0.702 -4.604 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.022 -0.478 -5.100 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.792 1.091 -4.967 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.304 0.805 -7.314 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.116 1.950 -6.723 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.788 0.373 -7.952 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.586 -0.160 -6.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.535 -2.090 -6.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.999 -1.260 -7.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.937 -1.484 -8.444 1.00 0.00 H new ATOM 214 N PHE A 13 -4.218 -1.523 -2.376 1.00 0.00 N ATOM 215 CA PHE A 13 -5.447 -2.360 -2.262 1.00 0.00 C ATOM 216 C PHE A 13 -6.399 -1.798 -1.199 1.00 0.00 C ATOM 217 O PHE A 13 -7.068 -0.807 -1.418 1.00 0.00 O ATOM 218 CB PHE A 13 -4.933 -3.748 -1.876 1.00 0.00 C ATOM 219 CG PHE A 13 -6.083 -4.723 -1.822 1.00 0.00 C ATOM 220 CD1 PHE A 13 -7.165 -4.582 -2.699 1.00 0.00 C ATOM 221 CD2 PHE A 13 -6.064 -5.774 -0.898 1.00 0.00 C ATOM 222 CE1 PHE A 13 -8.228 -5.491 -2.652 1.00 0.00 C ATOM 223 CE2 PHE A 13 -7.127 -6.683 -0.849 1.00 0.00 C ATOM 224 CZ PHE A 13 -8.209 -6.541 -1.727 1.00 0.00 C ATOM 0 H PHE A 13 -3.344 -2.012 -2.184 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.022 -2.382 -3.188 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.192 -4.086 -2.600 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.435 -3.705 -0.907 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.179 -3.771 -3.412 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.229 -5.884 -0.222 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.062 -5.382 -3.329 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.113 -7.493 -0.135 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.029 -7.242 -1.690 1.00 0.00 H new ATOM 234 N LEU A 14 -6.479 -2.424 -0.056 1.00 0.00 N ATOM 235 CA LEU A 14 -7.403 -1.918 1.001 1.00 0.00 C ATOM 236 C LEU A 14 -6.991 -0.516 1.446 1.00 0.00 C ATOM 237 O LEU A 14 -7.713 0.161 2.151 1.00 0.00 O ATOM 238 CB LEU A 14 -7.285 -2.911 2.166 1.00 0.00 C ATOM 239 CG LEU A 14 -7.809 -4.297 1.755 1.00 0.00 C ATOM 240 CD1 LEU A 14 -8.309 -5.038 2.998 1.00 0.00 C ATOM 241 CD2 LEU A 14 -8.967 -4.159 0.760 1.00 0.00 C ATOM 0 H LEU A 14 -5.948 -3.259 0.191 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.428 -1.846 0.638 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.244 -2.989 2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.850 -2.543 3.023 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.998 -4.852 1.284 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.681 -6.021 2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.489 -5.154 3.707 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.113 -4.467 3.463 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.326 -5.149 0.480 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.778 -3.596 1.222 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.621 -3.633 -0.130 1.00 0.00 H new ATOM 253 N HIS A 15 -5.839 -0.074 1.036 1.00 0.00 N ATOM 254 CA HIS A 15 -5.379 1.285 1.426 1.00 0.00 C ATOM 255 C HIS A 15 -6.234 2.343 0.726 1.00 0.00 C ATOM 256 O HIS A 15 -6.853 3.178 1.358 1.00 0.00 O ATOM 257 CB HIS A 15 -3.934 1.349 0.947 1.00 0.00 C ATOM 258 CG HIS A 15 -3.163 2.304 1.813 1.00 0.00 C ATOM 259 ND1 HIS A 15 -3.348 3.674 1.749 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.206 2.099 2.776 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.522 4.238 2.648 1.00 0.00 C ATOM 262 NE2 HIS A 15 -1.802 3.323 3.302 1.00 0.00 N ATOM 0 H HIS A 15 -5.193 -0.597 0.445 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.462 1.472 2.497 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.482 0.358 0.987 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.898 1.674 -0.093 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.825 1.135 3.079 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.450 5.302 2.820 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.106 3.486 4.030 1.00 0.00 H new ATOM 270 N SER A 16 -6.282 2.310 -0.577 1.00 0.00 N ATOM 271 CA SER A 16 -7.106 3.309 -1.317 1.00 0.00 C ATOM 272 C SER A 16 -8.585 2.927 -1.235 1.00 0.00 C ATOM 273 O SER A 16 -9.453 3.661 -1.662 1.00 0.00 O ATOM 274 CB SER A 16 -6.615 3.252 -2.762 1.00 0.00 C ATOM 275 OG SER A 16 -6.375 4.574 -3.226 1.00 0.00 O ATOM 0 H SER A 16 -5.787 1.636 -1.161 1.00 0.00 H new ATOM 0 HA SER A 16 -7.009 4.312 -0.901 1.00 0.00 H new ATOM 0 HB2 SER A 16 -5.702 2.660 -2.825 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.357 2.762 -3.392 1.00 0.00 H new ATOM 0 HG SER A 16 -6.058 4.543 -4.153 1.00 0.00 H new ATOM 281 N ALA A 17 -8.873 1.781 -0.684 1.00 0.00 N ATOM 282 CA ALA A 17 -10.292 1.341 -0.563 1.00 0.00 C ATOM 283 C ALA A 17 -10.922 1.951 0.693 1.00 0.00 C ATOM 284 O ALA A 17 -11.928 2.628 0.628 1.00 0.00 O ATOM 285 CB ALA A 17 -10.228 -0.181 -0.444 1.00 0.00 C ATOM 0 H ALA A 17 -8.185 1.127 -0.311 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.898 1.656 -1.413 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.237 -0.581 -0.351 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.754 -0.596 -1.333 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.647 -0.453 0.437 1.00 0.00 H new ATOM 291 N LYS A 18 -10.332 1.720 1.837 1.00 0.00 N ATOM 292 CA LYS A 18 -10.895 2.294 3.093 1.00 0.00 C ATOM 293 C LYS A 18 -10.764 3.812 3.068 1.00 0.00 C ATOM 294 O LYS A 18 -11.480 4.527 3.740 1.00 0.00 O ATOM 295 CB LYS A 18 -10.053 1.699 4.223 1.00 0.00 C ATOM 296 CG LYS A 18 -10.877 0.657 4.980 1.00 0.00 C ATOM 297 CD LYS A 18 -11.256 -0.483 4.033 1.00 0.00 C ATOM 298 CE LYS A 18 -12.621 -1.050 4.433 1.00 0.00 C ATOM 299 NZ LYS A 18 -12.341 -1.940 5.593 1.00 0.00 N ATOM 0 H LYS A 18 -9.487 1.160 1.955 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.953 2.062 3.218 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.152 1.240 3.816 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.730 2.487 4.903 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.305 0.268 5.823 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.776 1.117 5.390 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.288 -0.120 3.006 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.500 -1.267 4.071 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.315 -0.255 4.704 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.075 -1.603 3.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.224 -2.393 5.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.656 -2.671 5.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.947 -1.378 6.374 1.00 0.00 H new ATOM 313 N LYS A 19 -9.853 4.304 2.286 1.00 0.00 N ATOM 314 CA LYS A 19 -9.657 5.777 2.191 1.00 0.00 C ATOM 315 C LYS A 19 -10.639 6.365 1.176 1.00 0.00 C ATOM 316 O LYS A 19 -11.308 7.345 1.437 1.00 0.00 O ATOM 317 CB LYS A 19 -8.215 5.946 1.709 1.00 0.00 C ATOM 318 CG LYS A 19 -7.739 7.370 2.004 1.00 0.00 C ATOM 319 CD LYS A 19 -7.235 7.453 3.446 1.00 0.00 C ATOM 320 CE LYS A 19 -6.287 8.646 3.589 1.00 0.00 C ATOM 321 NZ LYS A 19 -6.967 9.562 4.542 1.00 0.00 N ATOM 0 H LYS A 19 -9.229 3.747 1.702 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.832 6.289 3.137 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.567 5.225 2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.152 5.745 0.640 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.943 7.649 1.313 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.555 8.076 1.852 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.076 7.560 4.131 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.720 6.531 3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.313 8.334 3.967 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.115 9.132 2.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.378 10.406 4.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.888 9.847 4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.111 9.074 5.449 1.00 0.00 H new ATOM 335 N PHE A 20 -10.732 5.766 0.021 1.00 0.00 N ATOM 336 CA PHE A 20 -11.671 6.275 -1.018 1.00 0.00 C ATOM 337 C PHE A 20 -12.882 5.339 -1.135 1.00 0.00 C ATOM 338 O PHE A 20 -13.530 5.035 -0.153 1.00 0.00 O ATOM 339 CB PHE A 20 -10.853 6.274 -2.310 1.00 0.00 C ATOM 340 CG PHE A 20 -11.412 7.301 -3.269 1.00 0.00 C ATOM 341 CD1 PHE A 20 -12.791 7.545 -3.319 1.00 0.00 C ATOM 342 CD2 PHE A 20 -10.547 8.011 -4.110 1.00 0.00 C ATOM 343 CE1 PHE A 20 -13.303 8.497 -4.208 1.00 0.00 C ATOM 344 CE2 PHE A 20 -11.059 8.964 -5.000 1.00 0.00 C ATOM 345 CZ PHE A 20 -12.437 9.207 -5.049 1.00 0.00 C ATOM 0 H PHE A 20 -10.195 4.942 -0.249 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.062 7.265 -0.785 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -9.809 6.498 -2.091 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -10.878 5.285 -2.767 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.459 6.998 -2.671 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -9.484 7.824 -4.073 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -14.366 8.684 -4.245 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -10.391 9.511 -5.648 1.00 0.00 H new ATOM 0 HZ PHE A 20 -12.832 9.942 -5.735 1.00 0.00 H new HETATM 355 N NH2 A 21 -13.217 4.860 -2.304 1.00 0.00 N TER 358 NH2 A 21