USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 188 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 PHE N :NH3+ 142:sc= 0.0659 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -115:sc= -2.3! (180deg=-2.58!) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.43 F(o=-2.4!,f=-1.4) USER MOD Single : A 17 HIS : no HD1:sc= -2.55! C(o=-2.6!,f=-4.1!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 22 ASN : amide:sc= -0.882 X(o=-0.88,f=-0.71) USER MOD Single : A 23 HIS : no HD1:sc= -1.05! C(o=-1.1!,f=-2.9!) USER MOD Single : A 24 HIS : no HD1:sc=-0.00983 X(o=-0.0098,f=-0.002) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 54.721 0.845 -12.261 1.00 0.00 N ATOM 2 CA PHE A 1 54.187 1.174 -10.944 1.00 0.00 C ATOM 3 C PHE A 1 55.320 1.427 -9.955 1.00 0.00 C ATOM 4 O PHE A 1 56.420 0.895 -10.108 1.00 0.00 O ATOM 5 CB PHE A 1 53.307 0.030 -10.436 1.00 0.00 C ATOM 6 CG PHE A 1 52.712 0.409 -9.097 1.00 0.00 C ATOM 7 CD1 PHE A 1 51.685 1.375 -9.034 1.00 0.00 C ATOM 8 CD2 PHE A 1 53.180 -0.200 -7.909 1.00 0.00 C ATOM 9 CE1 PHE A 1 51.126 1.735 -7.788 1.00 0.00 C ATOM 10 CE2 PHE A 1 52.620 0.159 -6.664 1.00 0.00 C ATOM 11 CZ PHE A 1 51.593 1.124 -6.603 1.00 0.00 C ATOM 0 H1 PHE A 1 54.131 0.110 -12.701 1.00 0.00 H new ATOM 0 H2 PHE A 1 54.718 1.696 -12.859 1.00 0.00 H new ATOM 0 H3 PHE A 1 55.695 0.495 -12.163 1.00 0.00 H new ATOM 0 HA PHE A 1 53.588 2.080 -11.031 1.00 0.00 H new ATOM 0 HB2 PHE A 1 52.513 -0.179 -11.153 1.00 0.00 H new ATOM 0 HB3 PHE A 1 53.897 -0.882 -10.339 1.00 0.00 H new ATOM 0 HD1 PHE A 1 51.326 1.840 -9.940 1.00 0.00 H new ATOM 0 HD2 PHE A 1 53.966 -0.940 -7.955 1.00 0.00 H new ATOM 0 HE1 PHE A 1 50.342 2.477 -7.741 1.00 0.00 H new ATOM 0 HE2 PHE A 1 52.978 -0.306 -5.757 1.00 0.00 H new ATOM 0 HZ PHE A 1 51.164 1.396 -5.650 1.00 0.00 H new ATOM 23 N LEU A 2 55.043 2.240 -8.941 1.00 0.00 N ATOM 24 CA LEU A 2 56.047 2.555 -7.930 1.00 0.00 C ATOM 25 C LEU A 2 56.272 1.358 -7.010 1.00 0.00 C ATOM 26 O LEU A 2 56.075 0.210 -7.411 1.00 0.00 O ATOM 27 CB LEU A 2 55.599 3.772 -7.108 1.00 0.00 C ATOM 28 CG LEU A 2 54.988 4.831 -8.033 1.00 0.00 C ATOM 29 CD1 LEU A 2 54.651 6.081 -7.217 1.00 0.00 C ATOM 30 CD2 LEU A 2 55.986 5.196 -9.142 1.00 0.00 C ATOM 0 H LEU A 2 54.139 2.690 -8.797 1.00 0.00 H new ATOM 0 HA LEU A 2 56.986 2.789 -8.432 1.00 0.00 H new ATOM 0 HB2 LEU A 2 54.869 3.467 -6.359 1.00 0.00 H new ATOM 0 HB3 LEU A 2 56.450 4.192 -6.572 1.00 0.00 H new ATOM 0 HG LEU A 2 54.081 4.433 -8.487 1.00 0.00 H new ATOM 0 HD11 LEU A 2 54.216 6.836 -7.871 1.00 0.00 H new ATOM 0 HD12 LEU A 2 53.936 5.823 -6.435 1.00 0.00 H new ATOM 0 HD13 LEU A 2 55.560 6.475 -6.762 1.00 0.00 H new ATOM 0 HD21 LEU A 2 55.545 5.949 -9.795 1.00 0.00 H new ATOM 0 HD22 LEU A 2 56.898 5.593 -8.695 1.00 0.00 H new ATOM 0 HD23 LEU A 2 56.225 4.306 -9.724 1.00 0.00 H new ATOM 42 N GLY A 3 56.684 1.631 -5.777 1.00 0.00 N ATOM 43 CA GLY A 3 56.930 0.570 -4.818 1.00 0.00 C ATOM 44 C GLY A 3 57.210 1.108 -3.429 1.00 0.00 C ATOM 45 O GLY A 3 57.862 0.449 -2.619 1.00 0.00 O ATOM 0 H GLY A 3 56.853 2.573 -5.423 1.00 0.00 H new ATOM 0 HA2 GLY A 3 56.065 -0.092 -4.782 1.00 0.00 H new ATOM 0 HA3 GLY A 3 57.777 -0.030 -5.151 1.00 0.00 H new ATOM 49 N ALA A 4 56.716 2.310 -3.150 1.00 0.00 N ATOM 50 CA ALA A 4 56.924 2.924 -1.843 1.00 0.00 C ATOM 51 C ALA A 4 56.060 4.172 -1.692 1.00 0.00 C ATOM 52 O ALA A 4 55.893 4.691 -0.589 1.00 0.00 O ATOM 53 CB ALA A 4 58.391 3.287 -1.673 1.00 0.00 C ATOM 0 H ALA A 4 56.174 2.874 -3.804 1.00 0.00 H new ATOM 0 HA ALA A 4 56.636 2.209 -1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 4 58.542 3.745 -0.696 1.00 0.00 H new ATOM 0 HB2 ALA A 4 59.000 2.386 -1.749 1.00 0.00 H new ATOM 0 HB3 ALA A 4 58.684 3.990 -2.452 1.00 0.00 H new ATOM 59 N LEU A 5 55.516 4.649 -2.806 1.00 0.00 N ATOM 60 CA LEU A 5 54.672 5.838 -2.783 1.00 0.00 C ATOM 61 C LEU A 5 55.398 6.993 -2.098 1.00 0.00 C ATOM 62 O LEU A 5 55.465 7.056 -0.869 1.00 0.00 O ATOM 63 CB LEU A 5 53.361 5.541 -2.042 1.00 0.00 C ATOM 64 CG LEU A 5 52.793 4.188 -2.490 1.00 0.00 C ATOM 65 CD1 LEU A 5 51.486 3.920 -1.741 1.00 0.00 C ATOM 66 CD2 LEU A 5 52.525 4.208 -4.003 1.00 0.00 C ATOM 0 H LEU A 5 55.643 4.235 -3.729 1.00 0.00 H new ATOM 0 HA LEU A 5 54.447 6.121 -3.811 1.00 0.00 H new ATOM 0 HB2 LEU A 5 53.537 5.531 -0.966 1.00 0.00 H new ATOM 0 HB3 LEU A 5 52.636 6.331 -2.239 1.00 0.00 H new ATOM 0 HG LEU A 5 53.513 3.401 -2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 5 51.077 2.960 -2.055 1.00 0.00 H new ATOM 0 HD12 LEU A 5 51.679 3.899 -0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 5 50.769 4.710 -1.965 1.00 0.00 H new ATOM 0 HD21 LEU A 5 52.122 3.244 -4.314 1.00 0.00 H new ATOM 0 HD22 LEU A 5 51.806 4.994 -4.235 1.00 0.00 H new ATOM 0 HD23 LEU A 5 53.457 4.400 -4.535 1.00 0.00 H new ATOM 78 N ILE A 6 55.940 7.906 -2.900 1.00 0.00 N ATOM 79 CA ILE A 6 56.660 9.060 -2.359 1.00 0.00 C ATOM 80 C ILE A 6 56.541 10.244 -3.274 1.00 0.00 C ATOM 81 O ILE A 6 57.352 11.170 -3.220 1.00 0.00 O ATOM 82 CB ILE A 6 58.146 8.747 -2.108 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.778 8.225 -3.405 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.270 7.688 -1.006 1.00 0.00 C ATOM 85 CD1 ILE A 6 60.240 7.827 -3.156 1.00 0.00 C ATOM 0 H ILE A 6 55.896 7.872 -3.918 1.00 0.00 H new ATOM 0 HA ILE A 6 56.197 9.298 -1.401 1.00 0.00 H new ATOM 0 HB ILE A 6 58.663 9.653 -1.791 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.217 7.366 -3.772 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.728 8.992 -4.178 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.323 7.468 -0.830 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.819 8.064 -0.088 1.00 0.00 H new ATOM 0 HG23 ILE A 6 57.756 6.778 -1.316 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.679 7.458 -4.083 1.00 0.00 H new ATOM 0 HD12 ILE A 6 60.800 8.696 -2.810 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.280 7.044 -2.398 1.00 0.00 H new ATOM 97 N LYS A 7 55.392 10.322 -3.943 1.00 0.00 N ATOM 98 CA LYS A 7 55.045 11.542 -4.656 1.00 0.00 C ATOM 99 C LYS A 7 54.381 12.340 -3.539 1.00 0.00 C ATOM 100 O LYS A 7 53.451 13.129 -3.708 1.00 0.00 O ATOM 101 CB LYS A 7 54.067 11.273 -5.807 1.00 0.00 C ATOM 102 CG LYS A 7 54.642 10.204 -6.748 1.00 0.00 C ATOM 103 CD LYS A 7 55.777 10.794 -7.596 1.00 0.00 C ATOM 104 CE LYS A 7 56.161 9.800 -8.694 1.00 0.00 C ATOM 105 NZ LYS A 7 56.453 8.473 -8.082 1.00 0.00 N ATOM 0 H LYS A 7 54.703 9.573 -4.004 1.00 0.00 H new ATOM 0 HA LYS A 7 55.890 12.038 -5.134 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.108 10.941 -5.410 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.882 12.194 -6.360 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.014 9.361 -6.167 1.00 0.00 H new ATOM 0 HG3 LYS A 7 53.855 9.821 -7.398 1.00 0.00 H new ATOM 0 HD2 LYS A 7 55.461 11.738 -8.039 1.00 0.00 H new ATOM 0 HD3 LYS A 7 56.641 11.010 -6.967 1.00 0.00 H new ATOM 0 HE2 LYS A 7 55.350 9.709 -9.417 1.00 0.00 H new ATOM 0 HE3 LYS A 7 57.034 10.162 -9.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 57.456 8.238 -8.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 56.246 8.508 -7.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 55.860 7.746 -8.531 1.00 0.00 H new ATOM 119 N GLY A 8 54.907 11.971 -2.376 1.00 0.00 N ATOM 120 CA GLY A 8 54.538 12.389 -1.077 1.00 0.00 C ATOM 121 C GLY A 8 53.065 12.176 -0.826 1.00 0.00 C ATOM 122 O GLY A 8 52.271 13.116 -0.826 1.00 0.00 O ATOM 0 H GLY A 8 55.678 11.304 -2.345 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.118 11.837 -0.337 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.781 13.444 -0.950 1.00 0.00 H new ATOM 126 N ALA A 9 52.713 10.910 -0.635 1.00 0.00 N ATOM 127 CA ALA A 9 51.337 10.519 -0.403 1.00 0.00 C ATOM 128 C ALA A 9 50.474 11.011 -1.550 1.00 0.00 C ATOM 129 O ALA A 9 49.663 11.907 -1.375 1.00 0.00 O ATOM 130 CB ALA A 9 50.839 11.085 0.919 1.00 0.00 C ATOM 0 H ALA A 9 53.373 10.133 -0.637 1.00 0.00 H new ATOM 0 HA ALA A 9 51.277 9.432 -0.350 1.00 0.00 H new ATOM 0 HB1 ALA A 9 49.804 10.782 1.078 1.00 0.00 H new ATOM 0 HB2 ALA A 9 51.457 10.706 1.733 1.00 0.00 H new ATOM 0 HB3 ALA A 9 50.899 12.173 0.894 1.00 0.00 H new ATOM 136 N ILE A 10 50.681 10.424 -2.731 1.00 0.00 N ATOM 137 CA ILE A 10 49.939 10.809 -3.938 1.00 0.00 C ATOM 138 C ILE A 10 49.867 12.340 -4.045 1.00 0.00 C ATOM 139 O ILE A 10 50.820 12.974 -4.498 1.00 0.00 O ATOM 140 CB ILE A 10 48.490 10.171 -3.992 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.038 9.741 -2.577 1.00 0.00 C ATOM 142 CG2 ILE A 10 48.481 8.936 -4.923 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.703 8.979 -2.643 1.00 0.00 C ATOM 0 H ILE A 10 51.359 9.677 -2.879 1.00 0.00 H new ATOM 0 HA ILE A 10 50.483 10.413 -4.795 1.00 0.00 H new ATOM 0 HB ILE A 10 47.802 10.923 -4.379 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.801 9.110 -2.122 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.930 10.620 -1.941 1.00 0.00 H new ATOM 0 HG21 ILE A 10 47.479 8.508 -4.950 1.00 0.00 H new ATOM 0 HG22 ILE A 10 48.775 9.236 -5.929 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.183 8.192 -4.547 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.402 8.685 -1.638 1.00 0.00 H new ATOM 0 HD12 ILE A 10 45.938 9.622 -3.077 1.00 0.00 H new ATOM 0 HD13 ILE A 10 46.822 8.089 -3.261 1.00 0.00 H new ATOM 155 N HIS A 11 48.746 12.928 -3.626 1.00 0.00 N ATOM 156 CA HIS A 11 48.567 14.384 -3.679 1.00 0.00 C ATOM 157 C HIS A 11 48.519 14.950 -2.267 1.00 0.00 C ATOM 158 O HIS A 11 47.831 15.934 -1.999 1.00 0.00 O ATOM 159 CB HIS A 11 47.268 14.716 -4.416 1.00 0.00 C ATOM 160 CG HIS A 11 47.147 16.207 -4.577 1.00 0.00 C ATOM 161 ND1 HIS A 11 48.015 17.236 -4.300 1.00 0.00 N flip ATOM 162 CD2 HIS A 11 46.007 16.803 -5.094 1.00 0.00 C flip ATOM 163 CE1 HIS A 11 47.423 18.450 -4.639 1.00 0.00 C flip ATOM 164 NE2 HIS A 11 46.216 18.132 -5.112 1.00 0.00 N flip ATOM 0 H HIS A 11 47.947 12.421 -3.246 1.00 0.00 H new ATOM 0 HA HIS A 11 49.406 14.830 -4.212 1.00 0.00 H new ATOM 0 HB2 HIS A 11 47.258 14.232 -5.393 1.00 0.00 H new ATOM 0 HB3 HIS A 11 46.414 14.329 -3.860 1.00 0.00 H new ATOM 0 HD2 HIS A 11 45.113 16.293 -5.423 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.849 19.437 -4.540 1.00 0.00 H new ATOM 0 HE2 HIS A 11 45.535 18.814 -5.446 1.00 0.00 H new ATOM 172 N GLY A 12 49.253 14.306 -1.364 1.00 0.00 N ATOM 173 CA GLY A 12 49.292 14.731 0.022 1.00 0.00 C ATOM 174 C GLY A 12 48.048 14.290 0.761 1.00 0.00 C ATOM 175 O GLY A 12 47.405 15.084 1.448 1.00 0.00 O ATOM 0 H GLY A 12 49.827 13.489 -1.572 1.00 0.00 H new ATOM 0 HA2 GLY A 12 50.174 14.315 0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.382 15.816 0.071 1.00 0.00 H new ATOM 179 N GLY A 13 47.700 13.016 0.607 1.00 0.00 N ATOM 180 CA GLY A 13 46.519 12.484 1.252 1.00 0.00 C ATOM 181 C GLY A 13 45.305 13.330 0.938 1.00 0.00 C ATOM 182 O GLY A 13 44.327 13.339 1.684 1.00 0.00 O ATOM 0 H GLY A 13 48.219 12.342 0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.349 11.460 0.921 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.673 12.449 2.330 1.00 0.00 H new ATOM 186 N ARG A 14 45.373 14.046 -0.185 1.00 0.00 N ATOM 187 CA ARG A 14 44.269 14.904 -0.611 1.00 0.00 C ATOM 188 C ARG A 14 43.307 14.097 -1.469 1.00 0.00 C ATOM 189 O ARG A 14 42.113 14.393 -1.532 1.00 0.00 O ATOM 190 CB ARG A 14 44.815 16.098 -1.407 1.00 0.00 C ATOM 191 CG ARG A 14 43.675 17.042 -1.833 1.00 0.00 C ATOM 192 CD ARG A 14 42.981 17.652 -0.603 1.00 0.00 C ATOM 193 NE ARG A 14 42.358 18.949 -0.989 1.00 0.00 N ATOM 194 CZ ARG A 14 41.800 19.703 -0.082 1.00 0.00 C ATOM 195 NH1 ARG A 14 41.885 21.002 -0.170 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.155 19.158 0.913 1.00 0.00 N ATOM 0 H ARG A 14 46.177 14.049 -0.813 1.00 0.00 H new ATOM 0 HA ARG A 14 43.740 15.280 0.264 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.538 16.644 -0.801 1.00 0.00 H new ATOM 0 HB3 ARG A 14 45.345 15.740 -2.290 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.072 17.837 -2.464 1.00 0.00 H new ATOM 0 HG3 ARG A 14 42.948 16.494 -2.432 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.222 16.969 -0.222 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.703 17.805 0.199 1.00 0.00 H new ATOM 0 HE ARG A 14 42.368 19.248 -1.964 1.00 0.00 H new ATOM 0 HH11 ARG A 14 42.388 21.429 -0.948 1.00 0.00 H new ATOM 0 HH12 ARG A 14 41.449 21.591 0.539 1.00 0.00 H new ATOM 0 HH21 ARG A 14 41.087 18.143 0.982 1.00 0.00 H new ATOM 0 HH22 ARG A 14 40.719 19.747 1.622 1.00 0.00 H new ATOM 210 N PHE A 15 43.838 13.071 -2.124 1.00 0.00 N ATOM 211 CA PHE A 15 43.013 12.220 -2.975 1.00 0.00 C ATOM 212 C PHE A 15 41.789 11.726 -2.211 1.00 0.00 C ATOM 213 O PHE A 15 40.670 11.762 -2.723 1.00 0.00 O ATOM 214 CB PHE A 15 43.825 11.021 -3.461 1.00 0.00 C ATOM 215 CG PHE A 15 43.043 10.277 -4.521 1.00 0.00 C ATOM 216 CD1 PHE A 15 42.256 9.159 -4.166 1.00 0.00 C ATOM 217 CD2 PHE A 15 43.101 10.701 -5.867 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.526 8.466 -5.158 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.371 10.008 -6.857 1.00 0.00 C ATOM 220 CZ PHE A 15 41.585 8.890 -6.503 1.00 0.00 C ATOM 0 H PHE A 15 44.823 12.810 -2.084 1.00 0.00 H new ATOM 0 HA PHE A 15 42.684 12.808 -3.832 1.00 0.00 H new ATOM 0 HB2 PHE A 15 44.780 11.355 -3.866 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.048 10.357 -2.626 1.00 0.00 H new ATOM 0 HD1 PHE A 15 42.212 8.834 -3.137 1.00 0.00 H new ATOM 0 HD2 PHE A 15 43.704 11.555 -6.139 1.00 0.00 H new ATOM 0 HE1 PHE A 15 40.923 7.612 -4.887 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.414 10.333 -7.886 1.00 0.00 H new ATOM 0 HZ PHE A 15 41.029 8.359 -7.261 1.00 0.00 H new ATOM 230 N ILE A 16 42.006 11.262 -0.982 1.00 0.00 N ATOM 231 CA ILE A 16 40.906 10.762 -0.166 1.00 0.00 C ATOM 232 C ILE A 16 39.921 11.889 0.141 1.00 0.00 C ATOM 233 O ILE A 16 38.949 12.075 -0.591 1.00 0.00 O ATOM 234 CB ILE A 16 41.422 10.142 1.151 1.00 0.00 C ATOM 235 CG1 ILE A 16 42.525 9.123 0.823 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.269 9.432 1.873 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.123 8.542 2.114 1.00 0.00 C ATOM 0 H ILE A 16 42.922 11.222 -0.535 1.00 0.00 H new ATOM 0 HA ILE A 16 40.397 9.983 -0.733 1.00 0.00 H new ATOM 0 HB ILE A 16 41.820 10.926 1.796 1.00 0.00 H new ATOM 0 HG12 ILE A 16 42.115 8.319 0.211 1.00 0.00 H new ATOM 0 HG13 ILE A 16 43.308 9.603 0.236 1.00 0.00 H new ATOM 0 HG21 ILE A 16 40.635 8.995 2.802 1.00 0.00 H new ATOM 0 HG22 ILE A 16 39.481 10.152 2.096 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.870 8.644 1.234 1.00 0.00 H new ATOM 0 HD11 ILE A 16 43.902 7.823 1.862 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.552 9.347 2.711 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.340 8.044 2.686 1.00 0.00 H new ATOM 249 N HIS A 17 40.162 12.647 1.215 1.00 0.00 N ATOM 250 CA HIS A 17 39.252 13.749 1.562 1.00 0.00 C ATOM 251 C HIS A 17 39.956 14.787 2.435 1.00 0.00 C ATOM 252 O HIS A 17 39.318 15.502 3.208 1.00 0.00 O ATOM 253 CB HIS A 17 38.022 13.195 2.293 1.00 0.00 C ATOM 254 CG HIS A 17 37.137 12.462 1.318 1.00 0.00 C ATOM 255 ND1 HIS A 17 37.089 11.078 1.259 1.00 0.00 N ATOM 256 CD2 HIS A 17 36.261 12.908 0.360 1.00 0.00 C ATOM 257 CE1 HIS A 17 36.212 10.743 0.296 1.00 0.00 C ATOM 258 NE2 HIS A 17 35.678 11.821 -0.285 1.00 0.00 N ATOM 0 H HIS A 17 40.955 12.526 1.845 1.00 0.00 H new ATOM 0 HA HIS A 17 38.937 14.238 0.641 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.334 12.522 3.092 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.468 14.009 2.760 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.055 13.945 0.140 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.969 9.726 0.025 1.00 0.00 H new ATOM 0 HE2 HIS A 17 34.991 11.843 -1.039 1.00 0.00 H new ATOM 266 N GLY A 18 41.277 14.854 2.305 1.00 0.00 N ATOM 267 CA GLY A 18 42.096 15.785 3.070 1.00 0.00 C ATOM 268 C GLY A 18 43.313 15.069 3.582 1.00 0.00 C ATOM 269 O GLY A 18 44.450 15.498 3.388 1.00 0.00 O ATOM 0 H GLY A 18 41.809 14.264 1.666 1.00 0.00 H new ATOM 0 HA2 GLY A 18 42.392 16.627 2.444 1.00 0.00 H new ATOM 0 HA3 GLY A 18 41.523 16.193 3.902 1.00 0.00 H new ATOM 273 N MET A 19 43.040 13.937 4.205 1.00 0.00 N ATOM 274 CA MET A 19 44.064 13.057 4.747 1.00 0.00 C ATOM 275 C MET A 19 43.391 11.993 5.586 1.00 0.00 C ATOM 276 O MET A 19 43.228 12.150 6.795 1.00 0.00 O ATOM 277 CB MET A 19 45.158 13.835 5.548 1.00 0.00 C ATOM 278 CG MET A 19 46.520 13.738 4.844 1.00 0.00 C ATOM 279 SD MET A 19 47.788 14.524 5.868 1.00 0.00 S ATOM 280 CE MET A 19 49.011 14.777 4.557 1.00 0.00 C ATOM 0 H MET A 19 42.090 13.597 4.352 1.00 0.00 H new ATOM 0 HA MET A 19 44.597 12.583 3.923 1.00 0.00 H new ATOM 0 HB2 MET A 19 44.868 14.881 5.647 1.00 0.00 H new ATOM 0 HB3 MET A 19 45.235 13.429 6.557 1.00 0.00 H new ATOM 0 HG2 MET A 19 46.776 12.693 4.668 1.00 0.00 H new ATOM 0 HG3 MET A 19 46.473 14.223 3.869 1.00 0.00 H new ATOM 0 HE1 MET A 19 49.895 15.260 4.973 1.00 0.00 H new ATOM 0 HE2 MET A 19 49.290 13.814 4.129 1.00 0.00 H new ATOM 0 HE3 MET A 19 48.584 15.410 3.779 1.00 0.00 H new ATOM 290 N ILE A 20 42.928 10.938 4.903 1.00 0.00 N ATOM 291 CA ILE A 20 42.189 9.875 5.571 1.00 0.00 C ATOM 292 C ILE A 20 40.956 10.545 6.144 1.00 0.00 C ATOM 293 O ILE A 20 40.300 10.052 7.057 1.00 0.00 O ATOM 294 CB ILE A 20 43.017 9.175 6.694 1.00 0.00 C ATOM 295 CG1 ILE A 20 44.204 8.413 6.050 1.00 0.00 C ATOM 296 CG2 ILE A 20 42.116 8.180 7.481 1.00 0.00 C ATOM 297 CD1 ILE A 20 45.232 9.391 5.452 1.00 0.00 C ATOM 0 H ILE A 20 43.053 10.804 3.900 1.00 0.00 H new ATOM 0 HA ILE A 20 41.942 9.079 4.868 1.00 0.00 H new ATOM 0 HB ILE A 20 43.396 9.927 7.387 1.00 0.00 H new ATOM 0 HG12 ILE A 20 44.687 7.786 6.799 1.00 0.00 H new ATOM 0 HG13 ILE A 20 43.833 7.748 5.270 1.00 0.00 H new ATOM 0 HG21 ILE A 20 42.703 7.697 8.262 1.00 0.00 H new ATOM 0 HG22 ILE A 20 41.285 8.721 7.934 1.00 0.00 H new ATOM 0 HG23 ILE A 20 41.727 7.424 6.799 1.00 0.00 H new ATOM 0 HD11 ILE A 20 46.053 8.829 5.007 1.00 0.00 H new ATOM 0 HD12 ILE A 20 44.752 10.000 4.686 1.00 0.00 H new ATOM 0 HD13 ILE A 20 45.619 10.038 6.239 1.00 0.00 H new ATOM 309 N GLN A 21 40.714 11.735 5.583 1.00 0.00 N ATOM 310 CA GLN A 21 39.627 12.621 5.989 1.00 0.00 C ATOM 311 C GLN A 21 40.243 13.601 6.958 1.00 0.00 C ATOM 312 O GLN A 21 39.620 14.047 7.923 1.00 0.00 O ATOM 313 CB GLN A 21 38.453 11.860 6.644 1.00 0.00 C ATOM 314 CG GLN A 21 37.179 12.708 6.580 1.00 0.00 C ATOM 315 CD GLN A 21 36.032 11.962 7.264 1.00 0.00 C ATOM 316 OE1 GLN A 21 36.085 10.759 7.425 1.00 0.00 O ATOM 317 NE2 GLN A 21 34.989 12.629 7.676 1.00 0.00 N ATOM 0 H GLN A 21 41.279 12.112 4.822 1.00 0.00 H new ATOM 0 HA GLN A 21 39.194 13.117 5.121 1.00 0.00 H new ATOM 0 HB2 GLN A 21 38.294 10.911 6.133 1.00 0.00 H new ATOM 0 HB3 GLN A 21 38.693 11.627 7.681 1.00 0.00 H new ATOM 0 HG2 GLN A 21 37.344 13.668 7.068 1.00 0.00 H new ATOM 0 HG3 GLN A 21 36.922 12.918 5.542 1.00 0.00 H new ATOM 0 HE21 GLN A 21 34.944 13.639 7.541 1.00 0.00 H new ATOM 0 HE22 GLN A 21 34.219 12.140 8.133 1.00 0.00 H new ATOM 326 N ASN A 22 41.516 13.891 6.686 1.00 0.00 N ATOM 327 CA ASN A 22 42.305 14.778 7.516 1.00 0.00 C ATOM 328 C ASN A 22 42.091 14.438 8.977 1.00 0.00 C ATOM 329 O ASN A 22 41.802 15.297 9.808 1.00 0.00 O ATOM 330 CB ASN A 22 41.964 16.225 7.200 1.00 0.00 C ATOM 331 CG ASN A 22 42.734 17.154 8.141 1.00 0.00 C ATOM 332 OD1 ASN A 22 42.160 18.039 8.743 1.00 0.00 O ATOM 333 ND2 ASN A 22 44.020 16.988 8.294 1.00 0.00 N ATOM 0 H ASN A 22 42.021 13.514 5.884 1.00 0.00 H new ATOM 0 HA ASN A 22 43.365 14.644 7.302 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.217 16.450 6.164 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.892 16.388 7.309 1.00 0.00 H new ATOM 0 HD21 ASN A 22 44.543 17.602 8.919 1.00 0.00 H new ATOM 0 HD22 ASN A 22 44.502 16.245 7.788 1.00 0.00 H new ATOM 340 N HIS A 23 42.245 13.146 9.264 1.00 0.00 N ATOM 341 CA HIS A 23 42.075 12.646 10.623 1.00 0.00 C ATOM 342 C HIS A 23 43.109 13.267 11.557 1.00 0.00 C ATOM 343 O HIS A 23 42.763 14.011 12.474 1.00 0.00 O ATOM 344 CB HIS A 23 42.219 11.122 10.641 1.00 0.00 C ATOM 345 CG HIS A 23 41.961 10.613 12.033 1.00 0.00 C ATOM 346 ND1 HIS A 23 41.591 11.453 13.071 1.00 0.00 N ATOM 347 CD2 HIS A 23 42.017 9.351 12.573 1.00 0.00 C ATOM 348 CE1 HIS A 23 41.440 10.695 14.172 1.00 0.00 C ATOM 349 NE2 HIS A 23 41.688 9.407 13.924 1.00 0.00 N ATOM 0 H HIS A 23 42.486 12.432 8.577 1.00 0.00 H new ATOM 0 HA HIS A 23 41.079 12.921 10.969 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.516 10.671 9.941 1.00 0.00 H new ATOM 0 HB3 HIS A 23 43.220 10.836 10.317 1.00 0.00 H new ATOM 0 HD2 HIS A 23 42.277 8.453 12.032 1.00 0.00 H new ATOM 0 HE1 HIS A 23 41.153 11.081 15.139 1.00 0.00 H new ATOM 0 HE2 HIS A 23 41.645 8.630 14.584 1.00 0.00 H new ATOM 357 N HIS A 24 44.379 12.956 11.316 1.00 0.00 N ATOM 358 CA HIS A 24 45.455 13.491 12.144 1.00 0.00 C ATOM 359 C HIS A 24 45.391 15.015 12.188 1.00 0.00 C ATOM 360 O HIS A 24 45.934 15.694 11.317 1.00 0.00 O ATOM 361 CB HIS A 24 46.811 13.052 11.587 1.00 0.00 C ATOM 362 CG HIS A 24 47.900 13.464 12.537 1.00 0.00 C ATOM 363 ND1 HIS A 24 49.022 14.161 12.116 1.00 0.00 N ATOM 364 CD2 HIS A 24 48.054 13.288 13.890 1.00 0.00 C ATOM 365 CE1 HIS A 24 49.794 14.376 13.197 1.00 0.00 C ATOM 366 NE2 HIS A 24 49.251 13.864 14.304 1.00 0.00 N ATOM 0 H HIS A 24 44.687 12.342 10.562 1.00 0.00 H new ATOM 0 HA HIS A 24 45.335 13.104 13.156 1.00 0.00 H new ATOM 0 HB2 HIS A 24 46.826 11.971 11.447 1.00 0.00 H new ATOM 0 HB3 HIS A 24 46.977 13.503 10.609 1.00 0.00 H new ATOM 0 HD2 HIS A 24 47.353 12.780 14.535 1.00 0.00 H new ATOM 0 HE1 HIS A 24 50.738 14.899 13.172 1.00 0.00 H new ATOM 0 HE2 HIS A 24 49.632 13.890 15.250 1.00 0.00 H new TER 374 HIS A 24