USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=2 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+ 149:sc= 0.722 (180deg=0.201) USER MOD Single : A 7 LYS NZ :NH3+ -154:sc= -1 (180deg=-1.69) USER MOD Single : A 11 HIS : no HD1:sc= -2.22! C(o=-2.2!,f=-3.9!) USER MOD Single : A 17 HIS : no HD1:sc= -1.5 K(o=-1.5,f=-4!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0225 X(o=-0.023,f=-0.067) USER MOD Single : A 22 ASN : amide:sc= -0.824 K(o=-0.82,f=-2) USER MOD Single : A 23 HIS : no HD1:sc= -0.243 X(o=-0.24,f=-0.22) USER MOD Single : A 24 HIS : no HD1:sc= -0.881 K(o=-0.88,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 61.795 2.257 2.837 1.00 0.00 N ATOM 2 CA PHE A 1 60.815 1.552 2.019 1.00 0.00 C ATOM 3 C PHE A 1 59.419 1.689 2.619 1.00 0.00 C ATOM 4 O PHE A 1 58.848 0.717 3.115 1.00 0.00 O ATOM 5 CB PHE A 1 61.187 0.072 1.915 1.00 0.00 C ATOM 6 CG PHE A 1 62.502 -0.062 1.184 1.00 0.00 C ATOM 7 CD1 PHE A 1 62.522 -0.111 -0.228 1.00 0.00 C ATOM 8 CD2 PHE A 1 63.711 -0.140 1.910 1.00 0.00 C ATOM 9 CE1 PHE A 1 63.750 -0.235 -0.912 1.00 0.00 C ATOM 10 CE2 PHE A 1 64.939 -0.263 1.224 1.00 0.00 C ATOM 11 CZ PHE A 1 64.959 -0.312 -0.187 1.00 0.00 C ATOM 0 H1 PHE A 1 62.713 1.773 2.773 1.00 0.00 H new ATOM 0 H2 PHE A 1 61.894 3.234 2.495 1.00 0.00 H new ATOM 0 H3 PHE A 1 61.477 2.268 3.827 1.00 0.00 H new ATOM 0 HA PHE A 1 60.815 1.995 1.023 1.00 0.00 H new ATOM 0 HB2 PHE A 1 61.265 -0.366 2.910 1.00 0.00 H new ATOM 0 HB3 PHE A 1 60.406 -0.475 1.386 1.00 0.00 H new ATOM 0 HD1 PHE A 1 61.598 -0.054 -0.784 1.00 0.00 H new ATOM 0 HD2 PHE A 1 63.696 -0.106 2.989 1.00 0.00 H new ATOM 0 HE1 PHE A 1 63.765 -0.271 -1.991 1.00 0.00 H new ATOM 0 HE2 PHE A 1 65.864 -0.320 1.779 1.00 0.00 H new ATOM 0 HZ PHE A 1 65.898 -0.408 -0.711 1.00 0.00 H new ATOM 23 N LEU A 2 58.877 2.901 2.572 1.00 0.00 N ATOM 24 CA LEU A 2 57.547 3.157 3.116 1.00 0.00 C ATOM 25 C LEU A 2 56.474 2.588 2.190 1.00 0.00 C ATOM 26 O LEU A 2 56.724 2.347 1.008 1.00 0.00 O ATOM 27 CB LEU A 2 57.335 4.668 3.294 1.00 0.00 C ATOM 28 CG LEU A 2 58.611 5.313 3.851 1.00 0.00 C ATOM 29 CD1 LEU A 2 58.347 6.796 4.123 1.00 0.00 C ATOM 30 CD2 LEU A 2 59.021 4.617 5.155 1.00 0.00 C ATOM 0 H LEU A 2 59.334 3.717 2.166 1.00 0.00 H new ATOM 0 HA LEU A 2 57.468 2.667 4.086 1.00 0.00 H new ATOM 0 HB2 LEU A 2 57.075 5.123 2.338 1.00 0.00 H new ATOM 0 HB3 LEU A 2 56.500 4.850 3.971 1.00 0.00 H new ATOM 0 HG LEU A 2 59.417 5.209 3.124 1.00 0.00 H new ATOM 0 HD11 LEU A 2 59.250 7.260 4.519 1.00 0.00 H new ATOM 0 HD12 LEU A 2 58.062 7.291 3.195 1.00 0.00 H new ATOM 0 HD13 LEU A 2 57.540 6.895 4.849 1.00 0.00 H new ATOM 0 HD21 LEU A 2 59.928 5.080 5.545 1.00 0.00 H new ATOM 0 HD22 LEU A 2 58.220 4.715 5.887 1.00 0.00 H new ATOM 0 HD23 LEU A 2 59.208 3.561 4.961 1.00 0.00 H new ATOM 42 N GLY A 3 55.279 2.379 2.733 1.00 0.00 N ATOM 43 CA GLY A 3 54.182 1.843 1.948 1.00 0.00 C ATOM 44 C GLY A 3 53.773 2.787 0.835 1.00 0.00 C ATOM 45 O GLY A 3 53.292 2.356 -0.213 1.00 0.00 O ATOM 0 H GLY A 3 55.050 2.572 3.708 1.00 0.00 H new ATOM 0 HA2 GLY A 3 54.475 0.884 1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 3 53.327 1.655 2.598 1.00 0.00 H new ATOM 49 N ALA A 4 53.965 4.084 1.064 1.00 0.00 N ATOM 50 CA ALA A 4 53.612 5.094 0.069 1.00 0.00 C ATOM 51 C ALA A 4 54.678 5.172 -1.018 1.00 0.00 C ATOM 52 O ALA A 4 55.872 5.056 -0.740 1.00 0.00 O ATOM 53 CB ALA A 4 53.464 6.448 0.743 1.00 0.00 C ATOM 0 H ALA A 4 54.361 4.459 1.926 1.00 0.00 H new ATOM 0 HA ALA A 4 52.666 4.813 -0.393 1.00 0.00 H new ATOM 0 HB1 ALA A 4 53.201 7.199 -0.002 1.00 0.00 H new ATOM 0 HB2 ALA A 4 52.679 6.395 1.498 1.00 0.00 H new ATOM 0 HB3 ALA A 4 54.406 6.723 1.218 1.00 0.00 H new ATOM 59 N LEU A 5 54.239 5.372 -2.261 1.00 0.00 N ATOM 60 CA LEU A 5 55.161 5.468 -3.396 1.00 0.00 C ATOM 61 C LEU A 5 55.584 6.919 -3.619 1.00 0.00 C ATOM 62 O LEU A 5 55.481 7.443 -4.728 1.00 0.00 O ATOM 63 CB LEU A 5 54.476 4.927 -4.661 1.00 0.00 C ATOM 64 CG LEU A 5 55.521 4.675 -5.781 1.00 0.00 C ATOM 65 CD1 LEU A 5 56.175 3.294 -5.615 1.00 0.00 C ATOM 66 CD2 LEU A 5 54.834 4.729 -7.152 1.00 0.00 C ATOM 0 H LEU A 5 53.254 5.471 -2.508 1.00 0.00 H new ATOM 0 HA LEU A 5 56.050 4.875 -3.179 1.00 0.00 H new ATOM 0 HB2 LEU A 5 53.952 4.000 -4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 5 53.727 5.638 -5.008 1.00 0.00 H new ATOM 0 HG LEU A 5 56.287 5.447 -5.710 1.00 0.00 H new ATOM 0 HD11 LEU A 5 56.904 3.139 -6.411 1.00 0.00 H new ATOM 0 HD12 LEU A 5 56.676 3.243 -4.648 1.00 0.00 H new ATOM 0 HD13 LEU A 5 55.409 2.520 -5.668 1.00 0.00 H new ATOM 0 HD21 LEU A 5 55.571 4.552 -7.935 1.00 0.00 H new ATOM 0 HD22 LEU A 5 54.060 3.963 -7.202 1.00 0.00 H new ATOM 0 HD23 LEU A 5 54.382 5.711 -7.294 1.00 0.00 H new ATOM 78 N ILE A 6 56.060 7.564 -2.557 1.00 0.00 N ATOM 79 CA ILE A 6 56.496 8.955 -2.650 1.00 0.00 C ATOM 80 C ILE A 6 55.429 9.808 -3.287 1.00 0.00 C ATOM 81 O ILE A 6 54.266 9.726 -2.888 1.00 0.00 O ATOM 82 CB ILE A 6 57.832 9.092 -3.427 1.00 0.00 C ATOM 83 CG1 ILE A 6 58.712 7.864 -3.138 1.00 0.00 C ATOM 84 CG2 ILE A 6 58.575 10.372 -2.996 1.00 0.00 C ATOM 85 CD1 ILE A 6 60.071 8.023 -3.827 1.00 0.00 C ATOM 0 H ILE A 6 56.153 7.150 -1.629 1.00 0.00 H new ATOM 0 HA ILE A 6 56.668 9.308 -1.633 1.00 0.00 H new ATOM 0 HB ILE A 6 57.619 9.154 -4.494 1.00 0.00 H new ATOM 0 HG12 ILE A 6 58.851 7.750 -2.063 1.00 0.00 H new ATOM 0 HG13 ILE A 6 58.218 6.960 -3.493 1.00 0.00 H new ATOM 0 HG21 ILE A 6 59.510 10.454 -3.550 1.00 0.00 H new ATOM 0 HG22 ILE A 6 57.952 11.242 -3.205 1.00 0.00 H new ATOM 0 HG23 ILE A 6 58.789 10.327 -1.928 1.00 0.00 H new ATOM 0 HD11 ILE A 6 60.689 7.150 -3.618 1.00 0.00 H new ATOM 0 HD12 ILE A 6 59.925 8.115 -4.903 1.00 0.00 H new ATOM 0 HD13 ILE A 6 60.567 8.917 -3.451 1.00 0.00 H new ATOM 97 N LYS A 7 55.834 10.761 -4.147 1.00 0.00 N ATOM 98 CA LYS A 7 54.862 11.748 -4.625 1.00 0.00 C ATOM 99 C LYS A 7 54.292 12.299 -3.328 1.00 0.00 C ATOM 100 O LYS A 7 53.136 12.697 -3.185 1.00 0.00 O ATOM 101 CB LYS A 7 53.775 11.111 -5.500 1.00 0.00 C ATOM 102 CG LYS A 7 54.427 10.292 -6.624 1.00 0.00 C ATOM 103 CD LYS A 7 53.393 9.978 -7.712 1.00 0.00 C ATOM 104 CE LYS A 7 52.184 9.269 -7.094 1.00 0.00 C ATOM 105 NZ LYS A 7 52.653 8.237 -6.126 1.00 0.00 N ATOM 0 H LYS A 7 56.782 10.864 -4.508 1.00 0.00 H new ATOM 0 HA LYS A 7 55.304 12.512 -5.265 1.00 0.00 H new ATOM 0 HB2 LYS A 7 53.136 10.469 -4.893 1.00 0.00 H new ATOM 0 HB3 LYS A 7 53.137 11.886 -5.925 1.00 0.00 H new ATOM 0 HG2 LYS A 7 55.261 10.847 -7.053 1.00 0.00 H new ATOM 0 HG3 LYS A 7 54.835 9.365 -6.220 1.00 0.00 H new ATOM 0 HD2 LYS A 7 53.075 10.899 -8.200 1.00 0.00 H new ATOM 0 HD3 LYS A 7 53.841 9.348 -8.481 1.00 0.00 H new ATOM 0 HE2 LYS A 7 51.544 9.992 -6.589 1.00 0.00 H new ATOM 0 HE3 LYS A 7 51.584 8.803 -7.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 51.936 7.489 -6.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 53.546 7.824 -6.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 52.805 8.677 -5.196 1.00 0.00 H new ATOM 119 N GLY A 8 55.202 12.144 -2.373 1.00 0.00 N ATOM 120 CA GLY A 8 55.040 12.412 -0.984 1.00 0.00 C ATOM 121 C GLY A 8 53.628 12.153 -0.507 1.00 0.00 C ATOM 122 O GLY A 8 52.800 13.061 -0.435 1.00 0.00 O ATOM 0 H GLY A 8 56.138 11.800 -2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 8 55.732 11.792 -0.414 1.00 0.00 H new ATOM 0 HA3 GLY A 8 55.303 13.451 -0.784 1.00 0.00 H new ATOM 126 N ALA A 9 53.365 10.893 -0.181 1.00 0.00 N ATOM 127 CA ALA A 9 52.054 10.484 0.294 1.00 0.00 C ATOM 128 C ALA A 9 50.975 10.864 -0.715 1.00 0.00 C ATOM 129 O ALA A 9 50.055 11.614 -0.395 1.00 0.00 O ATOM 130 CB ALA A 9 51.763 11.132 1.638 1.00 0.00 C ATOM 0 H ALA A 9 54.047 10.136 -0.238 1.00 0.00 H new ATOM 0 HA ALA A 9 52.050 9.400 0.412 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.779 10.820 1.987 1.00 0.00 H new ATOM 0 HB2 ALA A 9 52.518 10.825 2.361 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.783 12.217 1.531 1.00 0.00 H new ATOM 136 N ILE A 10 51.104 10.332 -1.933 1.00 0.00 N ATOM 137 CA ILE A 10 50.147 10.595 -3.019 1.00 0.00 C ATOM 138 C ILE A 10 49.586 12.023 -2.957 1.00 0.00 C ATOM 139 O ILE A 10 48.469 12.248 -2.488 1.00 0.00 O ATOM 140 CB ILE A 10 48.972 9.574 -3.000 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.466 9.380 -1.559 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.448 8.220 -3.550 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.214 8.484 -1.542 1.00 0.00 C ATOM 0 H ILE A 10 51.868 9.710 -2.197 1.00 0.00 H new ATOM 0 HA ILE A 10 50.701 10.483 -3.951 1.00 0.00 H new ATOM 0 HB ILE A 10 48.164 9.960 -3.622 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.250 8.931 -0.950 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.233 10.348 -1.116 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.621 7.510 -3.534 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.798 8.346 -4.574 1.00 0.00 H new ATOM 0 HG23 ILE A 10 50.263 7.842 -2.932 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.871 8.358 -0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.426 8.949 -2.134 1.00 0.00 H new ATOM 0 HD13 ILE A 10 47.458 7.510 -1.965 1.00 0.00 H new ATOM 155 N HIS A 11 50.369 12.980 -3.449 1.00 0.00 N ATOM 156 CA HIS A 11 49.948 14.380 -3.465 1.00 0.00 C ATOM 157 C HIS A 11 49.349 14.789 -2.121 1.00 0.00 C ATOM 158 O HIS A 11 48.643 15.794 -2.024 1.00 0.00 O ATOM 159 CB HIS A 11 48.914 14.600 -4.573 1.00 0.00 C ATOM 160 CG HIS A 11 48.676 16.075 -4.762 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.394 17.034 -4.065 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.807 16.768 -5.568 1.00 0.00 C ATOM 163 CE1 HIS A 11 48.948 18.241 -4.460 1.00 0.00 C ATOM 164 NE2 HIS A 11 47.980 18.136 -5.375 1.00 0.00 N ATOM 0 H HIS A 11 51.296 12.813 -3.841 1.00 0.00 H new ATOM 0 HA HIS A 11 50.827 14.996 -3.654 1.00 0.00 H new ATOM 0 HB2 HIS A 11 49.266 14.157 -5.505 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.980 14.101 -4.315 1.00 0.00 H new ATOM 0 HD2 HIS A 11 47.097 16.320 -6.248 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.326 19.180 -4.083 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.476 18.895 -5.834 1.00 0.00 H new ATOM 172 N GLY A 12 49.637 14.005 -1.088 1.00 0.00 N ATOM 173 CA GLY A 12 49.127 14.291 0.242 1.00 0.00 C ATOM 174 C GLY A 12 47.665 13.913 0.385 1.00 0.00 C ATOM 175 O GLY A 12 46.809 14.772 0.600 1.00 0.00 O ATOM 0 H GLY A 12 50.219 13.170 -1.148 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.716 13.747 0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.249 15.353 0.456 1.00 0.00 H new ATOM 179 N GLY A 13 47.380 12.620 0.267 1.00 0.00 N ATOM 180 CA GLY A 13 46.018 12.135 0.387 1.00 0.00 C ATOM 181 C GLY A 13 45.056 12.903 -0.494 1.00 0.00 C ATOM 182 O GLY A 13 43.841 12.773 -0.358 1.00 0.00 O ATOM 0 H GLY A 13 48.075 11.895 0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.986 11.078 0.121 1.00 0.00 H new ATOM 0 HA3 GLY A 13 45.697 12.212 1.426 1.00 0.00 H new ATOM 186 N ARG A 14 45.597 13.708 -1.404 1.00 0.00 N ATOM 187 CA ARG A 14 44.765 14.498 -2.312 1.00 0.00 C ATOM 188 C ARG A 14 44.361 13.650 -3.520 1.00 0.00 C ATOM 189 O ARG A 14 43.184 13.518 -3.836 1.00 0.00 O ATOM 190 CB ARG A 14 45.550 15.748 -2.769 1.00 0.00 C ATOM 191 CG ARG A 14 44.591 16.902 -3.106 1.00 0.00 C ATOM 192 CD ARG A 14 43.552 16.445 -4.136 1.00 0.00 C ATOM 193 NE ARG A 14 42.906 17.641 -4.748 1.00 0.00 N ATOM 194 CZ ARG A 14 42.303 18.515 -3.991 1.00 0.00 C ATOM 195 NH1 ARG A 14 41.027 18.393 -3.741 1.00 0.00 N ATOM 196 NH2 ARG A 14 42.974 19.513 -3.485 1.00 0.00 N ATOM 0 H ARG A 14 46.601 13.832 -1.534 1.00 0.00 H new ATOM 0 HA ARG A 14 43.860 14.816 -1.794 1.00 0.00 H new ATOM 0 HB2 ARG A 14 46.238 16.059 -1.983 1.00 0.00 H new ATOM 0 HB3 ARG A 14 46.154 15.504 -3.643 1.00 0.00 H new ATOM 0 HG2 ARG A 14 44.090 17.244 -2.200 1.00 0.00 H new ATOM 0 HG3 ARG A 14 45.154 17.749 -3.498 1.00 0.00 H new ATOM 0 HD2 ARG A 14 44.029 15.840 -4.907 1.00 0.00 H new ATOM 0 HD3 ARG A 14 42.801 15.816 -3.658 1.00 0.00 H new ATOM 0 HE ARG A 14 42.936 17.776 -5.759 1.00 0.00 H new ATOM 0 HH11 ARG A 14 40.502 17.614 -4.138 1.00 0.00 H new ATOM 0 HH12 ARG A 14 40.556 19.077 -3.149 1.00 0.00 H new ATOM 0 HH21 ARG A 14 43.970 19.610 -3.682 1.00 0.00 H new ATOM 0 HH22 ARG A 14 42.502 20.197 -2.893 1.00 0.00 H new ATOM 210 N PHE A 15 45.353 13.072 -4.182 1.00 0.00 N ATOM 211 CA PHE A 15 45.103 12.235 -5.354 1.00 0.00 C ATOM 212 C PHE A 15 44.295 11.003 -4.961 1.00 0.00 C ATOM 213 O PHE A 15 44.825 10.089 -4.330 1.00 0.00 O ATOM 214 CB PHE A 15 46.441 11.812 -5.971 1.00 0.00 C ATOM 215 CG PHE A 15 46.211 11.185 -7.333 1.00 0.00 C ATOM 216 CD1 PHE A 15 45.714 11.974 -8.395 1.00 0.00 C ATOM 217 CD2 PHE A 15 46.497 9.816 -7.548 1.00 0.00 C ATOM 218 CE1 PHE A 15 45.503 11.396 -9.666 1.00 0.00 C ATOM 219 CE2 PHE A 15 46.284 9.240 -8.819 1.00 0.00 C ATOM 220 CZ PHE A 15 45.787 10.030 -9.877 1.00 0.00 C ATOM 0 H PHE A 15 46.337 13.165 -3.931 1.00 0.00 H new ATOM 0 HA PHE A 15 44.530 12.805 -6.086 1.00 0.00 H new ATOM 0 HB2 PHE A 15 47.096 12.678 -6.066 1.00 0.00 H new ATOM 0 HB3 PHE A 15 46.945 11.102 -5.315 1.00 0.00 H new ATOM 0 HD1 PHE A 15 45.495 13.019 -8.234 1.00 0.00 H new ATOM 0 HD2 PHE A 15 46.879 9.211 -6.739 1.00 0.00 H new ATOM 0 HE1 PHE A 15 45.124 12.000 -10.477 1.00 0.00 H new ATOM 0 HE2 PHE A 15 46.501 8.195 -8.982 1.00 0.00 H new ATOM 0 HZ PHE A 15 45.624 9.589 -10.849 1.00 0.00 H new ATOM 230 N ILE A 16 43.003 10.998 -5.331 1.00 0.00 N ATOM 231 CA ILE A 16 42.091 9.885 -5.010 1.00 0.00 C ATOM 232 C ILE A 16 42.455 9.259 -3.660 1.00 0.00 C ATOM 233 O ILE A 16 43.113 8.222 -3.596 1.00 0.00 O ATOM 234 CB ILE A 16 42.107 8.790 -6.116 1.00 0.00 C ATOM 235 CG1 ILE A 16 43.553 8.530 -6.569 1.00 0.00 C ATOM 236 CG2 ILE A 16 41.281 9.255 -7.325 1.00 0.00 C ATOM 237 CD1 ILE A 16 43.602 7.366 -7.573 1.00 0.00 C ATOM 0 H ILE A 16 42.565 11.755 -5.855 1.00 0.00 H new ATOM 0 HA ILE A 16 41.085 10.300 -4.955 1.00 0.00 H new ATOM 0 HB ILE A 16 41.677 7.874 -5.710 1.00 0.00 H new ATOM 0 HG12 ILE A 16 43.964 9.430 -7.026 1.00 0.00 H new ATOM 0 HG13 ILE A 16 44.175 8.299 -5.704 1.00 0.00 H new ATOM 0 HG21 ILE A 16 41.297 8.484 -8.095 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.252 9.437 -7.014 1.00 0.00 H new ATOM 0 HG23 ILE A 16 41.707 10.175 -7.725 1.00 0.00 H new ATOM 0 HD11 ILE A 16 44.633 7.196 -7.883 1.00 0.00 H new ATOM 0 HD12 ILE A 16 43.211 6.464 -7.103 1.00 0.00 H new ATOM 0 HD13 ILE A 16 42.997 7.612 -8.445 1.00 0.00 H new ATOM 249 N HIS A 17 42.026 9.917 -2.590 1.00 0.00 N ATOM 250 CA HIS A 17 42.315 9.453 -1.245 1.00 0.00 C ATOM 251 C HIS A 17 41.581 10.337 -0.249 1.00 0.00 C ATOM 252 O HIS A 17 40.903 9.840 0.651 1.00 0.00 O ATOM 253 CB HIS A 17 43.822 9.508 -0.992 1.00 0.00 C ATOM 254 CG HIS A 17 44.118 9.156 0.443 1.00 0.00 C ATOM 255 ND1 HIS A 17 44.101 10.102 1.456 1.00 0.00 N ATOM 256 CD2 HIS A 17 44.439 7.966 1.047 1.00 0.00 C ATOM 257 CE1 HIS A 17 44.403 9.471 2.605 1.00 0.00 C ATOM 258 NE2 HIS A 17 44.617 8.167 2.412 1.00 0.00 N ATOM 0 H HIS A 17 41.476 10.775 -2.631 1.00 0.00 H new ATOM 0 HA HIS A 17 41.981 8.422 -1.128 1.00 0.00 H new ATOM 0 HB2 HIS A 17 44.336 8.815 -1.658 1.00 0.00 H new ATOM 0 HB3 HIS A 17 44.200 10.506 -1.216 1.00 0.00 H new ATOM 0 HD2 HIS A 17 44.538 7.018 0.540 1.00 0.00 H new ATOM 0 HE1 HIS A 17 44.465 9.959 3.566 1.00 0.00 H new ATOM 0 HE2 HIS A 17 44.859 7.468 3.115 1.00 0.00 H new ATOM 266 N GLY A 18 41.679 11.659 -0.438 1.00 0.00 N ATOM 267 CA GLY A 18 40.973 12.583 0.432 1.00 0.00 C ATOM 268 C GLY A 18 39.528 12.177 0.480 1.00 0.00 C ATOM 269 O GLY A 18 38.961 11.905 1.538 1.00 0.00 O ATOM 0 H GLY A 18 42.232 12.098 -1.174 1.00 0.00 H new ATOM 0 HA2 GLY A 18 41.405 12.567 1.433 1.00 0.00 H new ATOM 0 HA3 GLY A 18 41.068 13.603 0.060 1.00 0.00 H new ATOM 273 N MET A 19 38.974 12.064 -0.716 1.00 0.00 N ATOM 274 CA MET A 19 37.612 11.605 -0.913 1.00 0.00 C ATOM 275 C MET A 19 37.225 11.782 -2.364 1.00 0.00 C ATOM 276 O MET A 19 36.591 12.767 -2.744 1.00 0.00 O ATOM 277 CB MET A 19 36.595 12.278 0.065 1.00 0.00 C ATOM 278 CG MET A 19 36.004 11.240 1.034 1.00 0.00 C ATOM 279 SD MET A 19 34.914 12.071 2.218 1.00 0.00 S ATOM 280 CE MET A 19 33.400 12.005 1.226 1.00 0.00 C ATOM 0 H MET A 19 39.462 12.290 -1.583 1.00 0.00 H new ATOM 0 HA MET A 19 37.572 10.543 -0.669 1.00 0.00 H new ATOM 0 HB2 MET A 19 37.093 13.067 0.629 1.00 0.00 H new ATOM 0 HB3 MET A 19 35.794 12.750 -0.504 1.00 0.00 H new ATOM 0 HG2 MET A 19 35.447 10.485 0.479 1.00 0.00 H new ATOM 0 HG3 MET A 19 36.805 10.722 1.562 1.00 0.00 H new ATOM 0 HE1 MET A 19 32.583 12.472 1.777 1.00 0.00 H new ATOM 0 HE2 MET A 19 33.556 12.538 0.288 1.00 0.00 H new ATOM 0 HE3 MET A 19 33.148 10.966 1.016 1.00 0.00 H new ATOM 290 N ILE A 20 37.679 10.830 -3.186 1.00 0.00 N ATOM 291 CA ILE A 20 37.439 10.908 -4.615 1.00 0.00 C ATOM 292 C ILE A 20 38.162 12.153 -5.070 1.00 0.00 C ATOM 293 O ILE A 20 37.886 12.733 -6.117 1.00 0.00 O ATOM 294 CB ILE A 20 35.926 10.996 -4.956 1.00 0.00 C ATOM 295 CG1 ILE A 20 35.148 9.995 -4.080 1.00 0.00 C ATOM 296 CG2 ILE A 20 35.704 10.654 -6.441 1.00 0.00 C ATOM 297 CD1 ILE A 20 33.679 9.932 -4.522 1.00 0.00 C ATOM 0 H ILE A 20 38.206 10.011 -2.884 1.00 0.00 H new ATOM 0 HA ILE A 20 37.797 10.010 -5.118 1.00 0.00 H new ATOM 0 HB ILE A 20 35.572 12.009 -4.764 1.00 0.00 H new ATOM 0 HG12 ILE A 20 35.601 9.006 -4.156 1.00 0.00 H new ATOM 0 HG13 ILE A 20 35.208 10.294 -3.033 1.00 0.00 H new ATOM 0 HG21 ILE A 20 34.641 10.717 -6.674 1.00 0.00 H new ATOM 0 HG22 ILE A 20 36.255 11.360 -7.063 1.00 0.00 H new ATOM 0 HG23 ILE A 20 36.059 9.643 -6.638 1.00 0.00 H new ATOM 0 HD11 ILE A 20 33.141 9.221 -3.895 1.00 0.00 H new ATOM 0 HD12 ILE A 20 33.227 10.919 -4.423 1.00 0.00 H new ATOM 0 HD13 ILE A 20 33.626 9.611 -5.562 1.00 0.00 H new ATOM 309 N GLN A 21 39.064 12.567 -4.175 1.00 0.00 N ATOM 310 CA GLN A 21 39.862 13.779 -4.327 1.00 0.00 C ATOM 311 C GLN A 21 39.140 14.844 -3.539 1.00 0.00 C ATOM 312 O GLN A 21 39.121 16.020 -3.899 1.00 0.00 O ATOM 313 CB GLN A 21 40.023 14.204 -5.805 1.00 0.00 C ATOM 314 CG GLN A 21 41.228 15.140 -5.954 1.00 0.00 C ATOM 315 CD GLN A 21 41.343 15.595 -7.410 1.00 0.00 C ATOM 316 OE1 GLN A 21 41.369 14.781 -8.312 1.00 0.00 O ATOM 317 NE2 GLN A 21 41.414 16.868 -7.680 1.00 0.00 N ATOM 0 H GLN A 21 39.260 12.059 -3.313 1.00 0.00 H new ATOM 0 HA GLN A 21 40.877 13.614 -3.964 1.00 0.00 H new ATOM 0 HB2 GLN A 21 40.157 13.323 -6.433 1.00 0.00 H new ATOM 0 HB3 GLN A 21 39.118 14.705 -6.148 1.00 0.00 H new ATOM 0 HG2 GLN A 21 41.114 16.004 -5.300 1.00 0.00 H new ATOM 0 HG3 GLN A 21 42.140 14.627 -5.649 1.00 0.00 H new ATOM 0 HE21 GLN A 21 41.392 17.552 -6.923 1.00 0.00 H new ATOM 0 HE22 GLN A 21 41.491 17.181 -8.648 1.00 0.00 H new ATOM 326 N ASN A 22 38.512 14.381 -2.459 1.00 0.00 N ATOM 327 CA ASN A 22 37.731 15.240 -1.595 1.00 0.00 C ATOM 328 C ASN A 22 36.858 16.157 -2.431 1.00 0.00 C ATOM 329 O ASN A 22 36.798 17.367 -2.218 1.00 0.00 O ATOM 330 CB ASN A 22 38.654 16.001 -0.658 1.00 0.00 C ATOM 331 CG ASN A 22 37.841 16.985 0.186 1.00 0.00 C ATOM 332 OD1 ASN A 22 36.680 16.754 0.460 1.00 0.00 O ATOM 333 ND2 ASN A 22 38.406 18.082 0.613 1.00 0.00 N ATOM 0 H ASN A 22 38.535 13.404 -2.167 1.00 0.00 H new ATOM 0 HA ASN A 22 37.063 14.642 -0.974 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.184 15.303 -0.010 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.408 16.538 -1.233 1.00 0.00 H new ATOM 0 HD21 ASN A 22 37.873 18.744 1.176 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.381 18.276 0.383 1.00 0.00 H new ATOM 340 N HIS A 23 36.177 15.536 -3.393 1.00 0.00 N ATOM 341 CA HIS A 23 35.287 16.271 -4.288 1.00 0.00 C ATOM 342 C HIS A 23 33.990 16.632 -3.571 1.00 0.00 C ATOM 343 O HIS A 23 33.558 15.929 -2.656 1.00 0.00 O ATOM 344 CB HIS A 23 34.971 15.425 -5.522 1.00 0.00 C ATOM 345 CG HIS A 23 34.209 16.257 -6.517 1.00 0.00 C ATOM 346 ND1 HIS A 23 34.834 17.177 -7.345 1.00 0.00 N ATOM 347 CD2 HIS A 23 32.872 16.320 -6.828 1.00 0.00 C ATOM 348 CE1 HIS A 23 33.883 17.749 -8.106 1.00 0.00 C ATOM 349 NE2 HIS A 23 32.670 17.263 -7.832 1.00 0.00 N ATOM 0 H HIS A 23 36.224 14.533 -3.571 1.00 0.00 H new ATOM 0 HA HIS A 23 35.788 17.189 -4.597 1.00 0.00 H new ATOM 0 HB2 HIS A 23 35.894 15.057 -5.970 1.00 0.00 H new ATOM 0 HB3 HIS A 23 34.385 14.551 -5.237 1.00 0.00 H new ATOM 0 HD2 HIS A 23 32.096 15.728 -6.364 1.00 0.00 H new ATOM 0 HE1 HIS A 23 34.077 18.509 -8.848 1.00 0.00 H new ATOM 0 HE2 HIS A 23 31.785 17.526 -8.265 1.00 0.00 H new ATOM 357 N HIS A 24 33.370 17.730 -3.993 1.00 0.00 N ATOM 358 CA HIS A 24 32.121 18.175 -3.385 1.00 0.00 C ATOM 359 C HIS A 24 32.286 18.328 -1.876 1.00 0.00 C ATOM 360 O HIS A 24 31.530 19.053 -1.229 1.00 0.00 O ATOM 361 CB HIS A 24 31.008 17.167 -3.679 1.00 0.00 C ATOM 362 CG HIS A 24 29.686 17.732 -3.237 1.00 0.00 C ATOM 363 ND1 HIS A 24 29.289 17.731 -1.908 1.00 0.00 N ATOM 364 CD2 HIS A 24 28.659 18.317 -3.934 1.00 0.00 C ATOM 365 CE1 HIS A 24 28.071 18.300 -1.849 1.00 0.00 C ATOM 366 NE2 HIS A 24 27.641 18.676 -3.056 1.00 0.00 N ATOM 0 H HIS A 24 33.710 18.325 -4.749 1.00 0.00 H new ATOM 0 HA HIS A 24 31.855 19.143 -3.811 1.00 0.00 H new ATOM 0 HB2 HIS A 24 30.980 16.941 -4.745 1.00 0.00 H new ATOM 0 HB3 HIS A 24 31.206 16.229 -3.160 1.00 0.00 H new ATOM 0 HD2 HIS A 24 28.643 18.475 -5.002 1.00 0.00 H new ATOM 0 HE1 HIS A 24 27.510 18.436 -0.936 1.00 0.00 H new ATOM 0 HE2 HIS A 24 26.756 19.129 -3.285 1.00 0.00 H new TER 374 HIS A 24