USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 270 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 Set 1.1: A 14 HIS : no HD1:sc= -4.55! K(o=-4.6!,f=-2.1) USER MOD Set 1.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ 154:sc= 0.0374 (180deg=-0.224) USER MOD Single : A 6 HIS : no HD1:sc= -0.464 X(o=-0.46,f=-0.19) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -0.733 K(o=-0.73,f=-1.6) USER MOD Single : A 15 GLN : amide:sc= -2.34! C(o=-2.3!,f=-3.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.62 K(o=-1.6,f=-1.1) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl -129:sc= -0.0181 (180deg=-0.569) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -29.016 2.409 -2.954 1.00 0.00 N ATOM 2 CA ASP A 1 -28.039 3.388 -2.509 1.00 0.00 C ATOM 3 C ASP A 1 -27.102 2.738 -1.488 1.00 0.00 C ATOM 4 O ASP A 1 -27.496 1.815 -0.779 1.00 0.00 O ATOM 5 CB ASP A 1 -28.720 4.581 -1.835 1.00 0.00 C ATOM 6 CG ASP A 1 -29.950 4.232 -0.994 1.00 0.00 C ATOM 7 OD1 ASP A 1 -29.769 3.495 -0.001 1.00 0.00 O ATOM 8 OD2 ASP A 1 -31.044 4.710 -1.365 1.00 0.00 O ATOM 0 H1 ASP A 1 -29.878 2.898 -3.271 1.00 0.00 H new ATOM 0 H2 ASP A 1 -28.621 1.858 -3.742 1.00 0.00 H new ATOM 0 H3 ASP A 1 -29.250 1.770 -2.168 1.00 0.00 H new ATOM 0 HA ASP A 1 -27.488 3.736 -3.383 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -27.993 5.083 -1.197 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -29.015 5.294 -2.604 1.00 0.00 H new ATOM 12 N ALA A 2 -25.880 3.249 -1.446 1.00 0.00 N ATOM 13 CA ALA A 2 -24.884 2.731 -0.524 1.00 0.00 C ATOM 14 C ALA A 2 -24.571 1.276 -0.882 1.00 0.00 C ATOM 15 O ALA A 2 -24.215 0.482 -0.013 1.00 0.00 O ATOM 16 CB ALA A 2 -25.391 2.880 0.912 1.00 0.00 C ATOM 0 H ALA A 2 -25.557 4.016 -2.036 1.00 0.00 H new ATOM 0 HA ALA A 2 -23.956 3.298 -0.604 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -24.644 2.491 1.604 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -25.571 3.933 1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -26.320 2.322 1.030 1.00 0.00 H new ATOM 22 N GLU A 3 -24.717 0.971 -2.163 1.00 0.00 N ATOM 23 CA GLU A 3 -24.454 -0.373 -2.647 1.00 0.00 C ATOM 24 C GLU A 3 -23.272 -0.366 -3.618 1.00 0.00 C ATOM 25 O GLU A 3 -22.513 -1.332 -3.684 1.00 0.00 O ATOM 26 CB GLU A 3 -25.700 -0.972 -3.304 1.00 0.00 C ATOM 27 CG GLU A 3 -25.836 -2.458 -2.967 1.00 0.00 C ATOM 28 CD GLU A 3 -26.607 -2.656 -1.659 1.00 0.00 C ATOM 29 OE1 GLU A 3 -26.187 -2.043 -0.654 1.00 0.00 O ATOM 30 OE2 GLU A 3 -27.599 -3.416 -1.695 1.00 0.00 O ATOM 0 H GLU A 3 -25.014 1.632 -2.881 1.00 0.00 H new ATOM 0 HA GLU A 3 -24.195 -1.001 -1.795 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -26.587 -0.436 -2.966 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -25.643 -0.844 -4.385 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -26.351 -2.973 -3.778 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -24.847 -2.907 -2.882 1.00 0.00 H new ATOM 35 N PHE A 4 -23.152 0.733 -4.347 1.00 0.00 N ATOM 36 CA PHE A 4 -22.076 0.878 -5.312 1.00 0.00 C ATOM 37 C PHE A 4 -21.878 2.347 -5.697 1.00 0.00 C ATOM 38 O PHE A 4 -20.747 2.811 -5.825 1.00 0.00 O ATOM 39 CB PHE A 4 -22.480 0.088 -6.558 1.00 0.00 C ATOM 40 CG PHE A 4 -22.218 -1.416 -6.452 1.00 0.00 C ATOM 41 CD1 PHE A 4 -21.020 -1.927 -6.841 1.00 0.00 C ATOM 42 CD2 PHE A 4 -23.185 -2.243 -5.969 1.00 0.00 C ATOM 43 CE1 PHE A 4 -20.778 -3.323 -6.743 1.00 0.00 C ATOM 44 CE2 PHE A 4 -22.944 -3.638 -5.871 1.00 0.00 C ATOM 45 CZ PHE A 4 -21.745 -4.149 -6.260 1.00 0.00 C ATOM 0 H PHE A 4 -23.783 1.532 -4.289 1.00 0.00 H new ATOM 0 HA PHE A 4 -21.143 0.512 -4.884 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -23.541 0.249 -6.750 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -21.937 0.482 -7.417 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -20.252 -1.271 -7.225 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -24.137 -1.837 -5.660 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -19.826 -3.729 -7.052 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -23.712 -4.293 -5.488 1.00 0.00 H new ATOM 0 HZ PHE A 4 -21.561 -5.211 -6.185 1.00 0.00 H new ATOM 54 N ARG A 5 -22.996 3.035 -5.870 1.00 0.00 N ATOM 55 CA ARG A 5 -22.961 4.441 -6.236 1.00 0.00 C ATOM 56 C ARG A 5 -22.276 5.259 -5.138 1.00 0.00 C ATOM 57 O ARG A 5 -21.839 6.383 -5.379 1.00 0.00 O ATOM 58 CB ARG A 5 -24.372 4.986 -6.464 1.00 0.00 C ATOM 59 CG ARG A 5 -24.574 5.389 -7.926 1.00 0.00 C ATOM 60 CD ARG A 5 -23.996 6.781 -8.197 1.00 0.00 C ATOM 61 NE ARG A 5 -24.985 7.819 -7.830 1.00 0.00 N ATOM 62 CZ ARG A 5 -26.045 8.146 -8.581 1.00 0.00 C ATOM 63 NH1 ARG A 5 -26.261 7.516 -9.744 1.00 0.00 N ATOM 64 NH2 ARG A 5 -26.890 9.101 -8.169 1.00 0.00 N ATOM 0 H ARG A 5 -23.933 2.645 -5.764 1.00 0.00 H new ATOM 0 HA ARG A 5 -22.396 4.528 -7.164 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -25.107 4.230 -6.186 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -24.542 5.848 -5.819 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -24.094 4.659 -8.578 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -25.637 5.380 -8.166 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -23.079 6.921 -7.624 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -23.731 6.875 -9.250 1.00 0.00 H new ATOM 0 HE ARG A 5 -24.851 8.317 -6.950 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -25.619 6.788 -10.057 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -27.068 7.764 -10.316 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -26.726 9.579 -7.283 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -27.697 9.350 -8.741 1.00 0.00 H new ATOM 75 N HIS A 6 -22.204 4.662 -3.958 1.00 0.00 N ATOM 76 CA HIS A 6 -21.581 5.321 -2.824 1.00 0.00 C ATOM 77 C HIS A 6 -20.161 4.782 -2.634 1.00 0.00 C ATOM 78 O HIS A 6 -19.210 5.554 -2.515 1.00 0.00 O ATOM 79 CB HIS A 6 -22.443 5.174 -1.569 1.00 0.00 C ATOM 80 CG HIS A 6 -22.550 6.437 -0.746 1.00 0.00 C ATOM 81 ND1 HIS A 6 -23.198 6.482 0.475 1.00 0.00 N ATOM 82 CD2 HIS A 6 -22.086 7.696 -0.983 1.00 0.00 C ATOM 83 CE1 HIS A 6 -23.122 7.719 0.945 1.00 0.00 C ATOM 84 NE2 HIS A 6 -22.432 8.470 0.038 1.00 0.00 N ATOM 0 H HIS A 6 -22.567 3.729 -3.763 1.00 0.00 H new ATOM 0 HA HIS A 6 -21.504 6.391 -3.018 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -23.444 4.858 -1.863 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -22.028 4.381 -0.947 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -21.531 8.011 -1.854 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -23.533 8.070 1.880 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -22.218 9.463 0.130 1.00 0.00 H new ATOM 92 N ASP A 7 -20.061 3.462 -2.611 1.00 0.00 N ATOM 93 CA ASP A 7 -18.775 2.810 -2.438 1.00 0.00 C ATOM 94 C ASP A 7 -17.796 3.337 -3.490 1.00 0.00 C ATOM 95 O ASP A 7 -16.630 3.587 -3.189 1.00 0.00 O ATOM 96 CB ASP A 7 -18.894 1.296 -2.619 1.00 0.00 C ATOM 97 CG ASP A 7 -19.950 0.621 -1.742 1.00 0.00 C ATOM 98 OD1 ASP A 7 -20.418 1.295 -0.798 1.00 0.00 O ATOM 99 OD2 ASP A 7 -20.266 -0.552 -2.034 1.00 0.00 O ATOM 0 H ASP A 7 -20.851 2.825 -2.710 1.00 0.00 H new ATOM 0 HA ASP A 7 -18.422 3.024 -1.429 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -19.124 1.087 -3.664 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -17.925 0.843 -2.409 1.00 0.00 H new ATOM 103 N SER A 8 -18.307 3.489 -4.703 1.00 0.00 N ATOM 104 CA SER A 8 -17.493 3.981 -5.801 1.00 0.00 C ATOM 105 C SER A 8 -16.943 5.368 -5.466 1.00 0.00 C ATOM 106 O SER A 8 -15.862 5.738 -5.918 1.00 0.00 O ATOM 107 CB SER A 8 -18.295 4.029 -7.104 1.00 0.00 C ATOM 108 OG SER A 8 -17.487 4.406 -8.215 1.00 0.00 O ATOM 0 H SER A 8 -19.275 3.280 -4.949 1.00 0.00 H new ATOM 0 HA SER A 8 -16.660 3.292 -5.943 1.00 0.00 H new ATOM 0 HB2 SER A 8 -18.738 3.051 -7.293 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.118 4.736 -6.997 1.00 0.00 H new ATOM 0 HG SER A 8 -18.035 4.423 -9.027 1.00 0.00 H new ATOM 113 N GLY A 9 -17.716 6.099 -4.674 1.00 0.00 N ATOM 114 CA GLY A 9 -17.320 7.438 -4.271 1.00 0.00 C ATOM 115 C GLY A 9 -15.996 7.412 -3.503 1.00 0.00 C ATOM 116 O GLY A 9 -15.407 8.458 -3.239 1.00 0.00 O ATOM 0 H GLY A 9 -18.613 5.789 -4.301 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -17.221 8.072 -5.152 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -18.098 7.879 -3.647 1.00 0.00 H new ATOM 120 N TYR A 10 -15.568 6.204 -3.167 1.00 0.00 N ATOM 121 CA TYR A 10 -14.325 6.027 -2.437 1.00 0.00 C ATOM 122 C TYR A 10 -13.223 5.487 -3.350 1.00 0.00 C ATOM 123 O TYR A 10 -12.204 6.146 -3.555 1.00 0.00 O ATOM 124 CB TYR A 10 -14.620 4.995 -1.347 1.00 0.00 C ATOM 125 CG TYR A 10 -13.618 3.839 -1.297 1.00 0.00 C ATOM 126 CD1 TYR A 10 -12.423 3.991 -0.624 1.00 0.00 C ATOM 127 CD2 TYR A 10 -13.909 2.645 -1.926 1.00 0.00 C ATOM 128 CE1 TYR A 10 -11.480 2.903 -0.578 1.00 0.00 C ATOM 129 CE2 TYR A 10 -12.966 1.557 -1.879 1.00 0.00 C ATOM 130 CZ TYR A 10 -11.798 1.741 -1.208 1.00 0.00 C ATOM 131 OH TYR A 10 -10.907 0.714 -1.164 1.00 0.00 O ATOM 0 H TYR A 10 -16.060 5.338 -3.387 1.00 0.00 H new ATOM 0 HA TYR A 10 -13.980 6.978 -2.031 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -14.629 5.496 -0.379 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -15.619 4.590 -1.506 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -12.195 4.925 -0.132 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.844 2.527 -2.453 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.541 3.008 -0.055 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -13.182 0.617 -2.365 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.268 -0.053 -1.656 1.00 0.00 H new ATOM 140 N GLU A 11 -13.463 4.294 -3.872 1.00 0.00 N ATOM 141 CA GLU A 11 -12.503 3.658 -4.759 1.00 0.00 C ATOM 142 C GLU A 11 -11.999 4.658 -5.800 1.00 0.00 C ATOM 143 O GLU A 11 -10.794 4.860 -5.940 1.00 0.00 O ATOM 144 CB GLU A 11 -13.111 2.425 -5.432 1.00 0.00 C ATOM 145 CG GLU A 11 -14.270 2.817 -6.351 1.00 0.00 C ATOM 146 CD GLU A 11 -15.139 1.604 -6.684 1.00 0.00 C ATOM 147 OE1 GLU A 11 -15.842 1.140 -5.762 1.00 0.00 O ATOM 148 OE2 GLU A 11 -15.082 1.170 -7.855 1.00 0.00 O ATOM 0 H GLU A 11 -14.308 3.750 -3.698 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.653 3.324 -4.163 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -12.345 1.906 -6.008 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -13.465 1.729 -4.672 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -14.878 3.583 -5.869 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -13.879 3.252 -7.271 1.00 0.00 H new ATOM 153 N VAL A 12 -12.946 5.259 -6.506 1.00 0.00 N ATOM 154 CA VAL A 12 -12.614 6.233 -7.530 1.00 0.00 C ATOM 155 C VAL A 12 -11.924 7.434 -6.882 1.00 0.00 C ATOM 156 O VAL A 12 -11.210 8.181 -7.549 1.00 0.00 O ATOM 157 CB VAL A 12 -13.870 6.618 -8.314 1.00 0.00 C ATOM 158 CG1 VAL A 12 -14.806 7.480 -7.464 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.506 7.328 -9.621 1.00 0.00 C ATOM 0 H VAL A 12 -13.945 5.089 -6.388 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.916 5.806 -8.250 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.399 5.700 -8.568 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -15.691 7.739 -8.046 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -15.106 6.924 -6.576 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -14.289 8.392 -7.164 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.417 7.591 -10.158 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.942 8.234 -9.398 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.899 6.666 -10.238 1.00 0.00 H new ATOM 169 N HIS A 13 -12.161 7.584 -5.586 1.00 0.00 N ATOM 170 CA HIS A 13 -11.571 8.683 -4.839 1.00 0.00 C ATOM 171 C HIS A 13 -10.173 8.285 -4.362 1.00 0.00 C ATOM 172 O HIS A 13 -9.173 8.807 -4.856 1.00 0.00 O ATOM 173 CB HIS A 13 -12.488 9.112 -3.693 1.00 0.00 C ATOM 174 CG HIS A 13 -13.102 10.480 -3.878 1.00 0.00 C ATOM 175 ND1 HIS A 13 -14.172 10.930 -3.125 1.00 0.00 N ATOM 176 CD2 HIS A 13 -12.783 11.491 -4.737 1.00 0.00 C ATOM 177 CE1 HIS A 13 -14.477 12.157 -3.522 1.00 0.00 C ATOM 178 NE2 HIS A 13 -13.615 12.503 -4.522 1.00 0.00 N ATOM 0 H HIS A 13 -12.753 6.963 -5.035 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.463 9.553 -5.487 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.287 8.378 -3.586 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.919 9.103 -2.763 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -14.646 10.406 -2.389 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.988 11.471 -5.468 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.269 12.775 -3.124 1.00 0.00 H new ATOM 186 N HIS A 14 -10.146 7.365 -3.409 1.00 0.00 N ATOM 187 CA HIS A 14 -8.885 6.893 -2.860 1.00 0.00 C ATOM 188 C HIS A 14 -7.767 7.115 -3.879 1.00 0.00 C ATOM 189 O HIS A 14 -6.803 7.829 -3.601 1.00 0.00 O ATOM 190 CB HIS A 14 -9.001 5.433 -2.414 1.00 0.00 C ATOM 191 CG HIS A 14 -7.885 4.980 -1.504 1.00 0.00 C ATOM 192 ND1 HIS A 14 -7.891 3.751 -0.866 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.731 5.602 -1.131 1.00 0.00 C ATOM 194 CE1 HIS A 14 -6.784 3.649 -0.145 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.068 4.797 -0.309 1.00 0.00 N ATOM 0 H HIS A 14 -10.976 6.934 -3.003 1.00 0.00 H new ATOM 0 HA HIS A 14 -8.634 7.467 -1.968 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.953 5.295 -1.902 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.018 4.794 -3.297 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.410 6.583 -1.450 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.499 2.805 0.465 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.170 5.004 0.128 1.00 0.00 H new ATOM 203 N GLN A 15 -7.931 6.492 -5.036 1.00 0.00 N ATOM 204 CA GLN A 15 -6.947 6.613 -6.098 1.00 0.00 C ATOM 205 C GLN A 15 -6.588 8.084 -6.322 1.00 0.00 C ATOM 206 O GLN A 15 -5.657 8.392 -7.066 1.00 0.00 O ATOM 207 CB GLN A 15 -7.452 5.970 -7.390 1.00 0.00 C ATOM 208 CG GLN A 15 -6.286 5.451 -8.237 1.00 0.00 C ATOM 209 CD GLN A 15 -6.227 3.923 -8.214 1.00 0.00 C ATOM 210 OE1 GLN A 15 -5.293 3.320 -7.711 1.00 0.00 O ATOM 211 NE2 GLN A 15 -7.274 3.333 -8.785 1.00 0.00 N ATOM 0 H GLN A 15 -8.731 5.901 -5.262 1.00 0.00 H new ATOM 0 HA GLN A 15 -6.046 6.080 -5.794 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.127 5.148 -7.152 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.026 6.698 -7.963 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.396 5.798 -9.264 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.348 5.860 -7.860 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.022 3.899 -9.187 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.329 2.315 -8.821 1.00 0.00 H new ATOM 218 N LYS A 16 -7.343 8.953 -5.667 1.00 0.00 N ATOM 219 CA LYS A 16 -7.116 10.381 -5.786 1.00 0.00 C ATOM 220 C LYS A 16 -5.634 10.637 -6.073 1.00 0.00 C ATOM 221 O LYS A 16 -5.292 11.551 -6.820 1.00 0.00 O ATOM 222 CB LYS A 16 -7.636 11.113 -4.547 1.00 0.00 C ATOM 223 CG LYS A 16 -6.484 11.715 -3.740 1.00 0.00 C ATOM 224 CD LYS A 16 -6.421 11.109 -2.338 1.00 0.00 C ATOM 225 CE LYS A 16 -5.392 9.977 -2.276 1.00 0.00 C ATOM 226 NZ LYS A 16 -5.648 9.107 -1.105 1.00 0.00 N ATOM 0 H LYS A 16 -8.114 8.694 -5.051 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.679 10.785 -6.627 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.324 11.902 -4.849 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.200 10.421 -3.922 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.541 11.539 -4.259 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.612 12.795 -3.668 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.161 11.882 -1.615 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.403 10.728 -2.058 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.436 9.387 -3.191 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.387 10.394 -2.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.941 8.345 -1.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.583 9.670 -0.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.600 8.694 -1.181 1.00 0.00 H new ATOM 236 N LEU A 17 -4.796 9.811 -5.462 1.00 0.00 N ATOM 237 CA LEU A 17 -3.360 9.935 -5.643 1.00 0.00 C ATOM 238 C LEU A 17 -2.713 8.555 -5.511 1.00 0.00 C ATOM 239 O LEU A 17 -1.660 8.302 -6.093 1.00 0.00 O ATOM 240 CB LEU A 17 -2.787 10.978 -4.680 1.00 0.00 C ATOM 241 CG LEU A 17 -2.583 12.381 -5.255 1.00 0.00 C ATOM 242 CD1 LEU A 17 -2.934 13.453 -4.221 1.00 0.00 C ATOM 243 CD2 LEU A 17 -1.163 12.550 -5.796 1.00 0.00 C ATOM 0 H LEU A 17 -5.084 9.054 -4.842 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.132 10.300 -6.644 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.452 11.053 -3.819 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.828 10.615 -4.311 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.265 12.509 -6.096 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.780 14.441 -4.655 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.977 13.345 -3.925 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.295 13.338 -3.346 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.044 13.556 -6.199 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.446 12.395 -4.990 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.985 11.820 -6.585 1.00 0.00 H new ATOM 254 N VAL A 18 -3.370 7.699 -4.741 1.00 0.00 N ATOM 255 CA VAL A 18 -2.872 6.353 -4.526 1.00 0.00 C ATOM 256 C VAL A 18 -2.066 5.909 -5.750 1.00 0.00 C ATOM 257 O VAL A 18 -0.839 5.863 -5.705 1.00 0.00 O ATOM 258 CB VAL A 18 -4.033 5.411 -4.201 1.00 0.00 C ATOM 259 CG1 VAL A 18 -3.575 4.266 -3.293 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.199 6.175 -3.572 1.00 0.00 C ATOM 0 H VAL A 18 -4.243 7.913 -4.259 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.200 6.327 -3.668 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.382 4.976 -5.137 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.420 3.612 -3.078 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.793 3.695 -3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.186 4.675 -2.360 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.011 5.482 -3.351 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.867 6.651 -2.649 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.552 6.937 -4.267 1.00 0.00 H new ATOM 270 N PHE A 19 -2.792 5.594 -6.813 1.00 0.00 N ATOM 271 CA PHE A 19 -2.161 5.155 -8.046 1.00 0.00 C ATOM 272 C PHE A 19 -0.965 6.044 -8.396 1.00 0.00 C ATOM 273 O PHE A 19 -0.013 5.589 -9.029 1.00 0.00 O ATOM 274 CB PHE A 19 -3.211 5.275 -9.153 1.00 0.00 C ATOM 275 CG PHE A 19 -3.539 6.716 -9.547 1.00 0.00 C ATOM 276 CD1 PHE A 19 -3.767 7.649 -8.584 1.00 0.00 C ATOM 277 CD2 PHE A 19 -3.603 7.063 -10.860 1.00 0.00 C ATOM 278 CE1 PHE A 19 -4.072 8.987 -8.951 1.00 0.00 C ATOM 279 CE2 PHE A 19 -3.908 8.401 -11.226 1.00 0.00 C ATOM 280 CZ PHE A 19 -4.136 9.334 -10.264 1.00 0.00 C ATOM 0 H PHE A 19 -3.811 5.634 -6.846 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.800 4.132 -7.936 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.857 4.740 -10.034 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.126 4.781 -8.826 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.716 7.373 -7.541 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.422 6.322 -11.624 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.253 9.729 -8.187 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.959 8.677 -12.269 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.368 10.351 -10.543 1.00 0.00 H new ATOM 289 N PHE A 20 -1.054 7.295 -7.970 1.00 0.00 N ATOM 290 CA PHE A 20 0.008 8.253 -8.230 1.00 0.00 C ATOM 291 C PHE A 20 1.159 8.076 -7.239 1.00 0.00 C ATOM 292 O PHE A 20 2.246 7.639 -7.615 1.00 0.00 O ATOM 293 CB PHE A 20 -0.593 9.647 -8.052 1.00 0.00 C ATOM 294 CG PHE A 20 -0.241 10.624 -9.176 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.025 11.109 -9.283 1.00 0.00 C ATOM 296 CD2 PHE A 20 -1.194 11.009 -10.067 1.00 0.00 C ATOM 297 CE1 PHE A 20 1.352 12.016 -10.325 1.00 0.00 C ATOM 298 CE2 PHE A 20 -0.867 11.916 -11.109 1.00 0.00 C ATOM 299 CZ PHE A 20 0.400 12.400 -11.217 1.00 0.00 C ATOM 0 H PHE A 20 -1.846 7.668 -7.446 1.00 0.00 H new ATOM 0 HA PHE A 20 0.403 8.107 -9.235 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.677 9.559 -7.988 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -0.250 10.061 -7.104 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.782 10.804 -8.575 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.200 10.625 -9.982 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.357 12.401 -10.409 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.624 12.222 -11.816 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.650 13.089 -12.011 1.00 0.00 H new ATOM 308 N ALA A 21 0.882 8.424 -5.990 1.00 0.00 N ATOM 309 CA ALA A 21 1.882 8.310 -4.943 1.00 0.00 C ATOM 310 C ALA A 21 2.267 6.840 -4.768 1.00 0.00 C ATOM 311 O ALA A 21 3.438 6.483 -4.882 1.00 0.00 O ATOM 312 CB ALA A 21 1.342 8.928 -3.652 1.00 0.00 C ATOM 0 H ALA A 21 -0.021 8.785 -5.681 1.00 0.00 H new ATOM 0 HA ALA A 21 2.785 8.857 -5.214 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.092 8.843 -2.866 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.112 9.980 -3.821 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.437 8.403 -3.348 1.00 0.00 H new ATOM 318 N GLU A 22 1.258 6.025 -4.495 1.00 0.00 N ATOM 319 CA GLU A 22 1.476 4.600 -4.305 1.00 0.00 C ATOM 320 C GLU A 22 2.552 4.095 -5.266 1.00 0.00 C ATOM 321 O GLU A 22 3.366 3.249 -4.903 1.00 0.00 O ATOM 322 CB GLU A 22 0.172 3.819 -4.480 1.00 0.00 C ATOM 323 CG GLU A 22 0.204 2.515 -3.679 1.00 0.00 C ATOM 324 CD GLU A 22 1.589 1.870 -3.737 1.00 0.00 C ATOM 325 OE1 GLU A 22 1.898 1.283 -4.797 1.00 0.00 O ATOM 326 OE2 GLU A 22 2.309 1.978 -2.721 1.00 0.00 O ATOM 0 H GLU A 22 0.287 6.324 -4.401 1.00 0.00 H new ATOM 0 HA GLU A 22 1.824 4.438 -3.285 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.669 4.430 -4.153 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.015 3.598 -5.536 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.065 2.715 -2.642 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.540 1.823 -4.074 1.00 0.00 H new ATOM 331 N ASP A 23 2.521 4.635 -6.476 1.00 0.00 N ATOM 332 CA ASP A 23 3.483 4.249 -7.493 1.00 0.00 C ATOM 333 C ASP A 23 4.869 4.768 -7.102 1.00 0.00 C ATOM 334 O ASP A 23 5.835 4.009 -7.075 1.00 0.00 O ATOM 335 CB ASP A 23 3.120 4.851 -8.853 1.00 0.00 C ATOM 336 CG ASP A 23 3.077 3.853 -10.011 1.00 0.00 C ATOM 337 OD1 ASP A 23 3.067 2.639 -9.714 1.00 0.00 O ATOM 338 OD2 ASP A 23 3.057 4.326 -11.168 1.00 0.00 O ATOM 0 H ASP A 23 1.844 5.337 -6.774 1.00 0.00 H new ATOM 0 HA ASP A 23 3.477 3.161 -7.566 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.146 5.333 -8.772 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.842 5.631 -9.092 1.00 0.00 H new ATOM 342 N VAL A 24 4.920 6.059 -6.807 1.00 0.00 N ATOM 343 CA VAL A 24 6.170 6.688 -6.418 1.00 0.00 C ATOM 344 C VAL A 24 6.487 6.328 -4.966 1.00 0.00 C ATOM 345 O VAL A 24 5.605 6.356 -4.109 1.00 0.00 O ATOM 346 CB VAL A 24 6.093 8.197 -6.657 1.00 0.00 C ATOM 347 CG1 VAL A 24 6.215 8.524 -8.147 1.00 0.00 C ATOM 348 CG2 VAL A 24 4.805 8.780 -6.071 1.00 0.00 C ATOM 0 H VAL A 24 4.116 6.686 -6.830 1.00 0.00 H new ATOM 0 HA VAL A 24 6.991 6.317 -7.031 1.00 0.00 H new ATOM 0 HB VAL A 24 6.935 8.661 -6.143 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.157 9.603 -8.289 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.171 8.160 -8.522 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.404 8.042 -8.693 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.775 9.854 -6.255 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.944 8.307 -6.543 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.777 8.595 -4.997 1.00 0.00 H new ATOM 358 N GLY A 25 7.749 6.000 -4.732 1.00 0.00 N ATOM 359 CA GLY A 25 8.192 5.634 -3.396 1.00 0.00 C ATOM 360 C GLY A 25 7.995 4.139 -3.144 1.00 0.00 C ATOM 361 O GLY A 25 8.853 3.489 -2.546 1.00 0.00 O ATOM 0 H GLY A 25 8.479 5.980 -5.444 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.244 5.891 -3.275 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.636 6.208 -2.655 1.00 0.00 H new ATOM 365 N SER A 26 6.863 3.635 -3.611 1.00 0.00 N ATOM 366 CA SER A 26 6.542 2.230 -3.442 1.00 0.00 C ATOM 367 C SER A 26 7.811 1.384 -3.575 1.00 0.00 C ATOM 368 O SER A 26 7.934 0.339 -2.938 1.00 0.00 O ATOM 369 CB SER A 26 5.495 1.777 -4.461 1.00 0.00 C ATOM 370 OG SER A 26 5.857 0.552 -5.092 1.00 0.00 O ATOM 0 H SER A 26 6.155 4.177 -4.107 1.00 0.00 H new ATOM 0 HA SER A 26 6.123 2.093 -2.445 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.533 1.657 -3.963 1.00 0.00 H new ATOM 0 HB3 SER A 26 5.368 2.551 -5.218 1.00 0.00 H new ATOM 0 HG SER A 26 5.162 0.297 -5.734 1.00 0.00 H new ATOM 375 N ASN A 27 8.722 1.868 -4.406 1.00 0.00 N ATOM 376 CA ASN A 27 9.977 1.170 -4.630 1.00 0.00 C ATOM 377 C ASN A 27 10.570 1.616 -5.968 1.00 0.00 C ATOM 378 O ASN A 27 9.935 1.474 -7.011 1.00 0.00 O ATOM 379 CB ASN A 27 9.763 -0.343 -4.687 1.00 0.00 C ATOM 380 CG ASN A 27 10.325 -1.025 -3.439 1.00 0.00 C ATOM 381 OD1 ASN A 27 11.498 -0.924 -3.119 1.00 0.00 O ATOM 382 ND2 ASN A 27 9.425 -1.723 -2.751 1.00 0.00 N ATOM 0 H ASN A 27 8.616 2.735 -4.933 1.00 0.00 H new ATOM 0 HA ASN A 27 10.648 1.407 -3.804 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.698 -0.560 -4.776 1.00 0.00 H new ATOM 0 HB3 ASN A 27 10.246 -0.749 -5.576 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.702 -2.214 -1.901 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.458 -1.767 -3.074 1.00 0.00 H new ATOM 388 N LYS A 28 11.783 2.146 -5.893 1.00 0.00 N ATOM 389 CA LYS A 28 12.470 2.612 -7.085 1.00 0.00 C ATOM 390 C LYS A 28 12.176 1.658 -8.244 1.00 0.00 C ATOM 391 O LYS A 28 11.416 1.992 -9.151 1.00 0.00 O ATOM 392 CB LYS A 28 13.962 2.798 -6.806 1.00 0.00 C ATOM 393 CG LYS A 28 14.446 1.822 -5.731 1.00 0.00 C ATOM 394 CD LYS A 28 14.609 2.526 -4.383 1.00 0.00 C ATOM 395 CE LYS A 28 16.066 2.489 -3.919 1.00 0.00 C ATOM 396 NZ LYS A 28 16.865 3.506 -4.636 1.00 0.00 N ATOM 0 H LYS A 28 12.307 2.263 -5.025 1.00 0.00 H new ATOM 0 HA LYS A 28 12.099 3.594 -7.378 1.00 0.00 H new ATOM 0 HB2 LYS A 28 14.529 2.644 -7.724 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.150 3.822 -6.484 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.735 1.002 -5.633 1.00 0.00 H new ATOM 0 HG3 LYS A 28 15.397 1.385 -6.034 1.00 0.00 H new ATOM 0 HD2 LYS A 28 14.276 3.561 -4.466 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.974 2.046 -3.639 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.116 2.669 -2.845 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.485 1.498 -4.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.851 3.467 -4.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 16.832 3.316 -5.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.475 4.451 -4.446 1.00 0.00 H new ATOM 406 N GLY A 29 12.795 0.489 -8.178 1.00 0.00 N ATOM 407 CA GLY A 29 12.609 -0.517 -9.211 1.00 0.00 C ATOM 408 C GLY A 29 11.142 -0.606 -9.630 1.00 0.00 C ATOM 409 O GLY A 29 10.839 -0.876 -10.792 1.00 0.00 O ATOM 0 H GLY A 29 13.426 0.215 -7.425 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.224 -0.272 -10.077 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.946 -1.487 -8.844 1.00 0.00 H new ATOM 413 N ALA A 30 10.266 -0.378 -8.661 1.00 0.00 N ATOM 414 CA ALA A 30 8.836 -0.429 -8.915 1.00 0.00 C ATOM 415 C ALA A 30 8.476 0.604 -9.984 1.00 0.00 C ATOM 416 O ALA A 30 7.329 0.674 -10.424 1.00 0.00 O ATOM 417 CB ALA A 30 8.077 -0.205 -7.608 1.00 0.00 C ATOM 0 H ALA A 30 10.520 -0.157 -7.698 1.00 0.00 H new ATOM 0 HA ALA A 30 8.548 -1.410 -9.294 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.005 -0.243 -7.799 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.346 -0.982 -6.893 1.00 0.00 H new ATOM 0 HB3 ALA A 30 8.338 0.771 -7.198 1.00 0.00 H new ATOM 423 N ILE A 31 9.475 1.382 -10.372 1.00 0.00 N ATOM 424 CA ILE A 31 9.279 2.409 -11.381 1.00 0.00 C ATOM 425 C ILE A 31 10.229 2.156 -12.553 1.00 0.00 C ATOM 426 O ILE A 31 10.321 2.971 -13.470 1.00 0.00 O ATOM 427 CB ILE A 31 9.420 3.803 -10.763 1.00 0.00 C ATOM 428 CG1 ILE A 31 8.348 4.041 -9.698 1.00 0.00 C ATOM 429 CG2 ILE A 31 9.408 4.885 -11.843 1.00 0.00 C ATOM 430 CD1 ILE A 31 8.981 4.303 -8.331 1.00 0.00 C ATOM 0 H ILE A 31 10.425 1.322 -10.005 1.00 0.00 H new ATOM 0 HA ILE A 31 8.265 2.363 -11.778 1.00 0.00 H new ATOM 0 HB ILE A 31 10.387 3.860 -10.263 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.728 4.891 -9.984 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.691 3.173 -9.638 1.00 0.00 H new ATOM 0 HG21 ILE A 31 9.510 5.865 -11.377 1.00 0.00 H new ATOM 0 HG22 ILE A 31 10.238 4.722 -12.530 1.00 0.00 H new ATOM 0 HG23 ILE A 31 8.468 4.840 -12.393 1.00 0.00 H new ATOM 0 HD11 ILE A 31 8.197 4.469 -7.593 1.00 0.00 H new ATOM 0 HD12 ILE A 31 9.580 3.442 -8.036 1.00 0.00 H new ATOM 0 HD13 ILE A 31 9.618 5.186 -8.388 1.00 0.00 H new ATOM 441 N ILE A 32 10.912 1.022 -12.485 1.00 0.00 N ATOM 442 CA ILE A 32 11.852 0.653 -13.529 1.00 0.00 C ATOM 443 C ILE A 32 11.768 -0.855 -13.773 1.00 0.00 C ATOM 444 O ILE A 32 10.780 -1.492 -13.412 1.00 0.00 O ATOM 445 CB ILE A 32 13.260 1.143 -13.182 1.00 0.00 C ATOM 446 CG1 ILE A 32 13.204 2.359 -12.254 1.00 0.00 C ATOM 447 CG2 ILE A 32 14.071 1.425 -14.448 1.00 0.00 C ATOM 448 CD1 ILE A 32 14.576 3.025 -12.141 1.00 0.00 C ATOM 0 H ILE A 32 10.833 0.348 -11.724 1.00 0.00 H new ATOM 0 HA ILE A 32 11.592 1.144 -14.467 1.00 0.00 H new ATOM 0 HB ILE A 32 13.774 0.348 -12.641 1.00 0.00 H new ATOM 0 HG12 ILE A 32 12.477 3.077 -12.633 1.00 0.00 H new ATOM 0 HG13 ILE A 32 12.862 2.051 -11.266 1.00 0.00 H new ATOM 0 HG21 ILE A 32 15.067 1.772 -14.172 1.00 0.00 H new ATOM 0 HG22 ILE A 32 14.155 0.512 -15.037 1.00 0.00 H new ATOM 0 HG23 ILE A 32 13.570 2.193 -15.038 1.00 0.00 H new ATOM 0 HD11 ILE A 32 14.509 3.886 -11.476 1.00 0.00 H new ATOM 0 HD12 ILE A 32 15.295 2.311 -11.739 1.00 0.00 H new ATOM 0 HD13 ILE A 32 14.904 3.353 -13.128 1.00 0.00 H new ATOM 459 N GLY A 33 12.818 -1.383 -14.386 1.00 0.00 N ATOM 460 CA GLY A 33 12.876 -2.804 -14.683 1.00 0.00 C ATOM 461 C GLY A 33 11.502 -3.334 -15.099 1.00 0.00 C ATOM 462 O GLY A 33 11.139 -3.272 -16.272 1.00 0.00 O ATOM 0 H GLY A 33 13.636 -0.851 -14.685 1.00 0.00 H new ATOM 0 HA2 GLY A 33 13.596 -2.983 -15.482 1.00 0.00 H new ATOM 0 HA3 GLY A 33 13.230 -3.348 -13.807 1.00 0.00 H new ATOM 466 N LEU A 34 10.776 -3.841 -14.113 1.00 0.00 N ATOM 467 CA LEU A 34 9.451 -4.381 -14.363 1.00 0.00 C ATOM 468 C LEU A 34 8.643 -3.379 -15.191 1.00 0.00 C ATOM 469 O LEU A 34 7.706 -3.759 -15.891 1.00 0.00 O ATOM 470 CB LEU A 34 8.777 -4.774 -13.046 1.00 0.00 C ATOM 471 CG LEU A 34 7.261 -4.581 -12.984 1.00 0.00 C ATOM 472 CD1 LEU A 34 6.541 -5.608 -13.862 1.00 0.00 C ATOM 473 CD2 LEU A 34 6.761 -4.613 -11.539 1.00 0.00 C ATOM 0 H LEU A 34 11.080 -3.889 -13.141 1.00 0.00 H new ATOM 0 HA LEU A 34 9.518 -5.298 -14.949 1.00 0.00 H new ATOM 0 HB2 LEU A 34 8.998 -5.823 -12.847 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.230 -4.194 -12.242 1.00 0.00 H new ATOM 0 HG LEU A 34 7.027 -3.594 -13.383 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.464 -5.449 -13.800 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.866 -5.494 -14.896 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.780 -6.614 -13.516 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.680 -4.473 -11.525 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.009 -5.575 -11.090 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.238 -3.814 -10.971 1.00 0.00 H new ATOM 484 N MET A 35 9.038 -2.117 -15.083 1.00 0.00 N ATOM 485 CA MET A 35 8.363 -1.059 -15.813 1.00 0.00 C ATOM 486 C MET A 35 9.134 -0.690 -17.082 1.00 0.00 C ATOM 487 O MET A 35 8.565 -0.128 -18.018 1.00 0.00 O ATOM 488 CB MET A 35 8.232 0.175 -14.918 1.00 0.00 C ATOM 489 CG MET A 35 6.784 0.371 -14.464 1.00 0.00 C ATOM 490 SD MET A 35 6.592 1.980 -13.714 1.00 0.00 S ATOM 491 CE MET A 35 4.815 2.126 -13.741 1.00 0.00 C ATOM 0 H MET A 35 9.816 -1.806 -14.501 1.00 0.00 H new ATOM 0 HA MET A 35 7.375 -1.416 -16.102 1.00 0.00 H new ATOM 0 HB2 MET A 35 8.879 0.067 -14.047 1.00 0.00 H new ATOM 0 HB3 MET A 35 8.570 1.059 -15.459 1.00 0.00 H new ATOM 0 HG2 MET A 35 6.111 0.275 -15.316 1.00 0.00 H new ATOM 0 HG3 MET A 35 6.509 -0.407 -13.751 1.00 0.00 H new ATOM 0 HE1 MET A 35 4.535 3.079 -14.190 1.00 0.00 H new ATOM 0 HE2 MET A 35 4.392 1.310 -14.327 1.00 0.00 H new ATOM 0 HE3 MET A 35 4.430 2.078 -12.722 1.00 0.00 H new ATOM 499 N VAL A 36 10.417 -1.021 -17.074 1.00 0.00 N ATOM 500 CA VAL A 36 11.272 -0.731 -18.212 1.00 0.00 C ATOM 501 C VAL A 36 10.663 -1.351 -19.472 1.00 0.00 C ATOM 502 O VAL A 36 11.046 -1.000 -20.587 1.00 0.00 O ATOM 503 CB VAL A 36 12.695 -1.220 -17.934 1.00 0.00 C ATOM 504 CG1 VAL A 36 13.305 -1.866 -19.180 1.00 0.00 C ATOM 505 CG2 VAL A 36 13.576 -0.078 -17.422 1.00 0.00 C ATOM 0 H VAL A 36 10.885 -1.487 -16.297 1.00 0.00 H new ATOM 0 HA VAL A 36 11.338 0.344 -18.377 1.00 0.00 H new ATOM 0 HB VAL A 36 12.643 -1.979 -17.154 1.00 0.00 H new ATOM 0 HG11 VAL A 36 14.316 -2.205 -18.956 1.00 0.00 H new ATOM 0 HG12 VAL A 36 12.696 -2.717 -19.484 1.00 0.00 H new ATOM 0 HG13 VAL A 36 13.338 -1.136 -19.989 1.00 0.00 H new ATOM 0 HG21 VAL A 36 14.582 -0.452 -17.232 1.00 0.00 H new ATOM 0 HG22 VAL A 36 13.618 0.713 -18.171 1.00 0.00 H new ATOM 0 HG23 VAL A 36 13.156 0.319 -16.498 1.00 0.00 H new ATOM 515 N GLY A 37 9.726 -2.260 -19.252 1.00 0.00 N ATOM 516 CA GLY A 37 9.060 -2.931 -20.355 1.00 0.00 C ATOM 517 C GLY A 37 8.459 -1.917 -21.330 1.00 0.00 C ATOM 518 O GLY A 37 8.471 -2.133 -22.543 1.00 0.00 O ATOM 0 H GLY A 37 9.412 -2.548 -18.325 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.771 -3.569 -20.880 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.274 -3.580 -19.969 1.00 0.00 H new ATOM 522 N GLY A 38 7.949 -0.832 -20.767 1.00 0.00 N ATOM 523 CA GLY A 38 7.344 0.216 -21.571 1.00 0.00 C ATOM 524 C GLY A 38 6.874 1.378 -20.696 1.00 0.00 C ATOM 525 O GLY A 38 7.686 2.166 -20.216 1.00 0.00 O ATOM 0 H GLY A 38 7.942 -0.656 -19.762 1.00 0.00 H new ATOM 0 HA2 GLY A 38 8.064 0.577 -22.305 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.499 -0.190 -22.127 1.00 0.00 H new ATOM 529 N VAL A 39 5.563 1.447 -20.513 1.00 0.00 N ATOM 530 CA VAL A 39 4.974 2.500 -19.703 1.00 0.00 C ATOM 531 C VAL A 39 5.538 3.853 -20.143 1.00 0.00 C ATOM 532 O VAL A 39 4.894 4.885 -19.965 1.00 0.00 O ATOM 533 CB VAL A 39 5.209 2.211 -18.218 1.00 0.00 C ATOM 534 CG1 VAL A 39 5.184 3.501 -17.397 1.00 0.00 C ATOM 535 CG2 VAL A 39 4.186 1.204 -17.688 1.00 0.00 C ATOM 0 H VAL A 39 4.892 0.790 -20.912 1.00 0.00 H new ATOM 0 HA VAL A 39 3.894 2.534 -19.849 1.00 0.00 H new ATOM 0 HB VAL A 39 6.200 1.769 -18.115 1.00 0.00 H new ATOM 0 HG11 VAL A 39 5.353 3.267 -16.346 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.967 4.172 -17.750 1.00 0.00 H new ATOM 0 HG13 VAL A 39 4.214 3.985 -17.509 1.00 0.00 H new ATOM 0 HG21 VAL A 39 4.375 1.016 -16.631 1.00 0.00 H new ATOM 0 HG22 VAL A 39 3.181 1.607 -17.811 1.00 0.00 H new ATOM 0 HG23 VAL A 39 4.273 0.270 -18.244 1.00 0.00 H new ATOM 545 N VAL A 40 6.734 3.803 -20.712 1.00 0.00 N ATOM 546 CA VAL A 40 7.391 5.011 -21.180 1.00 0.00 C ATOM 547 C VAL A 40 6.335 6.002 -21.674 1.00 0.00 C ATOM 548 O VAL A 40 5.923 6.896 -20.936 1.00 0.00 O ATOM 549 CB VAL A 40 8.429 4.662 -22.247 1.00 0.00 C ATOM 550 CG1 VAL A 40 8.965 5.925 -22.925 1.00 0.00 C ATOM 551 CG2 VAL A 40 9.569 3.832 -21.653 1.00 0.00 C ATOM 0 H VAL A 40 7.265 2.944 -20.859 1.00 0.00 H new ATOM 0 HA VAL A 40 7.932 5.492 -20.365 1.00 0.00 H new ATOM 0 HB VAL A 40 7.936 4.057 -23.008 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.701 5.648 -23.679 1.00 0.00 H new ATOM 0 HG12 VAL A 40 8.143 6.460 -23.400 1.00 0.00 H new ATOM 0 HG13 VAL A 40 9.433 6.567 -22.179 1.00 0.00 H new ATOM 0 HG21 VAL A 40 10.293 3.598 -22.433 1.00 0.00 H new ATOM 0 HG22 VAL A 40 10.059 4.400 -20.862 1.00 0.00 H new ATOM 0 HG23 VAL A 40 9.168 2.906 -21.240 1.00 0.00 H new ATOM 561 N ILE A 41 5.926 5.809 -22.920 1.00 0.00 N ATOM 562 CA ILE A 41 4.927 6.675 -23.521 1.00 0.00 C ATOM 563 C ILE A 41 3.706 6.752 -22.602 1.00 0.00 C ATOM 564 O ILE A 41 3.575 5.958 -21.671 1.00 0.00 O ATOM 565 CB ILE A 41 4.599 6.210 -24.941 1.00 0.00 C ATOM 566 CG1 ILE A 41 5.874 6.045 -25.772 1.00 0.00 C ATOM 567 CG2 ILE A 41 3.597 7.153 -25.610 1.00 0.00 C ATOM 568 CD1 ILE A 41 5.858 4.725 -26.545 1.00 0.00 C ATOM 0 H ILE A 41 6.269 5.066 -23.529 1.00 0.00 H new ATOM 0 HA ILE A 41 5.314 7.689 -23.624 1.00 0.00 H new ATOM 0 HB ILE A 41 4.126 5.230 -24.878 1.00 0.00 H new ATOM 0 HG12 ILE A 41 5.968 6.878 -26.469 1.00 0.00 H new ATOM 0 HG13 ILE A 41 6.745 6.077 -25.118 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.381 6.799 -26.618 1.00 0.00 H new ATOM 0 HG22 ILE A 41 2.675 7.176 -25.029 1.00 0.00 H new ATOM 0 HG23 ILE A 41 4.019 8.157 -25.660 1.00 0.00 H new ATOM 0 HD11 ILE A 41 6.775 4.633 -27.127 1.00 0.00 H new ATOM 0 HD12 ILE A 41 5.788 3.893 -25.844 1.00 0.00 H new ATOM 0 HD13 ILE A 41 4.999 4.707 -27.216 1.00 0.00 H new ATOM 579 N ALA A 42 2.843 7.713 -22.897 1.00 0.00 N ATOM 580 CA ALA A 42 1.637 7.904 -22.108 1.00 0.00 C ATOM 581 C ALA A 42 2.001 7.927 -20.623 1.00 0.00 C ATOM 582 O ALA A 42 1.499 8.760 -19.870 1.00 0.00 O ATOM 583 CB ALA A 42 0.629 6.802 -22.444 1.00 0.00 C ATOM 0 H ALA A 42 2.955 8.368 -23.671 1.00 0.00 H new ATOM 0 HA ALA A 42 1.170 8.859 -22.347 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.276 6.944 -21.853 1.00 0.00 H new ATOM 0 HB2 ALA A 42 0.381 6.847 -23.504 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.063 5.829 -22.214 1.00 0.00 H new TER 589 ALA A 42