USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 472 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 34 ASN : amide:sc= -1.32 K(o=-1.3,f=-4!) USER MOD Set 1.2: A 50 ASN : amide:sc= 0 X(o=-1.3,f=-1.4) USER MOD Set 2.1: A 10 GLN : amide:sc= -0.153 K(o=0.054,f=-1.1) USER MOD Set 2.2: A 18 THR OG1 : rot 170:sc= 0.207 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 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 12 GLN : amide:sc= 0.618 K(o=0.62,f=-3.4!) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0728 USER MOD Single : A 15 LYS NZ :NH3+ -150:sc= -0.183 (180deg=-1.44!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 29 LYS NZ :NH3+ -158:sc= -1.23 (180deg=-2.14!) USER MOD Single : A 33 LYS NZ :NH3+ -125:sc= -0.349 (180deg=-1.55!) USER MOD Single : A 40 HIS : no HD1:sc= -1.7 K(o=-1.7,f=-1.1) USER MOD Single : A 41 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.43) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N LYS A 1 2.991 -8.902 -8.256 1.00 0.00 N ATOM 21 CA LYS A 1 2.341 -8.880 -6.951 1.00 0.00 C ATOM 22 C LYS A 1 1.558 -7.586 -6.754 1.00 0.00 C ATOM 23 O LYS A 1 2.137 -6.501 -6.695 1.00 0.00 O ATOM 24 CB LYS A 1 3.380 -9.039 -5.839 1.00 0.00 C ATOM 25 CG LYS A 1 2.993 -10.065 -4.786 1.00 0.00 C ATOM 26 CD LYS A 1 4.135 -10.325 -3.815 1.00 0.00 C ATOM 27 CE LYS A 1 4.230 -11.797 -3.443 1.00 0.00 C ATOM 28 NZ LYS A 1 5.565 -12.369 -3.773 1.00 0.00 N ATOM 0 H1 LYS A 1 3.517 -9.792 -8.367 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.271 -8.830 -9.003 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.648 -8.100 -8.330 1.00 0.00 H new ATOM 0 HA LYS A 1 1.641 -9.715 -6.906 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.333 -9.328 -6.282 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.533 -8.074 -5.355 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.120 -9.713 -4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.708 -10.998 -5.273 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.075 -10.001 -4.262 1.00 0.00 H new ATOM 0 HD3 LYS A 1 3.989 -9.730 -2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.038 -11.915 -2.376 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.456 -12.355 -3.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.588 -13.373 -3.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.738 -12.280 -4.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.302 -11.854 -3.251 1.00 0.00 H new ATOM 42 N ALA A 2 0.239 -7.708 -6.654 1.00 0.00 N ATOM 43 CA ALA A 2 -0.625 -6.549 -6.463 1.00 0.00 C ATOM 44 C ALA A 2 -1.519 -6.727 -5.241 1.00 0.00 C ATOM 45 O ALA A 2 -1.848 -7.850 -4.860 1.00 0.00 O ATOM 46 CB ALA A 2 -1.469 -6.311 -7.706 1.00 0.00 C ATOM 0 H ALA A 2 -0.256 -8.599 -6.702 1.00 0.00 H new ATOM 0 HA ALA A 2 0.008 -5.678 -6.294 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.110 -5.443 -7.550 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.816 -6.132 -8.560 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -2.087 -7.188 -7.900 1.00 0.00 H new ATOM 52 N ALA A 3 -1.908 -5.613 -4.630 1.00 0.00 N ATOM 53 CA ALA A 3 -2.764 -5.650 -3.450 1.00 0.00 C ATOM 54 C ALA A 3 -3.847 -4.580 -3.520 1.00 0.00 C ATOM 55 O ALA A 3 -3.580 -3.435 -3.882 1.00 0.00 O ATOM 56 CB ALA A 3 -1.930 -5.477 -2.189 1.00 0.00 C ATOM 0 H ALA A 3 -1.645 -4.675 -4.932 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.255 -6.623 -3.419 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.581 -5.506 -1.315 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.198 -6.282 -2.124 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.413 -4.518 -2.224 1.00 0.00 H new ATOM 62 N ARG A 4 -5.071 -4.961 -3.167 1.00 0.00 N ATOM 63 CA ARG A 4 -6.196 -4.034 -3.185 1.00 0.00 C ATOM 64 C ARG A 4 -6.507 -3.538 -1.777 1.00 0.00 C ATOM 65 O ARG A 4 -6.994 -4.294 -0.936 1.00 0.00 O ATOM 66 CB ARG A 4 -7.430 -4.707 -3.788 1.00 0.00 C ATOM 67 CG ARG A 4 -8.484 -3.723 -4.271 1.00 0.00 C ATOM 68 CD ARG A 4 -9.607 -4.430 -5.014 1.00 0.00 C ATOM 69 NE ARG A 4 -9.481 -4.286 -6.462 1.00 0.00 N ATOM 70 CZ ARG A 4 -10.463 -4.549 -7.322 1.00 0.00 C ATOM 71 NH1 ARG A 4 -11.643 -4.968 -6.884 1.00 0.00 N ATOM 72 NH2 ARG A 4 -10.264 -4.391 -8.623 1.00 0.00 N ATOM 0 H ARG A 4 -5.308 -5.906 -2.865 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.923 -3.178 -3.802 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.120 -5.334 -4.624 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.875 -5.367 -3.043 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.895 -3.181 -3.419 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.021 -2.985 -4.926 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.604 -5.488 -4.753 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.566 -4.025 -4.692 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.588 -3.965 -6.837 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.802 -5.090 -5.884 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.392 -5.168 -7.547 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.359 -4.068 -8.965 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.016 -4.592 -9.282 1.00 0.00 H new ATOM 86 N LEU A 5 -6.217 -2.266 -1.525 1.00 0.00 N ATOM 87 CA LEU A 5 -6.460 -1.671 -0.217 1.00 0.00 C ATOM 88 C LEU A 5 -7.950 -1.634 0.102 1.00 0.00 C ATOM 89 O LEU A 5 -8.788 -1.878 -0.765 1.00 0.00 O ATOM 90 CB LEU A 5 -5.876 -0.259 -0.159 1.00 0.00 C ATOM 91 CG LEU A 5 -4.685 -0.096 0.794 1.00 0.00 C ATOM 92 CD1 LEU A 5 -3.394 0.102 0.012 1.00 0.00 C ATOM 93 CD2 LEU A 5 -4.912 1.062 1.760 1.00 0.00 C ATOM 0 H LEU A 5 -5.813 -1.627 -2.210 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.967 -2.292 0.531 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.564 0.032 -1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.663 0.433 0.143 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.595 -1.011 1.380 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.562 0.216 0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.219 -0.764 -0.626 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -3.476 0.997 -0.605 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.053 1.155 2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -5.037 1.987 1.197 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.808 0.873 2.351 1.00 0.00 H new ATOM 105 N LYS A 6 -8.270 -1.326 1.355 1.00 0.00 N ATOM 106 CA LYS A 6 -9.658 -1.256 1.794 1.00 0.00 C ATOM 107 C LYS A 6 -9.791 -0.415 3.060 1.00 0.00 C ATOM 108 O LYS A 6 -10.633 -0.698 3.913 1.00 0.00 O ATOM 109 CB LYS A 6 -10.204 -2.663 2.048 1.00 0.00 C ATOM 110 CG LYS A 6 -10.341 -3.502 0.788 1.00 0.00 C ATOM 111 CD LYS A 6 -11.048 -4.818 1.069 1.00 0.00 C ATOM 112 CE LYS A 6 -11.954 -5.220 -0.083 1.00 0.00 C ATOM 113 NZ LYS A 6 -13.352 -4.747 0.118 1.00 0.00 N ATOM 0 H LYS A 6 -7.586 -1.121 2.084 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.238 -0.782 1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.545 -3.178 2.747 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.179 -2.583 2.529 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -10.897 -2.942 0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.353 -3.700 0.372 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.309 -5.600 1.242 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.637 -4.728 1.982 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.562 -4.809 -1.013 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.949 -6.305 -0.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.938 -5.042 -0.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -13.736 -5.159 0.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.360 -3.710 0.191 1.00 0.00 H new ATOM 127 N PHE A 7 -8.956 0.616 3.188 1.00 0.00 N ATOM 128 CA PHE A 7 -9.001 1.477 4.367 1.00 0.00 C ATOM 129 C PHE A 7 -8.676 2.928 4.020 1.00 0.00 C ATOM 130 O PHE A 7 -7.508 3.303 3.912 1.00 0.00 O ATOM 131 CB PHE A 7 -8.027 0.966 5.430 1.00 0.00 C ATOM 132 CG PHE A 7 -8.249 -0.471 5.805 1.00 0.00 C ATOM 133 CD1 PHE A 7 -7.772 -1.493 4.999 1.00 0.00 C ATOM 134 CD2 PHE A 7 -8.934 -0.801 6.964 1.00 0.00 C ATOM 135 CE1 PHE A 7 -7.975 -2.816 5.342 1.00 0.00 C ATOM 136 CE2 PHE A 7 -9.140 -2.122 7.312 1.00 0.00 C ATOM 137 CZ PHE A 7 -8.660 -3.131 6.500 1.00 0.00 C ATOM 0 H PHE A 7 -8.249 0.872 2.499 1.00 0.00 H new ATOM 0 HA PHE A 7 -10.018 1.446 4.759 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.007 1.084 5.064 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -8.119 1.585 6.323 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.236 -1.252 4.093 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.311 -0.016 7.603 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.599 -3.603 4.706 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.676 -2.365 8.218 1.00 0.00 H new ATOM 0 HZ PHE A 7 -8.820 -4.164 6.770 1.00 0.00 H new ATOM 147 N ASP A 8 -9.716 3.742 3.857 1.00 0.00 N ATOM 148 CA ASP A 8 -9.543 5.152 3.534 1.00 0.00 C ATOM 149 C ASP A 8 -8.914 5.905 4.704 1.00 0.00 C ATOM 150 O ASP A 8 -9.584 6.670 5.397 1.00 0.00 O ATOM 151 CB ASP A 8 -10.890 5.780 3.170 1.00 0.00 C ATOM 152 CG ASP A 8 -11.890 5.704 4.307 1.00 0.00 C ATOM 153 OD1 ASP A 8 -12.467 4.617 4.519 1.00 0.00 O ATOM 154 OD2 ASP A 8 -12.096 6.732 4.987 1.00 0.00 O ATOM 0 H ASP A 8 -10.688 3.447 3.944 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.873 5.225 2.678 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.738 6.823 2.893 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.299 5.274 2.296 1.00 0.00 H new ATOM 159 N PHE A 9 -7.621 5.682 4.918 1.00 0.00 N ATOM 160 CA PHE A 9 -6.901 6.339 6.003 1.00 0.00 C ATOM 161 C PHE A 9 -6.025 7.469 5.468 1.00 0.00 C ATOM 162 O PHE A 9 -5.432 7.353 4.396 1.00 0.00 O ATOM 163 CB PHE A 9 -6.045 5.324 6.763 1.00 0.00 C ATOM 164 CG PHE A 9 -6.410 5.200 8.215 1.00 0.00 C ATOM 165 CD1 PHE A 9 -6.510 6.326 9.016 1.00 0.00 C ATOM 166 CD2 PHE A 9 -6.654 3.958 8.778 1.00 0.00 C ATOM 167 CE1 PHE A 9 -6.846 6.216 10.352 1.00 0.00 C ATOM 168 CE2 PHE A 9 -6.990 3.841 10.114 1.00 0.00 C ATOM 169 CZ PHE A 9 -7.086 4.971 10.902 1.00 0.00 C ATOM 0 H PHE A 9 -7.051 5.051 4.354 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.634 6.767 6.687 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.144 4.348 6.287 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.997 5.613 6.683 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -6.323 7.301 8.591 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.581 3.071 8.166 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -6.921 7.102 10.965 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.177 2.867 10.541 1.00 0.00 H new ATOM 0 HZ PHE A 9 -7.348 4.882 11.946 1.00 0.00 H new ATOM 179 N GLN A 10 -5.951 8.560 6.223 1.00 0.00 N ATOM 180 CA GLN A 10 -5.150 9.712 5.825 1.00 0.00 C ATOM 181 C GLN A 10 -3.694 9.536 6.246 1.00 0.00 C ATOM 182 O GLN A 10 -3.406 8.994 7.313 1.00 0.00 O ATOM 183 CB GLN A 10 -5.719 10.992 6.439 1.00 0.00 C ATOM 184 CG GLN A 10 -5.670 12.190 5.505 1.00 0.00 C ATOM 185 CD GLN A 10 -4.344 12.923 5.567 1.00 0.00 C ATOM 186 OE1 GLN A 10 -3.795 13.146 6.646 1.00 0.00 O ATOM 187 NE2 GLN A 10 -3.823 13.303 4.406 1.00 0.00 N ATOM 0 H GLN A 10 -6.436 8.671 7.114 1.00 0.00 H new ATOM 0 HA GLN A 10 -5.188 9.790 4.738 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.753 10.815 6.734 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.164 11.227 7.347 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -5.849 11.857 4.483 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.474 12.879 5.761 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.313 13.097 3.535 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.933 13.801 4.385 1.00 0.00 H new ATOM 196 N ALA A 11 -2.780 9.998 5.399 1.00 0.00 N ATOM 197 CA ALA A 11 -1.353 9.893 5.680 1.00 0.00 C ATOM 198 C ALA A 11 -0.963 10.761 6.872 1.00 0.00 C ATOM 199 O ALA A 11 -1.447 11.883 7.021 1.00 0.00 O ATOM 200 CB ALA A 11 -0.545 10.283 4.450 1.00 0.00 C ATOM 0 H ALA A 11 -3.003 10.449 4.512 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.131 8.856 5.933 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.519 10.201 4.672 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.796 9.617 3.624 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.779 11.311 4.172 1.00 0.00 H new ATOM 206 N GLN A 12 -0.084 10.234 7.719 1.00 0.00 N ATOM 207 CA GLN A 12 0.371 10.959 8.896 1.00 0.00 C ATOM 208 C GLN A 12 1.537 11.881 8.554 1.00 0.00 C ATOM 209 O GLN A 12 1.631 12.995 9.068 1.00 0.00 O ATOM 210 CB GLN A 12 0.787 9.982 9.999 1.00 0.00 C ATOM 211 CG GLN A 12 1.556 8.770 9.495 1.00 0.00 C ATOM 212 CD GLN A 12 0.683 7.536 9.373 1.00 0.00 C ATOM 213 OE1 GLN A 12 -0.441 7.505 9.874 1.00 0.00 O ATOM 214 NE2 GLN A 12 1.199 6.511 8.706 1.00 0.00 N ATOM 0 H GLN A 12 0.326 9.307 7.610 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.458 11.569 9.254 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.401 10.512 10.727 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.106 9.641 10.523 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.992 9.000 8.523 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.382 8.560 10.174 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.135 6.581 8.307 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.659 5.653 8.592 1.00 0.00 H new ATOM 223 N SER A 13 2.423 11.410 7.682 1.00 0.00 N ATOM 224 CA SER A 13 3.582 12.194 7.273 1.00 0.00 C ATOM 225 C SER A 13 3.373 12.791 5.882 1.00 0.00 C ATOM 226 O SER A 13 2.777 12.158 5.011 1.00 0.00 O ATOM 227 CB SER A 13 4.841 11.324 7.283 1.00 0.00 C ATOM 228 OG SER A 13 4.683 10.207 8.139 1.00 0.00 O ATOM 0 H SER A 13 2.360 10.490 7.246 1.00 0.00 H new ATOM 0 HA SER A 13 3.707 13.011 7.984 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.059 10.982 6.271 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.695 11.918 7.609 1.00 0.00 H new ATOM 0 HG SER A 13 5.500 9.667 8.126 1.00 0.00 H new ATOM 234 N PRO A 14 3.862 14.023 5.653 1.00 0.00 N ATOM 235 CA PRO A 14 3.723 14.699 4.359 1.00 0.00 C ATOM 236 C PRO A 14 4.283 13.869 3.209 1.00 0.00 C ATOM 237 O PRO A 14 3.834 13.987 2.069 1.00 0.00 O ATOM 238 CB PRO A 14 4.535 15.986 4.531 1.00 0.00 C ATOM 239 CG PRO A 14 4.583 16.216 6.002 1.00 0.00 C ATOM 240 CD PRO A 14 4.586 14.853 6.634 1.00 0.00 C ATOM 0 HA PRO A 14 2.677 14.873 4.106 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.537 15.879 4.115 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.063 16.823 4.016 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.475 16.777 6.280 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.724 16.798 6.334 1.00 0.00 H new ATOM 0 HD2 PRO A 14 5.600 14.488 6.799 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.087 14.858 7.603 1.00 0.00 H new ATOM 248 N LYS A 15 5.269 13.031 3.515 1.00 0.00 N ATOM 249 CA LYS A 15 5.892 12.183 2.505 1.00 0.00 C ATOM 250 C LYS A 15 5.054 10.935 2.244 1.00 0.00 C ATOM 251 O LYS A 15 5.074 10.383 1.144 1.00 0.00 O ATOM 252 CB LYS A 15 7.301 11.781 2.945 1.00 0.00 C ATOM 253 CG LYS A 15 8.118 11.126 1.844 1.00 0.00 C ATOM 254 CD LYS A 15 9.590 11.048 2.215 1.00 0.00 C ATOM 255 CE LYS A 15 9.911 9.759 2.954 1.00 0.00 C ATOM 256 NZ LYS A 15 9.379 9.770 4.345 1.00 0.00 N ATOM 0 H LYS A 15 5.653 12.921 4.453 1.00 0.00 H new ATOM 0 HA LYS A 15 5.955 12.755 1.579 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.828 12.667 3.300 1.00 0.00 H new ATOM 0 HB3 LYS A 15 7.227 11.095 3.789 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.736 10.123 1.653 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.004 11.692 0.919 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.198 11.112 1.312 1.00 0.00 H new ATOM 0 HD3 LYS A 15 9.855 11.902 2.839 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.489 8.914 2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.991 9.614 2.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.990 9.190 4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.360 10.747 4.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.415 9.381 4.351 1.00 0.00 H new ATOM 270 N GLU A 16 4.319 10.494 3.260 1.00 0.00 N ATOM 271 CA GLU A 16 3.477 9.311 3.136 1.00 0.00 C ATOM 272 C GLU A 16 2.424 9.505 2.050 1.00 0.00 C ATOM 273 O GLU A 16 2.322 10.579 1.456 1.00 0.00 O ATOM 274 CB GLU A 16 2.801 9.001 4.473 1.00 0.00 C ATOM 275 CG GLU A 16 3.656 8.156 5.404 1.00 0.00 C ATOM 276 CD GLU A 16 2.919 6.940 5.933 1.00 0.00 C ATOM 277 OE1 GLU A 16 2.049 6.413 5.209 1.00 0.00 O ATOM 278 OE2 GLU A 16 3.213 6.517 7.070 1.00 0.00 O ATOM 0 H GLU A 16 4.290 10.938 4.178 1.00 0.00 H new ATOM 0 HA GLU A 16 4.110 8.470 2.854 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.553 9.938 4.971 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.861 8.482 4.284 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.551 7.831 4.874 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.987 8.768 6.243 1.00 0.00 H new ATOM 285 N LEU A 17 1.645 8.459 1.791 1.00 0.00 N ATOM 286 CA LEU A 17 0.602 8.517 0.772 1.00 0.00 C ATOM 287 C LEU A 17 -0.741 8.061 1.332 1.00 0.00 C ATOM 288 O LEU A 17 -0.820 7.063 2.049 1.00 0.00 O ATOM 289 CB LEU A 17 0.985 7.652 -0.430 1.00 0.00 C ATOM 290 CG LEU A 17 0.063 7.788 -1.645 1.00 0.00 C ATOM 291 CD1 LEU A 17 0.666 8.736 -2.669 1.00 0.00 C ATOM 292 CD2 LEU A 17 -0.204 6.425 -2.268 1.00 0.00 C ATOM 0 H LEU A 17 1.716 7.562 2.272 1.00 0.00 H new ATOM 0 HA LEU A 17 0.505 9.554 0.451 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.001 7.907 -0.733 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.998 6.608 -0.118 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.887 8.204 -1.311 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.003 8.820 -3.525 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.804 9.719 -2.218 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.630 8.350 -2.999 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.861 6.541 -3.130 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.738 5.980 -2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.681 5.776 -1.533 1.00 0.00 H new ATOM 304 N THR A 18 -1.796 8.798 0.998 1.00 0.00 N ATOM 305 CA THR A 18 -3.137 8.468 1.466 1.00 0.00 C ATOM 306 C THR A 18 -3.795 7.449 0.541 1.00 0.00 C ATOM 307 O THR A 18 -3.753 7.587 -0.682 1.00 0.00 O ATOM 308 CB THR A 18 -3.996 9.732 1.547 1.00 0.00 C ATOM 309 OG1 THR A 18 -3.408 10.682 2.418 1.00 0.00 O ATOM 310 CG2 THR A 18 -5.404 9.470 2.036 1.00 0.00 C ATOM 0 H THR A 18 -1.748 9.627 0.406 1.00 0.00 H new ATOM 0 HA THR A 18 -3.054 8.031 2.461 1.00 0.00 H new ATOM 0 HB THR A 18 -4.049 10.111 0.526 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.879 11.537 2.335 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.958 10.408 2.070 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.902 8.778 1.357 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.367 9.035 3.035 1.00 0.00 H new ATOM 318 N LEU A 19 -4.392 6.420 1.133 1.00 0.00 N ATOM 319 CA LEU A 19 -5.048 5.370 0.365 1.00 0.00 C ATOM 320 C LEU A 19 -6.543 5.325 0.655 1.00 0.00 C ATOM 321 O LEU A 19 -6.993 5.743 1.721 1.00 0.00 O ATOM 322 CB LEU A 19 -4.432 4.015 0.705 1.00 0.00 C ATOM 323 CG LEU A 19 -3.311 3.555 -0.221 1.00 0.00 C ATOM 324 CD1 LEU A 19 -3.771 3.565 -1.673 1.00 0.00 C ATOM 325 CD2 LEU A 19 -2.076 4.426 -0.040 1.00 0.00 C ATOM 0 H LEU A 19 -4.435 6.291 2.144 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.905 5.591 -0.693 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.045 4.056 1.723 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -5.221 3.263 0.694 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.048 2.531 0.043 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.955 3.233 -2.315 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.621 2.893 -1.790 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.066 4.576 -1.954 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.287 4.082 -0.709 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.324 5.462 -0.273 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.731 4.359 0.992 1.00 0.00 H new ATOM 337 N GLN A 20 -7.303 4.794 -0.297 1.00 0.00 N ATOM 338 CA GLN A 20 -8.746 4.667 -0.143 1.00 0.00 C ATOM 339 C GLN A 20 -9.194 3.247 -0.465 1.00 0.00 C ATOM 340 O GLN A 20 -8.447 2.472 -1.063 1.00 0.00 O ATOM 341 CB GLN A 20 -9.481 5.666 -1.035 1.00 0.00 C ATOM 342 CG GLN A 20 -10.764 6.191 -0.411 1.00 0.00 C ATOM 343 CD GLN A 20 -11.921 6.219 -1.391 1.00 0.00 C ATOM 344 OE1 GLN A 20 -12.736 5.297 -1.433 1.00 0.00 O ATOM 345 NE2 GLN A 20 -11.998 7.279 -2.186 1.00 0.00 N ATOM 0 H GLN A 20 -6.942 4.444 -1.185 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.994 4.887 0.895 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.820 6.505 -1.252 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.715 5.190 -1.987 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.030 5.567 0.442 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.592 7.197 -0.029 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -11.301 8.020 -2.117 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -12.755 7.353 -2.866 1.00 0.00 H new ATOM 354 N LYS A 21 -10.412 2.909 -0.063 1.00 0.00 N ATOM 355 CA LYS A 21 -10.951 1.577 -0.308 1.00 0.00 C ATOM 356 C LYS A 21 -10.981 1.263 -1.800 1.00 0.00 C ATOM 357 O LYS A 21 -11.584 1.993 -2.587 1.00 0.00 O ATOM 358 CB LYS A 21 -12.357 1.455 0.281 1.00 0.00 C ATOM 359 CG LYS A 21 -12.371 0.982 1.725 1.00 0.00 C ATOM 360 CD LYS A 21 -13.544 1.572 2.493 1.00 0.00 C ATOM 361 CE LYS A 21 -13.718 0.899 3.845 1.00 0.00 C ATOM 362 NZ LYS A 21 -15.125 0.976 4.326 1.00 0.00 N ATOM 0 H LYS A 21 -11.045 3.537 0.433 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.297 0.855 0.181 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.853 2.424 0.220 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.938 0.760 -0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.427 -0.106 1.752 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.437 1.265 2.211 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.387 2.641 2.635 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.457 1.459 1.909 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.416 -0.146 3.772 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.059 1.371 4.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.202 0.506 5.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.406 1.973 4.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.751 0.503 3.644 1.00 0.00 H new ATOM 376 N GLY A 22 -10.326 0.171 -2.183 1.00 0.00 N ATOM 377 CA GLY A 22 -10.293 -0.221 -3.580 1.00 0.00 C ATOM 378 C GLY A 22 -9.012 0.194 -4.282 1.00 0.00 C ATOM 379 O GLY A 22 -8.799 -0.153 -5.443 1.00 0.00 O ATOM 0 H GLY A 22 -9.818 -0.448 -1.552 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.406 -1.303 -3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.144 0.223 -4.096 1.00 0.00 H new ATOM 383 N ASP A 23 -8.157 0.940 -3.585 1.00 0.00 N ATOM 384 CA ASP A 23 -6.901 1.397 -4.167 1.00 0.00 C ATOM 385 C ASP A 23 -5.935 0.232 -4.366 1.00 0.00 C ATOM 386 O ASP A 23 -5.706 -0.561 -3.454 1.00 0.00 O ATOM 387 CB ASP A 23 -6.258 2.460 -3.274 1.00 0.00 C ATOM 388 CG ASP A 23 -6.677 3.866 -3.656 1.00 0.00 C ATOM 389 OD1 ASP A 23 -7.875 4.070 -3.946 1.00 0.00 O ATOM 390 OD2 ASP A 23 -5.808 4.763 -3.664 1.00 0.00 O ATOM 0 H ASP A 23 -8.311 1.238 -2.622 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.120 1.834 -5.141 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.531 2.272 -2.236 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.173 2.377 -3.338 1.00 0.00 H new ATOM 395 N ILE A 24 -5.369 0.141 -5.565 1.00 0.00 N ATOM 396 CA ILE A 24 -4.423 -0.922 -5.887 1.00 0.00 C ATOM 397 C ILE A 24 -3.035 -0.354 -6.166 1.00 0.00 C ATOM 398 O ILE A 24 -2.875 0.537 -7.000 1.00 0.00 O ATOM 399 CB ILE A 24 -4.887 -1.742 -7.107 1.00 0.00 C ATOM 400 CG1 ILE A 24 -4.988 -0.849 -8.347 1.00 0.00 C ATOM 401 CG2 ILE A 24 -6.223 -2.411 -6.818 1.00 0.00 C ATOM 402 CD1 ILE A 24 -3.817 -0.999 -9.295 1.00 0.00 C ATOM 0 H ILE A 24 -5.549 0.791 -6.330 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.377 -1.578 -5.018 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.148 -2.519 -7.304 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.909 -1.084 -8.880 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.059 0.192 -8.031 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.538 -2.986 -7.689 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.119 -3.077 -5.961 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -6.971 -1.650 -6.597 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.954 -0.338 -10.151 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.894 -0.736 -8.778 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.758 -2.031 -9.640 1.00 0.00 H new ATOM 414 N VAL A 25 -2.034 -0.874 -5.463 1.00 0.00 N ATOM 415 CA VAL A 25 -0.661 -0.414 -5.639 1.00 0.00 C ATOM 416 C VAL A 25 0.326 -1.575 -5.566 1.00 0.00 C ATOM 417 O VAL A 25 0.043 -2.608 -4.958 1.00 0.00 O ATOM 418 CB VAL A 25 -0.283 0.636 -4.578 1.00 0.00 C ATOM 419 CG1 VAL A 25 -1.168 1.866 -4.709 1.00 0.00 C ATOM 420 CG2 VAL A 25 -0.383 0.045 -3.178 1.00 0.00 C ATOM 0 H VAL A 25 -2.147 -1.612 -4.768 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.605 0.041 -6.628 1.00 0.00 H new ATOM 0 HB VAL A 25 0.751 0.938 -4.745 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.888 2.598 -3.952 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.041 2.302 -5.700 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.211 1.581 -4.569 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.112 0.803 -2.443 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.405 -0.288 -2.996 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.296 -0.803 -3.092 1.00 0.00 H new ATOM 430 N TYR A 26 1.488 -1.396 -6.187 1.00 0.00 N ATOM 431 CA TYR A 26 2.521 -2.425 -6.191 1.00 0.00 C ATOM 432 C TYR A 26 3.421 -2.290 -4.967 1.00 0.00 C ATOM 433 O TYR A 26 4.004 -1.232 -4.729 1.00 0.00 O ATOM 434 CB TYR A 26 3.358 -2.336 -7.468 1.00 0.00 C ATOM 435 CG TYR A 26 2.539 -2.404 -8.737 1.00 0.00 C ATOM 436 CD1 TYR A 26 2.036 -1.249 -9.324 1.00 0.00 C ATOM 437 CD2 TYR A 26 2.270 -3.622 -9.349 1.00 0.00 C ATOM 438 CE1 TYR A 26 1.286 -1.307 -10.483 1.00 0.00 C ATOM 439 CE2 TYR A 26 1.522 -3.687 -10.509 1.00 0.00 C ATOM 440 CZ TYR A 26 1.033 -2.528 -11.072 1.00 0.00 C ATOM 441 OH TYR A 26 0.287 -2.589 -12.227 1.00 0.00 O ATOM 0 H TYR A 26 1.737 -0.547 -6.694 1.00 0.00 H new ATOM 0 HA TYR A 26 2.031 -3.398 -6.157 1.00 0.00 H new ATOM 0 HB2 TYR A 26 3.921 -1.403 -7.459 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.086 -3.147 -7.472 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.235 -0.291 -8.867 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.652 -4.532 -8.911 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.900 -0.401 -10.925 1.00 0.00 H new ATOM 0 HE2 TYR A 26 1.321 -4.642 -10.972 1.00 0.00 H new ATOM 0 HH TYR A 26 0.202 -3.523 -12.513 1.00 0.00 H new ATOM 451 N ILE A 27 3.527 -3.365 -4.194 1.00 0.00 N ATOM 452 CA ILE A 27 4.355 -3.363 -2.994 1.00 0.00 C ATOM 453 C ILE A 27 5.822 -3.602 -3.339 1.00 0.00 C ATOM 454 O ILE A 27 6.149 -4.484 -4.133 1.00 0.00 O ATOM 455 CB ILE A 27 3.888 -4.434 -1.984 1.00 0.00 C ATOM 456 CG1 ILE A 27 2.444 -4.166 -1.555 1.00 0.00 C ATOM 457 CG2 ILE A 27 4.805 -4.464 -0.768 1.00 0.00 C ATOM 458 CD1 ILE A 27 1.426 -4.486 -2.626 1.00 0.00 C ATOM 0 H ILE A 27 3.050 -4.248 -4.377 1.00 0.00 H new ATOM 0 HA ILE A 27 4.250 -2.379 -2.537 1.00 0.00 H new ATOM 0 HB ILE A 27 3.933 -5.408 -2.471 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.222 -4.757 -0.666 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.346 -3.118 -1.274 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.458 -5.225 -0.069 1.00 0.00 H new ATOM 0 HG22 ILE A 27 5.821 -4.698 -1.084 1.00 0.00 H new ATOM 0 HG23 ILE A 27 4.793 -3.490 -0.279 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.425 -4.272 -2.252 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.622 -3.876 -3.508 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.496 -5.541 -2.891 1.00 0.00 H new ATOM 470 N HIS A 28 6.701 -2.811 -2.732 1.00 0.00 N ATOM 471 CA HIS A 28 8.134 -2.935 -2.968 1.00 0.00 C ATOM 472 C HIS A 28 8.791 -3.753 -1.862 1.00 0.00 C ATOM 473 O HIS A 28 9.653 -4.592 -2.125 1.00 0.00 O ATOM 474 CB HIS A 28 8.778 -1.551 -3.053 1.00 0.00 C ATOM 475 CG HIS A 28 9.823 -1.440 -4.119 1.00 0.00 C ATOM 476 ND1 HIS A 28 10.814 -2.381 -4.304 1.00 0.00 N ATOM 477 CD2 HIS A 28 10.028 -0.491 -5.063 1.00 0.00 C ATOM 478 CE1 HIS A 28 11.583 -2.015 -5.314 1.00 0.00 C ATOM 479 NE2 HIS A 28 11.127 -0.872 -5.791 1.00 0.00 N ATOM 0 H HIS A 28 6.445 -2.076 -2.072 1.00 0.00 H new ATOM 0 HA HIS A 28 8.283 -3.452 -3.916 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.001 -0.809 -3.239 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.227 -1.309 -2.090 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.437 0.400 -5.215 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.439 -2.559 -5.686 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.527 -0.355 -6.574 1.00 0.00 H new ATOM 488 N LYS A 29 8.371 -3.510 -0.625 1.00 0.00 N ATOM 489 CA LYS A 29 8.910 -4.231 0.522 1.00 0.00 C ATOM 490 C LYS A 29 7.819 -4.465 1.557 1.00 0.00 C ATOM 491 O LYS A 29 6.961 -3.609 1.772 1.00 0.00 O ATOM 492 CB LYS A 29 10.074 -3.461 1.147 1.00 0.00 C ATOM 493 CG LYS A 29 9.712 -2.046 1.565 1.00 0.00 C ATOM 494 CD LYS A 29 10.190 -1.736 2.975 1.00 0.00 C ATOM 495 CE LYS A 29 9.351 -0.644 3.619 1.00 0.00 C ATOM 496 NZ LYS A 29 9.990 -0.107 4.853 1.00 0.00 N ATOM 0 H LYS A 29 7.658 -2.819 -0.391 1.00 0.00 H new ATOM 0 HA LYS A 29 9.282 -5.196 0.177 1.00 0.00 H new ATOM 0 HB2 LYS A 29 10.434 -4.008 2.019 1.00 0.00 H new ATOM 0 HB3 LYS A 29 10.897 -3.421 0.434 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.154 -1.336 0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.631 -1.916 1.510 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.143 -2.639 3.583 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.234 -1.425 2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 29 9.201 0.167 2.906 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.365 -1.040 3.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.266 0.337 5.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.444 -0.884 5.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.706 0.601 4.593 1.00 0.00 H new ATOM 510 N GLU A 30 7.848 -5.631 2.190 1.00 0.00 N ATOM 511 CA GLU A 30 6.848 -5.972 3.192 1.00 0.00 C ATOM 512 C GLU A 30 7.440 -6.002 4.589 1.00 0.00 C ATOM 513 O GLU A 30 8.083 -6.974 4.987 1.00 0.00 O ATOM 514 CB GLU A 30 6.208 -7.321 2.870 1.00 0.00 C ATOM 515 CG GLU A 30 5.830 -7.481 1.407 1.00 0.00 C ATOM 516 CD GLU A 30 5.649 -8.932 1.007 1.00 0.00 C ATOM 517 OE1 GLU A 30 5.037 -9.691 1.787 1.00 0.00 O ATOM 518 OE2 GLU A 30 6.119 -9.310 -0.087 1.00 0.00 O ATOM 0 H GLU A 30 8.550 -6.353 2.028 1.00 0.00 H new ATOM 0 HA GLU A 30 6.084 -5.195 3.167 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.899 -8.117 3.147 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.315 -7.446 3.483 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.906 -6.936 1.213 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.603 -7.030 0.784 1.00 0.00 H new ATOM 525 N VAL A 31 7.185 -4.940 5.339 1.00 0.00 N ATOM 526 CA VAL A 31 7.658 -4.850 6.708 1.00 0.00 C ATOM 527 C VAL A 31 6.534 -5.245 7.650 1.00 0.00 C ATOM 528 O VAL A 31 5.647 -4.449 7.957 1.00 0.00 O ATOM 529 CB VAL A 31 8.160 -3.441 7.079 1.00 0.00 C ATOM 530 CG1 VAL A 31 9.462 -3.533 7.860 1.00 0.00 C ATOM 531 CG2 VAL A 31 8.341 -2.572 5.843 1.00 0.00 C ATOM 0 H VAL A 31 6.653 -4.130 5.021 1.00 0.00 H new ATOM 0 HA VAL A 31 8.506 -5.528 6.802 1.00 0.00 H new ATOM 0 HB VAL A 31 7.404 -2.971 7.708 1.00 0.00 H new ATOM 0 HG11 VAL A 31 9.805 -2.530 8.115 1.00 0.00 H new ATOM 0 HG12 VAL A 31 9.299 -4.104 8.774 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.217 -4.031 7.251 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.696 -1.585 6.141 1.00 0.00 H new ATOM 0 HG22 VAL A 31 9.070 -3.034 5.177 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.387 -2.473 5.325 1.00 0.00 H new ATOM 541 N ASP A 32 6.570 -6.491 8.078 1.00 0.00 N ATOM 542 CA ASP A 32 5.547 -7.035 8.962 1.00 0.00 C ATOM 543 C ASP A 32 5.500 -6.299 10.299 1.00 0.00 C ATOM 544 O ASP A 32 4.532 -6.431 11.048 1.00 0.00 O ATOM 545 CB ASP A 32 5.795 -8.526 9.200 1.00 0.00 C ATOM 546 CG ASP A 32 4.525 -9.347 9.099 1.00 0.00 C ATOM 547 OD1 ASP A 32 4.078 -9.612 7.963 1.00 0.00 O ATOM 548 OD2 ASP A 32 3.976 -9.724 10.156 1.00 0.00 O ATOM 0 H ASP A 32 7.303 -7.155 7.827 1.00 0.00 H new ATOM 0 HA ASP A 32 4.584 -6.897 8.471 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.519 -8.892 8.472 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.237 -8.665 10.187 1.00 0.00 H new ATOM 553 N LYS A 33 6.533 -5.515 10.598 1.00 0.00 N ATOM 554 CA LYS A 33 6.562 -4.767 11.850 1.00 0.00 C ATOM 555 C LYS A 33 5.363 -3.825 11.934 1.00 0.00 C ATOM 556 O LYS A 33 4.693 -3.755 12.964 1.00 0.00 O ATOM 557 CB LYS A 33 7.870 -3.981 11.996 1.00 0.00 C ATOM 558 CG LYS A 33 8.372 -3.356 10.704 1.00 0.00 C ATOM 559 CD LYS A 33 8.991 -1.990 10.954 1.00 0.00 C ATOM 560 CE LYS A 33 7.985 -0.873 10.726 1.00 0.00 C ATOM 561 NZ LYS A 33 8.293 0.330 11.550 1.00 0.00 N ATOM 0 H LYS A 33 7.349 -5.383 10.000 1.00 0.00 H new ATOM 0 HA LYS A 33 6.506 -5.482 12.671 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.726 -3.193 12.735 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.639 -4.648 12.386 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.110 -4.013 10.243 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.546 -3.260 9.999 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.366 -1.941 11.976 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.847 -1.851 10.294 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.980 -0.599 9.671 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.984 -1.231 10.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 7.461 0.583 12.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.094 0.123 12.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.540 1.124 10.926 1.00 0.00 H new ATOM 575 N ASN A 34 5.089 -3.114 10.836 1.00 0.00 N ATOM 576 CA ASN A 34 3.957 -2.184 10.775 1.00 0.00 C ATOM 577 C ASN A 34 4.083 -1.208 9.601 1.00 0.00 C ATOM 578 O ASN A 34 3.604 -0.076 9.680 1.00 0.00 O ATOM 579 CB ASN A 34 3.834 -1.395 12.086 1.00 0.00 C ATOM 580 CG ASN A 34 2.691 -1.886 12.953 1.00 0.00 C ATOM 581 OD1 ASN A 34 1.894 -2.727 12.534 1.00 0.00 O ATOM 582 ND2 ASN A 34 2.604 -1.362 14.170 1.00 0.00 N ATOM 0 H ASN A 34 5.636 -3.165 9.977 1.00 0.00 H new ATOM 0 HA ASN A 34 3.059 -2.783 10.625 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.768 -1.473 12.643 1.00 0.00 H new ATOM 0 HB3 ASN A 34 3.686 -0.339 11.859 1.00 0.00 H new ATOM 0 HD21 ASN A 34 1.855 -1.654 14.798 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.286 -0.668 14.476 1.00 0.00 H new ATOM 589 N TRP A 35 4.724 -1.636 8.514 1.00 0.00 N ATOM 590 CA TRP A 35 4.891 -0.773 7.351 1.00 0.00 C ATOM 591 C TRP A 35 5.177 -1.580 6.084 1.00 0.00 C ATOM 592 O TRP A 35 5.372 -2.794 6.135 1.00 0.00 O ATOM 593 CB TRP A 35 6.024 0.221 7.604 1.00 0.00 C ATOM 594 CG TRP A 35 5.570 1.649 7.623 1.00 0.00 C ATOM 595 CD1 TRP A 35 4.924 2.318 6.623 1.00 0.00 C ATOM 596 CD2 TRP A 35 5.725 2.583 8.697 1.00 0.00 C ATOM 597 NE1 TRP A 35 4.669 3.612 7.009 1.00 0.00 N ATOM 598 CE2 TRP A 35 5.151 3.799 8.279 1.00 0.00 C ATOM 599 CE3 TRP A 35 6.293 2.510 9.972 1.00 0.00 C ATOM 600 CZ2 TRP A 35 5.130 4.930 9.090 1.00 0.00 C ATOM 601 CZ3 TRP A 35 6.270 3.634 10.776 1.00 0.00 C ATOM 602 CH2 TRP A 35 5.692 4.830 10.333 1.00 0.00 C ATOM 0 H TRP A 35 5.132 -2.566 8.417 1.00 0.00 H new ATOM 0 HA TRP A 35 3.956 -0.234 7.196 1.00 0.00 H new ATOM 0 HB2 TRP A 35 6.498 -0.014 8.557 1.00 0.00 H new ATOM 0 HB3 TRP A 35 6.783 0.099 6.832 1.00 0.00 H new ATOM 0 HD1 TRP A 35 4.653 1.892 5.668 1.00 0.00 H new ATOM 0 HE1 TRP A 35 4.198 4.318 6.443 1.00 0.00 H new ATOM 0 HE3 TRP A 35 6.742 1.592 10.322 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 4.686 5.854 8.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 6.705 3.589 11.763 1.00 0.00 H new ATOM 0 HH2 TRP A 35 5.690 5.690 10.986 1.00 0.00 H new ATOM 613 N LEU A 36 5.204 -0.884 4.949 1.00 0.00 N ATOM 614 CA LEU A 36 5.472 -1.507 3.657 1.00 0.00 C ATOM 615 C LEU A 36 5.763 -0.428 2.612 1.00 0.00 C ATOM 616 O LEU A 36 5.402 0.733 2.798 1.00 0.00 O ATOM 617 CB LEU A 36 4.279 -2.361 3.220 1.00 0.00 C ATOM 618 CG LEU A 36 3.159 -1.596 2.518 1.00 0.00 C ATOM 619 CD1 LEU A 36 3.382 -1.592 1.016 1.00 0.00 C ATOM 620 CD2 LEU A 36 1.801 -2.193 2.862 1.00 0.00 C ATOM 0 H LEU A 36 5.042 0.122 4.900 1.00 0.00 H new ATOM 0 HA LEU A 36 6.344 -2.155 3.751 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.638 -3.144 2.552 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.865 -2.856 4.098 1.00 0.00 H new ATOM 0 HG LEU A 36 3.172 -0.564 2.870 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.576 -1.043 0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 36 4.335 -1.112 0.791 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.396 -2.618 0.648 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.017 -1.633 2.351 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.770 -3.235 2.542 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.642 -2.139 3.939 1.00 0.00 H new ATOM 632 N GLU A 37 6.410 -0.809 1.516 1.00 0.00 N ATOM 633 CA GLU A 37 6.734 0.145 0.459 1.00 0.00 C ATOM 634 C GLU A 37 5.862 -0.083 -0.771 1.00 0.00 C ATOM 635 O GLU A 37 5.466 -1.211 -1.063 1.00 0.00 O ATOM 636 CB GLU A 37 8.211 0.044 0.079 1.00 0.00 C ATOM 637 CG GLU A 37 8.652 1.088 -0.934 1.00 0.00 C ATOM 638 CD GLU A 37 10.057 1.595 -0.672 1.00 0.00 C ATOM 639 OE1 GLU A 37 10.208 2.537 0.134 1.00 0.00 O ATOM 640 OE2 GLU A 37 11.007 1.049 -1.273 1.00 0.00 O ATOM 0 H GLU A 37 6.719 -1.764 1.336 1.00 0.00 H new ATOM 0 HA GLU A 37 6.535 1.146 0.841 1.00 0.00 H new ATOM 0 HB2 GLU A 37 8.817 0.145 0.979 1.00 0.00 H new ATOM 0 HB3 GLU A 37 8.406 -0.949 -0.327 1.00 0.00 H new ATOM 0 HG2 GLU A 37 8.604 0.660 -1.936 1.00 0.00 H new ATOM 0 HG3 GLU A 37 7.957 1.927 -0.912 1.00 0.00 H new ATOM 647 N GLY A 38 5.567 0.997 -1.489 1.00 0.00 N ATOM 648 CA GLY A 38 4.743 0.893 -2.679 1.00 0.00 C ATOM 649 C GLY A 38 4.786 2.148 -3.527 1.00 0.00 C ATOM 650 O GLY A 38 5.083 3.234 -3.028 1.00 0.00 O ATOM 0 H GLY A 38 5.884 1.941 -1.268 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.077 0.044 -3.275 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.712 0.691 -2.387 1.00 0.00 H new ATOM 654 N GLU A 39 4.489 1.999 -4.814 1.00 0.00 N ATOM 655 CA GLU A 39 4.494 3.129 -5.737 1.00 0.00 C ATOM 656 C GLU A 39 3.470 2.926 -6.849 1.00 0.00 C ATOM 657 O GLU A 39 3.096 1.796 -7.163 1.00 0.00 O ATOM 658 CB GLU A 39 5.889 3.327 -6.341 1.00 0.00 C ATOM 659 CG GLU A 39 6.706 2.048 -6.445 1.00 0.00 C ATOM 660 CD GLU A 39 5.951 0.926 -7.130 1.00 0.00 C ATOM 661 OE1 GLU A 39 6.004 0.849 -8.376 1.00 0.00 O ATOM 662 OE2 GLU A 39 5.307 0.124 -6.421 1.00 0.00 O ATOM 0 H GLU A 39 4.242 1.107 -5.242 1.00 0.00 H new ATOM 0 HA GLU A 39 4.224 4.022 -5.174 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.785 3.761 -7.335 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.437 4.048 -5.734 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.624 2.252 -6.996 1.00 0.00 H new ATOM 0 HG3 GLU A 39 6.999 1.726 -5.446 1.00 0.00 H new ATOM 669 N HIS A 40 3.018 4.028 -7.441 1.00 0.00 N ATOM 670 CA HIS A 40 2.035 3.969 -8.516 1.00 0.00 C ATOM 671 C HIS A 40 2.346 4.997 -9.601 1.00 0.00 C ATOM 672 O HIS A 40 2.435 6.194 -9.328 1.00 0.00 O ATOM 673 CB HIS A 40 0.628 4.204 -7.962 1.00 0.00 C ATOM 674 CG HIS A 40 0.433 5.573 -7.386 1.00 0.00 C ATOM 675 ND1 HIS A 40 0.998 5.977 -6.195 1.00 0.00 N ATOM 676 CD2 HIS A 40 -0.269 6.635 -7.847 1.00 0.00 C ATOM 677 CE1 HIS A 40 0.651 7.227 -5.947 1.00 0.00 C ATOM 678 NE2 HIS A 40 -0.116 7.650 -6.934 1.00 0.00 N ATOM 0 H HIS A 40 3.317 4.971 -7.194 1.00 0.00 H new ATOM 0 HA HIS A 40 2.082 2.975 -8.961 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -0.099 4.047 -8.759 1.00 0.00 H new ATOM 0 HB3 HIS A 40 0.421 3.461 -7.191 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.842 6.676 -8.761 1.00 0.00 H new ATOM 0 HE1 HIS A 40 0.945 7.805 -5.083 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.528 8.580 -7.007 1.00 0.00 H new ATOM 687 N HIS A 41 2.506 4.520 -10.832 1.00 0.00 N ATOM 688 CA HIS A 41 2.802 5.395 -11.961 1.00 0.00 C ATOM 689 C HIS A 41 4.056 6.226 -11.702 1.00 0.00 C ATOM 690 O HIS A 41 4.121 7.400 -12.068 1.00 0.00 O ATOM 691 CB HIS A 41 1.615 6.318 -12.241 1.00 0.00 C ATOM 692 CG HIS A 41 1.584 6.846 -13.642 1.00 0.00 C ATOM 693 ND1 HIS A 41 2.050 6.131 -14.726 1.00 0.00 N ATOM 694 CD2 HIS A 41 1.137 8.025 -14.135 1.00 0.00 C ATOM 695 CE1 HIS A 41 1.892 6.849 -15.824 1.00 0.00 C ATOM 696 NE2 HIS A 41 1.340 8.001 -15.493 1.00 0.00 N ATOM 0 H HIS A 41 2.435 3.531 -11.073 1.00 0.00 H new ATOM 0 HA HIS A 41 2.983 4.767 -12.833 1.00 0.00 H new ATOM 0 HB2 HIS A 41 0.690 5.776 -12.045 1.00 0.00 H new ATOM 0 HB3 HIS A 41 1.646 7.157 -11.546 1.00 0.00 H new ATOM 0 HD2 HIS A 41 0.702 8.834 -13.566 1.00 0.00 H new ATOM 0 HE1 HIS A 41 2.168 6.545 -16.823 1.00 0.00 H new ATOM 0 HE2 HIS A 41 1.103 8.752 -16.141 1.00 0.00 H new ATOM 705 N GLY A 42 5.050 5.610 -11.071 1.00 0.00 N ATOM 706 CA GLY A 42 6.288 6.308 -10.777 1.00 0.00 C ATOM 707 C GLY A 42 6.235 7.083 -9.472 1.00 0.00 C ATOM 708 O GLY A 42 7.264 7.552 -8.984 1.00 0.00 O ATOM 0 H GLY A 42 5.020 4.640 -10.758 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.104 5.587 -10.732 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.514 6.995 -11.593 1.00 0.00 H new ATOM 712 N ARG A 43 5.041 7.216 -8.900 1.00 0.00 N ATOM 713 CA ARG A 43 4.876 7.936 -7.643 1.00 0.00 C ATOM 714 C ARG A 43 5.131 7.010 -6.460 1.00 0.00 C ATOM 715 O ARG A 43 4.842 5.816 -6.523 1.00 0.00 O ATOM 716 CB ARG A 43 3.470 8.531 -7.548 1.00 0.00 C ATOM 717 CG ARG A 43 3.441 9.936 -6.970 1.00 0.00 C ATOM 718 CD ARG A 43 3.490 9.916 -5.450 1.00 0.00 C ATOM 719 NE ARG A 43 4.123 11.116 -4.907 1.00 0.00 N ATOM 720 CZ ARG A 43 3.525 12.304 -4.836 1.00 0.00 C ATOM 721 NH1 ARG A 43 2.279 12.454 -5.268 1.00 0.00 N ATOM 722 NH2 ARG A 43 4.174 13.344 -4.331 1.00 0.00 N ATOM 0 H ARG A 43 4.177 6.836 -9.286 1.00 0.00 H new ATOM 0 HA ARG A 43 5.603 8.747 -7.616 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.024 8.547 -8.542 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.850 7.880 -6.931 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.287 10.506 -7.355 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.536 10.447 -7.299 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.477 9.830 -5.056 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.038 9.035 -5.116 1.00 0.00 H new ATOM 0 HE ARG A 43 5.080 11.039 -4.562 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.775 11.657 -5.657 1.00 0.00 H new ATOM 0 HH12 ARG A 43 1.826 13.366 -5.211 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.131 13.234 -3.997 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.716 14.254 -4.277 1.00 0.00 H new ATOM 736 N LEU A 44 5.675 7.565 -5.383 1.00 0.00 N ATOM 737 CA LEU A 44 5.970 6.780 -4.192 1.00 0.00 C ATOM 738 C LEU A 44 4.866 6.913 -3.153 1.00 0.00 C ATOM 739 O LEU A 44 4.311 7.992 -2.948 1.00 0.00 O ATOM 740 CB LEU A 44 7.305 7.212 -3.591 1.00 0.00 C ATOM 741 CG LEU A 44 8.525 6.546 -4.225 1.00 0.00 C ATOM 742 CD1 LEU A 44 9.466 7.589 -4.808 1.00 0.00 C ATOM 743 CD2 LEU A 44 9.252 5.676 -3.210 1.00 0.00 C ATOM 0 H LEU A 44 5.920 8.553 -5.311 1.00 0.00 H new ATOM 0 HA LEU A 44 6.031 5.733 -4.490 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.403 8.293 -3.692 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.298 6.990 -2.524 1.00 0.00 H new ATOM 0 HG LEU A 44 8.179 5.907 -5.037 1.00 0.00 H new ATOM 0 HD11 LEU A 44 10.328 7.093 -5.254 1.00 0.00 H new ATOM 0 HD12 LEU A 44 8.943 8.165 -5.572 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.803 8.258 -4.016 1.00 0.00 H new ATOM 0 HD21 LEU A 44 10.117 5.211 -3.683 1.00 0.00 H new ATOM 0 HD22 LEU A 44 9.582 6.292 -2.373 1.00 0.00 H new ATOM 0 HD23 LEU A 44 8.578 4.901 -2.846 1.00 0.00 H new ATOM 755 N GLY A 45 4.557 5.800 -2.499 1.00 0.00 N ATOM 756 CA GLY A 45 3.524 5.792 -1.482 1.00 0.00 C ATOM 757 C GLY A 45 3.720 4.679 -0.476 1.00 0.00 C ATOM 758 O GLY A 45 3.813 3.508 -0.845 1.00 0.00 O ATOM 0 H GLY A 45 5.007 4.898 -2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.519 6.751 -0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.549 5.682 -1.958 1.00 0.00 H new ATOM 762 N ILE A 46 3.790 5.043 0.799 1.00 0.00 N ATOM 763 CA ILE A 46 3.986 4.067 1.861 1.00 0.00 C ATOM 764 C ILE A 46 2.782 4.026 2.800 1.00 0.00 C ATOM 765 O ILE A 46 2.119 5.039 3.024 1.00 0.00 O ATOM 766 CB ILE A 46 5.264 4.391 2.663 1.00 0.00 C ATOM 767 CG1 ILE A 46 6.482 4.346 1.739 1.00 0.00 C ATOM 768 CG2 ILE A 46 5.441 3.431 3.832 1.00 0.00 C ATOM 769 CD1 ILE A 46 7.775 4.708 2.432 1.00 0.00 C ATOM 0 H ILE A 46 3.714 6.008 1.121 1.00 0.00 H new ATOM 0 HA ILE A 46 4.095 3.087 1.396 1.00 0.00 H new ATOM 0 HB ILE A 46 5.166 5.396 3.075 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.572 3.345 1.318 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.322 5.029 0.905 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.350 3.685 4.377 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.583 3.509 4.500 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.517 2.411 3.457 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.597 4.656 1.718 1.00 0.00 H new ATOM 0 HD12 ILE A 46 7.704 5.720 2.830 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.958 4.010 3.248 1.00 0.00 H new ATOM 781 N PHE A 47 2.509 2.843 3.344 1.00 0.00 N ATOM 782 CA PHE A 47 1.390 2.655 4.259 1.00 0.00 C ATOM 783 C PHE A 47 1.597 1.402 5.107 1.00 0.00 C ATOM 784 O PHE A 47 2.371 0.517 4.740 1.00 0.00 O ATOM 785 CB PHE A 47 0.080 2.547 3.475 1.00 0.00 C ATOM 786 CG PHE A 47 0.143 1.574 2.332 1.00 0.00 C ATOM 787 CD1 PHE A 47 0.862 1.876 1.187 1.00 0.00 C ATOM 788 CD2 PHE A 47 -0.516 0.358 2.404 1.00 0.00 C ATOM 789 CE1 PHE A 47 0.923 0.982 0.134 1.00 0.00 C ATOM 790 CE2 PHE A 47 -0.460 -0.540 1.356 1.00 0.00 C ATOM 791 CZ PHE A 47 0.260 -0.228 0.219 1.00 0.00 C ATOM 0 H PHE A 47 3.051 1.998 3.165 1.00 0.00 H new ATOM 0 HA PHE A 47 1.336 3.519 4.922 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -0.717 2.245 4.155 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -0.185 3.531 3.089 1.00 0.00 H new ATOM 0 HD1 PHE A 47 1.381 2.821 1.116 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.081 0.109 3.290 1.00 0.00 H new ATOM 0 HE1 PHE A 47 1.487 1.229 -0.753 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.978 -1.485 1.425 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.305 -0.928 -0.602 1.00 0.00 H new ATOM 801 N PRO A 48 0.910 1.307 6.259 1.00 0.00 N ATOM 802 CA PRO A 48 1.031 0.151 7.153 1.00 0.00 C ATOM 803 C PRO A 48 0.597 -1.148 6.481 1.00 0.00 C ATOM 804 O PRO A 48 -0.449 -1.206 5.834 1.00 0.00 O ATOM 805 CB PRO A 48 0.095 0.491 8.321 1.00 0.00 C ATOM 806 CG PRO A 48 -0.828 1.532 7.788 1.00 0.00 C ATOM 807 CD PRO A 48 -0.032 2.311 6.782 1.00 0.00 C ATOM 0 HA PRO A 48 2.064 -0.016 7.459 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.454 -0.389 8.655 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.655 0.862 9.179 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -1.704 1.077 7.326 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -1.189 2.180 8.587 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.665 2.720 5.995 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.488 3.152 7.242 1.00 0.00 H new ATOM 815 N ALA A 49 1.410 -2.187 6.639 1.00 0.00 N ATOM 816 CA ALA A 49 1.117 -3.488 6.049 1.00 0.00 C ATOM 817 C ALA A 49 -0.110 -4.127 6.690 1.00 0.00 C ATOM 818 O ALA A 49 -0.797 -4.937 6.067 1.00 0.00 O ATOM 819 CB ALA A 49 2.321 -4.408 6.181 1.00 0.00 C ATOM 0 H ALA A 49 2.279 -2.153 7.172 1.00 0.00 H new ATOM 0 HA ALA A 49 0.899 -3.335 4.992 1.00 0.00 H new ATOM 0 HB1 ALA A 49 2.090 -5.376 5.737 1.00 0.00 H new ATOM 0 HB2 ALA A 49 3.174 -3.967 5.666 1.00 0.00 H new ATOM 0 HB3 ALA A 49 2.563 -4.541 7.235 1.00 0.00 H new ATOM 825 N ASN A 50 -0.379 -3.764 7.940 1.00 0.00 N ATOM 826 CA ASN A 50 -1.521 -4.308 8.666 1.00 0.00 C ATOM 827 C ASN A 50 -2.845 -3.782 8.110 1.00 0.00 C ATOM 828 O ASN A 50 -3.914 -4.267 8.477 1.00 0.00 O ATOM 829 CB ASN A 50 -1.411 -3.966 10.153 1.00 0.00 C ATOM 830 CG ASN A 50 -0.588 -4.981 10.920 1.00 0.00 C ATOM 831 OD1 ASN A 50 0.632 -4.856 11.027 1.00 0.00 O ATOM 832 ND2 ASN A 50 -1.253 -5.996 11.460 1.00 0.00 N ATOM 0 H ASN A 50 0.178 -3.095 8.471 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.509 -5.390 8.539 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.961 -2.979 10.264 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -2.410 -3.911 10.585 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -0.752 -6.711 11.988 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.265 -6.061 11.347 1.00 0.00 H new ATOM 839 N TYR A 51 -2.771 -2.788 7.226 1.00 0.00 N ATOM 840 CA TYR A 51 -3.971 -2.208 6.633 1.00 0.00 C ATOM 841 C TYR A 51 -4.000 -2.433 5.124 1.00 0.00 C ATOM 842 O TYR A 51 -4.249 -1.507 4.351 1.00 0.00 O ATOM 843 CB TYR A 51 -4.041 -0.711 6.941 1.00 0.00 C ATOM 844 CG TYR A 51 -4.140 -0.400 8.418 1.00 0.00 C ATOM 845 CD1 TYR A 51 -3.113 -0.742 9.290 1.00 0.00 C ATOM 846 CD2 TYR A 51 -5.260 0.233 8.941 1.00 0.00 C ATOM 847 CE1 TYR A 51 -3.200 -0.460 10.640 1.00 0.00 C ATOM 848 CE2 TYR A 51 -5.354 0.519 10.290 1.00 0.00 C ATOM 849 CZ TYR A 51 -4.322 0.170 11.135 1.00 0.00 C ATOM 850 OH TYR A 51 -4.412 0.452 12.479 1.00 0.00 O ATOM 0 H TYR A 51 -1.897 -2.371 6.907 1.00 0.00 H new ATOM 0 HA TYR A 51 -4.838 -2.704 7.069 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.155 -0.223 6.534 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -4.903 -0.283 6.430 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.233 -1.236 8.906 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.071 0.506 8.283 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.393 -0.732 11.304 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.231 1.013 10.680 1.00 0.00 H new ATOM 0 HH TYR A 51 -5.265 0.898 12.663 1.00 0.00 H new ATOM 860 N VAL A 52 -3.748 -3.670 4.710 1.00 0.00 N ATOM 861 CA VAL A 52 -3.749 -4.017 3.293 1.00 0.00 C ATOM 862 C VAL A 52 -4.106 -5.486 3.087 1.00 0.00 C ATOM 863 O VAL A 52 -3.968 -6.303 3.998 1.00 0.00 O ATOM 864 CB VAL A 52 -2.379 -3.733 2.643 1.00 0.00 C ATOM 865 CG1 VAL A 52 -1.290 -4.583 3.283 1.00 0.00 C ATOM 866 CG2 VAL A 52 -2.441 -3.971 1.141 1.00 0.00 C ATOM 0 H VAL A 52 -3.540 -4.449 5.335 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.504 -3.393 2.814 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.130 -2.685 2.812 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.333 -4.366 2.809 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.228 -4.354 4.347 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.528 -5.639 3.152 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -1.466 -3.766 0.700 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.716 -5.008 0.948 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.186 -3.310 0.698 1.00 0.00 H new ATOM 876 N GLU A 53 -4.566 -5.815 1.884 1.00 0.00 N ATOM 877 CA GLU A 53 -4.943 -7.185 1.557 1.00 0.00 C ATOM 878 C GLU A 53 -4.139 -7.701 0.368 1.00 0.00 C ATOM 879 O GLU A 53 -4.134 -7.092 -0.701 1.00 0.00 O ATOM 880 CB GLU A 53 -6.440 -7.266 1.249 1.00 0.00 C ATOM 881 CG GLU A 53 -7.296 -7.567 2.469 1.00 0.00 C ATOM 882 CD GLU A 53 -8.235 -6.428 2.819 1.00 0.00 C ATOM 883 OE1 GLU A 53 -7.873 -5.261 2.562 1.00 0.00 O ATOM 884 OE2 GLU A 53 -9.332 -6.704 3.348 1.00 0.00 O ATOM 0 H GLU A 53 -4.687 -5.151 1.119 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.723 -7.812 2.421 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.764 -6.322 0.812 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.607 -8.039 0.499 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -7.879 -8.470 2.286 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.648 -7.773 3.321 1.00 0.00 H new ATOM 891 N VAL A 54 -3.459 -8.826 0.563 1.00 0.00 N ATOM 892 CA VAL A 54 -2.650 -9.423 -0.492 1.00 0.00 C ATOM 893 C VAL A 54 -3.503 -10.278 -1.424 1.00 0.00 C ATOM 894 O VAL A 54 -4.114 -11.258 -0.997 1.00 0.00 O ATOM 895 CB VAL A 54 -1.519 -10.292 0.090 1.00 0.00 C ATOM 896 CG1 VAL A 54 -0.567 -10.737 -1.010 1.00 0.00 C ATOM 897 CG2 VAL A 54 -0.773 -9.537 1.179 1.00 0.00 C ATOM 0 H VAL A 54 -3.452 -9.342 1.443 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.212 -8.600 -1.057 1.00 0.00 H new ATOM 0 HB VAL A 54 -1.962 -11.182 0.536 1.00 0.00 H new ATOM 0 HG11 VAL A 54 0.225 -11.350 -0.580 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -1.114 -11.319 -1.751 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -0.129 -9.861 -1.488 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.022 -10.166 1.579 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -0.341 -8.628 0.761 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.465 -9.275 1.979 1.00 0.00 H new ATOM 907 N LEU A 55 -3.539 -9.900 -2.697 1.00 0.00 N ATOM 908 CA LEU A 55 -4.317 -10.633 -3.690 1.00 0.00 C ATOM 909 C LEU A 55 -3.951 -10.188 -5.105 1.00 0.00 C ATOM 910 O LEU A 55 -4.747 -9.542 -5.788 1.00 0.00 O ATOM 911 CB LEU A 55 -5.814 -10.429 -3.447 1.00 0.00 C ATOM 912 CG LEU A 55 -6.269 -8.968 -3.397 1.00 0.00 C ATOM 913 CD1 LEU A 55 -7.583 -8.790 -4.140 1.00 0.00 C ATOM 914 CD2 LEU A 55 -6.403 -8.501 -1.955 1.00 0.00 C ATOM 0 H LEU A 55 -3.039 -9.091 -3.066 1.00 0.00 H new ATOM 0 HA LEU A 55 -4.082 -11.693 -3.591 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -6.367 -10.939 -4.235 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -6.083 -10.910 -2.506 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.513 -8.356 -3.889 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.889 -7.745 -4.093 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -7.455 -9.084 -5.182 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -8.349 -9.414 -3.679 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.727 -7.460 -1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.138 -9.119 -1.439 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.439 -8.589 -1.453 1.00 0.00 H new ATOM 926 N PRO A 56 -2.736 -10.530 -5.565 1.00 0.00 N ATOM 927 CA PRO A 56 -2.267 -10.164 -6.906 1.00 0.00 C ATOM 928 C PRO A 56 -3.252 -10.573 -7.996 1.00 0.00 C ATOM 929 O PRO A 56 -3.468 -11.761 -8.236 1.00 0.00 O ATOM 930 CB PRO A 56 -0.956 -10.941 -7.051 1.00 0.00 C ATOM 931 CG PRO A 56 -0.484 -11.151 -5.654 1.00 0.00 C ATOM 932 CD PRO A 56 -1.724 -11.300 -4.817 1.00 0.00 C ATOM 0 HA PRO A 56 -2.152 -9.086 -7.016 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -1.113 -11.890 -7.563 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -0.226 -10.381 -7.635 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.144 -12.039 -5.583 1.00 0.00 H new ATOM 0 HG3 PRO A 56 0.117 -10.308 -5.314 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.013 -12.345 -4.710 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -1.580 -10.904 -3.812 1.00 0.00 H new ATOM 940 N LEU A 57 -3.845 -9.583 -8.655 1.00 0.00 N ATOM 941 CA LEU A 57 -4.806 -9.842 -9.720 1.00 0.00 C ATOM 942 C LEU A 57 -4.137 -9.756 -11.088 1.00 0.00 C ATOM 943 O LEU A 57 -4.156 -8.708 -11.735 1.00 0.00 O ATOM 944 CB LEU A 57 -5.967 -8.849 -9.643 1.00 0.00 C ATOM 945 CG LEU A 57 -6.508 -8.594 -8.234 1.00 0.00 C ATOM 946 CD1 LEU A 57 -5.817 -7.392 -7.608 1.00 0.00 C ATOM 947 CD2 LEU A 57 -8.014 -8.386 -8.270 1.00 0.00 C ATOM 0 H LEU A 57 -3.677 -8.594 -8.470 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.194 -10.852 -9.587 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.642 -7.900 -10.068 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -6.781 -9.216 -10.268 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.298 -9.470 -7.620 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -6.214 -7.225 -6.607 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.745 -7.580 -7.547 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.997 -6.509 -8.221 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -8.381 -8.206 -7.259 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -8.248 -7.527 -8.899 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -8.495 -9.276 -8.677 1.00 0.00 H new