USER MOD reduce.3.24.130724 H: found=0, std=0, add=664, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 664 hydrogens (35 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 17 SER OG : rot 156:sc= 1.04 USER MOD Set 1.2: A 48 THR OG1 : rot 70:sc= 1.33 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 45:sc= 0.336 USER MOD Single : A 6 THR OG1 : rot -68:sc= 1.2 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0585 USER MOD Single : A 21 THR OG1 : rot 22:sc= 0.645 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.211 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 130:sc=-0.00387 USER MOD Single : A 46 MET CE :methyl -154:sc= -0.305 (180deg=-1.11) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot -165:sc= -1.32 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -68:sc= 0.815 USER MOD Single : A 79 ASN : amide:sc= -3.41! C(o=-3.4!,f=-3.8!) USER MOD Single : A 87 SXO O33 : rot 8:sc= 0.682 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.745 12.491 -6.836 1.00 3.98 N ATOM 2 CA MET A 1 -13.123 12.655 -6.318 1.00 3.18 C ATOM 3 C MET A 1 -13.280 11.935 -4.980 1.00 2.64 C ATOM 4 O MET A 1 -12.961 10.749 -4.868 1.00 2.90 O ATOM 5 CB MET A 1 -14.141 12.127 -7.334 1.00 3.46 C ATOM 6 CG MET A 1 -15.588 12.338 -6.914 1.00 3.84 C ATOM 7 SD MET A 1 -16.763 11.755 -8.153 1.00 4.73 S ATOM 8 CE MET A 1 -18.319 12.150 -7.352 1.00 5.02 C ATOM 0 H1 MET A 1 -11.655 12.986 -7.746 1.00 3.98 H new ATOM 0 H2 MET A 1 -11.068 12.892 -6.155 1.00 3.98 H new ATOM 0 H3 MET A 1 -11.543 11.480 -6.971 1.00 3.98 H new ATOM 0 HA MET A 1 -13.310 13.717 -6.161 1.00 3.18 H new ATOM 0 HB2 MET A 1 -13.974 12.619 -8.292 1.00 3.46 H new ATOM 0 HB3 MET A 1 -13.968 11.062 -7.489 1.00 3.46 H new ATOM 0 HG2 MET A 1 -15.769 11.817 -5.974 1.00 3.84 H new ATOM 0 HG3 MET A 1 -15.758 13.399 -6.729 1.00 3.84 H new ATOM 0 HE1 MET A 1 -19.146 11.849 -7.995 1.00 5.02 H new ATOM 0 HE2 MET A 1 -18.385 11.618 -6.403 1.00 5.02 H new ATOM 0 HE3 MET A 1 -18.373 13.223 -7.171 1.00 5.02 H new ATOM 20 N ALA A 2 -13.740 12.686 -3.972 1.00 2.32 N ATOM 21 CA ALA A 2 -13.980 12.174 -2.620 1.00 1.93 C ATOM 22 C ALA A 2 -12.672 11.909 -1.876 1.00 1.46 C ATOM 23 O ALA A 2 -11.585 11.929 -2.461 1.00 1.43 O ATOM 24 CB ALA A 2 -14.851 10.921 -2.646 1.00 2.06 C ATOM 0 H ALA A 2 -13.958 13.677 -4.075 1.00 2.32 H new ATOM 0 HA ALA A 2 -14.520 12.949 -2.076 1.00 1.93 H new ATOM 0 HB1 ALA A 2 -15.010 10.567 -1.627 1.00 2.06 H new ATOM 0 HB2 ALA A 2 -15.813 11.156 -3.103 1.00 2.06 H new ATOM 0 HB3 ALA A 2 -14.354 10.144 -3.227 1.00 2.06 H new ATOM 30 N THR A 3 -12.789 11.676 -0.580 1.00 1.35 N ATOM 31 CA THR A 3 -11.641 11.387 0.259 1.00 1.09 C ATOM 32 C THR A 3 -11.324 9.899 0.231 1.00 0.90 C ATOM 33 O THR A 3 -12.045 9.092 0.817 1.00 1.14 O ATOM 34 CB THR A 3 -11.916 11.835 1.705 1.00 1.49 C ATOM 35 OG1 THR A 3 -13.195 11.346 2.130 1.00 2.10 O ATOM 36 CG2 THR A 3 -11.891 13.350 1.816 1.00 2.10 C ATOM 0 H THR A 3 -13.679 11.682 -0.082 1.00 1.35 H new ATOM 0 HA THR A 3 -10.783 11.936 -0.128 1.00 1.09 H new ATOM 0 HB THR A 3 -11.134 11.426 2.345 1.00 1.49 H new ATOM 0 HG1 THR A 3 -13.290 10.407 1.866 1.00 2.10 H new ATOM 0 HG21 THR A 3 -12.088 13.643 2.847 1.00 2.10 H new ATOM 0 HG22 THR A 3 -10.911 13.721 1.514 1.00 2.10 H new ATOM 0 HG23 THR A 3 -12.656 13.775 1.166 1.00 2.10 H new ATOM 44 N LEU A 4 -10.246 9.543 -0.449 1.00 0.64 N ATOM 45 CA LEU A 4 -9.884 8.147 -0.639 1.00 0.51 C ATOM 46 C LEU A 4 -8.381 7.978 -0.454 1.00 0.45 C ATOM 47 O LEU A 4 -7.679 8.938 -0.138 1.00 0.52 O ATOM 48 CB LEU A 4 -10.276 7.679 -2.051 1.00 0.57 C ATOM 49 CG LEU A 4 -11.747 7.866 -2.445 1.00 0.58 C ATOM 50 CD1 LEU A 4 -11.958 7.501 -3.906 1.00 0.88 C ATOM 51 CD2 LEU A 4 -12.653 7.021 -1.564 1.00 0.84 C ATOM 0 H LEU A 4 -9.603 10.206 -0.881 1.00 0.64 H new ATOM 0 HA LEU A 4 -10.417 7.545 0.097 1.00 0.51 H new ATOM 0 HB2 LEU A 4 -9.658 8.213 -2.772 1.00 0.57 H new ATOM 0 HB3 LEU A 4 -10.029 6.621 -2.142 1.00 0.57 H new ATOM 0 HG LEU A 4 -12.003 8.916 -2.303 1.00 0.58 H new ATOM 0 HD11 LEU A 4 -13.007 7.640 -4.168 1.00 0.88 H new ATOM 0 HD12 LEU A 4 -11.339 8.142 -4.534 1.00 0.88 H new ATOM 0 HD13 LEU A 4 -11.679 6.459 -4.065 1.00 0.88 H new ATOM 0 HD21 LEU A 4 -13.691 7.169 -1.861 1.00 0.84 H new ATOM 0 HD22 LEU A 4 -12.391 5.969 -1.675 1.00 0.84 H new ATOM 0 HD23 LEU A 4 -12.528 7.318 -0.523 1.00 0.84 H new ATOM 63 N LEU A 5 -7.898 6.763 -0.657 1.00 0.39 N ATOM 64 CA LEU A 5 -6.476 6.471 -0.546 1.00 0.35 C ATOM 65 C LEU A 5 -5.795 6.897 -1.843 1.00 0.35 C ATOM 66 O LEU A 5 -6.194 6.453 -2.921 1.00 0.41 O ATOM 67 CB LEU A 5 -6.279 4.967 -0.303 1.00 0.38 C ATOM 68 CG LEU A 5 -5.061 4.562 0.542 1.00 0.58 C ATOM 69 CD1 LEU A 5 -5.045 3.056 0.750 1.00 1.00 C ATOM 70 CD2 LEU A 5 -3.759 5.010 -0.103 1.00 0.98 C ATOM 0 H LEU A 5 -8.474 5.957 -0.901 1.00 0.39 H new ATOM 0 HA LEU A 5 -6.038 7.015 0.291 1.00 0.35 H new ATOM 0 HB2 LEU A 5 -7.175 4.580 0.182 1.00 0.38 H new ATOM 0 HB3 LEU A 5 -6.202 4.472 -1.271 1.00 0.38 H new ATOM 0 HG LEU A 5 -5.147 5.061 1.507 1.00 0.58 H new ATOM 0 HD11 LEU A 5 -4.178 2.781 1.350 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -5.955 2.750 1.266 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -4.991 2.556 -0.217 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -2.920 4.706 0.523 1.00 0.98 H new ATOM 0 HD22 LEU A 5 -3.663 4.550 -1.087 1.00 0.98 H new ATOM 0 HD23 LEU A 5 -3.759 6.095 -0.208 1.00 0.98 H new ATOM 82 N THR A 6 -4.794 7.766 -1.748 1.00 0.39 N ATOM 83 CA THR A 6 -4.137 8.283 -2.938 1.00 0.49 C ATOM 84 C THR A 6 -2.635 8.004 -2.922 1.00 0.42 C ATOM 85 O THR A 6 -2.117 7.382 -1.991 1.00 0.41 O ATOM 86 CB THR A 6 -4.364 9.802 -3.101 1.00 0.69 C ATOM 87 OG1 THR A 6 -3.717 10.519 -2.040 1.00 1.21 O ATOM 88 CG2 THR A 6 -5.851 10.130 -3.110 1.00 1.03 C ATOM 0 H THR A 6 -4.424 8.123 -0.867 1.00 0.39 H new ATOM 0 HA THR A 6 -4.586 7.762 -3.784 1.00 0.49 H new ATOM 0 HB THR A 6 -3.934 10.107 -4.055 1.00 0.69 H new ATOM 0 HG1 THR A 6 -4.174 10.333 -1.193 1.00 1.21 H new ATOM 0 HG21 THR A 6 -5.986 11.205 -3.226 1.00 1.03 H new ATOM 0 HG22 THR A 6 -6.333 9.613 -3.940 1.00 1.03 H new ATOM 0 HG23 THR A 6 -6.300 9.807 -2.171 1.00 1.03 H new ATOM 96 N THR A 7 -1.949 8.477 -3.959 1.00 0.47 N ATOM 97 CA THR A 7 -0.506 8.322 -4.089 1.00 0.45 C ATOM 98 C THR A 7 0.227 8.938 -2.895 1.00 0.34 C ATOM 99 O THR A 7 1.007 8.267 -2.214 1.00 0.33 O ATOM 100 CB THR A 7 -0.017 8.992 -5.388 1.00 0.59 C ATOM 101 OG1 THR A 7 -0.822 8.563 -6.496 1.00 1.30 O ATOM 102 CG2 THR A 7 1.443 8.660 -5.661 1.00 1.06 C ATOM 0 H THR A 7 -2.381 8.980 -4.734 1.00 0.47 H new ATOM 0 HA THR A 7 -0.286 7.255 -4.119 1.00 0.45 H new ATOM 0 HB THR A 7 -0.109 10.071 -5.265 1.00 0.59 H new ATOM 0 HG1 THR A 7 -0.506 8.995 -7.317 1.00 1.30 H new ATOM 0 HG21 THR A 7 1.760 9.146 -6.583 1.00 1.06 H new ATOM 0 HG22 THR A 7 2.058 9.015 -4.834 1.00 1.06 H new ATOM 0 HG23 THR A 7 1.558 7.581 -5.762 1.00 1.06 H new ATOM 110 N ASP A 8 -0.033 10.219 -2.654 1.00 0.41 N ATOM 111 CA ASP A 8 0.627 10.959 -1.580 1.00 0.46 C ATOM 112 C ASP A 8 0.301 10.349 -0.220 1.00 0.40 C ATOM 113 O ASP A 8 1.146 10.314 0.678 1.00 0.48 O ATOM 114 CB ASP A 8 0.208 12.429 -1.614 1.00 0.64 C ATOM 115 CG ASP A 8 0.880 13.253 -0.534 1.00 1.36 C ATOM 116 OD1 ASP A 8 2.111 13.447 -0.609 1.00 1.63 O ATOM 117 OD2 ASP A 8 0.177 13.733 0.375 1.00 2.19 O ATOM 0 H ASP A 8 -0.701 10.771 -3.192 1.00 0.41 H new ATOM 0 HA ASP A 8 1.704 10.895 -1.734 1.00 0.46 H new ATOM 0 HB2 ASP A 8 0.451 12.849 -2.590 1.00 0.64 H new ATOM 0 HB3 ASP A 8 -0.874 12.497 -1.497 1.00 0.64 H new ATOM 122 N ASP A 9 -0.922 9.858 -0.074 1.00 0.40 N ATOM 123 CA ASP A 9 -1.335 9.191 1.156 1.00 0.44 C ATOM 124 C ASP A 9 -0.552 7.903 1.364 1.00 0.38 C ATOM 125 O ASP A 9 -0.070 7.630 2.463 1.00 0.44 O ATOM 126 CB ASP A 9 -2.829 8.885 1.134 1.00 0.58 C ATOM 127 CG ASP A 9 -3.676 10.112 1.383 1.00 0.86 C ATOM 128 OD1 ASP A 9 -3.606 10.667 2.504 1.00 1.12 O ATOM 129 OD2 ASP A 9 -4.417 10.522 0.468 1.00 1.12 O ATOM 0 H ASP A 9 -1.646 9.908 -0.791 1.00 0.40 H new ATOM 0 HA ASP A 9 -1.126 9.869 1.984 1.00 0.44 H new ATOM 0 HB2 ASP A 9 -3.094 8.455 0.168 1.00 0.58 H new ATOM 0 HB3 ASP A 9 -3.054 8.133 1.890 1.00 0.58 H new ATOM 134 N LEU A 10 -0.421 7.118 0.300 1.00 0.35 N ATOM 135 CA LEU A 10 0.324 5.870 0.352 1.00 0.37 C ATOM 136 C LEU A 10 1.786 6.152 0.689 1.00 0.37 C ATOM 137 O LEU A 10 2.423 5.405 1.431 1.00 0.42 O ATOM 138 CB LEU A 10 0.223 5.144 -0.992 1.00 0.42 C ATOM 139 CG LEU A 10 0.864 3.757 -1.041 1.00 0.58 C ATOM 140 CD1 LEU A 10 0.123 2.797 -0.125 1.00 1.08 C ATOM 141 CD2 LEU A 10 0.878 3.230 -2.466 1.00 0.79 C ATOM 0 H LEU A 10 -0.825 7.328 -0.613 1.00 0.35 H new ATOM 0 HA LEU A 10 -0.101 5.233 1.128 1.00 0.37 H new ATOM 0 HB2 LEU A 10 -0.830 5.048 -1.255 1.00 0.42 H new ATOM 0 HB3 LEU A 10 0.687 5.767 -1.757 1.00 0.42 H new ATOM 0 HG LEU A 10 1.894 3.839 -0.693 1.00 0.58 H new ATOM 0 HD11 LEU A 10 0.592 1.814 -0.172 1.00 1.08 H new ATOM 0 HD12 LEU A 10 0.161 3.169 0.899 1.00 1.08 H new ATOM 0 HD13 LEU A 10 -0.916 2.718 -0.444 1.00 1.08 H new ATOM 0 HD21 LEU A 10 1.338 2.242 -2.484 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -0.144 3.162 -2.839 1.00 0.79 H new ATOM 0 HD23 LEU A 10 1.451 3.908 -3.099 1.00 0.79 H new ATOM 153 N ARG A 11 2.289 7.258 0.154 1.00 0.37 N ATOM 154 CA ARG A 11 3.653 7.722 0.408 1.00 0.45 C ATOM 155 C ARG A 11 3.936 7.855 1.911 1.00 0.48 C ATOM 156 O ARG A 11 5.084 7.768 2.349 1.00 0.60 O ATOM 157 CB ARG A 11 3.861 9.067 -0.301 1.00 0.52 C ATOM 158 CG ARG A 11 5.194 9.738 -0.016 1.00 0.67 C ATOM 159 CD ARG A 11 5.295 11.088 -0.718 1.00 0.85 C ATOM 160 NE ARG A 11 5.350 10.957 -2.177 1.00 1.04 N ATOM 161 CZ ARG A 11 4.719 11.772 -3.029 1.00 1.36 C ATOM 162 NH1 ARG A 11 3.874 12.698 -2.582 1.00 1.64 N ATOM 163 NH2 ARG A 11 4.909 11.633 -4.334 1.00 2.17 N ATOM 0 H ARG A 11 1.760 7.864 -0.473 1.00 0.37 H new ATOM 0 HA ARG A 11 4.353 6.984 0.016 1.00 0.45 H new ATOM 0 HB2 ARG A 11 3.770 8.913 -1.376 1.00 0.52 H new ATOM 0 HB3 ARG A 11 3.059 9.744 -0.007 1.00 0.52 H new ATOM 0 HG2 ARG A 11 5.312 9.875 1.059 1.00 0.67 H new ATOM 0 HG3 ARG A 11 6.007 9.092 -0.347 1.00 0.67 H new ATOM 0 HD2 ARG A 11 4.437 11.702 -0.443 1.00 0.85 H new ATOM 0 HD3 ARG A 11 6.186 11.610 -0.369 1.00 0.85 H new ATOM 0 HE ARG A 11 5.905 10.195 -2.567 1.00 1.04 H new ATOM 0 HH11 ARG A 11 3.702 12.791 -1.581 1.00 1.64 H new ATOM 0 HH12 ARG A 11 3.398 13.315 -3.241 1.00 1.64 H new ATOM 0 HH21 ARG A 11 5.534 10.907 -4.684 1.00 2.17 H new ATOM 0 HH22 ARG A 11 4.430 12.252 -4.988 1.00 2.17 H new ATOM 177 N ARG A 12 2.890 8.071 2.698 1.00 0.43 N ATOM 178 CA ARG A 12 3.041 8.234 4.137 1.00 0.46 C ATOM 179 C ARG A 12 3.168 6.888 4.848 1.00 0.44 C ATOM 180 O ARG A 12 4.040 6.716 5.697 1.00 0.46 O ATOM 181 CB ARG A 12 1.862 9.021 4.707 1.00 0.53 C ATOM 182 CG ARG A 12 1.673 10.390 4.067 1.00 0.91 C ATOM 183 CD ARG A 12 2.756 11.381 4.481 1.00 1.49 C ATOM 184 NE ARG A 12 4.095 10.964 4.063 1.00 2.06 N ATOM 185 CZ ARG A 12 5.014 11.795 3.581 1.00 2.93 C ATOM 186 NH1 ARG A 12 4.726 13.083 3.414 1.00 3.32 N ATOM 187 NH2 ARG A 12 6.217 11.336 3.255 1.00 3.66 N ATOM 0 H ARG A 12 1.929 8.137 2.364 1.00 0.43 H new ATOM 0 HA ARG A 12 3.962 8.790 4.311 1.00 0.46 H new ATOM 0 HB2 ARG A 12 0.950 8.439 4.575 1.00 0.53 H new ATOM 0 HB3 ARG A 12 2.006 9.148 5.780 1.00 0.53 H new ATOM 0 HG2 ARG A 12 1.677 10.284 2.982 1.00 0.91 H new ATOM 0 HG3 ARG A 12 0.696 10.786 4.345 1.00 0.91 H new ATOM 0 HD2 ARG A 12 2.533 12.357 4.050 1.00 1.49 H new ATOM 0 HD3 ARG A 12 2.739 11.500 5.564 1.00 1.49 H new ATOM 0 HE ARG A 12 4.338 9.977 4.146 1.00 2.06 H new ATOM 0 HH11 ARG A 12 3.799 13.434 3.656 1.00 3.32 H new ATOM 0 HH12 ARG A 12 5.432 13.720 3.044 1.00 3.32 H new ATOM 0 HH21 ARG A 12 6.435 10.347 3.375 1.00 3.66 H new ATOM 0 HH22 ARG A 12 6.923 11.973 2.885 1.00 3.66 H new ATOM 201 N ALA A 13 2.321 5.937 4.472 1.00 0.43 N ATOM 202 CA ALA A 13 2.211 4.668 5.192 1.00 0.44 C ATOM 203 C ALA A 13 3.500 3.847 5.125 1.00 0.43 C ATOM 204 O ALA A 13 3.876 3.187 6.102 1.00 0.47 O ATOM 205 CB ALA A 13 1.043 3.862 4.653 1.00 0.49 C ATOM 0 H ALA A 13 1.697 6.019 3.670 1.00 0.43 H new ATOM 0 HA ALA A 13 2.036 4.904 6.242 1.00 0.44 H new ATOM 0 HB1 ALA A 13 0.970 2.920 5.196 1.00 0.49 H new ATOM 0 HB2 ALA A 13 0.120 4.428 4.782 1.00 0.49 H new ATOM 0 HB3 ALA A 13 1.199 3.659 3.593 1.00 0.49 H new ATOM 211 N LEU A 14 4.175 3.883 3.979 1.00 0.41 N ATOM 212 CA LEU A 14 5.438 3.163 3.813 1.00 0.45 C ATOM 213 C LEU A 14 6.506 3.726 4.749 1.00 0.47 C ATOM 214 O LEU A 14 7.373 3.001 5.245 1.00 0.53 O ATOM 215 CB LEU A 14 5.932 3.242 2.361 1.00 0.49 C ATOM 216 CG LEU A 14 5.279 2.275 1.366 1.00 0.51 C ATOM 217 CD1 LEU A 14 5.406 0.842 1.852 1.00 0.79 C ATOM 218 CD2 LEU A 14 3.821 2.632 1.124 1.00 0.70 C ATOM 0 H LEU A 14 3.872 4.400 3.154 1.00 0.41 H new ATOM 0 HA LEU A 14 5.257 2.118 4.064 1.00 0.45 H new ATOM 0 HB2 LEU A 14 5.776 4.259 2.002 1.00 0.49 H new ATOM 0 HB3 LEU A 14 7.007 3.064 2.356 1.00 0.49 H new ATOM 0 HG LEU A 14 5.806 2.367 0.416 1.00 0.51 H new ATOM 0 HD11 LEU A 14 4.937 0.171 1.133 1.00 0.79 H new ATOM 0 HD12 LEU A 14 6.460 0.585 1.954 1.00 0.79 H new ATOM 0 HD13 LEU A 14 4.912 0.740 2.818 1.00 0.79 H new ATOM 0 HD21 LEU A 14 3.387 1.928 0.414 1.00 0.70 H new ATOM 0 HD22 LEU A 14 3.273 2.583 2.065 1.00 0.70 H new ATOM 0 HD23 LEU A 14 3.756 3.642 0.719 1.00 0.70 H new ATOM 230 N VAL A 15 6.426 5.023 5.001 1.00 0.50 N ATOM 231 CA VAL A 15 7.388 5.698 5.851 1.00 0.57 C ATOM 232 C VAL A 15 7.074 5.452 7.322 1.00 0.60 C ATOM 233 O VAL A 15 7.982 5.282 8.133 1.00 0.71 O ATOM 234 CB VAL A 15 7.412 7.215 5.555 1.00 0.60 C ATOM 235 CG1 VAL A 15 8.331 7.951 6.514 1.00 0.70 C ATOM 236 CG2 VAL A 15 7.833 7.472 4.111 1.00 0.60 C ATOM 0 H VAL A 15 5.698 5.631 4.625 1.00 0.50 H new ATOM 0 HA VAL A 15 8.375 5.288 5.634 1.00 0.57 H new ATOM 0 HB VAL A 15 6.402 7.598 5.699 1.00 0.60 H new ATOM 0 HG11 VAL A 15 8.325 9.015 6.279 1.00 0.70 H new ATOM 0 HG12 VAL A 15 7.983 7.803 7.536 1.00 0.70 H new ATOM 0 HG13 VAL A 15 9.345 7.563 6.416 1.00 0.70 H new ATOM 0 HG21 VAL A 15 7.844 8.545 3.921 1.00 0.60 H new ATOM 0 HG22 VAL A 15 8.830 7.064 3.944 1.00 0.60 H new ATOM 0 HG23 VAL A 15 7.126 6.991 3.435 1.00 0.60 H new ATOM 246 N GLU A 16 5.785 5.414 7.660 1.00 0.59 N ATOM 247 CA GLU A 16 5.360 5.162 9.034 1.00 0.70 C ATOM 248 C GLU A 16 5.912 3.841 9.550 1.00 0.75 C ATOM 249 O GLU A 16 6.418 3.758 10.669 1.00 0.92 O ATOM 250 CB GLU A 16 3.838 5.098 9.140 1.00 0.86 C ATOM 251 CG GLU A 16 3.105 6.372 8.761 1.00 0.96 C ATOM 252 CD GLU A 16 1.622 6.256 9.044 1.00 1.17 C ATOM 253 OE1 GLU A 16 0.966 5.377 8.446 1.00 1.28 O ATOM 254 OE2 GLU A 16 1.115 7.014 9.897 1.00 1.49 O ATOM 0 H GLU A 16 5.019 5.554 7.001 1.00 0.59 H new ATOM 0 HA GLU A 16 5.745 5.989 9.631 1.00 0.70 H new ATOM 0 HB2 GLU A 16 3.480 4.290 8.503 1.00 0.86 H new ATOM 0 HB3 GLU A 16 3.573 4.837 10.165 1.00 0.86 H new ATOM 0 HG2 GLU A 16 3.519 7.212 9.318 1.00 0.96 H new ATOM 0 HG3 GLU A 16 3.260 6.583 7.703 1.00 0.96 H new ATOM 261 N SER A 17 5.780 2.809 8.729 1.00 0.68 N ATOM 262 CA SER A 17 6.097 1.451 9.140 1.00 0.78 C ATOM 263 C SER A 17 7.571 1.097 8.934 1.00 0.80 C ATOM 264 O SER A 17 8.193 0.478 9.798 1.00 1.05 O ATOM 265 CB SER A 17 5.195 0.473 8.379 1.00 0.81 C ATOM 266 OG SER A 17 5.070 0.847 7.013 1.00 1.25 O ATOM 0 H SER A 17 5.453 2.889 7.766 1.00 0.68 H new ATOM 0 HA SER A 17 5.913 1.375 10.212 1.00 0.78 H new ATOM 0 HB2 SER A 17 5.607 -0.534 8.447 1.00 0.81 H new ATOM 0 HB3 SER A 17 4.209 0.446 8.843 1.00 0.81 H new ATOM 0 HG SER A 17 4.833 0.060 6.479 1.00 1.25 H new ATOM 272 N ALA A 18 8.139 1.495 7.801 1.00 0.74 N ATOM 273 CA ALA A 18 9.464 1.015 7.425 1.00 0.87 C ATOM 274 C ALA A 18 10.482 2.135 7.236 1.00 1.11 C ATOM 275 O ALA A 18 11.523 2.156 7.891 1.00 1.68 O ATOM 276 CB ALA A 18 9.366 0.191 6.153 1.00 1.09 C ATOM 0 H ALA A 18 7.711 2.139 7.136 1.00 0.74 H new ATOM 0 HA ALA A 18 9.823 0.403 8.252 1.00 0.87 H new ATOM 0 HB1 ALA A 18 10.357 -0.167 5.874 1.00 1.09 H new ATOM 0 HB2 ALA A 18 8.707 -0.661 6.321 1.00 1.09 H new ATOM 0 HB3 ALA A 18 8.963 0.808 5.350 1.00 1.09 H new ATOM 282 N GLY A 19 10.181 3.054 6.329 1.00 1.18 N ATOM 283 CA GLY A 19 11.163 4.042 5.917 1.00 1.63 C ATOM 284 C GLY A 19 11.298 5.216 6.871 1.00 1.60 C ATOM 285 O GLY A 19 11.079 6.361 6.479 1.00 2.14 O ATOM 0 H GLY A 19 9.274 3.135 5.870 1.00 1.18 H new ATOM 0 HA2 GLY A 19 12.133 3.555 5.817 1.00 1.63 H new ATOM 0 HA3 GLY A 19 10.892 4.418 4.930 1.00 1.63 H new ATOM 289 N GLU A 20 11.675 4.946 8.113 1.00 1.86 N ATOM 290 CA GLU A 20 11.910 6.017 9.072 1.00 2.28 C ATOM 291 C GLU A 20 13.285 6.636 8.848 1.00 2.06 C ATOM 292 O GLU A 20 14.303 6.070 9.253 1.00 2.51 O ATOM 293 CB GLU A 20 11.806 5.523 10.519 1.00 3.28 C ATOM 294 CG GLU A 20 11.993 6.647 11.530 1.00 4.13 C ATOM 295 CD GLU A 20 12.122 6.161 12.959 1.00 4.94 C ATOM 296 OE1 GLU A 20 11.077 5.956 13.615 1.00 5.47 O ATOM 297 OE2 GLU A 20 13.262 5.943 13.420 1.00 5.32 O ATOM 0 H GLU A 20 11.824 4.005 8.478 1.00 1.86 H new ATOM 0 HA GLU A 20 11.135 6.767 8.912 1.00 2.28 H new ATOM 0 HB2 GLU A 20 10.832 5.058 10.672 1.00 3.28 H new ATOM 0 HB3 GLU A 20 12.558 4.753 10.692 1.00 3.28 H new ATOM 0 HG2 GLU A 20 12.884 7.217 11.267 1.00 4.13 H new ATOM 0 HG3 GLU A 20 11.146 7.330 11.462 1.00 4.13 H new ATOM 304 N THR A 21 13.296 7.789 8.181 1.00 2.21 N ATOM 305 CA THR A 21 14.511 8.579 7.955 1.00 2.61 C ATOM 306 C THR A 21 15.664 7.756 7.383 1.00 2.53 C ATOM 307 O THR A 21 16.830 7.969 7.720 1.00 3.19 O ATOM 308 CB THR A 21 14.983 9.281 9.239 1.00 3.61 C ATOM 309 OG1 THR A 21 15.116 8.342 10.310 1.00 3.97 O ATOM 310 CG2 THR A 21 14.019 10.384 9.648 1.00 4.47 C ATOM 0 H THR A 21 12.457 8.207 7.778 1.00 2.21 H new ATOM 0 HA THR A 21 14.230 9.327 7.214 1.00 2.61 H new ATOM 0 HB THR A 21 15.956 9.726 9.030 1.00 3.61 H new ATOM 0 HG1 THR A 21 15.225 7.440 9.943 1.00 3.97 H new ATOM 0 HG21 THR A 21 14.379 10.862 10.559 1.00 4.47 H new ATOM 0 HG22 THR A 21 13.954 11.124 8.851 1.00 4.47 H new ATOM 0 HG23 THR A 21 13.032 9.957 9.828 1.00 4.47 H new ATOM 318 N ASP A 22 15.332 6.840 6.500 1.00 2.22 N ATOM 319 CA ASP A 22 16.340 6.025 5.833 1.00 2.50 C ATOM 320 C ASP A 22 16.504 6.489 4.395 1.00 2.35 C ATOM 321 O ASP A 22 15.537 6.519 3.629 1.00 2.83 O ATOM 322 CB ASP A 22 15.969 4.540 5.881 1.00 3.16 C ATOM 323 CG ASP A 22 16.962 3.669 5.130 1.00 3.77 C ATOM 324 OD1 ASP A 22 18.168 3.707 5.462 1.00 4.01 O ATOM 325 OD2 ASP A 22 16.542 2.939 4.209 1.00 4.40 O ATOM 0 H ASP A 22 14.372 6.636 6.223 1.00 2.22 H new ATOM 0 HA ASP A 22 17.288 6.146 6.358 1.00 2.50 H new ATOM 0 HB2 ASP A 22 15.918 4.215 6.920 1.00 3.16 H new ATOM 0 HB3 ASP A 22 14.975 4.403 5.455 1.00 3.16 H new ATOM 330 N GLY A 23 17.728 6.864 4.034 1.00 2.30 N ATOM 331 CA GLY A 23 17.987 7.403 2.712 1.00 2.50 C ATOM 332 C GLY A 23 18.048 6.331 1.640 1.00 2.18 C ATOM 333 O GLY A 23 19.073 6.159 0.981 1.00 2.54 O ATOM 0 H GLY A 23 18.548 6.803 4.637 1.00 2.30 H new ATOM 0 HA2 GLY A 23 17.206 8.120 2.458 1.00 2.50 H new ATOM 0 HA3 GLY A 23 18.930 7.950 2.726 1.00 2.50 H new ATOM 337 N THR A 24 16.957 5.602 1.472 1.00 1.95 N ATOM 338 CA THR A 24 16.869 4.593 0.434 1.00 2.00 C ATOM 339 C THR A 24 16.389 5.237 -0.868 1.00 1.78 C ATOM 340 O THR A 24 16.358 6.463 -0.982 1.00 1.91 O ATOM 341 CB THR A 24 15.924 3.434 0.853 1.00 2.29 C ATOM 342 OG1 THR A 24 16.035 2.337 -0.064 1.00 3.02 O ATOM 343 CG2 THR A 24 14.473 3.896 0.930 1.00 2.19 C ATOM 0 H THR A 24 16.118 5.692 2.045 1.00 1.95 H new ATOM 0 HA THR A 24 17.860 4.167 0.279 1.00 2.00 H new ATOM 0 HB THR A 24 16.231 3.105 1.846 1.00 2.29 H new ATOM 0 HG1 THR A 24 15.434 1.615 0.216 1.00 3.02 H new ATOM 0 HG21 THR A 24 13.840 3.059 1.226 1.00 2.19 H new ATOM 0 HG22 THR A 24 14.384 4.696 1.665 1.00 2.19 H new ATOM 0 HG23 THR A 24 14.156 4.263 -0.046 1.00 2.19 H new ATOM 351 N ASP A 25 16.021 4.431 -1.847 1.00 1.72 N ATOM 352 CA ASP A 25 15.519 4.967 -3.101 1.00 1.73 C ATOM 353 C ASP A 25 14.035 4.667 -3.224 1.00 1.40 C ATOM 354 O ASP A 25 13.636 3.588 -3.668 1.00 1.55 O ATOM 355 CB ASP A 25 16.294 4.402 -4.293 1.00 2.18 C ATOM 356 CG ASP A 25 16.014 5.155 -5.582 1.00 2.30 C ATOM 357 OD1 ASP A 25 15.687 6.362 -5.518 1.00 2.59 O ATOM 358 OD2 ASP A 25 16.147 4.553 -6.666 1.00 2.76 O ATOM 0 H ASP A 25 16.059 3.413 -1.801 1.00 1.72 H new ATOM 0 HA ASP A 25 15.663 6.047 -3.104 1.00 1.73 H new ATOM 0 HB2 ASP A 25 17.362 4.441 -4.079 1.00 2.18 H new ATOM 0 HB3 ASP A 25 16.034 3.352 -4.426 1.00 2.18 H new ATOM 363 N LEU A 26 13.227 5.616 -2.775 1.00 1.15 N ATOM 364 CA LEU A 26 11.779 5.449 -2.730 1.00 1.01 C ATOM 365 C LEU A 26 11.060 6.701 -3.247 1.00 1.04 C ATOM 366 O LEU A 26 9.845 6.696 -3.462 1.00 1.18 O ATOM 367 CB LEU A 26 11.345 5.147 -1.288 1.00 1.12 C ATOM 368 CG LEU A 26 9.846 4.917 -1.081 1.00 0.89 C ATOM 369 CD1 LEU A 26 9.393 3.644 -1.778 1.00 1.28 C ATOM 370 CD2 LEU A 26 9.516 4.861 0.403 1.00 1.60 C ATOM 0 H LEU A 26 13.553 6.520 -2.433 1.00 1.15 H new ATOM 0 HA LEU A 26 11.505 4.616 -3.378 1.00 1.01 H new ATOM 0 HB2 LEU A 26 11.881 4.262 -0.945 1.00 1.12 H new ATOM 0 HB3 LEU A 26 11.658 5.976 -0.653 1.00 1.12 H new ATOM 0 HG LEU A 26 9.308 5.755 -1.523 1.00 0.89 H new ATOM 0 HD11 LEU A 26 8.324 3.501 -1.617 1.00 1.28 H new ATOM 0 HD12 LEU A 26 9.591 3.724 -2.847 1.00 1.28 H new ATOM 0 HD13 LEU A 26 9.938 2.792 -1.371 1.00 1.28 H new ATOM 0 HD21 LEU A 26 8.446 4.697 0.532 1.00 1.60 H new ATOM 0 HD22 LEU A 26 10.067 4.043 0.868 1.00 1.60 H new ATOM 0 HD23 LEU A 26 9.798 5.803 0.874 1.00 1.60 H new ATOM 382 N SER A 27 11.808 7.773 -3.461 1.00 1.09 N ATOM 383 CA SER A 27 11.216 9.037 -3.866 1.00 1.24 C ATOM 384 C SER A 27 11.067 9.106 -5.387 1.00 1.33 C ATOM 385 O SER A 27 11.904 9.679 -6.082 1.00 1.85 O ATOM 386 CB SER A 27 12.060 10.206 -3.348 1.00 1.39 C ATOM 387 OG SER A 27 12.276 10.093 -1.949 1.00 2.08 O ATOM 0 H SER A 27 12.823 7.792 -3.361 1.00 1.09 H new ATOM 0 HA SER A 27 10.220 9.108 -3.429 1.00 1.24 H new ATOM 0 HB2 SER A 27 13.018 10.227 -3.868 1.00 1.39 H new ATOM 0 HB3 SER A 27 11.558 11.148 -3.568 1.00 1.39 H new ATOM 0 HG SER A 27 12.818 10.848 -1.640 1.00 2.08 H new ATOM 393 N GLY A 28 10.008 8.488 -5.893 1.00 1.34 N ATOM 394 CA GLY A 28 9.732 8.509 -7.317 1.00 1.58 C ATOM 395 C GLY A 28 8.384 7.896 -7.631 1.00 1.41 C ATOM 396 O GLY A 28 7.514 7.830 -6.761 1.00 1.84 O ATOM 0 H GLY A 28 9.329 7.968 -5.337 1.00 1.34 H new ATOM 0 HA2 GLY A 28 9.758 9.537 -7.678 1.00 1.58 H new ATOM 0 HA3 GLY A 28 10.513 7.964 -7.848 1.00 1.58 H new ATOM 400 N ASP A 29 8.201 7.443 -8.863 1.00 1.35 N ATOM 401 CA ASP A 29 6.955 6.799 -9.263 1.00 1.28 C ATOM 402 C ASP A 29 6.951 5.333 -8.830 1.00 1.21 C ATOM 403 O ASP A 29 7.248 4.425 -9.605 1.00 1.84 O ATOM 404 CB ASP A 29 6.720 6.945 -10.776 1.00 1.54 C ATOM 405 CG ASP A 29 7.893 6.486 -11.619 1.00 2.18 C ATOM 406 OD1 ASP A 29 8.958 7.133 -11.570 1.00 2.64 O ATOM 407 OD2 ASP A 29 7.768 5.449 -12.307 1.00 2.77 O ATOM 0 H ASP A 29 8.899 7.509 -9.604 1.00 1.35 H new ATOM 0 HA ASP A 29 6.128 7.299 -8.759 1.00 1.28 H new ATOM 0 HB2 ASP A 29 5.836 6.371 -11.055 1.00 1.54 H new ATOM 0 HB3 ASP A 29 6.507 7.990 -11.003 1.00 1.54 H new ATOM 412 N PHE A 30 6.617 5.119 -7.564 1.00 0.72 N ATOM 413 CA PHE A 30 6.666 3.795 -6.954 1.00 0.64 C ATOM 414 C PHE A 30 5.446 2.955 -7.314 1.00 0.53 C ATOM 415 O PHE A 30 5.463 1.739 -7.161 1.00 0.50 O ATOM 416 CB PHE A 30 6.787 3.926 -5.428 1.00 0.64 C ATOM 417 CG PHE A 30 5.846 4.940 -4.822 1.00 0.57 C ATOM 418 CD1 PHE A 30 4.480 4.711 -4.805 1.00 0.70 C ATOM 419 CD2 PHE A 30 6.328 6.116 -4.264 1.00 0.76 C ATOM 420 CE1 PHE A 30 3.614 5.628 -4.238 1.00 0.87 C ATOM 421 CE2 PHE A 30 5.469 7.036 -3.697 1.00 0.92 C ATOM 422 CZ PHE A 30 4.116 6.826 -3.729 1.00 0.92 C ATOM 0 H PHE A 30 6.305 5.856 -6.932 1.00 0.72 H new ATOM 0 HA PHE A 30 7.543 3.282 -7.348 1.00 0.64 H new ATOM 0 HB2 PHE A 30 6.598 2.953 -4.974 1.00 0.64 H new ATOM 0 HB3 PHE A 30 7.812 4.201 -5.177 1.00 0.64 H new ATOM 0 HD1 PHE A 30 4.086 3.804 -5.240 1.00 0.70 H new ATOM 0 HD2 PHE A 30 7.390 6.314 -4.274 1.00 0.76 H new ATOM 0 HE1 PHE A 30 2.556 5.418 -4.190 1.00 0.87 H new ATOM 0 HE2 PHE A 30 5.865 7.924 -3.227 1.00 0.92 H new ATOM 0 HZ PHE A 30 3.441 7.585 -3.362 1.00 0.92 H new ATOM 432 N LEU A 31 4.393 3.612 -7.789 1.00 0.50 N ATOM 433 CA LEU A 31 3.129 2.942 -8.080 1.00 0.45 C ATOM 434 C LEU A 31 3.300 1.751 -9.020 1.00 0.41 C ATOM 435 O LEU A 31 2.680 0.709 -8.818 1.00 0.43 O ATOM 436 CB LEU A 31 2.117 3.926 -8.661 1.00 0.52 C ATOM 437 CG LEU A 31 1.571 4.954 -7.670 1.00 0.54 C ATOM 438 CD1 LEU A 31 0.546 5.851 -8.343 1.00 0.78 C ATOM 439 CD2 LEU A 31 0.953 4.261 -6.462 1.00 0.43 C ATOM 0 H LEU A 31 4.390 4.614 -7.982 1.00 0.50 H new ATOM 0 HA LEU A 31 2.754 2.557 -7.132 1.00 0.45 H new ATOM 0 HB2 LEU A 31 2.584 4.456 -9.491 1.00 0.52 H new ATOM 0 HB3 LEU A 31 1.281 3.362 -9.074 1.00 0.52 H new ATOM 0 HG LEU A 31 2.402 5.571 -7.327 1.00 0.54 H new ATOM 0 HD11 LEU A 31 0.168 6.576 -7.622 1.00 0.78 H new ATOM 0 HD12 LEU A 31 1.013 6.376 -9.176 1.00 0.78 H new ATOM 0 HD13 LEU A 31 -0.280 5.245 -8.714 1.00 0.78 H new ATOM 0 HD21 LEU A 31 0.570 5.010 -5.769 1.00 0.43 H new ATOM 0 HD22 LEU A 31 0.135 3.619 -6.790 1.00 0.43 H new ATOM 0 HD23 LEU A 31 1.710 3.657 -5.962 1.00 0.43 H new ATOM 451 N ASP A 32 4.135 1.904 -10.040 1.00 0.41 N ATOM 452 CA ASP A 32 4.309 0.853 -11.041 1.00 0.43 C ATOM 453 C ASP A 32 5.551 0.018 -10.756 1.00 0.42 C ATOM 454 O ASP A 32 5.915 -0.865 -11.535 1.00 0.51 O ATOM 455 CB ASP A 32 4.372 1.450 -12.450 1.00 0.56 C ATOM 456 CG ASP A 32 3.028 1.982 -12.912 1.00 1.39 C ATOM 457 OD1 ASP A 32 2.699 3.150 -12.598 1.00 2.29 O ATOM 458 OD2 ASP A 32 2.293 1.235 -13.587 1.00 1.73 O ATOM 0 H ASP A 32 4.700 2.739 -10.198 1.00 0.41 H new ATOM 0 HA ASP A 32 3.443 0.194 -10.984 1.00 0.43 H new ATOM 0 HB2 ASP A 32 5.105 2.257 -12.468 1.00 0.56 H new ATOM 0 HB3 ASP A 32 4.719 0.689 -13.149 1.00 0.56 H new ATOM 463 N LEU A 33 6.202 0.311 -9.641 1.00 0.43 N ATOM 464 CA LEU A 33 7.317 -0.493 -9.173 1.00 0.48 C ATOM 465 C LEU A 33 6.804 -1.550 -8.212 1.00 0.42 C ATOM 466 O LEU A 33 5.961 -1.260 -7.365 1.00 0.46 O ATOM 467 CB LEU A 33 8.358 0.384 -8.474 1.00 0.56 C ATOM 468 CG LEU A 33 9.005 1.459 -9.351 1.00 0.68 C ATOM 469 CD1 LEU A 33 9.949 2.322 -8.530 1.00 1.23 C ATOM 470 CD2 LEU A 33 9.750 0.819 -10.512 1.00 1.01 C ATOM 0 H LEU A 33 5.975 1.104 -9.042 1.00 0.43 H new ATOM 0 HA LEU A 33 7.791 -0.973 -10.029 1.00 0.48 H new ATOM 0 HB2 LEU A 33 7.885 0.871 -7.621 1.00 0.56 H new ATOM 0 HB3 LEU A 33 9.144 -0.259 -8.078 1.00 0.56 H new ATOM 0 HG LEU A 33 8.216 2.095 -9.752 1.00 0.68 H new ATOM 0 HD11 LEU A 33 10.399 3.080 -9.171 1.00 1.23 H new ATOM 0 HD12 LEU A 33 9.393 2.808 -7.728 1.00 1.23 H new ATOM 0 HD13 LEU A 33 10.733 1.698 -8.101 1.00 1.23 H new ATOM 0 HD21 LEU A 33 10.204 1.597 -11.126 1.00 1.01 H new ATOM 0 HD22 LEU A 33 10.528 0.160 -10.126 1.00 1.01 H new ATOM 0 HD23 LEU A 33 9.052 0.240 -11.117 1.00 1.01 H new ATOM 482 N ARG A 34 7.296 -2.768 -8.340 1.00 0.40 N ATOM 483 CA ARG A 34 6.871 -3.834 -7.453 1.00 0.39 C ATOM 484 C ARG A 34 7.439 -3.631 -6.062 1.00 0.36 C ATOM 485 O ARG A 34 8.493 -3.018 -5.897 1.00 0.42 O ATOM 486 CB ARG A 34 7.293 -5.207 -7.981 1.00 0.50 C ATOM 487 CG ARG A 34 6.344 -5.780 -9.013 1.00 0.66 C ATOM 488 CD ARG A 34 6.701 -7.214 -9.352 1.00 0.80 C ATOM 489 NE ARG A 34 5.604 -7.897 -10.028 1.00 1.41 N ATOM 490 CZ ARG A 34 5.609 -9.192 -10.332 1.00 1.84 C ATOM 491 NH1 ARG A 34 6.669 -9.945 -10.046 1.00 1.72 N ATOM 492 NH2 ARG A 34 4.547 -9.736 -10.914 1.00 2.88 N ATOM 0 H ARG A 34 7.983 -3.042 -9.042 1.00 0.40 H new ATOM 0 HA ARG A 34 5.782 -3.801 -7.408 1.00 0.39 H new ATOM 0 HB2 ARG A 34 8.288 -5.128 -8.419 1.00 0.50 H new ATOM 0 HB3 ARG A 34 7.368 -5.901 -7.144 1.00 0.50 H new ATOM 0 HG2 ARG A 34 5.323 -5.737 -8.635 1.00 0.66 H new ATOM 0 HG3 ARG A 34 6.375 -5.172 -9.917 1.00 0.66 H new ATOM 0 HD2 ARG A 34 7.586 -7.228 -9.988 1.00 0.80 H new ATOM 0 HD3 ARG A 34 6.957 -7.751 -8.439 1.00 0.80 H new ATOM 0 HE ARG A 34 4.783 -7.348 -10.283 1.00 1.41 H new ATOM 0 HH11 ARG A 34 7.482 -9.529 -9.592 1.00 1.72 H new ATOM 0 HH12 ARG A 34 6.668 -10.938 -10.281 1.00 1.72 H new ATOM 0 HH21 ARG A 34 3.731 -9.161 -11.126 1.00 2.88 H new ATOM 0 HH22 ARG A 34 4.547 -10.729 -11.149 1.00 2.88 H new ATOM 506 N PHE A 35 6.732 -4.138 -5.060 1.00 0.36 N ATOM 507 CA PHE A 35 7.233 -4.139 -3.691 1.00 0.39 C ATOM 508 C PHE A 35 8.588 -4.841 -3.643 1.00 0.46 C ATOM 509 O PHE A 35 9.482 -4.457 -2.887 1.00 0.49 O ATOM 510 CB PHE A 35 6.226 -4.819 -2.760 1.00 0.45 C ATOM 511 CG PHE A 35 4.852 -4.199 -2.817 1.00 0.45 C ATOM 512 CD1 PHE A 35 4.629 -2.928 -2.308 1.00 0.49 C ATOM 513 CD2 PHE A 35 3.784 -4.892 -3.366 1.00 0.52 C ATOM 514 CE1 PHE A 35 3.372 -2.356 -2.354 1.00 0.55 C ATOM 515 CE2 PHE A 35 2.522 -4.326 -3.413 1.00 0.59 C ATOM 516 CZ PHE A 35 2.319 -3.054 -2.942 1.00 0.59 C ATOM 0 H PHE A 35 5.808 -4.555 -5.170 1.00 0.36 H new ATOM 0 HA PHE A 35 7.363 -3.112 -3.350 1.00 0.39 H new ATOM 0 HB2 PHE A 35 6.153 -5.874 -3.023 1.00 0.45 H new ATOM 0 HB3 PHE A 35 6.597 -4.771 -1.736 1.00 0.45 H new ATOM 0 HD1 PHE A 35 5.449 -2.378 -1.870 1.00 0.49 H new ATOM 0 HD2 PHE A 35 3.939 -5.885 -3.762 1.00 0.52 H new ATOM 0 HE1 PHE A 35 3.207 -1.374 -1.937 1.00 0.55 H new ATOM 0 HE2 PHE A 35 1.695 -4.887 -3.822 1.00 0.59 H new ATOM 0 HZ PHE A 35 1.345 -2.594 -3.027 1.00 0.59 H new ATOM 526 N GLU A 36 8.720 -5.863 -4.486 1.00 0.59 N ATOM 527 CA GLU A 36 9.970 -6.595 -4.658 1.00 0.76 C ATOM 528 C GLU A 36 11.110 -5.670 -5.089 1.00 0.71 C ATOM 529 O GLU A 36 12.267 -5.888 -4.725 1.00 0.80 O ATOM 530 CB GLU A 36 9.787 -7.692 -5.708 1.00 1.00 C ATOM 531 CG GLU A 36 8.693 -8.692 -5.367 1.00 1.26 C ATOM 532 CD GLU A 36 8.413 -9.652 -6.506 1.00 1.89 C ATOM 533 OE1 GLU A 36 9.307 -10.456 -6.848 1.00 2.28 O ATOM 534 OE2 GLU A 36 7.298 -9.610 -7.063 1.00 2.60 O ATOM 0 H GLU A 36 7.959 -6.207 -5.071 1.00 0.59 H new ATOM 0 HA GLU A 36 10.232 -7.035 -3.696 1.00 0.76 H new ATOM 0 HB2 GLU A 36 9.557 -7.229 -6.667 1.00 1.00 H new ATOM 0 HB3 GLU A 36 10.729 -8.226 -5.830 1.00 1.00 H new ATOM 0 HG2 GLU A 36 8.984 -9.258 -4.482 1.00 1.26 H new ATOM 0 HG3 GLU A 36 7.779 -8.155 -5.115 1.00 1.26 H new ATOM 541 N ASP A 37 10.773 -4.628 -5.846 1.00 0.65 N ATOM 542 CA ASP A 37 11.778 -3.733 -6.416 1.00 0.74 C ATOM 543 C ASP A 37 12.190 -2.675 -5.404 1.00 0.66 C ATOM 544 O ASP A 37 13.363 -2.320 -5.303 1.00 0.75 O ATOM 545 CB ASP A 37 11.249 -3.022 -7.672 1.00 0.86 C ATOM 546 CG ASP A 37 10.823 -3.961 -8.784 1.00 1.28 C ATOM 547 OD1 ASP A 37 11.592 -4.904 -9.090 1.00 1.38 O ATOM 548 OD2 ASP A 37 9.727 -3.773 -9.350 1.00 2.03 O ATOM 0 H ASP A 37 9.811 -4.382 -6.079 1.00 0.65 H new ATOM 0 HA ASP A 37 12.636 -4.349 -6.685 1.00 0.74 H new ATOM 0 HB2 ASP A 37 10.400 -2.399 -7.393 1.00 0.86 H new ATOM 0 HB3 ASP A 37 12.023 -2.355 -8.051 1.00 0.86 H new ATOM 553 N ILE A 38 11.215 -2.177 -4.653 1.00 0.54 N ATOM 554 CA ILE A 38 11.458 -1.089 -3.712 1.00 0.54 C ATOM 555 C ILE A 38 11.877 -1.601 -2.332 1.00 0.50 C ATOM 556 O ILE A 38 11.887 -0.850 -1.357 1.00 0.55 O ATOM 557 CB ILE A 38 10.225 -0.172 -3.575 1.00 0.55 C ATOM 558 CG1 ILE A 38 8.961 -1.000 -3.299 1.00 0.48 C ATOM 559 CG2 ILE A 38 10.063 0.679 -4.828 1.00 0.67 C ATOM 560 CD1 ILE A 38 7.712 -0.166 -3.120 1.00 0.57 C ATOM 0 H ILE A 38 10.250 -2.508 -4.677 1.00 0.54 H new ATOM 0 HA ILE A 38 12.284 -0.509 -4.124 1.00 0.54 H new ATOM 0 HB ILE A 38 10.376 0.495 -2.726 1.00 0.55 H new ATOM 0 HG12 ILE A 38 8.807 -1.696 -4.123 1.00 0.48 H new ATOM 0 HG13 ILE A 38 9.119 -1.598 -2.402 1.00 0.48 H new ATOM 0 HG21 ILE A 38 9.190 1.322 -4.720 1.00 0.67 H new ATOM 0 HG22 ILE A 38 10.952 1.294 -4.967 1.00 0.67 H new ATOM 0 HG23 ILE A 38 9.931 0.030 -5.694 1.00 0.67 H new ATOM 0 HD11 ILE A 38 6.862 -0.821 -2.929 1.00 0.57 H new ATOM 0 HD12 ILE A 38 7.845 0.512 -2.277 1.00 0.57 H new ATOM 0 HD13 ILE A 38 7.528 0.413 -4.025 1.00 0.57 H new ATOM 572 N GLY A 39 12.253 -2.873 -2.267 1.00 0.53 N ATOM 573 CA GLY A 39 12.788 -3.442 -1.042 1.00 0.58 C ATOM 574 C GLY A 39 11.751 -3.623 0.054 1.00 0.51 C ATOM 575 O GLY A 39 12.078 -3.541 1.237 1.00 0.62 O ATOM 0 H GLY A 39 12.196 -3.526 -3.048 1.00 0.53 H new ATOM 0 HA2 GLY A 39 13.237 -4.409 -1.268 1.00 0.58 H new ATOM 0 HA3 GLY A 39 13.586 -2.798 -0.672 1.00 0.58 H new ATOM 579 N TYR A 40 10.508 -3.877 -0.327 1.00 0.47 N ATOM 580 CA TYR A 40 9.456 -4.128 0.649 1.00 0.47 C ATOM 581 C TYR A 40 8.973 -5.562 0.549 1.00 0.55 C ATOM 582 O TYR A 40 8.292 -5.940 -0.406 1.00 0.71 O ATOM 583 CB TYR A 40 8.285 -3.160 0.467 1.00 0.47 C ATOM 584 CG TYR A 40 8.555 -1.782 1.024 1.00 0.46 C ATOM 585 CD1 TYR A 40 8.377 -1.520 2.376 1.00 0.49 C ATOM 586 CD2 TYR A 40 8.990 -0.746 0.208 1.00 0.48 C ATOM 587 CE1 TYR A 40 8.626 -0.268 2.895 1.00 0.53 C ATOM 588 CE2 TYR A 40 9.243 0.510 0.721 1.00 0.52 C ATOM 589 CZ TYR A 40 9.059 0.746 2.067 1.00 0.53 C ATOM 590 OH TYR A 40 9.313 1.995 2.585 1.00 0.61 O ATOM 0 H TYR A 40 10.203 -3.915 -1.300 1.00 0.47 H new ATOM 0 HA TYR A 40 9.876 -3.965 1.642 1.00 0.47 H new ATOM 0 HB2 TYR A 40 8.054 -3.076 -0.595 1.00 0.47 H new ATOM 0 HB3 TYR A 40 7.402 -3.574 0.953 1.00 0.47 H new ATOM 0 HD1 TYR A 40 8.038 -2.309 3.031 1.00 0.49 H new ATOM 0 HD2 TYR A 40 9.133 -0.926 -0.847 1.00 0.48 H new ATOM 0 HE1 TYR A 40 8.482 -0.081 3.949 1.00 0.53 H new ATOM 0 HE2 TYR A 40 9.583 1.303 0.072 1.00 0.52 H new ATOM 0 HH TYR A 40 10.197 2.298 2.290 1.00 0.61 H new ATOM 600 N ASP A 41 9.350 -6.362 1.534 1.00 0.58 N ATOM 601 CA ASP A 41 9.007 -7.776 1.546 1.00 0.71 C ATOM 602 C ASP A 41 7.643 -8.016 2.176 1.00 0.66 C ATOM 603 O ASP A 41 6.975 -7.085 2.625 1.00 0.93 O ATOM 604 CB ASP A 41 10.068 -8.589 2.290 1.00 0.89 C ATOM 605 CG ASP A 41 11.385 -8.653 1.544 1.00 1.40 C ATOM 606 OD1 ASP A 41 11.504 -9.470 0.605 1.00 1.82 O ATOM 607 OD2 ASP A 41 12.301 -7.874 1.886 1.00 1.93 O ATOM 0 H ASP A 41 9.896 -6.055 2.339 1.00 0.58 H new ATOM 0 HA ASP A 41 8.969 -8.105 0.508 1.00 0.71 H new ATOM 0 HB2 ASP A 41 10.233 -8.149 3.274 1.00 0.89 H new ATOM 0 HB3 ASP A 41 9.697 -9.601 2.452 1.00 0.89 H new ATOM 612 N SER A 42 7.261 -9.284 2.214 1.00 0.63 N ATOM 613 CA SER A 42 5.962 -9.720 2.719 1.00 0.63 C ATOM 614 C SER A 42 5.637 -9.136 4.095 1.00 0.54 C ATOM 615 O SER A 42 4.618 -8.461 4.265 1.00 0.50 O ATOM 616 CB SER A 42 5.957 -11.242 2.785 1.00 0.77 C ATOM 617 OG SER A 42 7.165 -11.694 3.471 1.00 0.91 O ATOM 0 H SER A 42 7.850 -10.051 1.891 1.00 0.63 H new ATOM 0 HA SER A 42 5.193 -9.356 2.038 1.00 0.63 H new ATOM 0 HB2 SER A 42 5.071 -11.593 3.314 1.00 0.77 H new ATOM 0 HB3 SER A 42 5.916 -11.662 1.780 1.00 0.77 H new ATOM 622 N LEU A 43 6.507 -9.399 5.072 1.00 0.57 N ATOM 623 CA LEU A 43 6.278 -8.958 6.445 1.00 0.57 C ATOM 624 C LEU A 43 6.134 -7.440 6.521 1.00 0.48 C ATOM 625 O LEU A 43 5.194 -6.930 7.128 1.00 0.49 O ATOM 626 CB LEU A 43 7.418 -9.422 7.357 1.00 0.68 C ATOM 627 CG LEU A 43 7.246 -9.071 8.837 1.00 0.78 C ATOM 628 CD1 LEU A 43 6.013 -9.754 9.409 1.00 0.90 C ATOM 629 CD2 LEU A 43 8.490 -9.457 9.627 1.00 1.32 C ATOM 0 H LEU A 43 7.376 -9.915 4.936 1.00 0.57 H new ATOM 0 HA LEU A 43 5.346 -9.408 6.786 1.00 0.57 H new ATOM 0 HB2 LEU A 43 7.520 -10.503 7.265 1.00 0.68 H new ATOM 0 HB3 LEU A 43 8.350 -8.983 7.001 1.00 0.68 H new ATOM 0 HG LEU A 43 7.109 -7.993 8.921 1.00 0.78 H new ATOM 0 HD11 LEU A 43 5.908 -9.492 10.462 1.00 0.90 H new ATOM 0 HD12 LEU A 43 5.129 -9.425 8.863 1.00 0.90 H new ATOM 0 HD13 LEU A 43 6.118 -10.835 9.312 1.00 0.90 H new ATOM 0 HD21 LEU A 43 8.349 -9.200 10.677 1.00 1.32 H new ATOM 0 HD22 LEU A 43 8.660 -10.530 9.536 1.00 1.32 H new ATOM 0 HD23 LEU A 43 9.352 -8.918 9.234 1.00 1.32 H new ATOM 641 N ALA A 44 7.050 -6.724 5.883 1.00 0.44 N ATOM 642 CA ALA A 44 7.018 -5.268 5.904 1.00 0.41 C ATOM 643 C ALA A 44 5.742 -4.745 5.250 1.00 0.34 C ATOM 644 O ALA A 44 5.123 -3.798 5.734 1.00 0.36 O ATOM 645 CB ALA A 44 8.246 -4.700 5.212 1.00 0.47 C ATOM 0 H ALA A 44 7.820 -7.125 5.347 1.00 0.44 H new ATOM 0 HA ALA A 44 7.025 -4.940 6.944 1.00 0.41 H new ATOM 0 HB1 ALA A 44 8.206 -3.611 5.237 1.00 0.47 H new ATOM 0 HB2 ALA A 44 9.144 -5.042 5.726 1.00 0.47 H new ATOM 0 HB3 ALA A 44 8.269 -5.039 4.176 1.00 0.47 H new ATOM 651 N LEU A 45 5.341 -5.394 4.166 1.00 0.35 N ATOM 652 CA LEU A 45 4.157 -4.990 3.424 1.00 0.35 C ATOM 653 C LEU A 45 2.892 -5.158 4.260 1.00 0.34 C ATOM 654 O LEU A 45 2.020 -4.290 4.245 1.00 0.36 O ATOM 655 CB LEU A 45 4.042 -5.797 2.130 1.00 0.43 C ATOM 656 CG LEU A 45 2.866 -5.422 1.230 1.00 0.48 C ATOM 657 CD1 LEU A 45 2.968 -3.969 0.782 1.00 0.75 C ATOM 658 CD2 LEU A 45 2.814 -6.348 0.025 1.00 0.74 C ATOM 0 H LEU A 45 5.822 -6.207 3.780 1.00 0.35 H new ATOM 0 HA LEU A 45 4.261 -3.933 3.179 1.00 0.35 H new ATOM 0 HB2 LEU A 45 4.965 -5.677 1.563 1.00 0.43 H new ATOM 0 HB3 LEU A 45 3.960 -6.853 2.386 1.00 0.43 H new ATOM 0 HG LEU A 45 1.944 -5.536 1.801 1.00 0.48 H new ATOM 0 HD11 LEU A 45 2.120 -3.725 0.142 1.00 0.75 H new ATOM 0 HD12 LEU A 45 2.963 -3.318 1.656 1.00 0.75 H new ATOM 0 HD13 LEU A 45 3.895 -3.824 0.227 1.00 0.75 H new ATOM 0 HD21 LEU A 45 1.972 -6.072 -0.610 1.00 0.74 H new ATOM 0 HD22 LEU A 45 3.741 -6.259 -0.542 1.00 0.74 H new ATOM 0 HD23 LEU A 45 2.692 -7.377 0.362 1.00 0.74 H new ATOM 670 N MET A 46 2.783 -6.266 4.989 1.00 0.36 N ATOM 671 CA MET A 46 1.592 -6.498 5.801 1.00 0.40 C ATOM 672 C MET A 46 1.540 -5.525 6.978 1.00 0.37 C ATOM 673 O MET A 46 0.460 -5.152 7.436 1.00 0.41 O ATOM 674 CB MET A 46 1.503 -7.955 6.291 1.00 0.49 C ATOM 675 CG MET A 46 2.606 -8.378 7.252 1.00 0.52 C ATOM 676 SD MET A 46 2.322 -10.008 7.978 1.00 1.21 S ATOM 677 CE MET A 46 0.757 -9.740 8.807 1.00 1.26 C ATOM 0 H MET A 46 3.488 -7.002 5.035 1.00 0.36 H new ATOM 0 HA MET A 46 0.726 -6.318 5.164 1.00 0.40 H new ATOM 0 HB2 MET A 46 0.540 -8.100 6.780 1.00 0.49 H new ATOM 0 HB3 MET A 46 1.523 -8.616 5.425 1.00 0.49 H new ATOM 0 HG2 MET A 46 3.559 -8.383 6.723 1.00 0.52 H new ATOM 0 HG3 MET A 46 2.688 -7.640 8.050 1.00 0.52 H new ATOM 0 HE1 MET A 46 0.665 -10.433 9.644 1.00 1.26 H new ATOM 0 HE2 MET A 46 0.712 -8.716 9.177 1.00 1.26 H new ATOM 0 HE3 MET A 46 -0.060 -9.908 8.105 1.00 1.26 H new ATOM 687 N GLU A 47 2.707 -5.110 7.464 1.00 0.37 N ATOM 688 CA GLU A 47 2.776 -4.093 8.502 1.00 0.42 C ATOM 689 C GLU A 47 2.290 -2.753 7.956 1.00 0.41 C ATOM 690 O GLU A 47 1.529 -2.042 8.613 1.00 0.47 O ATOM 691 CB GLU A 47 4.203 -3.974 9.049 1.00 0.48 C ATOM 692 CG GLU A 47 4.671 -5.222 9.784 1.00 0.62 C ATOM 693 CD GLU A 47 6.019 -5.047 10.453 1.00 1.21 C ATOM 694 OE1 GLU A 47 6.053 -4.586 11.614 1.00 1.18 O ATOM 695 OE2 GLU A 47 7.052 -5.373 9.829 1.00 2.20 O ATOM 0 H GLU A 47 3.613 -5.463 7.155 1.00 0.37 H new ATOM 0 HA GLU A 47 2.125 -4.388 9.325 1.00 0.42 H new ATOM 0 HB2 GLU A 47 4.885 -3.769 8.224 1.00 0.48 H new ATOM 0 HB3 GLU A 47 4.256 -3.121 9.725 1.00 0.48 H new ATOM 0 HG2 GLU A 47 3.931 -5.492 10.537 1.00 0.62 H new ATOM 0 HG3 GLU A 47 4.727 -6.052 9.080 1.00 0.62 H new ATOM 702 N THR A 48 2.727 -2.418 6.745 1.00 0.37 N ATOM 703 CA THR A 48 2.266 -1.214 6.063 1.00 0.42 C ATOM 704 C THR A 48 0.759 -1.290 5.781 1.00 0.40 C ATOM 705 O THR A 48 0.047 -0.290 5.880 1.00 0.43 O ATOM 706 CB THR A 48 3.034 -0.998 4.742 1.00 0.45 C ATOM 707 OG1 THR A 48 4.446 -0.968 4.997 1.00 0.47 O ATOM 708 CG2 THR A 48 2.613 0.298 4.070 1.00 0.54 C ATOM 0 H THR A 48 3.403 -2.967 6.214 1.00 0.37 H new ATOM 0 HA THR A 48 2.459 -0.367 6.722 1.00 0.42 H new ATOM 0 HB THR A 48 2.798 -1.827 4.074 1.00 0.45 H new ATOM 0 HG1 THR A 48 4.752 -1.864 5.249 1.00 0.47 H new ATOM 0 HG21 THR A 48 3.170 0.424 3.142 1.00 0.54 H new ATOM 0 HG22 THR A 48 1.546 0.264 3.851 1.00 0.54 H new ATOM 0 HG23 THR A 48 2.821 1.137 4.735 1.00 0.54 H new ATOM 716 N ALA A 49 0.286 -2.483 5.432 1.00 0.40 N ATOM 717 CA ALA A 49 -1.132 -2.713 5.159 1.00 0.39 C ATOM 718 C ALA A 49 -2.008 -2.293 6.339 1.00 0.34 C ATOM 719 O ALA A 49 -3.072 -1.697 6.153 1.00 0.33 O ATOM 720 CB ALA A 49 -1.368 -4.178 4.825 1.00 0.46 C ATOM 0 H ALA A 49 0.869 -3.314 5.331 1.00 0.40 H new ATOM 0 HA ALA A 49 -1.412 -2.098 4.303 1.00 0.39 H new ATOM 0 HB1 ALA A 49 -2.427 -4.339 4.623 1.00 0.46 H new ATOM 0 HB2 ALA A 49 -0.786 -4.449 3.944 1.00 0.46 H new ATOM 0 HB3 ALA A 49 -1.061 -4.797 5.668 1.00 0.46 H new ATOM 726 N ALA A 50 -1.538 -2.583 7.549 1.00 0.37 N ATOM 727 CA ALA A 50 -2.285 -2.277 8.762 1.00 0.40 C ATOM 728 C ALA A 50 -2.514 -0.779 8.883 1.00 0.39 C ATOM 729 O ALA A 50 -3.537 -0.329 9.398 1.00 0.44 O ATOM 730 CB ALA A 50 -1.538 -2.806 9.977 1.00 0.49 C ATOM 0 H ALA A 50 -0.637 -3.032 7.714 1.00 0.37 H new ATOM 0 HA ALA A 50 -3.258 -2.765 8.710 1.00 0.40 H new ATOM 0 HB1 ALA A 50 -2.102 -2.574 10.880 1.00 0.49 H new ATOM 0 HB2 ALA A 50 -1.421 -3.886 9.890 1.00 0.49 H new ATOM 0 HB3 ALA A 50 -0.555 -2.338 10.032 1.00 0.49 H new ATOM 736 N ARG A 51 -1.556 -0.020 8.369 1.00 0.37 N ATOM 737 CA ARG A 51 -1.622 1.430 8.397 1.00 0.44 C ATOM 738 C ARG A 51 -2.790 1.921 7.559 1.00 0.40 C ATOM 739 O ARG A 51 -3.554 2.783 7.988 1.00 0.52 O ATOM 740 CB ARG A 51 -0.312 2.034 7.881 1.00 0.52 C ATOM 741 CG ARG A 51 0.920 1.601 8.661 1.00 0.68 C ATOM 742 CD ARG A 51 0.788 1.927 10.138 1.00 0.95 C ATOM 743 NE ARG A 51 0.627 3.364 10.383 1.00 1.47 N ATOM 744 CZ ARG A 51 0.362 3.884 11.582 1.00 1.90 C ATOM 745 NH1 ARG A 51 0.176 3.093 12.633 1.00 1.94 N ATOM 746 NH2 ARG A 51 0.264 5.197 11.727 1.00 2.86 N ATOM 0 H ARG A 51 -0.717 -0.392 7.924 1.00 0.37 H new ATOM 0 HA ARG A 51 -1.772 1.750 9.428 1.00 0.44 H new ATOM 0 HB2 ARG A 51 -0.183 1.756 6.835 1.00 0.52 H new ATOM 0 HB3 ARG A 51 -0.387 3.121 7.915 1.00 0.52 H new ATOM 0 HG2 ARG A 51 1.072 0.529 8.536 1.00 0.68 H new ATOM 0 HG3 ARG A 51 1.802 2.097 8.255 1.00 0.68 H new ATOM 0 HD2 ARG A 51 -0.069 1.393 10.550 1.00 0.95 H new ATOM 0 HD3 ARG A 51 1.671 1.568 10.666 1.00 0.95 H new ATOM 0 HE ARG A 51 0.723 4.001 9.592 1.00 1.47 H new ATOM 0 HH11 ARG A 51 0.236 2.080 12.526 1.00 1.94 H new ATOM 0 HH12 ARG A 51 -0.026 3.498 13.547 1.00 1.94 H new ATOM 0 HH21 ARG A 51 0.391 5.810 10.922 1.00 2.86 H new ATOM 0 HH22 ARG A 51 0.061 5.595 12.644 1.00 2.86 H new ATOM 760 N LEU A 52 -2.942 1.341 6.374 1.00 0.32 N ATOM 761 CA LEU A 52 -3.992 1.752 5.452 1.00 0.31 C ATOM 762 C LEU A 52 -5.362 1.408 6.015 1.00 0.27 C ATOM 763 O LEU A 52 -6.273 2.239 6.005 1.00 0.30 O ATOM 764 CB LEU A 52 -3.806 1.078 4.093 1.00 0.35 C ATOM 765 CG LEU A 52 -2.447 1.318 3.437 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.338 0.539 2.136 1.00 0.56 C ATOM 767 CD2 LEU A 52 -2.228 2.803 3.191 1.00 0.56 C ATOM 0 H LEU A 52 -2.351 0.584 6.030 1.00 0.32 H new ATOM 0 HA LEU A 52 -3.926 2.832 5.322 1.00 0.31 H new ATOM 0 HB2 LEU A 52 -3.951 0.004 4.213 1.00 0.35 H new ATOM 0 HB3 LEU A 52 -4.586 1.431 3.419 1.00 0.35 H new ATOM 0 HG LEU A 52 -1.670 0.964 4.115 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -1.364 0.722 1.683 1.00 0.56 H new ATOM 0 HD12 LEU A 52 -2.449 -0.526 2.339 1.00 0.56 H new ATOM 0 HD13 LEU A 52 -3.123 0.862 1.452 1.00 0.56 H new ATOM 0 HD21 LEU A 52 -1.255 2.955 2.723 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -3.010 3.182 2.533 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -2.262 3.338 4.140 1.00 0.56 H new ATOM 779 N GLU A 53 -5.499 0.184 6.514 1.00 0.25 N ATOM 780 CA GLU A 53 -6.760 -0.259 7.094 1.00 0.26 C ATOM 781 C GLU A 53 -7.151 0.627 8.270 1.00 0.30 C ATOM 782 O GLU A 53 -8.249 1.176 8.303 1.00 0.36 O ATOM 783 CB GLU A 53 -6.681 -1.713 7.569 1.00 0.27 C ATOM 784 CG GLU A 53 -6.560 -2.742 6.459 1.00 0.32 C ATOM 785 CD GLU A 53 -6.614 -4.164 6.991 1.00 0.41 C ATOM 786 OE1 GLU A 53 -5.887 -4.474 7.961 1.00 0.51 O ATOM 787 OE2 GLU A 53 -7.401 -4.974 6.456 1.00 0.48 O ATOM 0 H GLU A 53 -4.756 -0.515 6.528 1.00 0.25 H new ATOM 0 HA GLU A 53 -7.515 -0.186 6.312 1.00 0.26 H new ATOM 0 HB2 GLU A 53 -5.825 -1.816 8.235 1.00 0.27 H new ATOM 0 HB3 GLU A 53 -7.571 -1.937 8.157 1.00 0.27 H new ATOM 0 HG2 GLU A 53 -7.364 -2.594 5.739 1.00 0.32 H new ATOM 0 HG3 GLU A 53 -5.622 -2.590 5.925 1.00 0.32 H new ATOM 794 N SER A 54 -6.233 0.775 9.217 1.00 0.36 N ATOM 795 CA SER A 54 -6.492 1.514 10.444 1.00 0.46 C ATOM 796 C SER A 54 -6.782 2.992 10.165 1.00 0.43 C ATOM 797 O SER A 54 -7.663 3.583 10.787 1.00 0.53 O ATOM 798 CB SER A 54 -5.294 1.375 11.395 1.00 0.59 C ATOM 799 OG SER A 54 -5.552 1.976 12.651 1.00 1.42 O ATOM 0 H SER A 54 -5.292 0.387 9.156 1.00 0.36 H new ATOM 0 HA SER A 54 -7.380 1.090 10.913 1.00 0.46 H new ATOM 0 HB2 SER A 54 -5.062 0.319 11.537 1.00 0.59 H new ATOM 0 HB3 SER A 54 -4.415 1.836 10.944 1.00 0.59 H new ATOM 0 HG SER A 54 -4.770 1.868 13.232 1.00 1.42 H new ATOM 805 N ARG A 55 -6.055 3.580 9.219 1.00 0.37 N ATOM 806 CA ARG A 55 -6.181 5.007 8.940 1.00 0.40 C ATOM 807 C ARG A 55 -7.542 5.347 8.339 1.00 0.40 C ATOM 808 O ARG A 55 -8.179 6.323 8.742 1.00 0.47 O ATOM 809 CB ARG A 55 -5.073 5.475 7.993 1.00 0.47 C ATOM 810 CG ARG A 55 -4.992 6.988 7.862 1.00 0.66 C ATOM 811 CD ARG A 55 -3.949 7.420 6.845 1.00 0.87 C ATOM 812 NE ARG A 55 -3.769 8.868 6.842 1.00 1.14 N ATOM 813 CZ ARG A 55 -3.632 9.604 5.743 1.00 1.64 C ATOM 814 NH1 ARG A 55 -3.717 9.042 4.546 1.00 1.89 N ATOM 815 NH2 ARG A 55 -3.414 10.910 5.845 1.00 2.42 N ATOM 0 H ARG A 55 -5.375 3.093 8.635 1.00 0.37 H new ATOM 0 HA ARG A 55 -6.086 5.528 9.893 1.00 0.40 H new ATOM 0 HB2 ARG A 55 -4.115 5.097 8.351 1.00 0.47 H new ATOM 0 HB3 ARG A 55 -5.240 5.040 7.007 1.00 0.47 H new ATOM 0 HG2 ARG A 55 -5.967 7.378 7.569 1.00 0.66 H new ATOM 0 HG3 ARG A 55 -4.753 7.423 8.832 1.00 0.66 H new ATOM 0 HD2 ARG A 55 -2.999 6.935 7.069 1.00 0.87 H new ATOM 0 HD3 ARG A 55 -4.250 7.088 5.851 1.00 0.87 H new ATOM 0 HE ARG A 55 -3.747 9.347 7.742 1.00 1.14 H new ATOM 0 HH11 ARG A 55 -3.888 8.040 4.464 1.00 1.89 H new ATOM 0 HH12 ARG A 55 -3.611 9.612 3.706 1.00 1.89 H new ATOM 0 HH21 ARG A 55 -3.352 11.346 6.765 1.00 2.42 H new ATOM 0 HH22 ARG A 55 -3.309 11.477 5.003 1.00 2.42 H new ATOM 829 N TYR A 56 -7.982 4.546 7.382 1.00 0.38 N ATOM 830 CA TYR A 56 -9.208 4.846 6.646 1.00 0.46 C ATOM 831 C TYR A 56 -10.416 4.127 7.234 1.00 0.51 C ATOM 832 O TYR A 56 -11.556 4.523 6.997 1.00 0.71 O ATOM 833 CB TYR A 56 -9.051 4.460 5.175 1.00 0.52 C ATOM 834 CG TYR A 56 -8.061 5.318 4.415 1.00 0.59 C ATOM 835 CD1 TYR A 56 -6.701 5.030 4.434 1.00 0.66 C ATOM 836 CD2 TYR A 56 -8.491 6.413 3.674 1.00 0.70 C ATOM 837 CE1 TYR A 56 -5.798 5.809 3.739 1.00 0.81 C ATOM 838 CE2 TYR A 56 -7.592 7.198 2.977 1.00 0.85 C ATOM 839 CZ TYR A 56 -6.248 6.891 3.012 1.00 0.91 C ATOM 840 OH TYR A 56 -5.351 7.660 2.312 1.00 1.08 O ATOM 0 H TYR A 56 -7.514 3.686 7.095 1.00 0.38 H new ATOM 0 HA TYR A 56 -9.380 5.919 6.730 1.00 0.46 H new ATOM 0 HB2 TYR A 56 -8.735 3.419 5.115 1.00 0.52 H new ATOM 0 HB3 TYR A 56 -10.023 4.526 4.687 1.00 0.52 H new ATOM 0 HD1 TYR A 56 -6.345 4.183 5.002 1.00 0.66 H new ATOM 0 HD2 TYR A 56 -9.543 6.654 3.643 1.00 0.70 H new ATOM 0 HE1 TYR A 56 -4.745 5.572 3.764 1.00 0.81 H new ATOM 0 HE2 TYR A 56 -7.940 8.047 2.408 1.00 0.85 H new ATOM 0 HH TYR A 56 -5.776 8.504 2.053 1.00 1.08 H new ATOM 850 N GLY A 57 -10.169 3.071 7.992 1.00 0.41 N ATOM 851 CA GLY A 57 -11.260 2.291 8.541 1.00 0.46 C ATOM 852 C GLY A 57 -11.750 1.245 7.563 1.00 0.43 C ATOM 853 O GLY A 57 -12.947 0.968 7.476 1.00 0.58 O ATOM 0 H GLY A 57 -9.236 2.740 8.237 1.00 0.41 H new ATOM 0 HA2 GLY A 57 -10.933 1.805 9.460 1.00 0.46 H new ATOM 0 HA3 GLY A 57 -12.083 2.954 8.807 1.00 0.46 H new ATOM 857 N VAL A 58 -10.816 0.669 6.814 1.00 0.32 N ATOM 858 CA VAL A 58 -11.148 -0.332 5.809 1.00 0.33 C ATOM 859 C VAL A 58 -10.709 -1.726 6.255 1.00 0.33 C ATOM 860 O VAL A 58 -10.309 -1.920 7.401 1.00 0.34 O ATOM 861 CB VAL A 58 -10.503 -0.004 4.438 1.00 0.35 C ATOM 862 CG1 VAL A 58 -10.996 1.335 3.917 1.00 0.45 C ATOM 863 CG2 VAL A 58 -8.979 -0.004 4.528 1.00 0.30 C ATOM 0 H VAL A 58 -9.820 0.880 6.885 1.00 0.32 H new ATOM 0 HA VAL A 58 -12.232 -0.316 5.696 1.00 0.33 H new ATOM 0 HB VAL A 58 -10.803 -0.784 3.739 1.00 0.35 H new ATOM 0 HG11 VAL A 58 -10.530 1.545 2.954 1.00 0.45 H new ATOM 0 HG12 VAL A 58 -12.079 1.302 3.797 1.00 0.45 H new ATOM 0 HG13 VAL A 58 -10.733 2.120 4.626 1.00 0.45 H new ATOM 0 HG21 VAL A 58 -8.557 0.229 3.551 1.00 0.30 H new ATOM 0 HG22 VAL A 58 -8.657 0.746 5.251 1.00 0.30 H new ATOM 0 HG23 VAL A 58 -8.633 -0.987 4.847 1.00 0.30 H new ATOM 873 N SER A 59 -10.781 -2.678 5.338 1.00 0.39 N ATOM 874 CA SER A 59 -10.347 -4.037 5.599 1.00 0.49 C ATOM 875 C SER A 59 -9.997 -4.711 4.279 1.00 0.48 C ATOM 876 O SER A 59 -10.786 -4.687 3.333 1.00 0.51 O ATOM 877 CB SER A 59 -11.444 -4.816 6.336 1.00 0.65 C ATOM 878 OG SER A 59 -10.975 -6.084 6.765 1.00 1.62 O ATOM 0 H SER A 59 -11.141 -2.529 4.395 1.00 0.39 H new ATOM 0 HA SER A 59 -9.463 -4.022 6.237 1.00 0.49 H new ATOM 0 HB2 SER A 59 -11.785 -4.241 7.197 1.00 0.65 H new ATOM 0 HB3 SER A 59 -12.304 -4.947 5.679 1.00 0.65 H new ATOM 0 HG SER A 59 -11.694 -6.558 7.233 1.00 1.62 H new ATOM 884 N ILE A 60 -8.803 -5.276 4.211 1.00 0.46 N ATOM 885 CA ILE A 60 -8.327 -5.931 3.004 1.00 0.46 C ATOM 886 C ILE A 60 -8.563 -7.439 3.081 1.00 0.54 C ATOM 887 O ILE A 60 -8.103 -8.099 4.014 1.00 0.60 O ATOM 888 CB ILE A 60 -6.824 -5.654 2.772 1.00 0.44 C ATOM 889 CG1 ILE A 60 -6.558 -4.143 2.738 1.00 0.40 C ATOM 890 CG2 ILE A 60 -6.356 -6.308 1.479 1.00 0.46 C ATOM 891 CD1 ILE A 60 -5.094 -3.789 2.589 1.00 0.45 C ATOM 0 H ILE A 60 -8.140 -5.294 4.986 1.00 0.46 H new ATOM 0 HA ILE A 60 -8.890 -5.521 2.165 1.00 0.46 H new ATOM 0 HB ILE A 60 -6.260 -6.085 3.599 1.00 0.44 H new ATOM 0 HG12 ILE A 60 -7.116 -3.703 1.911 1.00 0.40 H new ATOM 0 HG13 ILE A 60 -6.940 -3.694 3.655 1.00 0.40 H new ATOM 0 HG21 ILE A 60 -5.296 -6.103 1.331 1.00 0.46 H new ATOM 0 HG22 ILE A 60 -6.513 -7.385 1.539 1.00 0.46 H new ATOM 0 HG23 ILE A 60 -6.924 -5.905 0.641 1.00 0.46 H new ATOM 0 HD11 ILE A 60 -4.982 -2.705 2.572 1.00 0.45 H new ATOM 0 HD12 ILE A 60 -4.533 -4.199 3.429 1.00 0.45 H new ATOM 0 HD13 ILE A 60 -4.711 -4.208 1.658 1.00 0.45 H new ATOM 903 N PRO A 61 -9.307 -7.993 2.107 1.00 0.59 N ATOM 904 CA PRO A 61 -9.566 -9.435 2.027 1.00 0.69 C ATOM 905 C PRO A 61 -8.270 -10.235 1.943 1.00 0.62 C ATOM 906 O PRO A 61 -7.415 -9.962 1.097 1.00 0.57 O ATOM 907 CB PRO A 61 -10.374 -9.589 0.736 1.00 0.81 C ATOM 908 CG PRO A 61 -10.961 -8.245 0.486 1.00 0.79 C ATOM 909 CD PRO A 61 -9.957 -7.256 1.009 1.00 0.62 C ATOM 0 HA PRO A 61 -10.087 -9.809 2.909 1.00 0.69 H new ATOM 0 HB2 PRO A 61 -9.738 -9.902 -0.092 1.00 0.81 H new ATOM 0 HB3 PRO A 61 -11.151 -10.345 0.845 1.00 0.81 H new ATOM 0 HG2 PRO A 61 -11.145 -8.090 -0.577 1.00 0.79 H new ATOM 0 HG3 PRO A 61 -11.919 -8.136 0.995 1.00 0.79 H new ATOM 0 HD2 PRO A 61 -9.242 -6.963 0.241 1.00 0.62 H new ATOM 0 HD3 PRO A 61 -10.436 -6.343 1.364 1.00 0.62 H new ATOM 917 N ASP A 62 -8.134 -11.224 2.820 1.00 0.76 N ATOM 918 CA ASP A 62 -6.905 -12.014 2.928 1.00 0.82 C ATOM 919 C ASP A 62 -6.627 -12.832 1.667 1.00 0.67 C ATOM 920 O ASP A 62 -5.536 -13.381 1.508 1.00 0.77 O ATOM 921 CB ASP A 62 -6.954 -12.928 4.156 1.00 1.11 C ATOM 922 CG ASP A 62 -8.169 -13.832 4.177 1.00 1.39 C ATOM 923 OD1 ASP A 62 -9.277 -13.332 4.462 1.00 1.96 O ATOM 924 OD2 ASP A 62 -8.019 -15.045 3.924 1.00 1.99 O ATOM 0 H ASP A 62 -8.866 -11.502 3.474 1.00 0.76 H new ATOM 0 HA ASP A 62 -6.083 -11.307 3.044 1.00 0.82 H new ATOM 0 HB2 ASP A 62 -6.053 -13.540 4.182 1.00 1.11 H new ATOM 0 HB3 ASP A 62 -6.949 -12.315 5.058 1.00 1.11 H new ATOM 929 N ASP A 63 -7.607 -12.912 0.774 1.00 0.66 N ATOM 930 CA ASP A 63 -7.402 -13.555 -0.523 1.00 0.71 C ATOM 931 C ASP A 63 -6.664 -12.614 -1.464 1.00 0.58 C ATOM 932 O ASP A 63 -5.713 -13.003 -2.139 1.00 0.62 O ATOM 933 CB ASP A 63 -8.735 -13.950 -1.171 1.00 0.96 C ATOM 934 CG ASP A 63 -9.404 -15.131 -0.503 1.00 1.67 C ATOM 935 OD1 ASP A 63 -8.973 -16.277 -0.740 1.00 2.03 O ATOM 936 OD2 ASP A 63 -10.340 -14.915 0.292 1.00 2.44 O ATOM 0 H ASP A 63 -8.546 -12.543 0.921 1.00 0.66 H new ATOM 0 HA ASP A 63 -6.812 -14.455 -0.350 1.00 0.71 H new ATOM 0 HB2 ASP A 63 -9.411 -13.096 -1.142 1.00 0.96 H new ATOM 0 HB3 ASP A 63 -8.564 -14.186 -2.221 1.00 0.96 H new ATOM 941 N VAL A 64 -7.097 -11.360 -1.483 1.00 0.57 N ATOM 942 CA VAL A 64 -6.551 -10.367 -2.401 1.00 0.58 C ATOM 943 C VAL A 64 -5.164 -9.907 -1.955 1.00 0.53 C ATOM 944 O VAL A 64 -4.378 -9.396 -2.753 1.00 0.59 O ATOM 945 CB VAL A 64 -7.487 -9.142 -2.523 1.00 0.73 C ATOM 946 CG1 VAL A 64 -7.021 -8.203 -3.623 1.00 1.10 C ATOM 947 CG2 VAL A 64 -8.920 -9.580 -2.774 1.00 1.14 C ATOM 0 H VAL A 64 -7.830 -11.004 -0.869 1.00 0.57 H new ATOM 0 HA VAL A 64 -6.468 -10.845 -3.377 1.00 0.58 H new ATOM 0 HB VAL A 64 -7.450 -8.602 -1.577 1.00 0.73 H new ATOM 0 HG11 VAL A 64 -7.698 -7.351 -3.685 1.00 1.10 H new ATOM 0 HG12 VAL A 64 -6.014 -7.851 -3.398 1.00 1.10 H new ATOM 0 HG13 VAL A 64 -7.016 -8.733 -4.576 1.00 1.10 H new ATOM 0 HG21 VAL A 64 -9.560 -8.701 -2.856 1.00 1.14 H new ATOM 0 HG22 VAL A 64 -8.969 -10.152 -3.700 1.00 1.14 H new ATOM 0 HG23 VAL A 64 -9.261 -10.201 -1.946 1.00 1.14 H new ATOM 957 N ALA A 65 -4.855 -10.133 -0.683 1.00 0.52 N ATOM 958 CA ALA A 65 -3.572 -9.726 -0.119 1.00 0.58 C ATOM 959 C ALA A 65 -2.409 -10.369 -0.866 1.00 0.56 C ATOM 960 O ALA A 65 -1.330 -9.790 -0.977 1.00 0.68 O ATOM 961 CB ALA A 65 -3.510 -10.077 1.360 1.00 0.67 C ATOM 0 H ALA A 65 -5.477 -10.597 -0.021 1.00 0.52 H new ATOM 0 HA ALA A 65 -3.484 -8.645 -0.230 1.00 0.58 H new ATOM 0 HB1 ALA A 65 -2.547 -9.768 1.767 1.00 0.67 H new ATOM 0 HB2 ALA A 65 -4.311 -9.562 1.890 1.00 0.67 H new ATOM 0 HB3 ALA A 65 -3.627 -11.154 1.484 1.00 0.67 H new ATOM 967 N GLY A 66 -2.644 -11.554 -1.401 1.00 0.50 N ATOM 968 CA GLY A 66 -1.601 -12.256 -2.117 1.00 0.56 C ATOM 969 C GLY A 66 -1.823 -12.242 -3.617 1.00 0.58 C ATOM 970 O GLY A 66 -1.274 -13.075 -4.339 1.00 0.77 O ATOM 0 H GLY A 66 -3.538 -12.043 -1.353 1.00 0.50 H new ATOM 0 HA2 GLY A 66 -0.637 -11.800 -1.890 1.00 0.56 H new ATOM 0 HA3 GLY A 66 -1.555 -13.288 -1.768 1.00 0.56 H new ATOM 974 N ARG A 67 -2.640 -11.306 -4.088 1.00 0.55 N ATOM 975 CA ARG A 67 -2.951 -11.213 -5.513 1.00 0.63 C ATOM 976 C ARG A 67 -2.232 -10.046 -6.177 1.00 0.58 C ATOM 977 O ARG A 67 -2.075 -10.024 -7.398 1.00 0.78 O ATOM 978 CB ARG A 67 -4.460 -11.065 -5.735 1.00 0.77 C ATOM 979 CG ARG A 67 -5.271 -12.279 -5.309 1.00 0.93 C ATOM 980 CD ARG A 67 -4.742 -13.561 -5.933 1.00 1.10 C ATOM 981 NE ARG A 67 -4.599 -13.457 -7.387 1.00 1.82 N ATOM 982 CZ ARG A 67 -4.816 -14.469 -8.231 1.00 2.63 C ATOM 983 NH1 ARG A 67 -5.263 -15.636 -7.780 1.00 2.86 N ATOM 984 NH2 ARG A 67 -4.595 -14.310 -9.535 1.00 3.63 N ATOM 0 H ARG A 67 -3.098 -10.603 -3.508 1.00 0.55 H new ATOM 0 HA ARG A 67 -2.603 -12.139 -5.970 1.00 0.63 H new ATOM 0 HB2 ARG A 67 -4.814 -10.193 -5.184 1.00 0.77 H new ATOM 0 HB3 ARG A 67 -4.644 -10.871 -6.792 1.00 0.77 H new ATOM 0 HG2 ARG A 67 -5.249 -12.368 -4.223 1.00 0.93 H new ATOM 0 HG3 ARG A 67 -6.313 -12.139 -5.596 1.00 0.93 H new ATOM 0 HD2 ARG A 67 -3.775 -13.804 -5.492 1.00 1.10 H new ATOM 0 HD3 ARG A 67 -5.417 -14.383 -5.695 1.00 1.10 H new ATOM 0 HE ARG A 67 -4.317 -12.558 -7.778 1.00 1.82 H new ATOM 0 HH11 ARG A 67 -5.442 -15.763 -6.784 1.00 2.86 H new ATOM 0 HH12 ARG A 67 -5.427 -16.405 -8.430 1.00 2.86 H new ATOM 0 HH21 ARG A 67 -4.260 -13.415 -9.890 1.00 3.63 H new ATOM 0 HH22 ARG A 67 -4.761 -15.084 -10.178 1.00 3.63 H new ATOM 998 N VAL A 68 -1.793 -9.081 -5.383 1.00 0.50 N ATOM 999 CA VAL A 68 -1.206 -7.869 -5.936 1.00 0.48 C ATOM 1000 C VAL A 68 0.299 -8.007 -6.123 1.00 0.54 C ATOM 1001 O VAL A 68 0.899 -8.991 -5.692 1.00 0.95 O ATOM 1002 CB VAL A 68 -1.499 -6.631 -5.060 1.00 0.47 C ATOM 1003 CG1 VAL A 68 -2.988 -6.334 -5.033 1.00 0.90 C ATOM 1004 CG2 VAL A 68 -0.972 -6.830 -3.649 1.00 0.89 C ATOM 0 H VAL A 68 -1.831 -9.112 -4.364 1.00 0.50 H new ATOM 0 HA VAL A 68 -1.673 -7.725 -6.910 1.00 0.48 H new ATOM 0 HB VAL A 68 -0.984 -5.777 -5.500 1.00 0.47 H new ATOM 0 HG11 VAL A 68 -3.173 -5.459 -4.411 1.00 0.90 H new ATOM 0 HG12 VAL A 68 -3.339 -6.139 -6.047 1.00 0.90 H new ATOM 0 HG13 VAL A 68 -3.522 -7.191 -4.622 1.00 0.90 H new ATOM 0 HG21 VAL A 68 -1.190 -5.945 -3.051 1.00 0.89 H new ATOM 0 HG22 VAL A 68 -1.453 -7.699 -3.200 1.00 0.89 H new ATOM 0 HG23 VAL A 68 0.106 -6.989 -3.682 1.00 0.89 H new ATOM 1014 N ASP A 69 0.892 -7.019 -6.778 1.00 0.38 N ATOM 1015 CA ASP A 69 2.327 -7.005 -7.019 1.00 0.43 C ATOM 1016 C ASP A 69 2.865 -5.578 -6.953 1.00 0.34 C ATOM 1017 O ASP A 69 4.010 -5.349 -6.554 1.00 0.41 O ATOM 1018 CB ASP A 69 2.642 -7.616 -8.391 1.00 0.65 C ATOM 1019 CG ASP A 69 2.391 -6.666 -9.551 1.00 0.97 C ATOM 1020 OD1 ASP A 69 1.278 -6.106 -9.630 1.00 1.75 O ATOM 1021 OD2 ASP A 69 3.307 -6.463 -10.381 1.00 1.65 O ATOM 0 H ASP A 69 0.396 -6.211 -7.154 1.00 0.38 H new ATOM 0 HA ASP A 69 2.811 -7.600 -6.245 1.00 0.43 H new ATOM 0 HB2 ASP A 69 3.686 -7.930 -8.409 1.00 0.65 H new ATOM 0 HB3 ASP A 69 2.037 -8.512 -8.528 1.00 0.65 H new ATOM 1026 N THR A 70 2.023 -4.626 -7.344 1.00 0.34 N ATOM 1027 CA THR A 70 2.397 -3.224 -7.388 1.00 0.31 C ATOM 1028 C THR A 70 1.391 -2.360 -6.628 1.00 0.28 C ATOM 1029 O THR A 70 0.204 -2.702 -6.544 1.00 0.28 O ATOM 1030 CB THR A 70 2.478 -2.735 -8.846 1.00 0.39 C ATOM 1031 OG1 THR A 70 1.367 -3.255 -9.594 1.00 0.50 O ATOM 1032 CG2 THR A 70 3.781 -3.169 -9.494 1.00 0.44 C ATOM 0 H THR A 70 1.064 -4.809 -7.638 1.00 0.34 H new ATOM 0 HA THR A 70 3.374 -3.130 -6.914 1.00 0.31 H new ATOM 0 HB THR A 70 2.442 -1.646 -8.845 1.00 0.39 H new ATOM 0 HG1 THR A 70 1.458 -4.227 -9.681 1.00 0.50 H new ATOM 0 HG21 THR A 70 3.813 -2.811 -10.523 1.00 0.44 H new ATOM 0 HG22 THR A 70 4.621 -2.751 -8.938 1.00 0.44 H new ATOM 0 HG23 THR A 70 3.846 -4.257 -9.486 1.00 0.44 H new ATOM 1040 N PRO A 71 1.859 -1.241 -6.052 1.00 0.29 N ATOM 1041 CA PRO A 71 1.001 -0.274 -5.357 1.00 0.29 C ATOM 1042 C PRO A 71 -0.180 0.187 -6.207 1.00 0.27 C ATOM 1043 O PRO A 71 -1.299 0.306 -5.711 1.00 0.28 O ATOM 1044 CB PRO A 71 1.941 0.900 -5.084 1.00 0.34 C ATOM 1045 CG PRO A 71 3.290 0.288 -5.007 1.00 0.38 C ATOM 1046 CD PRO A 71 3.281 -0.848 -5.994 1.00 0.35 C ATOM 0 HA PRO A 71 0.554 -0.706 -4.462 1.00 0.29 H new ATOM 0 HB2 PRO A 71 1.888 1.644 -5.879 1.00 0.34 H new ATOM 0 HB3 PRO A 71 1.682 1.408 -4.155 1.00 0.34 H new ATOM 0 HG2 PRO A 71 4.064 1.015 -5.254 1.00 0.38 H new ATOM 0 HG3 PRO A 71 3.500 -0.071 -3.999 1.00 0.38 H new ATOM 0 HD2 PRO A 71 3.651 -0.535 -6.970 1.00 0.35 H new ATOM 0 HD3 PRO A 71 3.912 -1.673 -5.663 1.00 0.35 H new ATOM 1054 N ARG A 72 0.087 0.451 -7.482 1.00 0.32 N ATOM 1055 CA ARG A 72 -0.934 0.921 -8.411 1.00 0.37 C ATOM 1056 C ARG A 72 -2.137 -0.021 -8.427 1.00 0.35 C ATOM 1057 O ARG A 72 -3.278 0.411 -8.256 1.00 0.38 O ATOM 1058 CB ARG A 72 -0.340 1.051 -9.813 1.00 0.49 C ATOM 1059 CG ARG A 72 -1.232 1.795 -10.794 1.00 0.83 C ATOM 1060 CD ARG A 72 -0.525 2.042 -12.115 1.00 1.15 C ATOM 1061 NE ARG A 72 -1.401 2.705 -13.084 1.00 1.76 N ATOM 1062 CZ ARG A 72 -1.173 2.739 -14.400 1.00 2.72 C ATOM 1063 NH1 ARG A 72 -0.048 2.242 -14.897 1.00 3.22 N ATOM 1064 NH2 ARG A 72 -2.055 3.305 -15.217 1.00 3.56 N ATOM 0 H ARG A 72 1.012 0.346 -7.898 1.00 0.32 H new ATOM 0 HA ARG A 72 -1.280 1.900 -8.078 1.00 0.37 H new ATOM 0 HB2 ARG A 72 0.618 1.567 -9.745 1.00 0.49 H new ATOM 0 HB3 ARG A 72 -0.138 0.054 -10.205 1.00 0.49 H new ATOM 0 HG2 ARG A 72 -2.141 1.219 -10.969 1.00 0.83 H new ATOM 0 HG3 ARG A 72 -1.536 2.747 -10.360 1.00 0.83 H new ATOM 0 HD2 ARG A 72 0.360 2.656 -11.945 1.00 1.15 H new ATOM 0 HD3 ARG A 72 -0.180 1.093 -12.526 1.00 1.15 H new ATOM 0 HE ARG A 72 -2.238 3.170 -12.732 1.00 1.76 H new ATOM 0 HH11 ARG A 72 0.647 1.832 -14.274 1.00 3.22 H new ATOM 0 HH12 ARG A 72 0.122 2.270 -15.902 1.00 3.22 H new ATOM 0 HH21 ARG A 72 -2.909 3.715 -14.840 1.00 3.56 H new ATOM 0 HH22 ARG A 72 -1.878 3.329 -16.221 1.00 3.56 H new ATOM 1078 N GLU A 73 -1.868 -1.305 -8.622 1.00 0.36 N ATOM 1079 CA GLU A 73 -2.920 -2.316 -8.649 1.00 0.39 C ATOM 1080 C GLU A 73 -3.586 -2.449 -7.282 1.00 0.36 C ATOM 1081 O GLU A 73 -4.812 -2.525 -7.185 1.00 0.38 O ATOM 1082 CB GLU A 73 -2.352 -3.671 -9.084 1.00 0.47 C ATOM 1083 CG GLU A 73 -1.777 -3.672 -10.494 1.00 0.56 C ATOM 1084 CD GLU A 73 -2.811 -3.377 -11.563 1.00 1.62 C ATOM 1085 OE1 GLU A 73 -3.703 -4.220 -11.786 1.00 1.91 O ATOM 1086 OE2 GLU A 73 -2.730 -2.299 -12.194 1.00 2.43 O ATOM 0 H GLU A 73 -0.928 -1.673 -8.764 1.00 0.36 H new ATOM 0 HA GLU A 73 -3.671 -1.997 -9.371 1.00 0.39 H new ATOM 0 HB2 GLU A 73 -1.572 -3.969 -8.383 1.00 0.47 H new ATOM 0 HB3 GLU A 73 -3.140 -4.422 -9.022 1.00 0.47 H new ATOM 0 HG2 GLU A 73 -0.980 -2.931 -10.555 1.00 0.56 H new ATOM 0 HG3 GLU A 73 -1.325 -4.643 -10.694 1.00 0.56 H new ATOM 1093 N LEU A 74 -2.766 -2.464 -6.231 1.00 0.33 N ATOM 1094 CA LEU A 74 -3.257 -2.601 -4.859 1.00 0.34 C ATOM 1095 C LEU A 74 -4.257 -1.486 -4.547 1.00 0.33 C ATOM 1096 O LEU A 74 -5.321 -1.729 -3.979 1.00 0.36 O ATOM 1097 CB LEU A 74 -2.073 -2.543 -3.873 1.00 0.34 C ATOM 1098 CG LEU A 74 -2.260 -3.242 -2.514 1.00 0.45 C ATOM 1099 CD1 LEU A 74 -0.970 -3.194 -1.714 1.00 1.22 C ATOM 1100 CD2 LEU A 74 -3.391 -2.618 -1.707 1.00 0.98 C ATOM 0 H LEU A 74 -1.752 -2.382 -6.305 1.00 0.33 H new ATOM 0 HA LEU A 74 -3.760 -3.562 -4.754 1.00 0.34 H new ATOM 0 HB2 LEU A 74 -1.203 -2.981 -4.362 1.00 0.34 H new ATOM 0 HB3 LEU A 74 -1.839 -1.495 -3.686 1.00 0.34 H new ATOM 0 HG LEU A 74 -2.525 -4.280 -2.716 1.00 0.45 H new ATOM 0 HD11 LEU A 74 -1.117 -3.692 -0.756 1.00 1.22 H new ATOM 0 HD12 LEU A 74 -0.179 -3.700 -2.268 1.00 1.22 H new ATOM 0 HD13 LEU A 74 -0.686 -2.156 -1.543 1.00 1.22 H new ATOM 0 HD21 LEU A 74 -3.490 -3.140 -0.755 1.00 0.98 H new ATOM 0 HD22 LEU A 74 -3.170 -1.567 -1.523 1.00 0.98 H new ATOM 0 HD23 LEU A 74 -4.324 -2.700 -2.265 1.00 0.98 H new ATOM 1112 N LEU A 75 -3.901 -0.273 -4.944 1.00 0.31 N ATOM 1113 CA LEU A 75 -4.707 0.909 -4.673 1.00 0.33 C ATOM 1114 C LEU A 75 -6.137 0.748 -5.202 1.00 0.35 C ATOM 1115 O LEU A 75 -7.104 1.108 -4.524 1.00 0.37 O ATOM 1116 CB LEU A 75 -4.043 2.133 -5.311 1.00 0.35 C ATOM 1117 CG LEU A 75 -4.631 3.482 -4.896 1.00 0.48 C ATOM 1118 CD1 LEU A 75 -4.453 3.704 -3.402 1.00 1.12 C ATOM 1119 CD2 LEU A 75 -3.981 4.609 -5.685 1.00 0.91 C ATOM 0 H LEU A 75 -3.045 -0.080 -5.463 1.00 0.31 H new ATOM 0 HA LEU A 75 -4.769 1.043 -3.593 1.00 0.33 H new ATOM 0 HB2 LEU A 75 -2.983 2.124 -5.059 1.00 0.35 H new ATOM 0 HB3 LEU A 75 -4.114 2.042 -6.395 1.00 0.35 H new ATOM 0 HG LEU A 75 -5.698 3.477 -5.117 1.00 0.48 H new ATOM 0 HD11 LEU A 75 -4.877 4.669 -3.124 1.00 1.12 H new ATOM 0 HD12 LEU A 75 -4.963 2.912 -2.853 1.00 1.12 H new ATOM 0 HD13 LEU A 75 -3.391 3.690 -3.156 1.00 1.12 H new ATOM 0 HD21 LEU A 75 -4.410 5.563 -5.378 1.00 0.91 H new ATOM 0 HD22 LEU A 75 -2.908 4.616 -5.493 1.00 0.91 H new ATOM 0 HD23 LEU A 75 -4.158 4.457 -6.750 1.00 0.91 H new ATOM 1131 N ASP A 76 -6.259 0.172 -6.398 1.00 0.39 N ATOM 1132 CA ASP A 76 -7.557 0.012 -7.058 1.00 0.44 C ATOM 1133 C ASP A 76 -8.509 -0.830 -6.218 1.00 0.40 C ATOM 1134 O ASP A 76 -9.717 -0.594 -6.206 1.00 0.43 O ATOM 1135 CB ASP A 76 -7.379 -0.631 -8.439 1.00 0.55 C ATOM 1136 CG ASP A 76 -8.699 -0.905 -9.136 1.00 0.93 C ATOM 1137 OD1 ASP A 76 -9.305 0.046 -9.675 1.00 1.16 O ATOM 1138 OD2 ASP A 76 -9.136 -2.079 -9.154 1.00 1.43 O ATOM 0 H ASP A 76 -5.471 -0.194 -6.933 1.00 0.39 H new ATOM 0 HA ASP A 76 -7.991 1.005 -7.175 1.00 0.44 H new ATOM 0 HB2 ASP A 76 -6.773 0.024 -9.064 1.00 0.55 H new ATOM 0 HB3 ASP A 76 -6.830 -1.566 -8.331 1.00 0.55 H new ATOM 1143 N LEU A 77 -7.962 -1.802 -5.498 1.00 0.37 N ATOM 1144 CA LEU A 77 -8.776 -2.697 -4.682 1.00 0.38 C ATOM 1145 C LEU A 77 -9.494 -1.934 -3.572 1.00 0.34 C ATOM 1146 O LEU A 77 -10.689 -2.134 -3.341 1.00 0.39 O ATOM 1147 CB LEU A 77 -7.924 -3.819 -4.078 1.00 0.46 C ATOM 1148 CG LEU A 77 -7.691 -5.040 -4.977 1.00 0.84 C ATOM 1149 CD1 LEU A 77 -9.015 -5.674 -5.372 1.00 1.29 C ATOM 1150 CD2 LEU A 77 -6.885 -4.669 -6.213 1.00 1.66 C ATOM 0 H LEU A 77 -6.960 -1.991 -5.462 1.00 0.37 H new ATOM 0 HA LEU A 77 -9.526 -3.141 -5.337 1.00 0.38 H new ATOM 0 HB2 LEU A 77 -6.954 -3.405 -3.802 1.00 0.46 H new ATOM 0 HB3 LEU A 77 -8.400 -4.155 -3.157 1.00 0.46 H new ATOM 0 HG LEU A 77 -7.114 -5.769 -4.408 1.00 0.84 H new ATOM 0 HD11 LEU A 77 -8.829 -6.538 -6.009 1.00 1.29 H new ATOM 0 HD12 LEU A 77 -9.548 -5.992 -4.476 1.00 1.29 H new ATOM 0 HD13 LEU A 77 -9.619 -4.947 -5.914 1.00 1.29 H new ATOM 0 HD21 LEU A 77 -6.736 -5.555 -6.830 1.00 1.66 H new ATOM 0 HD22 LEU A 77 -7.424 -3.914 -6.786 1.00 1.66 H new ATOM 0 HD23 LEU A 77 -5.916 -4.271 -5.910 1.00 1.66 H new ATOM 1162 N ILE A 78 -8.770 -1.055 -2.893 1.00 0.31 N ATOM 1163 CA ILE A 78 -9.349 -0.296 -1.795 1.00 0.31 C ATOM 1164 C ILE A 78 -10.188 0.862 -2.331 1.00 0.34 C ATOM 1165 O ILE A 78 -11.246 1.173 -1.784 1.00 0.41 O ATOM 1166 CB ILE A 78 -8.267 0.230 -0.817 1.00 0.33 C ATOM 1167 CG1 ILE A 78 -7.396 -0.929 -0.312 1.00 0.34 C ATOM 1168 CG2 ILE A 78 -8.914 0.949 0.361 1.00 0.38 C ATOM 1169 CD1 ILE A 78 -6.405 -0.530 0.766 1.00 0.40 C ATOM 0 H ILE A 78 -7.788 -0.851 -3.081 1.00 0.31 H new ATOM 0 HA ILE A 78 -9.993 -0.975 -1.235 1.00 0.31 H new ATOM 0 HB ILE A 78 -7.635 0.938 -1.353 1.00 0.33 H new ATOM 0 HG12 ILE A 78 -8.044 -1.715 0.077 1.00 0.34 H new ATOM 0 HG13 ILE A 78 -6.850 -1.354 -1.154 1.00 0.34 H new ATOM 0 HG21 ILE A 78 -8.139 1.311 1.036 1.00 0.38 H new ATOM 0 HG22 ILE A 78 -9.500 1.792 -0.005 1.00 0.38 H new ATOM 0 HG23 ILE A 78 -9.567 0.258 0.895 1.00 0.38 H new ATOM 0 HD11 ILE A 78 -5.827 -1.403 1.070 1.00 0.40 H new ATOM 0 HD12 ILE A 78 -5.731 0.233 0.376 1.00 0.40 H new ATOM 0 HD13 ILE A 78 -6.944 -0.133 1.627 1.00 0.40 H new ATOM 1181 N ASN A 79 -9.728 1.481 -3.416 1.00 0.36 N ATOM 1182 CA ASN A 79 -10.482 2.562 -4.054 1.00 0.44 C ATOM 1183 C ASN A 79 -11.836 2.060 -4.540 1.00 0.44 C ATOM 1184 O ASN A 79 -12.862 2.696 -4.305 1.00 0.49 O ATOM 1185 CB ASN A 79 -9.714 3.163 -5.240 1.00 0.53 C ATOM 1186 CG ASN A 79 -8.539 4.037 -4.839 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -7.570 4.162 -5.582 1.00 1.67 O ATOM 1188 ND2 ASN A 79 -8.613 4.659 -3.671 1.00 0.78 N ATOM 0 H ASN A 79 -8.843 1.256 -3.871 1.00 0.36 H new ATOM 0 HA ASN A 79 -10.627 3.338 -3.302 1.00 0.44 H new ATOM 0 HB2 ASN A 79 -9.351 2.353 -5.872 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.403 3.754 -5.843 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -7.850 5.263 -3.366 1.00 0.78 H new ATOM 0 HD22 ASN A 79 -9.433 4.533 -3.077 1.00 0.78 H new ATOM 1195 N GLY A 80 -11.828 0.911 -5.204 1.00 0.43 N ATOM 1196 CA GLY A 80 -13.048 0.353 -5.754 1.00 0.47 C ATOM 1197 C GLY A 80 -14.074 0.038 -4.684 1.00 0.48 C ATOM 1198 O GLY A 80 -15.265 0.278 -4.875 1.00 0.54 O ATOM 0 H GLY A 80 -10.991 0.352 -5.372 1.00 0.43 H new ATOM 0 HA2 GLY A 80 -13.476 1.056 -6.468 1.00 0.47 H new ATOM 0 HA3 GLY A 80 -12.812 -0.557 -6.306 1.00 0.47 H new ATOM 1202 N ALA A 81 -13.607 -0.468 -3.546 1.00 0.49 N ATOM 1203 CA ALA A 81 -14.496 -0.850 -2.453 1.00 0.56 C ATOM 1204 C ALA A 81 -15.119 0.377 -1.800 1.00 0.61 C ATOM 1205 O ALA A 81 -16.263 0.343 -1.351 1.00 0.73 O ATOM 1206 CB ALA A 81 -13.739 -1.665 -1.416 1.00 0.60 C ATOM 0 H ALA A 81 -12.617 -0.623 -3.357 1.00 0.49 H new ATOM 0 HA ALA A 81 -15.298 -1.460 -2.869 1.00 0.56 H new ATOM 0 HB1 ALA A 81 -14.415 -1.943 -0.607 1.00 0.60 H new ATOM 0 HB2 ALA A 81 -13.341 -2.567 -1.882 1.00 0.60 H new ATOM 0 HB3 ALA A 81 -12.918 -1.071 -1.015 1.00 0.60 H new ATOM 1212 N LEU A 82 -14.356 1.456 -1.756 1.00 0.57 N ATOM 1213 CA LEU A 82 -14.837 2.708 -1.193 1.00 0.64 C ATOM 1214 C LEU A 82 -15.793 3.408 -2.156 1.00 0.70 C ATOM 1215 O LEU A 82 -16.748 4.058 -1.736 1.00 0.87 O ATOM 1216 CB LEU A 82 -13.658 3.625 -0.863 1.00 0.64 C ATOM 1217 CG LEU A 82 -12.736 3.128 0.254 1.00 0.52 C ATOM 1218 CD1 LEU A 82 -11.551 4.071 0.422 1.00 0.83 C ATOM 1219 CD2 LEU A 82 -13.508 3.010 1.558 1.00 0.85 C ATOM 0 H LEU A 82 -13.398 1.491 -2.104 1.00 0.57 H new ATOM 0 HA LEU A 82 -15.381 2.482 -0.276 1.00 0.64 H new ATOM 0 HB2 LEU A 82 -13.064 3.766 -1.766 1.00 0.64 H new ATOM 0 HB3 LEU A 82 -14.047 4.604 -0.582 1.00 0.64 H new ATOM 0 HG LEU A 82 -12.358 2.143 -0.018 1.00 0.52 H new ATOM 0 HD11 LEU A 82 -10.905 3.705 1.220 1.00 0.83 H new ATOM 0 HD12 LEU A 82 -10.987 4.117 -0.510 1.00 0.83 H new ATOM 0 HD13 LEU A 82 -11.912 5.067 0.677 1.00 0.83 H new ATOM 0 HD21 LEU A 82 -12.842 2.656 2.345 1.00 0.85 H new ATOM 0 HD22 LEU A 82 -13.908 3.986 1.834 1.00 0.85 H new ATOM 0 HD23 LEU A 82 -14.329 2.304 1.432 1.00 0.85 H new ATOM 1231 N ALA A 83 -15.534 3.264 -3.448 1.00 0.63 N ATOM 1232 CA ALA A 83 -16.347 3.907 -4.471 1.00 0.71 C ATOM 1233 C ALA A 83 -17.778 3.377 -4.467 1.00 0.85 C ATOM 1234 O ALA A 83 -18.736 4.148 -4.540 1.00 1.05 O ATOM 1235 CB ALA A 83 -15.712 3.714 -5.839 1.00 0.70 C ATOM 0 H ALA A 83 -14.763 2.705 -3.814 1.00 0.63 H new ATOM 0 HA ALA A 83 -16.391 4.972 -4.245 1.00 0.71 H new ATOM 0 HB1 ALA A 83 -16.327 4.198 -6.597 1.00 0.70 H new ATOM 0 HB2 ALA A 83 -14.716 4.156 -5.843 1.00 0.70 H new ATOM 0 HB3 ALA A 83 -15.637 2.649 -6.058 1.00 0.70 H new ATOM 1241 N GLU A 84 -17.925 2.063 -4.365 1.00 0.89 N ATOM 1242 CA GLU A 84 -19.245 1.447 -4.397 1.00 1.11 C ATOM 1243 C GLU A 84 -19.823 1.301 -2.989 1.00 1.29 C ATOM 1244 O GLU A 84 -20.775 0.545 -2.771 1.00 1.58 O ATOM 1245 CB GLU A 84 -19.185 0.088 -5.104 1.00 1.25 C ATOM 1246 CG GLU A 84 -18.183 -0.885 -4.509 1.00 1.81 C ATOM 1247 CD GLU A 84 -18.213 -2.231 -5.199 1.00 2.11 C ATOM 1248 OE1 GLU A 84 -17.530 -2.391 -6.233 1.00 2.39 O ATOM 1249 OE2 GLU A 84 -18.927 -3.130 -4.714 1.00 2.67 O ATOM 0 H GLU A 84 -17.152 1.406 -4.260 1.00 0.89 H new ATOM 0 HA GLU A 84 -19.909 2.102 -4.961 1.00 1.11 H new ATOM 0 HB2 GLU A 84 -20.175 -0.367 -5.076 1.00 1.25 H new ATOM 0 HB3 GLU A 84 -18.938 0.249 -6.153 1.00 1.25 H new ATOM 0 HG2 GLU A 84 -17.181 -0.463 -4.584 1.00 1.81 H new ATOM 0 HG3 GLU A 84 -18.394 -1.018 -3.448 1.00 1.81 H new ATOM 1256 N ALA A 85 -19.267 2.047 -2.041 1.00 1.27 N ATOM 1257 CA ALA A 85 -19.745 2.012 -0.665 1.00 1.57 C ATOM 1258 C ALA A 85 -20.675 3.188 -0.387 1.00 1.83 C ATOM 1259 O ALA A 85 -21.098 3.405 0.746 1.00 2.45 O ATOM 1260 CB ALA A 85 -18.573 2.022 0.304 1.00 1.74 C ATOM 0 H ALA A 85 -18.485 2.683 -2.200 1.00 1.27 H new ATOM 0 HA ALA A 85 -20.307 1.089 -0.521 1.00 1.57 H new ATOM 0 HB1 ALA A 85 -18.947 1.996 1.328 1.00 1.74 H new ATOM 0 HB2 ALA A 85 -17.945 1.149 0.124 1.00 1.74 H new ATOM 0 HB3 ALA A 85 -17.986 2.928 0.156 1.00 1.74 H new ATOM 1266 N ALA A 86 -20.996 3.941 -1.431 1.00 2.09 N ATOM 1267 CA ALA A 86 -21.858 5.108 -1.303 1.00 2.63 C ATOM 1268 C ALA A 86 -22.836 5.170 -2.467 1.00 3.28 C ATOM 1269 O ALA A 86 -24.060 5.217 -2.228 1.00 3.73 O ATOM 1270 CB ALA A 86 -21.027 6.385 -1.230 1.00 3.12 C ATOM 1271 OXT ALA A 86 -22.371 5.132 -3.622 1.00 3.82 O ATOM 0 H ALA A 86 -20.670 3.763 -2.381 1.00 2.09 H new ATOM 0 HA ALA A 86 -22.426 5.020 -0.377 1.00 2.63 H new ATOM 0 HB1 ALA A 86 -21.690 7.245 -1.135 1.00 3.12 H new ATOM 0 HB2 ALA A 86 -20.365 6.339 -0.365 1.00 3.12 H new ATOM 0 HB3 ALA A 86 -20.432 6.484 -2.138 1.00 3.12 H new TER 1277 ALA A 86 HETATM 1278 P24 SXO A 87 7.483 -13.223 3.506 1.00 1.12 P HETATM 1279 O26 SXO A 87 8.602 -13.446 4.555 1.00 1.48 O HETATM 1280 O23 SXO A 87 7.714 -13.696 2.044 1.00 1.45 O HETATM 1281 O27 SXO A 87 6.162 -13.871 4.036 1.00 1.11 O HETATM 1282 C28 SXO A 87 5.652 -13.435 5.332 1.00 1.02 C HETATM 1283 C29 SXO A 87 4.275 -14.045 5.611 1.00 1.15 C HETATM 1284 C30 SXO A 87 3.674 -13.255 6.757 1.00 1.14 C HETATM 1285 C31 SXO A 87 3.390 -13.909 4.377 1.00 1.22 C HETATM 1286 C32 SXO A 87 4.411 -15.557 5.988 1.00 1.49 C HETATM 1287 O33 SXO A 87 5.199 -16.250 5.009 1.00 1.65 O HETATM 1288 C34 SXO A 87 3.041 -16.237 6.065 1.00 1.70 C HETATM 1289 O35 SXO A 87 2.695 -17.025 5.187 1.00 1.95 O HETATM 1290 N36 SXO A 87 2.270 -15.945 7.106 1.00 1.69 N HETATM 1291 C37 SXO A 87 0.944 -16.524 7.316 1.00 1.95 C HETATM 1292 C38 SXO A 87 -0.019 -15.558 7.996 1.00 1.97 C HETATM 1293 C39 SXO A 87 -1.057 -14.987 7.047 1.00 1.75 C HETATM 1294 O40 SXO A 87 -2.214 -14.772 7.410 1.00 2.21 O HETATM 1295 N41 SXO A 87 -0.614 -14.751 5.822 1.00 1.79 N HETATM 1296 C42 SXO A 87 -1.446 -14.207 4.747 1.00 1.94 C HETATM 1297 C43 SXO A 87 -0.618 -13.646 3.605 1.00 1.99 C HETATM 1298 S1 SXO A 87 0.311 -12.294 4.154 1.00 1.96 S HETATM 1299 C1 SXO A 87 1.094 -11.912 2.645 1.00 1.93 C HETATM 1300 O1 SXO A 87 0.916 -12.532 1.593 1.00 2.52 O HETATM 1301 C2 SXO A 87 2.060 -10.742 2.718 1.00 2.08 C HETATM 1302 C3 SXO A 87 1.368 -9.421 3.007 1.00 1.81 C HETATM 1303 C4 SXO A 87 0.455 -9.005 1.865 1.00 1.94 C HETATM 1304 C5 SXO A 87 -0.227 -7.678 2.150 1.00 1.78 C HETATM 1305 C6 SXO A 87 -1.091 -7.227 0.977 1.00 1.64 C HETATM 1306 C7 SXO A 87 -1.792 -5.903 1.261 1.00 1.79 C HETATM 1307 C8 SXO A 87 -0.774 -4.803 1.445 1.00 1.84 C HETATM 0 HO33 SXO A 87 5.593 -15.602 4.388 1.00 1.65 H new HETATM 0 HN41 SXO A 87 0.363 -14.960 5.615 1.00 1.79 H new HETATM 0 HN36 SXO A 87 2.622 -15.281 7.796 1.00 1.69 H new HETATM 0 H43A SXO A 87 0.045 -14.417 3.213 1.00 1.99 H new HETATM 0 H42A SXO A 87 -2.102 -14.990 4.367 1.00 1.94 H new HETATM 0 H38A SXO A 87 -0.526 -16.073 8.812 1.00 1.97 H new HETATM 0 H37A SXO A 87 0.529 -16.828 6.355 1.00 1.95 H new HETATM 0 H31B SXO A 87 3.273 -12.854 4.128 1.00 1.22 H new HETATM 0 H31A SXO A 87 3.852 -14.431 3.539 1.00 1.22 H new HETATM 0 H30B SXO A 87 4.319 -13.336 7.632 1.00 1.14 H new HETATM 0 H30A SXO A 87 3.583 -12.208 6.469 1.00 1.14 H new HETATM 0 H28A SXO A 87 6.349 -13.726 6.118 1.00 1.02 H new HETATM 0 H8B SXO A 87 -0.121 -5.048 2.283 1.00 1.84 H new HETATM 0 H8A SXO A 87 -0.178 -4.703 0.538 1.00 1.84 H new HETATM 0 H8 SXO A 87 -1.287 -3.863 1.647 1.00 1.84 H new HETATM 0 H7A SXO A 87 -2.462 -5.654 0.438 1.00 1.79 H new HETATM 0 H7 SXO A 87 -2.407 -5.993 2.157 1.00 1.79 H new HETATM 0 H6A SXO A 87 -0.470 -7.125 0.087 1.00 1.64 H new HETATM 0 H6 SXO A 87 -1.836 -7.993 0.760 1.00 1.64 H new HETATM 0 H5A SXO A 87 -0.845 -7.770 3.043 1.00 1.78 H new HETATM 0 H5 SXO A 87 0.526 -6.919 2.361 1.00 1.78 H new HETATM 0 H4A SXO A 87 1.034 -8.927 0.945 1.00 1.94 H new HETATM 0 H43 SXO A 87 -1.271 -13.341 2.787 1.00 1.99 H new HETATM 0 H42 SXO A 87 -2.087 -13.422 5.148 1.00 1.94 H new HETATM 0 H4 SXO A 87 -0.299 -9.775 1.702 1.00 1.94 H new HETATM 0 H3A SXO A 87 0.787 -9.507 3.925 1.00 1.81 H new HETATM 0 H38 SXO A 87 0.549 -14.740 8.439 1.00 1.97 H new HETATM 0 H37 SXO A 87 1.037 -17.425 7.923 1.00 1.95 H new HETATM 0 H32 SXO A 87 4.894 -15.601 6.964 1.00 1.49 H new HETATM 0 H31 SXO A 87 2.412 -14.345 4.581 1.00 1.22 H new HETATM 0 H30 SXO A 87 2.687 -13.653 6.995 1.00 1.14 H new HETATM 0 H3 SXO A 87 2.117 -8.647 3.175 1.00 1.81 H new HETATM 0 H2A SXO A 87 2.800 -10.936 3.494 1.00 2.08 H new HETATM 0 H28 SXO A 87 5.583 -12.347 5.353 1.00 1.02 H new HETATM 0 H2 SXO A 87 2.601 -10.664 1.775 1.00 2.08 H new