USER MOD reduce.3.24.130724 H: found=0, std=0, add=652, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 651 hydrogens (22 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 46 MET CE :methyl -110:sc= -0.367 (180deg=-1.95) USER MOD Set 1.2: A 87 SXM O33 : rot -43:sc= 0.96 USER MOD Set 2.1: A 17 SER OG : rot 97:sc= 0.403 USER MOD Set 2.2: A 48 THR OG1 : rot 69:sc= 0.608 USER MOD Single : A 1 MET CE :methyl 146:sc= -0.181 (180deg=-0.648) USER MOD Single : A 1 MET N :NH3+ 178:sc= 1.18 (180deg=1.08) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.00403 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 78:sc= 1.27 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.049 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot -137:sc= -2.6! USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc=-0.00151 USER MOD Single : A 59 SER OG : rot 180:sc= -0.103 USER MOD Single : A 70 THR OG1 : rot -56:sc= 0.422 USER MOD Single : A 79 ASN : amide:sc= -0.76 K(o=-0.76,f=-1.3) USER MOD Single : A 87 SXM O3B : rot 168:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -15.831 -4.385 -8.718 1.00 5.03 N ATOM 2 CA MET A 1 -14.780 -5.402 -8.801 1.00 4.76 C ATOM 3 C MET A 1 -14.519 -6.129 -7.472 1.00 3.89 C ATOM 4 O MET A 1 -14.481 -7.358 -7.452 1.00 4.03 O ATOM 5 CB MET A 1 -13.475 -4.857 -9.408 1.00 5.45 C ATOM 6 CG MET A 1 -12.890 -3.647 -8.702 1.00 5.99 C ATOM 7 SD MET A 1 -11.312 -3.120 -9.412 1.00 6.77 S ATOM 8 CE MET A 1 -11.798 -2.767 -11.101 1.00 7.41 C ATOM 0 H1 MET A 1 -15.930 -3.913 -9.639 1.00 5.03 H new ATOM 0 H2 MET A 1 -16.732 -4.837 -8.462 1.00 5.03 H new ATOM 0 H3 MET A 1 -15.578 -3.682 -7.994 1.00 5.03 H new ATOM 0 HA MET A 1 -15.172 -6.152 -9.488 1.00 4.76 H new ATOM 0 HB2 MET A 1 -12.731 -5.654 -9.406 1.00 5.45 H new ATOM 0 HB3 MET A 1 -13.659 -4.596 -10.450 1.00 5.45 H new ATOM 0 HG2 MET A 1 -13.601 -2.822 -8.754 1.00 5.99 H new ATOM 0 HG3 MET A 1 -12.749 -3.880 -7.647 1.00 5.99 H new ATOM 0 HE1 MET A 1 -11.210 -1.932 -11.482 1.00 7.41 H new ATOM 0 HE2 MET A 1 -11.623 -3.646 -11.721 1.00 7.41 H new ATOM 0 HE3 MET A 1 -12.856 -2.508 -11.128 1.00 7.41 H new ATOM 20 N ALA A 2 -14.379 -5.399 -6.358 1.00 3.31 N ATOM 21 CA ALA A 2 -14.032 -6.021 -5.084 1.00 2.65 C ATOM 22 C ALA A 2 -14.331 -5.102 -3.922 1.00 1.95 C ATOM 23 O ALA A 2 -14.074 -3.897 -3.980 1.00 2.26 O ATOM 24 CB ALA A 2 -12.563 -6.418 -5.052 1.00 3.04 C ATOM 0 H ALA A 2 -14.500 -4.387 -6.317 1.00 3.31 H new ATOM 0 HA ALA A 2 -14.645 -6.917 -4.988 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -12.332 -6.879 -4.092 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -12.360 -7.128 -5.854 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -11.943 -5.531 -5.188 1.00 3.04 H new ATOM 30 N THR A 3 -14.835 -5.676 -2.869 1.00 1.57 N ATOM 31 CA THR A 3 -15.178 -4.949 -1.695 1.00 1.53 C ATOM 32 C THR A 3 -13.989 -5.024 -0.723 1.00 1.16 C ATOM 33 O THR A 3 -13.722 -6.083 -0.136 1.00 1.58 O ATOM 34 CB THR A 3 -16.403 -5.609 -1.066 1.00 2.24 C ATOM 35 OG1 THR A 3 -17.413 -5.814 -2.076 1.00 2.68 O ATOM 36 CG2 THR A 3 -16.988 -4.755 0.048 1.00 3.11 C ATOM 0 H THR A 3 -15.020 -6.677 -2.807 1.00 1.57 H new ATOM 0 HA THR A 3 -15.401 -3.907 -1.925 1.00 1.53 H new ATOM 0 HB THR A 3 -16.087 -6.562 -0.642 1.00 2.24 H new ATOM 0 HG1 THR A 3 -18.198 -6.239 -1.672 1.00 2.68 H new ATOM 0 HG21 THR A 3 -17.858 -5.256 0.472 1.00 3.11 H new ATOM 0 HG22 THR A 3 -16.239 -4.608 0.826 1.00 3.11 H new ATOM 0 HG23 THR A 3 -17.287 -3.787 -0.354 1.00 3.11 H new ATOM 44 N LEU A 4 -13.267 -3.899 -0.589 1.00 1.02 N ATOM 45 CA LEU A 4 -12.063 -3.774 0.232 1.00 0.75 C ATOM 46 C LEU A 4 -10.867 -4.587 -0.292 1.00 0.71 C ATOM 47 O LEU A 4 -11.011 -5.527 -1.081 1.00 0.97 O ATOM 48 CB LEU A 4 -12.322 -4.022 1.728 1.00 0.70 C ATOM 49 CG LEU A 4 -13.173 -2.962 2.457 1.00 0.76 C ATOM 50 CD1 LEU A 4 -14.647 -3.062 2.117 1.00 1.20 C ATOM 51 CD2 LEU A 4 -12.961 -3.007 3.955 1.00 1.38 C ATOM 0 H LEU A 4 -13.516 -3.031 -1.064 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.774 -2.727 0.137 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -12.814 -4.989 1.835 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -11.360 -4.096 2.235 1.00 0.70 H new ATOM 0 HG LEU A 4 -12.826 -1.994 2.095 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -15.198 -2.293 2.658 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -14.784 -2.920 1.045 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -15.021 -4.045 2.404 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -13.578 -2.246 4.433 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -13.241 -3.990 4.333 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -11.911 -2.818 4.180 1.00 1.38 H new ATOM 63 N LEU A 5 -9.681 -4.200 0.119 1.00 0.58 N ATOM 64 CA LEU A 5 -8.485 -4.883 -0.308 1.00 0.50 C ATOM 65 C LEU A 5 -8.024 -5.884 0.707 1.00 0.43 C ATOM 66 O LEU A 5 -8.144 -5.670 1.931 1.00 0.50 O ATOM 67 CB LEU A 5 -7.358 -3.914 -0.664 1.00 0.47 C ATOM 68 CG LEU A 5 -7.517 -3.159 -1.965 1.00 0.53 C ATOM 69 CD1 LEU A 5 -6.333 -2.239 -2.186 1.00 0.72 C ATOM 70 CD2 LEU A 5 -7.631 -4.142 -3.100 1.00 0.97 C ATOM 0 H LEU A 5 -9.520 -3.414 0.749 1.00 0.58 H new ATOM 0 HA LEU A 5 -8.750 -5.423 -1.217 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -7.261 -3.189 0.144 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -6.424 -4.474 -0.704 1.00 0.47 H new ATOM 0 HG LEU A 5 -8.421 -2.551 -1.921 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -6.460 -1.702 -3.126 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -6.269 -1.525 -1.365 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -5.417 -2.828 -2.226 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -7.746 -3.601 -4.039 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -6.731 -4.755 -3.142 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -8.499 -4.782 -2.941 1.00 0.97 H new ATOM 82 N THR A 6 -7.538 -6.976 0.205 1.00 0.40 N ATOM 83 CA THR A 6 -7.028 -8.024 1.009 1.00 0.44 C ATOM 84 C THR A 6 -5.526 -7.849 1.216 1.00 0.46 C ATOM 85 O THR A 6 -4.911 -6.944 0.627 1.00 0.49 O ATOM 86 CB THR A 6 -7.315 -9.388 0.356 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.754 -9.421 -0.980 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.808 -9.626 0.270 1.00 0.56 C ATOM 0 H THR A 6 -7.487 -7.160 -0.797 1.00 0.40 H new ATOM 0 HA THR A 6 -7.524 -7.989 1.979 1.00 0.44 H new ATOM 0 HB THR A 6 -6.860 -10.167 0.968 1.00 0.54 H new ATOM 0 HG1 THR A 6 -6.938 -10.292 -1.391 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.996 -10.594 -0.194 1.00 0.56 H new ATOM 0 HG22 THR A 6 -9.237 -9.614 1.272 1.00 0.56 H new ATOM 0 HG23 THR A 6 -9.268 -8.841 -0.330 1.00 0.56 H new ATOM 96 N THR A 7 -4.932 -8.716 1.999 1.00 0.49 N ATOM 97 CA THR A 7 -3.521 -8.670 2.222 1.00 0.51 C ATOM 98 C THR A 7 -2.795 -9.146 0.965 1.00 0.46 C ATOM 99 O THR A 7 -1.754 -8.613 0.606 1.00 0.47 O ATOM 100 CB THR A 7 -3.132 -9.562 3.409 1.00 0.64 C ATOM 101 OG1 THR A 7 -4.011 -9.291 4.519 1.00 1.09 O ATOM 102 CG2 THR A 7 -1.707 -9.265 3.831 1.00 0.92 C ATOM 0 H THR A 7 -5.415 -9.466 2.493 1.00 0.49 H new ATOM 0 HA THR A 7 -3.234 -7.643 2.450 1.00 0.51 H new ATOM 0 HB THR A 7 -3.215 -10.607 3.111 1.00 0.64 H new ATOM 0 HG1 THR A 7 -3.765 -9.861 5.277 1.00 1.09 H new ATOM 0 HG21 THR A 7 -1.437 -9.901 4.674 1.00 0.92 H new ATOM 0 HG22 THR A 7 -1.032 -9.461 2.998 1.00 0.92 H new ATOM 0 HG23 THR A 7 -1.625 -8.219 4.126 1.00 0.92 H new ATOM 110 N ASP A 8 -3.386 -10.122 0.283 1.00 0.51 N ATOM 111 CA ASP A 8 -2.801 -10.691 -0.933 1.00 0.54 C ATOM 112 C ASP A 8 -2.624 -9.657 -2.024 1.00 0.50 C ATOM 113 O ASP A 8 -1.520 -9.515 -2.585 1.00 0.52 O ATOM 114 CB ASP A 8 -3.633 -11.857 -1.459 1.00 0.69 C ATOM 115 CG ASP A 8 -3.127 -12.357 -2.793 1.00 1.24 C ATOM 116 OD1 ASP A 8 -1.976 -12.799 -2.871 1.00 1.37 O ATOM 117 OD2 ASP A 8 -3.876 -12.294 -3.795 1.00 2.13 O ATOM 0 H ASP A 8 -4.277 -10.540 0.552 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.814 -11.058 -0.652 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -3.614 -12.672 -0.735 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -4.672 -11.545 -1.559 1.00 0.69 H new ATOM 122 N ASP A 9 -3.688 -8.914 -2.305 1.00 0.50 N ATOM 123 CA ASP A 9 -3.646 -7.910 -3.367 1.00 0.55 C ATOM 124 C ASP A 9 -2.648 -6.824 -3.024 1.00 0.47 C ATOM 125 O ASP A 9 -1.830 -6.417 -3.872 1.00 0.49 O ATOM 126 CB ASP A 9 -5.018 -7.299 -3.625 1.00 0.69 C ATOM 127 CG ASP A 9 -4.998 -6.409 -4.845 1.00 1.11 C ATOM 128 OD1 ASP A 9 -5.027 -6.894 -5.963 1.00 1.24 O ATOM 129 OD2 ASP A 9 -4.985 -5.172 -4.686 1.00 1.94 O ATOM 0 H ASP A 9 -4.582 -8.984 -1.820 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.331 -8.413 -4.281 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.753 -8.093 -3.762 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.331 -6.722 -2.755 1.00 0.69 H new ATOM 134 N LEU A 10 -2.691 -6.399 -1.762 1.00 0.43 N ATOM 135 CA LEU A 10 -1.772 -5.412 -1.224 1.00 0.41 C ATOM 136 C LEU A 10 -0.333 -5.891 -1.384 1.00 0.37 C ATOM 137 O LEU A 10 0.498 -5.183 -1.927 1.00 0.42 O ATOM 138 CB LEU A 10 -2.073 -5.164 0.262 1.00 0.44 C ATOM 139 CG LEU A 10 -1.143 -4.186 0.988 1.00 0.57 C ATOM 140 CD1 LEU A 10 -1.249 -2.796 0.404 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.444 -4.164 2.468 1.00 0.79 C ATOM 0 H LEU A 10 -3.373 -6.737 -1.083 1.00 0.43 H new ATOM 0 HA LEU A 10 -1.900 -4.480 -1.775 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -3.094 -4.792 0.347 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -2.037 -6.121 0.783 1.00 0.44 H new ATOM 0 HG LEU A 10 -0.119 -4.532 0.848 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.578 -2.124 0.939 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -0.972 -2.822 -0.650 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -2.274 -2.438 0.501 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -0.773 -3.464 2.965 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.476 -3.851 2.625 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.300 -5.161 2.883 1.00 0.79 H new ATOM 153 N ARG A 11 -0.077 -7.118 -0.922 1.00 0.36 N ATOM 154 CA ARG A 11 1.236 -7.760 -0.992 1.00 0.37 C ATOM 155 C ARG A 11 1.792 -7.696 -2.392 1.00 0.37 C ATOM 156 O ARG A 11 2.841 -7.138 -2.601 1.00 0.37 O ATOM 157 CB ARG A 11 1.133 -9.233 -0.556 1.00 0.40 C ATOM 158 CG ARG A 11 2.433 -10.024 -0.676 1.00 0.50 C ATOM 159 CD ARG A 11 2.259 -11.474 -0.241 1.00 0.59 C ATOM 160 NE ARG A 11 1.211 -12.180 -1.009 1.00 0.96 N ATOM 161 CZ ARG A 11 1.093 -13.515 -1.112 1.00 1.40 C ATOM 162 NH1 ARG A 11 2.055 -14.324 -0.650 1.00 1.74 N ATOM 163 NH2 ARG A 11 0.045 -14.032 -1.730 1.00 2.00 N ATOM 0 H ARG A 11 -0.789 -7.702 -0.482 1.00 0.36 H new ATOM 0 HA ARG A 11 1.906 -7.225 -0.319 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.796 -9.269 0.480 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.368 -9.724 -1.158 1.00 0.40 H new ATOM 0 HG2 ARG A 11 2.782 -9.994 -1.708 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.203 -9.552 -0.066 1.00 0.50 H new ATOM 0 HD2 ARG A 11 3.206 -12.000 -0.359 1.00 0.59 H new ATOM 0 HD3 ARG A 11 2.008 -11.503 0.819 1.00 0.59 H new ATOM 0 HE ARG A 11 0.523 -11.609 -1.500 1.00 0.96 H new ATOM 0 HH11 ARG A 11 2.888 -13.929 -0.214 1.00 1.74 H new ATOM 0 HH12 ARG A 11 1.954 -15.336 -0.734 1.00 1.74 H new ATOM 0 HH21 ARG A 11 -0.668 -13.419 -2.125 1.00 2.00 H new ATOM 0 HH22 ARG A 11 -0.051 -15.044 -1.812 1.00 2.00 H new ATOM 177 N ARG A 12 1.049 -8.217 -3.344 1.00 0.39 N ATOM 178 CA ARG A 12 1.524 -8.298 -4.714 1.00 0.42 C ATOM 179 C ARG A 12 1.819 -6.936 -5.318 1.00 0.42 C ATOM 180 O ARG A 12 2.880 -6.746 -5.908 1.00 0.49 O ATOM 181 CB ARG A 12 0.598 -9.164 -5.577 1.00 0.52 C ATOM 182 CG ARG A 12 0.659 -10.638 -5.189 1.00 1.15 C ATOM 183 CD ARG A 12 2.017 -11.237 -5.547 1.00 1.30 C ATOM 184 NE ARG A 12 2.354 -12.399 -4.729 1.00 1.59 N ATOM 185 CZ ARG A 12 3.458 -12.475 -3.962 1.00 2.08 C ATOM 186 NH1 ARG A 12 4.336 -11.481 -3.949 1.00 2.14 N ATOM 187 NH2 ARG A 12 3.705 -13.559 -3.242 1.00 2.82 N ATOM 0 H ARG A 12 0.112 -8.592 -3.197 1.00 0.39 H new ATOM 0 HA ARG A 12 2.488 -8.806 -4.692 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.427 -8.806 -5.478 1.00 0.52 H new ATOM 0 HB3 ARG A 12 0.874 -9.055 -6.626 1.00 0.52 H new ATOM 0 HG2 ARG A 12 0.480 -10.745 -4.119 1.00 1.15 H new ATOM 0 HG3 ARG A 12 -0.132 -11.186 -5.701 1.00 1.15 H new ATOM 0 HD2 ARG A 12 2.016 -11.526 -6.598 1.00 1.30 H new ATOM 0 HD3 ARG A 12 2.788 -10.476 -5.426 1.00 1.30 H new ATOM 0 HE ARG A 12 1.718 -13.197 -4.739 1.00 1.59 H new ATOM 0 HH11 ARG A 12 4.177 -10.653 -4.522 1.00 2.14 H new ATOM 0 HH12 ARG A 12 5.170 -11.545 -3.366 1.00 2.14 H new ATOM 0 HH21 ARG A 12 3.056 -14.346 -3.266 1.00 2.82 H new ATOM 0 HH22 ARG A 12 4.544 -13.607 -2.664 1.00 2.82 H new ATOM 201 N ALA A 13 0.938 -5.979 -5.090 1.00 0.41 N ATOM 202 CA ALA A 13 1.132 -4.632 -5.611 1.00 0.47 C ATOM 203 C ALA A 13 2.318 -3.948 -4.934 1.00 0.43 C ATOM 204 O ALA A 13 3.049 -3.178 -5.561 1.00 0.48 O ATOM 205 CB ALA A 13 -0.125 -3.805 -5.428 1.00 0.55 C ATOM 0 H ALA A 13 0.082 -6.106 -4.549 1.00 0.41 H new ATOM 0 HA ALA A 13 1.347 -4.712 -6.677 1.00 0.47 H new ATOM 0 HB1 ALA A 13 0.039 -2.802 -5.823 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -0.951 -4.275 -5.962 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.368 -3.742 -4.367 1.00 0.55 H new ATOM 211 N LEU A 14 2.508 -4.248 -3.665 1.00 0.39 N ATOM 212 CA LEU A 14 3.570 -3.660 -2.878 1.00 0.40 C ATOM 213 C LEU A 14 4.922 -4.252 -3.315 1.00 0.39 C ATOM 214 O LEU A 14 5.875 -3.518 -3.610 1.00 0.46 O ATOM 215 CB LEU A 14 3.311 -3.948 -1.383 1.00 0.44 C ATOM 216 CG LEU A 14 4.062 -3.092 -0.365 1.00 0.43 C ATOM 217 CD1 LEU A 14 3.578 -1.655 -0.416 1.00 0.81 C ATOM 218 CD2 LEU A 14 3.893 -3.651 1.033 1.00 0.70 C ATOM 0 H LEU A 14 1.927 -4.909 -3.150 1.00 0.39 H new ATOM 0 HA LEU A 14 3.596 -2.581 -3.033 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.243 -3.834 -1.197 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.558 -4.993 -1.193 1.00 0.44 H new ATOM 0 HG LEU A 14 5.121 -3.112 -0.621 1.00 0.43 H new ATOM 0 HD11 LEU A 14 4.125 -1.061 0.316 1.00 0.81 H new ATOM 0 HD12 LEU A 14 3.748 -1.249 -1.413 1.00 0.81 H new ATOM 0 HD13 LEU A 14 2.513 -1.622 -0.188 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.436 -3.027 1.743 1.00 0.70 H new ATOM 0 HD22 LEU A 14 2.835 -3.662 1.295 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.287 -4.667 1.069 1.00 0.70 H new ATOM 230 N VAL A 15 4.971 -5.581 -3.401 1.00 0.38 N ATOM 231 CA VAL A 15 6.187 -6.317 -3.759 1.00 0.44 C ATOM 232 C VAL A 15 6.665 -5.960 -5.171 1.00 0.47 C ATOM 233 O VAL A 15 7.873 -5.719 -5.391 1.00 0.54 O ATOM 234 CB VAL A 15 5.976 -7.861 -3.675 1.00 0.51 C ATOM 235 CG1 VAL A 15 7.225 -8.605 -4.102 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.591 -8.291 -2.277 1.00 0.55 C ATOM 0 H VAL A 15 4.166 -6.182 -3.224 1.00 0.38 H new ATOM 0 HA VAL A 15 6.946 -6.021 -3.035 1.00 0.44 H new ATOM 0 HB VAL A 15 5.161 -8.108 -4.355 1.00 0.51 H new ATOM 0 HG11 VAL A 15 7.050 -9.679 -4.034 1.00 0.64 H new ATOM 0 HG12 VAL A 15 7.471 -8.342 -5.131 1.00 0.64 H new ATOM 0 HG13 VAL A 15 8.053 -8.330 -3.449 1.00 0.64 H new ATOM 0 HG21 VAL A 15 5.452 -9.372 -2.254 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.381 -8.012 -1.580 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.662 -7.799 -1.988 1.00 0.55 H new ATOM 246 N GLU A 16 5.745 -5.936 -6.130 1.00 0.48 N ATOM 247 CA GLU A 16 6.109 -5.651 -7.510 1.00 0.58 C ATOM 248 C GLU A 16 6.663 -4.237 -7.669 1.00 0.59 C ATOM 249 O GLU A 16 7.627 -4.030 -8.400 1.00 0.74 O ATOM 250 CB GLU A 16 4.945 -5.895 -8.489 1.00 0.69 C ATOM 251 CG GLU A 16 3.742 -4.980 -8.304 1.00 1.08 C ATOM 252 CD GLU A 16 2.668 -5.235 -9.318 1.00 1.37 C ATOM 253 OE1 GLU A 16 2.771 -4.709 -10.440 1.00 1.75 O ATOM 254 OE2 GLU A 16 1.712 -5.983 -9.024 1.00 1.79 O ATOM 0 H GLU A 16 4.751 -6.109 -5.978 1.00 0.48 H new ATOM 0 HA GLU A 16 6.901 -6.355 -7.767 1.00 0.58 H new ATOM 0 HB2 GLU A 16 5.317 -5.779 -9.507 1.00 0.69 H new ATOM 0 HB3 GLU A 16 4.615 -6.929 -8.386 1.00 0.69 H new ATOM 0 HG2 GLU A 16 3.333 -5.120 -7.303 1.00 1.08 H new ATOM 0 HG3 GLU A 16 4.065 -3.941 -8.374 1.00 1.08 H new ATOM 261 N SER A 17 6.104 -3.301 -6.923 1.00 0.55 N ATOM 262 CA SER A 17 6.468 -1.913 -7.038 1.00 0.62 C ATOM 263 C SER A 17 7.731 -1.595 -6.207 1.00 0.66 C ATOM 264 O SER A 17 8.346 -0.540 -6.374 1.00 0.81 O ATOM 265 CB SER A 17 5.281 -1.048 -6.604 1.00 0.66 C ATOM 266 OG SER A 17 5.471 0.317 -6.922 1.00 1.19 O ATOM 0 H SER A 17 5.386 -3.488 -6.223 1.00 0.55 H new ATOM 0 HA SER A 17 6.711 -1.690 -8.077 1.00 0.62 H new ATOM 0 HB2 SER A 17 4.374 -1.409 -7.088 1.00 0.66 H new ATOM 0 HB3 SER A 17 5.132 -1.152 -5.529 1.00 0.66 H new ATOM 0 HG SER A 17 5.021 0.522 -7.768 1.00 1.19 H new ATOM 272 N ALA A 18 8.134 -2.530 -5.344 1.00 0.59 N ATOM 273 CA ALA A 18 9.328 -2.363 -4.492 1.00 0.69 C ATOM 274 C ALA A 18 10.614 -2.350 -5.317 1.00 0.94 C ATOM 275 O ALA A 18 11.678 -1.960 -4.835 1.00 1.31 O ATOM 276 CB ALA A 18 9.401 -3.479 -3.464 1.00 0.71 C ATOM 0 H ALA A 18 7.651 -3.419 -5.212 1.00 0.59 H new ATOM 0 HA ALA A 18 9.235 -1.401 -3.987 1.00 0.69 H new ATOM 0 HB1 ALA A 18 10.286 -3.344 -2.842 1.00 0.71 H new ATOM 0 HB2 ALA A 18 8.510 -3.455 -2.837 1.00 0.71 H new ATOM 0 HB3 ALA A 18 9.459 -4.440 -3.974 1.00 0.71 H new ATOM 282 N GLY A 19 10.508 -2.785 -6.538 1.00 0.84 N ATOM 283 CA GLY A 19 11.630 -2.841 -7.413 1.00 1.12 C ATOM 284 C GLY A 19 11.172 -3.093 -8.807 1.00 1.09 C ATOM 285 O GLY A 19 10.226 -2.447 -9.272 1.00 1.38 O ATOM 0 H GLY A 19 9.635 -3.111 -6.952 1.00 0.84 H new ATOM 0 HA2 GLY A 19 12.185 -1.904 -7.367 1.00 1.12 H new ATOM 0 HA3 GLY A 19 12.311 -3.631 -7.096 1.00 1.12 H new ATOM 289 N GLU A 20 11.790 -4.035 -9.457 1.00 1.07 N ATOM 290 CA GLU A 20 11.423 -4.393 -10.799 1.00 1.31 C ATOM 291 C GLU A 20 10.774 -5.770 -10.832 1.00 1.32 C ATOM 292 O GLU A 20 11.468 -6.795 -10.950 1.00 1.70 O ATOM 293 CB GLU A 20 12.636 -4.312 -11.746 1.00 1.70 C ATOM 294 CG GLU A 20 12.349 -4.740 -13.183 1.00 2.51 C ATOM 295 CD GLU A 20 11.148 -4.046 -13.764 1.00 3.05 C ATOM 296 OE1 GLU A 20 11.289 -2.895 -14.248 1.00 3.58 O ATOM 297 OE2 GLU A 20 10.063 -4.625 -13.765 1.00 3.30 O ATOM 0 H GLU A 20 12.563 -4.578 -9.073 1.00 1.07 H new ATOM 0 HA GLU A 20 10.686 -3.673 -11.155 1.00 1.31 H new ATOM 0 HB2 GLU A 20 13.007 -3.287 -11.753 1.00 1.70 H new ATOM 0 HB3 GLU A 20 13.435 -4.937 -11.347 1.00 1.70 H new ATOM 0 HG2 GLU A 20 13.221 -4.529 -13.802 1.00 2.51 H new ATOM 0 HG3 GLU A 20 12.191 -5.818 -13.212 1.00 2.51 H new ATOM 304 N THR A 21 9.444 -5.778 -10.684 1.00 1.59 N ATOM 305 CA THR A 21 8.638 -6.992 -10.724 1.00 1.78 C ATOM 306 C THR A 21 9.090 -7.983 -9.630 1.00 1.49 C ATOM 307 O THR A 21 9.922 -8.869 -9.858 1.00 1.79 O ATOM 308 CB THR A 21 8.702 -7.632 -12.125 1.00 2.25 C ATOM 309 OG1 THR A 21 8.389 -6.619 -13.121 1.00 2.61 O ATOM 310 CG2 THR A 21 7.686 -8.759 -12.245 1.00 2.75 C ATOM 0 H THR A 21 8.897 -4.931 -10.532 1.00 1.59 H new ATOM 0 HA THR A 21 7.600 -6.729 -10.522 1.00 1.78 H new ATOM 0 HB THR A 21 9.703 -8.034 -12.282 1.00 2.25 H new ATOM 0 HG1 THR A 21 9.172 -6.048 -13.264 1.00 2.61 H new ATOM 0 HG21 THR A 21 7.746 -9.199 -13.241 1.00 2.75 H new ATOM 0 HG22 THR A 21 7.900 -9.523 -11.498 1.00 2.75 H new ATOM 0 HG23 THR A 21 6.683 -8.364 -12.083 1.00 2.75 H new ATOM 318 N ASP A 22 8.584 -7.740 -8.433 1.00 1.18 N ATOM 319 CA ASP A 22 8.943 -8.477 -7.209 1.00 0.96 C ATOM 320 C ASP A 22 10.295 -8.041 -6.728 1.00 0.88 C ATOM 321 O ASP A 22 11.298 -8.713 -6.936 1.00 1.33 O ATOM 322 CB ASP A 22 8.867 -10.027 -7.312 1.00 1.20 C ATOM 323 CG ASP A 22 7.475 -10.564 -7.463 1.00 1.45 C ATOM 324 OD1 ASP A 22 6.752 -10.706 -6.454 1.00 1.65 O ATOM 325 OD2 ASP A 22 7.058 -10.843 -8.592 1.00 2.09 O ATOM 0 H ASP A 22 7.893 -7.008 -8.269 1.00 1.18 H new ATOM 0 HA ASP A 22 8.174 -8.217 -6.481 1.00 0.96 H new ATOM 0 HB2 ASP A 22 9.465 -10.353 -8.163 1.00 1.20 H new ATOM 0 HB3 ASP A 22 9.318 -10.462 -6.420 1.00 1.20 H new ATOM 330 N GLY A 23 10.330 -6.873 -6.137 1.00 0.62 N ATOM 331 CA GLY A 23 11.577 -6.330 -5.670 1.00 0.64 C ATOM 332 C GLY A 23 11.923 -6.841 -4.299 1.00 0.74 C ATOM 333 O GLY A 23 13.062 -7.181 -4.020 1.00 1.25 O ATOM 0 H GLY A 23 9.514 -6.284 -5.969 1.00 0.62 H new ATOM 0 HA2 GLY A 23 12.373 -6.591 -6.368 1.00 0.64 H new ATOM 0 HA3 GLY A 23 11.516 -5.242 -5.649 1.00 0.64 H new ATOM 337 N THR A 24 10.943 -6.892 -3.443 1.00 0.68 N ATOM 338 CA THR A 24 11.115 -7.343 -2.082 1.00 0.78 C ATOM 339 C THR A 24 9.794 -7.950 -1.626 1.00 0.70 C ATOM 340 O THR A 24 8.833 -7.227 -1.422 1.00 0.94 O ATOM 341 CB THR A 24 11.461 -6.130 -1.170 1.00 1.01 C ATOM 342 OG1 THR A 24 12.602 -5.429 -1.706 1.00 1.78 O ATOM 343 CG2 THR A 24 11.784 -6.590 0.248 1.00 0.96 C ATOM 0 H THR A 24 9.987 -6.619 -3.669 1.00 0.68 H new ATOM 0 HA THR A 24 11.921 -8.074 -2.022 1.00 0.78 H new ATOM 0 HB THR A 24 10.594 -5.470 -1.139 1.00 1.01 H new ATOM 0 HG1 THR A 24 12.816 -4.665 -1.131 1.00 1.78 H new ATOM 0 HG21 THR A 24 12.022 -5.724 0.866 1.00 0.96 H new ATOM 0 HG22 THR A 24 10.922 -7.109 0.667 1.00 0.96 H new ATOM 0 HG23 THR A 24 12.639 -7.266 0.225 1.00 0.96 H new ATOM 351 N ASP A 25 9.706 -9.271 -1.603 1.00 0.63 N ATOM 352 CA ASP A 25 8.473 -9.928 -1.166 1.00 0.57 C ATOM 353 C ASP A 25 8.335 -9.790 0.339 1.00 0.74 C ATOM 354 O ASP A 25 9.245 -10.155 1.093 1.00 1.73 O ATOM 355 CB ASP A 25 8.428 -11.402 -1.582 1.00 0.66 C ATOM 356 CG ASP A 25 7.073 -12.032 -1.310 1.00 1.34 C ATOM 357 OD1 ASP A 25 6.803 -12.411 -0.151 1.00 1.86 O ATOM 358 OD2 ASP A 25 6.261 -12.156 -2.243 1.00 2.00 O ATOM 0 H ASP A 25 10.457 -9.905 -1.876 1.00 0.63 H new ATOM 0 HA ASP A 25 7.633 -9.437 -1.657 1.00 0.57 H new ATOM 0 HB2 ASP A 25 8.659 -11.486 -2.644 1.00 0.66 H new ATOM 0 HB3 ASP A 25 9.198 -11.954 -1.043 1.00 0.66 H new ATOM 363 N LEU A 26 7.219 -9.267 0.778 1.00 0.53 N ATOM 364 CA LEU A 26 7.021 -8.961 2.189 1.00 0.46 C ATOM 365 C LEU A 26 6.354 -10.094 2.960 1.00 0.60 C ATOM 366 O LEU A 26 6.048 -9.937 4.148 1.00 0.86 O ATOM 367 CB LEU A 26 6.219 -7.659 2.382 1.00 0.43 C ATOM 368 CG LEU A 26 6.814 -6.360 1.830 1.00 0.42 C ATOM 369 CD1 LEU A 26 8.296 -6.303 2.076 1.00 0.71 C ATOM 370 CD2 LEU A 26 6.473 -6.145 0.369 1.00 0.79 C ATOM 0 H LEU A 26 6.423 -9.040 0.182 1.00 0.53 H new ATOM 0 HA LEU A 26 8.022 -8.829 2.600 1.00 0.46 H new ATOM 0 HB2 LEU A 26 5.240 -7.799 1.924 1.00 0.43 H new ATOM 0 HB3 LEU A 26 6.055 -7.523 3.451 1.00 0.43 H new ATOM 0 HG LEU A 26 6.354 -5.535 2.373 1.00 0.42 H new ATOM 0 HD11 LEU A 26 8.696 -5.372 1.675 1.00 0.71 H new ATOM 0 HD12 LEU A 26 8.489 -6.349 3.148 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.779 -7.147 1.584 1.00 0.71 H new ATOM 0 HD21 LEU A 26 6.918 -5.211 0.025 1.00 0.79 H new ATOM 0 HD22 LEU A 26 6.865 -6.973 -0.222 1.00 0.79 H new ATOM 0 HD23 LEU A 26 5.390 -6.096 0.251 1.00 0.79 H new ATOM 382 N SER A 27 6.173 -11.226 2.301 1.00 0.69 N ATOM 383 CA SER A 27 5.526 -12.398 2.874 1.00 0.87 C ATOM 384 C SER A 27 4.043 -12.111 3.239 1.00 0.86 C ATOM 385 O SER A 27 3.455 -11.169 2.707 1.00 1.38 O ATOM 386 CB SER A 27 6.353 -12.915 4.051 1.00 1.31 C ATOM 387 OG SER A 27 7.703 -13.155 3.637 1.00 1.77 O ATOM 0 H SER A 27 6.476 -11.360 1.336 1.00 0.69 H new ATOM 0 HA SER A 27 5.488 -13.192 2.128 1.00 0.87 H new ATOM 0 HB2 SER A 27 6.337 -12.188 4.863 1.00 1.31 H new ATOM 0 HB3 SER A 27 5.914 -13.835 4.438 1.00 1.31 H new ATOM 0 HG SER A 27 8.225 -13.484 4.398 1.00 1.77 H new ATOM 393 N GLY A 28 3.443 -12.946 4.079 1.00 0.85 N ATOM 394 CA GLY A 28 2.044 -12.784 4.428 1.00 1.04 C ATOM 395 C GLY A 28 1.786 -11.623 5.370 1.00 0.98 C ATOM 396 O GLY A 28 1.069 -10.683 5.031 1.00 1.37 O ATOM 0 H GLY A 28 3.904 -13.738 4.527 1.00 0.85 H new ATOM 0 HA2 GLY A 28 1.465 -12.637 3.516 1.00 1.04 H new ATOM 0 HA3 GLY A 28 1.684 -13.703 4.890 1.00 1.04 H new ATOM 400 N ASP A 29 2.361 -11.668 6.548 1.00 0.88 N ATOM 401 CA ASP A 29 2.132 -10.606 7.510 1.00 0.85 C ATOM 402 C ASP A 29 3.254 -9.613 7.476 1.00 0.73 C ATOM 403 O ASP A 29 4.337 -9.843 8.014 1.00 0.93 O ATOM 404 CB ASP A 29 1.896 -11.125 8.936 1.00 1.08 C ATOM 405 CG ASP A 29 1.702 -9.993 9.947 1.00 1.69 C ATOM 406 OD1 ASP A 29 0.858 -9.099 9.719 1.00 2.15 O ATOM 407 OD2 ASP A 29 2.400 -9.982 11.001 1.00 2.39 O ATOM 0 H ASP A 29 2.981 -12.413 6.864 1.00 0.88 H new ATOM 0 HA ASP A 29 1.210 -10.107 7.212 1.00 0.85 H new ATOM 0 HB2 ASP A 29 1.017 -11.769 8.944 1.00 1.08 H new ATOM 0 HB3 ASP A 29 2.744 -11.739 9.241 1.00 1.08 H new ATOM 412 N PHE A 30 3.021 -8.552 6.784 1.00 0.56 N ATOM 413 CA PHE A 30 3.981 -7.478 6.652 1.00 0.50 C ATOM 414 C PHE A 30 3.370 -6.177 7.103 1.00 0.41 C ATOM 415 O PHE A 30 3.995 -5.131 7.039 1.00 0.40 O ATOM 416 CB PHE A 30 4.428 -7.360 5.200 1.00 0.50 C ATOM 417 CG PHE A 30 3.290 -7.207 4.211 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.696 -8.318 3.651 1.00 0.50 C ATOM 419 CD2 PHE A 30 2.820 -5.961 3.853 1.00 0.42 C ATOM 420 CE1 PHE A 30 1.658 -8.191 2.764 1.00 0.53 C ATOM 421 CE2 PHE A 30 1.778 -5.828 2.963 1.00 0.45 C ATOM 422 CZ PHE A 30 1.197 -6.944 2.419 1.00 0.50 C ATOM 0 H PHE A 30 2.149 -8.390 6.281 1.00 0.56 H new ATOM 0 HA PHE A 30 4.845 -7.699 7.278 1.00 0.50 H new ATOM 0 HB2 PHE A 30 5.095 -6.503 5.105 1.00 0.50 H new ATOM 0 HB3 PHE A 30 5.007 -8.245 4.937 1.00 0.50 H new ATOM 0 HD1 PHE A 30 3.053 -9.302 3.915 1.00 0.50 H new ATOM 0 HD2 PHE A 30 3.275 -5.078 4.276 1.00 0.42 H new ATOM 0 HE1 PHE A 30 1.203 -9.072 2.336 1.00 0.53 H new ATOM 0 HE2 PHE A 30 1.419 -4.846 2.694 1.00 0.45 H new ATOM 0 HZ PHE A 30 0.379 -6.843 1.721 1.00 0.50 H new ATOM 432 N LEU A 31 2.157 -6.263 7.607 1.00 0.43 N ATOM 433 CA LEU A 31 1.377 -5.085 7.972 1.00 0.44 C ATOM 434 C LEU A 31 1.989 -4.376 9.162 1.00 0.52 C ATOM 435 O LEU A 31 1.798 -3.183 9.350 1.00 0.66 O ATOM 436 CB LEU A 31 -0.091 -5.452 8.300 1.00 0.52 C ATOM 437 CG LEU A 31 -0.973 -6.049 7.175 1.00 0.68 C ATOM 438 CD1 LEU A 31 -0.953 -5.183 5.933 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.615 -7.497 6.855 1.00 1.47 C ATOM 0 H LEU A 31 1.679 -7.148 7.778 1.00 0.43 H new ATOM 0 HA LEU A 31 1.388 -4.420 7.109 1.00 0.44 H new ATOM 0 HB2 LEU A 31 -0.078 -6.165 9.125 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.584 -4.551 8.665 1.00 0.52 H new ATOM 0 HG LEU A 31 -1.995 -6.059 7.555 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.583 -5.633 5.165 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -1.331 -4.190 6.176 1.00 0.88 H new ATOM 0 HD13 LEU A 31 0.069 -5.102 5.562 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -1.264 -7.865 6.060 1.00 1.47 H new ATOM 0 HD22 LEU A 31 0.424 -7.552 6.530 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -0.749 -8.110 7.746 1.00 1.47 H new ATOM 451 N ASP A 32 2.752 -5.123 9.920 1.00 0.60 N ATOM 452 CA ASP A 32 3.345 -4.652 11.158 1.00 0.84 C ATOM 453 C ASP A 32 4.734 -4.044 10.911 1.00 0.71 C ATOM 454 O ASP A 32 5.328 -3.431 11.800 1.00 0.85 O ATOM 455 CB ASP A 32 3.439 -5.840 12.123 1.00 1.20 C ATOM 456 CG ASP A 32 3.695 -5.449 13.555 1.00 1.57 C ATOM 457 OD1 ASP A 32 2.747 -4.944 14.217 1.00 2.05 O ATOM 458 OD2 ASP A 32 4.799 -5.697 14.072 1.00 2.21 O ATOM 0 H ASP A 32 2.985 -6.090 9.696 1.00 0.60 H new ATOM 0 HA ASP A 32 2.723 -3.866 11.587 1.00 0.84 H new ATOM 0 HB2 ASP A 32 2.511 -6.409 12.073 1.00 1.20 H new ATOM 0 HB3 ASP A 32 4.238 -6.503 11.790 1.00 1.20 H new ATOM 463 N LEU A 33 5.224 -4.187 9.692 1.00 0.55 N ATOM 464 CA LEU A 33 6.553 -3.703 9.330 1.00 0.52 C ATOM 465 C LEU A 33 6.470 -2.263 8.849 1.00 0.51 C ATOM 466 O LEU A 33 5.423 -1.818 8.403 1.00 0.77 O ATOM 467 CB LEU A 33 7.166 -4.579 8.229 1.00 0.60 C ATOM 468 CG LEU A 33 7.379 -6.058 8.570 1.00 0.84 C ATOM 469 CD1 LEU A 33 7.913 -6.805 7.359 1.00 1.48 C ATOM 470 CD2 LEU A 33 8.336 -6.208 9.747 1.00 1.44 C ATOM 0 H LEU A 33 4.720 -4.637 8.928 1.00 0.55 H new ATOM 0 HA LEU A 33 7.189 -3.753 10.214 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.524 -4.521 7.350 1.00 0.60 H new ATOM 0 HB3 LEU A 33 8.129 -4.151 7.950 1.00 0.60 H new ATOM 0 HG LEU A 33 6.418 -6.487 8.853 1.00 0.84 H new ATOM 0 HD11 LEU A 33 8.060 -7.854 7.615 1.00 1.48 H new ATOM 0 HD12 LEU A 33 7.198 -6.728 6.540 1.00 1.48 H new ATOM 0 HD13 LEU A 33 8.864 -6.369 7.053 1.00 1.48 H new ATOM 0 HD21 LEU A 33 8.473 -7.266 9.972 1.00 1.44 H new ATOM 0 HD22 LEU A 33 9.298 -5.764 9.492 1.00 1.44 H new ATOM 0 HD23 LEU A 33 7.922 -5.702 10.619 1.00 1.44 H new ATOM 482 N ARG A 34 7.554 -1.542 8.961 1.00 0.35 N ATOM 483 CA ARG A 34 7.594 -0.155 8.521 1.00 0.37 C ATOM 484 C ARG A 34 8.194 -0.067 7.132 1.00 0.37 C ATOM 485 O ARG A 34 9.048 -0.891 6.758 1.00 0.49 O ATOM 486 CB ARG A 34 8.464 0.676 9.448 1.00 0.44 C ATOM 487 CG ARG A 34 8.115 0.585 10.906 1.00 0.53 C ATOM 488 CD ARG A 34 9.092 1.393 11.721 1.00 0.95 C ATOM 489 NE ARG A 34 8.925 1.180 13.152 1.00 1.56 N ATOM 490 CZ ARG A 34 9.454 1.950 14.102 1.00 2.31 C ATOM 491 NH1 ARG A 34 10.106 3.063 13.775 1.00 2.63 N ATOM 492 NH2 ARG A 34 9.314 1.615 15.373 1.00 3.28 N ATOM 0 H ARG A 34 8.430 -1.886 9.354 1.00 0.35 H new ATOM 0 HA ARG A 34 6.572 0.223 8.525 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.502 0.368 9.319 1.00 0.44 H new ATOM 0 HB3 ARG A 34 8.401 1.720 9.140 1.00 0.44 H new ATOM 0 HG2 ARG A 34 7.102 0.952 11.069 1.00 0.53 H new ATOM 0 HG3 ARG A 34 8.133 -0.456 11.229 1.00 0.53 H new ATOM 0 HD2 ARG A 34 10.109 1.128 11.433 1.00 0.95 H new ATOM 0 HD3 ARG A 34 8.962 2.452 11.496 1.00 0.95 H new ATOM 0 HE ARG A 34 8.362 0.383 13.449 1.00 1.56 H new ATOM 0 HH11 ARG A 34 10.202 3.329 12.795 1.00 2.63 H new ATOM 0 HH12 ARG A 34 10.510 3.650 14.504 1.00 2.63 H new ATOM 0 HH21 ARG A 34 8.802 0.769 15.624 1.00 3.28 H new ATOM 0 HH22 ARG A 34 9.718 2.202 16.103 1.00 3.28 H new ATOM 506 N PHE A 35 7.801 0.943 6.388 1.00 0.32 N ATOM 507 CA PHE A 35 8.342 1.171 5.061 1.00 0.35 C ATOM 508 C PHE A 35 9.809 1.594 5.132 1.00 0.46 C ATOM 509 O PHE A 35 10.598 1.277 4.231 1.00 0.53 O ATOM 510 CB PHE A 35 7.509 2.189 4.272 1.00 0.33 C ATOM 511 CG PHE A 35 6.119 1.714 3.942 1.00 0.34 C ATOM 512 CD1 PHE A 35 5.920 0.580 3.182 1.00 0.43 C ATOM 513 CD2 PHE A 35 5.012 2.400 4.408 1.00 0.37 C ATOM 514 CE1 PHE A 35 4.646 0.136 2.889 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.737 1.965 4.122 1.00 0.44 C ATOM 516 CZ PHE A 35 3.563 0.841 3.307 1.00 0.53 C ATOM 0 H PHE A 35 7.103 1.627 6.680 1.00 0.32 H new ATOM 0 HA PHE A 35 8.289 0.225 4.522 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.440 3.112 4.848 1.00 0.33 H new ATOM 0 HB3 PHE A 35 8.030 2.430 3.345 1.00 0.33 H new ATOM 0 HD1 PHE A 35 6.773 0.032 2.811 1.00 0.43 H new ATOM 0 HD2 PHE A 35 5.149 3.290 5.005 1.00 0.37 H new ATOM 0 HE1 PHE A 35 4.510 -0.775 2.325 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.880 2.486 4.523 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.570 0.535 3.011 1.00 0.53 H new ATOM 526 N GLU A 36 10.174 2.284 6.221 1.00 0.59 N ATOM 527 CA GLU A 36 11.565 2.697 6.458 1.00 0.80 C ATOM 528 C GLU A 36 12.488 1.479 6.625 1.00 0.82 C ATOM 529 O GLU A 36 13.687 1.557 6.373 1.00 0.94 O ATOM 530 CB GLU A 36 11.682 3.646 7.683 1.00 1.02 C ATOM 531 CG GLU A 36 11.180 3.064 9.003 1.00 1.13 C ATOM 532 CD GLU A 36 11.343 4.012 10.180 1.00 1.46 C ATOM 533 OE1 GLU A 36 10.550 4.981 10.297 1.00 1.87 O ATOM 534 OE2 GLU A 36 12.234 3.776 11.033 1.00 1.95 O ATOM 0 H GLU A 36 9.524 2.569 6.954 1.00 0.59 H new ATOM 0 HA GLU A 36 11.889 3.251 5.577 1.00 0.80 H new ATOM 0 HB2 GLU A 36 12.727 3.931 7.804 1.00 1.02 H new ATOM 0 HB3 GLU A 36 11.125 4.559 7.471 1.00 1.02 H new ATOM 0 HG2 GLU A 36 10.127 2.803 8.899 1.00 1.13 H new ATOM 0 HG3 GLU A 36 11.719 2.140 9.213 1.00 1.13 H new ATOM 541 N ASP A 37 11.918 0.358 7.040 1.00 0.76 N ATOM 542 CA ASP A 37 12.681 -0.878 7.207 1.00 0.84 C ATOM 543 C ASP A 37 12.868 -1.570 5.893 1.00 0.79 C ATOM 544 O ASP A 37 13.964 -1.976 5.542 1.00 0.97 O ATOM 545 CB ASP A 37 11.997 -1.863 8.164 1.00 0.93 C ATOM 546 CG ASP A 37 12.142 -1.520 9.614 1.00 1.26 C ATOM 547 OD1 ASP A 37 11.340 -0.710 10.124 1.00 1.98 O ATOM 548 OD2 ASP A 37 13.089 -1.998 10.261 1.00 1.31 O ATOM 0 H ASP A 37 10.927 0.275 7.269 1.00 0.76 H new ATOM 0 HA ASP A 37 13.642 -0.583 7.627 1.00 0.84 H new ATOM 0 HB2 ASP A 37 10.936 -1.911 7.919 1.00 0.93 H new ATOM 0 HB3 ASP A 37 12.408 -2.858 7.996 1.00 0.93 H new ATOM 553 N ILE A 38 11.798 -1.679 5.149 1.00 0.62 N ATOM 554 CA ILE A 38 11.804 -2.435 3.905 1.00 0.62 C ATOM 555 C ILE A 38 12.269 -1.628 2.684 1.00 0.63 C ATOM 556 O ILE A 38 12.005 -2.007 1.548 1.00 0.69 O ATOM 557 CB ILE A 38 10.447 -3.141 3.650 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.280 -2.132 3.729 1.00 0.55 C ATOM 559 CG2 ILE A 38 10.261 -4.271 4.657 1.00 0.72 C ATOM 560 CD1 ILE A 38 7.901 -2.738 3.517 1.00 0.65 C ATOM 0 H ILE A 38 10.900 -1.253 5.378 1.00 0.62 H new ATOM 0 HA ILE A 38 12.560 -3.208 4.043 1.00 0.62 H new ATOM 0 HB ILE A 38 10.450 -3.563 2.645 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.303 -1.647 4.705 1.00 0.55 H new ATOM 0 HG13 ILE A 38 9.439 -1.354 2.982 1.00 0.55 H new ATOM 0 HG21 ILE A 38 9.307 -4.766 4.476 1.00 0.72 H new ATOM 0 HG22 ILE A 38 11.071 -4.993 4.548 1.00 0.72 H new ATOM 0 HG23 ILE A 38 10.272 -3.863 5.668 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.145 -1.956 3.590 1.00 0.65 H new ATOM 0 HD12 ILE A 38 7.853 -3.198 2.530 1.00 0.65 H new ATOM 0 HD13 ILE A 38 7.715 -3.495 4.279 1.00 0.65 H new ATOM 572 N GLY A 39 13.036 -0.574 2.947 1.00 0.66 N ATOM 573 CA GLY A 39 13.634 0.247 1.895 1.00 0.76 C ATOM 574 C GLY A 39 12.631 0.899 0.965 1.00 0.64 C ATOM 575 O GLY A 39 12.846 0.963 -0.251 1.00 0.74 O ATOM 0 H GLY A 39 13.261 -0.264 3.892 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.241 1.025 2.359 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.308 -0.374 1.305 1.00 0.76 H new ATOM 579 N TYR A 40 11.545 1.390 1.512 1.00 0.50 N ATOM 580 CA TYR A 40 10.537 2.023 0.711 1.00 0.41 C ATOM 581 C TYR A 40 10.682 3.513 0.642 1.00 0.40 C ATOM 582 O TYR A 40 10.335 4.244 1.583 1.00 0.57 O ATOM 583 CB TYR A 40 9.122 1.653 1.149 1.00 0.43 C ATOM 584 CG TYR A 40 8.581 0.394 0.525 1.00 0.41 C ATOM 585 CD1 TYR A 40 9.307 -0.792 0.571 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.345 0.377 -0.088 1.00 0.65 C ATOM 587 CE1 TYR A 40 8.801 -1.947 0.010 1.00 0.99 C ATOM 588 CE2 TYR A 40 6.838 -0.767 -0.648 1.00 0.97 C ATOM 589 CZ TYR A 40 7.607 -1.921 -0.646 1.00 1.10 C ATOM 590 OH TYR A 40 7.056 -3.058 -1.176 1.00 1.52 O ATOM 0 H TYR A 40 11.341 1.361 2.511 1.00 0.50 H new ATOM 0 HA TYR A 40 10.697 1.632 -0.294 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.109 1.540 2.233 1.00 0.43 H new ATOM 0 HB3 TYR A 40 8.453 2.479 0.907 1.00 0.43 H new ATOM 0 HD1 TYR A 40 10.275 -0.809 1.050 1.00 0.67 H new ATOM 0 HD2 TYR A 40 6.763 1.286 -0.128 1.00 0.65 H new ATOM 0 HE1 TYR A 40 9.352 -2.872 0.091 1.00 0.99 H new ATOM 0 HE2 TYR A 40 5.851 -0.769 -1.086 1.00 0.97 H new ATOM 0 HH TYR A 40 6.691 -2.861 -2.064 1.00 1.52 H new ATOM 600 N ASP A 41 11.228 3.967 -0.447 1.00 0.45 N ATOM 601 CA ASP A 41 11.202 5.375 -0.751 1.00 0.57 C ATOM 602 C ASP A 41 9.796 5.667 -1.218 1.00 0.46 C ATOM 603 O ASP A 41 9.123 4.760 -1.765 1.00 0.44 O ATOM 604 CB ASP A 41 12.202 5.734 -1.862 1.00 0.78 C ATOM 605 CG ASP A 41 12.201 7.221 -2.200 1.00 1.35 C ATOM 606 OD1 ASP A 41 12.954 7.995 -1.573 1.00 1.88 O ATOM 607 OD2 ASP A 41 11.438 7.637 -3.089 1.00 2.04 O ATOM 0 H ASP A 41 11.698 3.387 -1.142 1.00 0.45 H new ATOM 0 HA ASP A 41 11.482 5.962 0.124 1.00 0.57 H new ATOM 0 HB2 ASP A 41 13.204 5.437 -1.552 1.00 0.78 H new ATOM 0 HB3 ASP A 41 11.963 5.162 -2.759 1.00 0.78 H new ATOM 612 N SER A 42 9.334 6.870 -1.006 1.00 0.46 N ATOM 613 CA SER A 42 8.004 7.269 -1.391 1.00 0.47 C ATOM 614 C SER A 42 7.726 7.023 -2.869 1.00 0.45 C ATOM 615 O SER A 42 6.606 6.769 -3.214 1.00 0.49 O ATOM 616 CB SER A 42 7.803 8.706 -1.043 1.00 0.66 C ATOM 617 OG SER A 42 8.997 9.411 -1.434 1.00 1.03 O ATOM 0 H SER A 42 9.875 7.609 -0.557 1.00 0.46 H new ATOM 0 HA SER A 42 7.293 6.653 -0.840 1.00 0.47 H new ATOM 0 HB2 SER A 42 6.932 9.109 -1.560 1.00 0.66 H new ATOM 0 HB3 SER A 42 7.621 8.821 0.026 1.00 0.66 H new ATOM 622 N LEU A 43 8.764 7.067 -3.720 1.00 0.51 N ATOM 623 CA LEU A 43 8.623 6.788 -5.162 1.00 0.63 C ATOM 624 C LEU A 43 7.877 5.457 -5.340 1.00 0.56 C ATOM 625 O LEU A 43 6.804 5.410 -5.941 1.00 0.61 O ATOM 626 CB LEU A 43 10.038 6.713 -5.810 1.00 0.82 C ATOM 627 CG LEU A 43 10.175 6.705 -7.364 1.00 1.11 C ATOM 628 CD1 LEU A 43 11.638 6.764 -7.740 1.00 1.63 C ATOM 629 CD2 LEU A 43 9.551 5.474 -8.017 1.00 1.86 C ATOM 0 H LEU A 43 9.716 7.294 -3.434 1.00 0.51 H new ATOM 0 HA LEU A 43 8.056 7.581 -5.649 1.00 0.63 H new ATOM 0 HB2 LEU A 43 10.613 7.560 -5.436 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.521 5.810 -5.436 1.00 0.82 H new ATOM 0 HG LEU A 43 9.635 7.578 -7.730 1.00 1.11 H new ATOM 0 HD11 LEU A 43 11.735 6.758 -8.826 1.00 1.63 H new ATOM 0 HD12 LEU A 43 12.080 7.677 -7.341 1.00 1.63 H new ATOM 0 HD13 LEU A 43 12.155 5.899 -7.325 1.00 1.63 H new ATOM 0 HD21 LEU A 43 9.681 5.530 -9.098 1.00 1.86 H new ATOM 0 HD22 LEU A 43 10.039 4.575 -7.639 1.00 1.86 H new ATOM 0 HD23 LEU A 43 8.488 5.436 -7.781 1.00 1.86 H new ATOM 641 N ALA A 44 8.417 4.407 -4.735 1.00 0.50 N ATOM 642 CA ALA A 44 7.851 3.072 -4.841 1.00 0.48 C ATOM 643 C ALA A 44 6.523 2.990 -4.101 1.00 0.41 C ATOM 644 O ALA A 44 5.581 2.347 -4.555 1.00 0.47 O ATOM 645 CB ALA A 44 8.829 2.036 -4.298 1.00 0.51 C ATOM 0 H ALA A 44 9.257 4.458 -4.159 1.00 0.50 H new ATOM 0 HA ALA A 44 7.669 2.859 -5.894 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.391 1.042 -4.384 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.756 2.075 -4.871 1.00 0.51 H new ATOM 0 HB3 ALA A 44 9.041 2.250 -3.250 1.00 0.51 H new ATOM 651 N LEU A 45 6.445 3.689 -2.988 1.00 0.34 N ATOM 652 CA LEU A 45 5.252 3.696 -2.157 1.00 0.31 C ATOM 653 C LEU A 45 4.058 4.339 -2.892 1.00 0.32 C ATOM 654 O LEU A 45 2.950 3.799 -2.891 1.00 0.34 O ATOM 655 CB LEU A 45 5.551 4.411 -0.832 1.00 0.29 C ATOM 656 CG LEU A 45 4.423 4.452 0.194 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.963 3.046 0.528 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.891 5.162 1.452 1.00 0.86 C ATOM 0 H LEU A 45 7.204 4.269 -2.631 1.00 0.34 H new ATOM 0 HA LEU A 45 4.969 2.666 -1.940 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.413 3.928 -0.371 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.844 5.437 -1.057 1.00 0.29 H new ATOM 0 HG LEU A 45 3.583 5.001 -0.231 1.00 0.33 H new ATOM 0 HD11 LEU A 45 3.158 3.091 1.261 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.603 2.556 -0.377 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.797 2.478 0.940 1.00 0.86 H new ATOM 0 HD21 LEU A 45 4.079 5.187 2.179 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.742 4.628 1.876 1.00 0.86 H new ATOM 0 HD23 LEU A 45 5.188 6.181 1.205 1.00 0.86 H new ATOM 670 N MET A 46 4.310 5.454 -3.552 1.00 0.35 N ATOM 671 CA MET A 46 3.283 6.179 -4.310 1.00 0.39 C ATOM 672 C MET A 46 2.894 5.381 -5.524 1.00 0.41 C ATOM 673 O MET A 46 1.736 5.351 -5.917 1.00 0.46 O ATOM 674 CB MET A 46 3.804 7.532 -4.787 1.00 0.46 C ATOM 675 CG MET A 46 4.251 8.462 -3.693 1.00 0.50 C ATOM 676 SD MET A 46 2.933 8.991 -2.600 1.00 0.85 S ATOM 677 CE MET A 46 3.871 9.995 -1.454 1.00 1.73 C ATOM 0 H MET A 46 5.231 5.891 -3.583 1.00 0.35 H new ATOM 0 HA MET A 46 2.428 6.330 -3.651 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.641 7.364 -5.465 1.00 0.46 H new ATOM 0 HB3 MET A 46 3.020 8.024 -5.364 1.00 0.46 H new ATOM 0 HG2 MET A 46 5.022 7.967 -3.102 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.710 9.342 -4.144 1.00 0.50 H new ATOM 0 HE1 MET A 46 3.918 9.495 -0.486 1.00 1.73 H new ATOM 0 HE2 MET A 46 4.881 10.138 -1.838 1.00 1.73 H new ATOM 0 HE3 MET A 46 3.386 10.964 -1.339 1.00 1.73 H new ATOM 687 N GLU A 47 3.877 4.733 -6.104 1.00 0.40 N ATOM 688 CA GLU A 47 3.701 3.918 -7.282 1.00 0.44 C ATOM 689 C GLU A 47 2.774 2.731 -6.917 1.00 0.42 C ATOM 690 O GLU A 47 1.879 2.360 -7.686 1.00 0.50 O ATOM 691 CB GLU A 47 5.091 3.463 -7.721 1.00 0.49 C ATOM 692 CG GLU A 47 5.289 3.157 -9.210 1.00 0.71 C ATOM 693 CD GLU A 47 4.441 2.041 -9.762 1.00 0.88 C ATOM 694 OE1 GLU A 47 4.534 0.907 -9.253 1.00 1.63 O ATOM 695 OE2 GLU A 47 3.617 2.288 -10.675 1.00 1.43 O ATOM 0 H GLU A 47 4.838 4.758 -5.764 1.00 0.40 H new ATOM 0 HA GLU A 47 3.233 4.456 -8.106 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.805 4.236 -7.437 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.348 2.568 -7.155 1.00 0.49 H new ATOM 0 HG2 GLU A 47 5.082 4.063 -9.780 1.00 0.71 H new ATOM 0 HG3 GLU A 47 6.337 2.909 -9.376 1.00 0.71 H new ATOM 702 N THR A 48 2.980 2.184 -5.729 1.00 0.38 N ATOM 703 CA THR A 48 2.131 1.141 -5.192 1.00 0.38 C ATOM 704 C THR A 48 0.708 1.702 -4.972 1.00 0.37 C ATOM 705 O THR A 48 -0.266 1.188 -5.543 1.00 0.41 O ATOM 706 CB THR A 48 2.684 0.637 -3.833 1.00 0.39 C ATOM 707 OG1 THR A 48 4.029 0.161 -3.987 1.00 0.47 O ATOM 708 CG2 THR A 48 1.815 -0.490 -3.290 1.00 0.42 C ATOM 0 H THR A 48 3.745 2.455 -5.111 1.00 0.38 H new ATOM 0 HA THR A 48 2.107 0.312 -5.900 1.00 0.38 H new ATOM 0 HB THR A 48 2.672 1.472 -3.132 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.623 0.916 -4.178 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.217 -0.832 -2.336 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.797 -0.128 -3.146 1.00 0.42 H new ATOM 0 HG23 THR A 48 1.808 -1.318 -3.999 1.00 0.42 H new ATOM 716 N ALA A 49 0.620 2.760 -4.154 1.00 0.35 N ATOM 717 CA ALA A 49 -0.644 3.397 -3.783 1.00 0.38 C ATOM 718 C ALA A 49 -1.494 3.750 -4.998 1.00 0.40 C ATOM 719 O ALA A 49 -2.626 3.284 -5.106 1.00 0.42 O ATOM 720 CB ALA A 49 -0.388 4.637 -2.934 1.00 0.42 C ATOM 0 H ALA A 49 1.436 3.200 -3.728 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.208 2.672 -3.196 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.339 5.098 -2.667 1.00 0.42 H new ATOM 0 HB2 ALA A 49 0.145 4.353 -2.027 1.00 0.42 H new ATOM 0 HB3 ALA A 49 0.214 5.348 -3.500 1.00 0.42 H new ATOM 726 N ALA A 50 -0.911 4.505 -5.940 1.00 0.43 N ATOM 727 CA ALA A 50 -1.614 4.979 -7.146 1.00 0.48 C ATOM 728 C ALA A 50 -2.273 3.835 -7.910 1.00 0.47 C ATOM 729 O ALA A 50 -3.398 3.960 -8.372 1.00 0.51 O ATOM 730 CB ALA A 50 -0.656 5.736 -8.057 1.00 0.58 C ATOM 0 H ALA A 50 0.062 4.806 -5.889 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.405 5.653 -6.816 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.191 6.079 -8.943 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.249 6.595 -7.524 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.158 5.076 -8.358 1.00 0.58 H new ATOM 736 N ARG A 51 -1.575 2.717 -7.992 1.00 0.46 N ATOM 737 CA ARG A 51 -2.073 1.518 -8.662 1.00 0.51 C ATOM 738 C ARG A 51 -3.360 1.019 -8.008 1.00 0.49 C ATOM 739 O ARG A 51 -4.368 0.781 -8.683 1.00 0.62 O ATOM 740 CB ARG A 51 -0.986 0.439 -8.627 1.00 0.57 C ATOM 741 CG ARG A 51 -1.439 -0.975 -8.966 1.00 0.79 C ATOM 742 CD ARG A 51 -0.255 -1.922 -9.004 1.00 0.80 C ATOM 743 NE ARG A 51 0.575 -1.694 -10.188 1.00 1.38 N ATOM 744 CZ ARG A 51 1.760 -1.072 -10.235 1.00 1.81 C ATOM 745 NH1 ARG A 51 2.342 -0.602 -9.127 1.00 1.82 N ATOM 746 NH2 ARG A 51 2.362 -0.945 -11.404 1.00 2.77 N ATOM 0 H ARG A 51 -0.641 2.609 -7.595 1.00 0.46 H new ATOM 0 HA ARG A 51 -2.310 1.758 -9.699 1.00 0.51 H new ATOM 0 HB2 ARG A 51 -0.197 0.723 -9.323 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -0.544 0.429 -7.631 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -2.162 -1.318 -8.226 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -1.945 -0.979 -9.931 1.00 0.79 H new ATOM 0 HD2 ARG A 51 0.347 -1.790 -8.105 1.00 0.80 H new ATOM 0 HD3 ARG A 51 -0.611 -2.952 -9.001 1.00 0.80 H new ATOM 0 HE ARG A 51 0.211 -2.047 -11.073 1.00 1.38 H new ATOM 0 HH11 ARG A 51 1.883 -0.714 -8.223 1.00 1.82 H new ATOM 0 HH12 ARG A 51 3.245 -0.131 -9.186 1.00 1.82 H new ATOM 0 HH21 ARG A 51 1.924 -1.317 -12.246 1.00 2.77 H new ATOM 0 HH22 ARG A 51 3.265 -0.475 -11.464 1.00 2.77 H new ATOM 760 N LEU A 52 -3.333 0.912 -6.700 1.00 0.41 N ATOM 761 CA LEU A 52 -4.468 0.414 -5.949 1.00 0.40 C ATOM 762 C LEU A 52 -5.605 1.412 -5.973 1.00 0.37 C ATOM 763 O LEU A 52 -6.772 1.046 -6.181 1.00 0.41 O ATOM 764 CB LEU A 52 -4.055 0.096 -4.514 1.00 0.39 C ATOM 765 CG LEU A 52 -3.005 -1.003 -4.362 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.651 -1.213 -2.899 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.502 -2.299 -4.988 1.00 0.56 C ATOM 0 H LEU A 52 -2.529 1.166 -6.126 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.818 -0.506 -6.418 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.672 1.007 -4.054 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -4.944 -0.194 -3.954 1.00 0.39 H new ATOM 0 HG LEU A 52 -2.101 -0.691 -4.885 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -1.902 -2.000 -2.815 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.252 -0.287 -2.485 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.545 -1.503 -2.346 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.744 -3.073 -4.872 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.420 -2.614 -4.492 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.698 -2.139 -6.048 1.00 0.56 H new ATOM 779 N GLU A 53 -5.259 2.671 -5.800 1.00 0.37 N ATOM 780 CA GLU A 53 -6.224 3.735 -5.803 1.00 0.38 C ATOM 781 C GLU A 53 -6.947 3.825 -7.126 1.00 0.40 C ATOM 782 O GLU A 53 -8.173 3.831 -7.164 1.00 0.44 O ATOM 783 CB GLU A 53 -5.587 5.074 -5.548 1.00 0.46 C ATOM 784 CG GLU A 53 -4.884 5.254 -4.235 1.00 0.64 C ATOM 785 CD GLU A 53 -4.280 6.622 -4.183 1.00 1.43 C ATOM 786 OE1 GLU A 53 -5.037 7.604 -4.059 1.00 1.52 O ATOM 787 OE2 GLU A 53 -3.065 6.757 -4.361 1.00 2.19 O ATOM 0 H GLU A 53 -4.298 2.979 -5.654 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.925 3.498 -5.002 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -4.869 5.265 -6.346 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.361 5.838 -5.626 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -5.586 5.122 -3.412 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -4.109 4.497 -4.117 1.00 0.64 H new ATOM 794 N SER A 54 -6.187 3.868 -8.199 1.00 0.44 N ATOM 795 CA SER A 54 -6.726 4.084 -9.514 1.00 0.51 C ATOM 796 C SER A 54 -7.553 2.883 -9.986 1.00 0.51 C ATOM 797 O SER A 54 -8.540 3.058 -10.704 1.00 0.58 O ATOM 798 CB SER A 54 -5.592 4.416 -10.505 1.00 0.61 C ATOM 799 OG SER A 54 -6.091 4.960 -11.719 1.00 1.18 O ATOM 0 H SER A 54 -5.174 3.753 -8.178 1.00 0.44 H new ATOM 0 HA SER A 54 -7.403 4.937 -9.472 1.00 0.51 H new ATOM 0 HB2 SER A 54 -4.904 5.126 -10.045 1.00 0.61 H new ATOM 0 HB3 SER A 54 -5.021 3.512 -10.720 1.00 0.61 H new ATOM 0 HG SER A 54 -5.343 5.159 -12.320 1.00 1.18 H new ATOM 805 N ARG A 55 -7.184 1.675 -9.552 1.00 0.49 N ATOM 806 CA ARG A 55 -7.918 0.478 -9.954 1.00 0.53 C ATOM 807 C ARG A 55 -9.352 0.507 -9.398 1.00 0.54 C ATOM 808 O ARG A 55 -10.295 0.127 -10.074 1.00 0.67 O ATOM 809 CB ARG A 55 -7.216 -0.807 -9.466 1.00 0.60 C ATOM 810 CG ARG A 55 -7.867 -2.092 -9.992 1.00 0.76 C ATOM 811 CD ARG A 55 -7.398 -3.338 -9.248 1.00 0.93 C ATOM 812 NE ARG A 55 -5.960 -3.593 -9.353 1.00 1.46 N ATOM 813 CZ ARG A 55 -5.206 -4.112 -8.364 1.00 2.05 C ATOM 814 NH1 ARG A 55 -5.732 -4.279 -7.139 1.00 2.15 N ATOM 815 NH2 ARG A 55 -3.939 -4.451 -8.601 1.00 2.93 N ATOM 0 H ARG A 55 -6.393 1.503 -8.931 1.00 0.49 H new ATOM 0 HA ARG A 55 -7.947 0.471 -11.044 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -6.172 -0.783 -9.778 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -7.223 -0.825 -8.376 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -8.950 -2.008 -9.904 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -7.641 -2.201 -11.053 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -7.663 -3.240 -8.195 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -7.938 -4.203 -9.633 1.00 0.93 H new ATOM 0 HE ARG A 55 -5.498 -3.363 -10.233 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -6.700 -4.013 -6.959 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -5.163 -4.672 -6.389 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -3.541 -4.318 -9.530 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -3.368 -4.844 -7.853 1.00 2.93 H new ATOM 829 N TYR A 56 -9.501 0.978 -8.175 1.00 0.51 N ATOM 830 CA TYR A 56 -10.803 0.951 -7.506 1.00 0.59 C ATOM 831 C TYR A 56 -11.510 2.298 -7.517 1.00 0.64 C ATOM 832 O TYR A 56 -12.725 2.378 -7.306 1.00 0.81 O ATOM 833 CB TYR A 56 -10.657 0.425 -6.080 1.00 0.66 C ATOM 834 CG TYR A 56 -10.220 -1.018 -6.026 1.00 0.71 C ATOM 835 CD1 TYR A 56 -8.877 -1.353 -6.069 1.00 0.71 C ATOM 836 CD2 TYR A 56 -11.145 -2.039 -5.906 1.00 0.89 C ATOM 837 CE1 TYR A 56 -8.471 -2.667 -5.991 1.00 0.82 C ATOM 838 CE2 TYR A 56 -10.752 -3.347 -5.818 1.00 0.99 C ATOM 839 CZ TYR A 56 -9.427 -3.670 -5.998 1.00 0.95 C ATOM 840 OH TYR A 56 -9.014 -4.975 -5.763 1.00 1.09 O ATOM 0 H TYR A 56 -8.747 1.383 -7.621 1.00 0.51 H new ATOM 0 HA TYR A 56 -11.435 0.271 -8.077 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -9.932 1.039 -5.545 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -11.609 0.530 -5.560 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -8.137 -0.572 -6.165 1.00 0.71 H new ATOM 0 HD2 TYR A 56 -12.198 -1.800 -5.881 1.00 0.89 H new ATOM 0 HE1 TYR A 56 -7.421 -2.912 -5.925 1.00 0.82 H new ATOM 0 HE2 TYR A 56 -11.477 -4.120 -5.609 1.00 0.99 H new ATOM 0 HH TYR A 56 -9.789 -5.574 -5.796 1.00 1.09 H new ATOM 850 N GLY A 57 -10.767 3.342 -7.751 1.00 0.59 N ATOM 851 CA GLY A 57 -11.342 4.660 -7.788 1.00 0.67 C ATOM 852 C GLY A 57 -11.386 5.299 -6.417 1.00 0.66 C ATOM 853 O GLY A 57 -12.414 5.837 -6.004 1.00 0.88 O ATOM 0 H GLY A 57 -9.762 3.308 -7.919 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -10.762 5.290 -8.463 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.352 4.603 -8.194 1.00 0.67 H new ATOM 857 N VAL A 58 -10.290 5.208 -5.692 1.00 0.49 N ATOM 858 CA VAL A 58 -10.190 5.831 -4.378 1.00 0.47 C ATOM 859 C VAL A 58 -9.160 6.940 -4.428 1.00 0.44 C ATOM 860 O VAL A 58 -8.538 7.145 -5.483 1.00 0.46 O ATOM 861 CB VAL A 58 -9.906 4.838 -3.207 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.959 3.764 -3.166 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.539 4.205 -3.310 1.00 0.64 C ATOM 0 H VAL A 58 -9.451 4.708 -5.987 1.00 0.49 H new ATOM 0 HA VAL A 58 -11.174 6.241 -4.149 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.934 5.418 -2.284 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -10.748 3.079 -2.345 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.938 4.220 -3.016 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.955 3.214 -4.107 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -8.390 3.523 -2.473 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -8.464 3.652 -4.246 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.775 4.982 -3.285 1.00 0.64 H new ATOM 873 N SER A 59 -8.980 7.672 -3.354 1.00 0.46 N ATOM 874 CA SER A 59 -8.050 8.779 -3.357 1.00 0.54 C ATOM 875 C SER A 59 -7.384 8.995 -1.976 1.00 0.51 C ATOM 876 O SER A 59 -8.027 9.430 -1.014 1.00 0.66 O ATOM 877 CB SER A 59 -8.782 10.049 -3.810 1.00 0.73 C ATOM 878 OG SER A 59 -9.410 9.854 -5.082 1.00 1.33 O ATOM 0 H SER A 59 -9.463 7.523 -2.468 1.00 0.46 H new ATOM 0 HA SER A 59 -7.246 8.544 -4.054 1.00 0.54 H new ATOM 0 HB2 SER A 59 -9.532 10.325 -3.069 1.00 0.73 H new ATOM 0 HB3 SER A 59 -8.076 10.877 -3.872 1.00 0.73 H new ATOM 0 HG SER A 59 -9.871 10.677 -5.349 1.00 1.33 H new ATOM 884 N ILE A 60 -6.118 8.655 -1.897 1.00 0.47 N ATOM 885 CA ILE A 60 -5.289 8.871 -0.721 1.00 0.44 C ATOM 886 C ILE A 60 -4.267 9.949 -1.071 1.00 0.35 C ATOM 887 O ILE A 60 -3.389 9.717 -1.907 1.00 0.37 O ATOM 888 CB ILE A 60 -4.554 7.549 -0.286 1.00 0.52 C ATOM 889 CG1 ILE A 60 -5.602 6.497 0.111 1.00 0.73 C ATOM 890 CG2 ILE A 60 -3.536 7.791 0.868 1.00 0.50 C ATOM 891 CD1 ILE A 60 -5.032 5.157 0.494 1.00 0.61 C ATOM 0 H ILE A 60 -5.618 8.209 -2.666 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.913 9.181 0.117 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.973 7.184 -1.133 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -6.185 6.882 0.948 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -6.292 6.359 -0.721 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -3.055 6.849 1.132 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.780 8.506 0.542 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -4.060 8.188 1.738 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -5.843 4.479 0.759 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -4.474 4.745 -0.347 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -4.365 5.276 1.348 1.00 0.61 H new ATOM 903 N PRO A 61 -4.407 11.163 -0.492 1.00 0.38 N ATOM 904 CA PRO A 61 -3.501 12.292 -0.762 1.00 0.40 C ATOM 905 C PRO A 61 -2.039 11.901 -0.573 1.00 0.34 C ATOM 906 O PRO A 61 -1.712 11.208 0.389 1.00 0.30 O ATOM 907 CB PRO A 61 -3.911 13.332 0.287 1.00 0.52 C ATOM 908 CG PRO A 61 -5.336 13.021 0.579 1.00 0.57 C ATOM 909 CD PRO A 61 -5.464 11.530 0.473 1.00 0.50 C ATOM 0 HA PRO A 61 -3.580 12.649 -1.789 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.296 13.256 1.184 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -3.796 14.347 -0.093 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.615 13.367 1.574 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -5.997 13.521 -0.129 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -5.314 11.044 1.437 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.452 11.236 0.118 1.00 0.50 H new ATOM 917 N ASP A 62 -1.173 12.341 -1.483 1.00 0.43 N ATOM 918 CA ASP A 62 0.274 12.012 -1.446 1.00 0.48 C ATOM 919 C ASP A 62 0.917 12.395 -0.109 1.00 0.43 C ATOM 920 O ASP A 62 1.826 11.715 0.360 1.00 0.47 O ATOM 921 CB ASP A 62 1.059 12.638 -2.627 1.00 0.71 C ATOM 922 CG ASP A 62 1.111 14.153 -2.608 1.00 1.29 C ATOM 923 OD1 ASP A 62 0.211 14.805 -3.159 1.00 1.64 O ATOM 924 OD2 ASP A 62 2.072 14.721 -2.025 1.00 2.10 O ATOM 0 H ASP A 62 -1.440 12.934 -2.269 1.00 0.43 H new ATOM 0 HA ASP A 62 0.334 10.929 -1.552 1.00 0.48 H new ATOM 0 HB2 ASP A 62 2.078 12.251 -2.617 1.00 0.71 H new ATOM 0 HB3 ASP A 62 0.604 12.313 -3.563 1.00 0.71 H new ATOM 929 N ASP A 63 0.404 13.447 0.521 1.00 0.46 N ATOM 930 CA ASP A 63 0.884 13.879 1.845 1.00 0.55 C ATOM 931 C ASP A 63 0.642 12.779 2.882 1.00 0.46 C ATOM 932 O ASP A 63 1.474 12.520 3.747 1.00 0.52 O ATOM 933 CB ASP A 63 0.161 15.161 2.282 1.00 0.78 C ATOM 934 CG ASP A 63 0.600 15.660 3.650 1.00 1.38 C ATOM 935 OD1 ASP A 63 0.030 15.219 4.671 1.00 2.18 O ATOM 936 OD2 ASP A 63 1.538 16.477 3.731 1.00 1.57 O ATOM 0 H ASP A 63 -0.347 14.023 0.141 1.00 0.46 H new ATOM 0 HA ASP A 63 1.954 14.077 1.774 1.00 0.55 H new ATOM 0 HB2 ASP A 63 0.341 15.942 1.543 1.00 0.78 H new ATOM 0 HB3 ASP A 63 -0.913 14.977 2.297 1.00 0.78 H new ATOM 941 N VAL A 64 -0.481 12.103 2.738 1.00 0.42 N ATOM 942 CA VAL A 64 -0.888 11.040 3.648 1.00 0.43 C ATOM 943 C VAL A 64 -0.256 9.719 3.199 1.00 0.38 C ATOM 944 O VAL A 64 0.148 8.894 4.018 1.00 0.47 O ATOM 945 CB VAL A 64 -2.437 10.897 3.678 1.00 0.51 C ATOM 946 CG1 VAL A 64 -2.881 9.852 4.690 1.00 0.60 C ATOM 947 CG2 VAL A 64 -3.088 12.233 3.980 1.00 0.58 C ATOM 0 H VAL A 64 -1.144 12.274 1.982 1.00 0.42 H new ATOM 0 HA VAL A 64 -0.548 11.292 4.653 1.00 0.43 H new ATOM 0 HB VAL A 64 -2.757 10.563 2.691 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -3.969 9.779 4.684 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -2.451 8.886 4.428 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -2.542 10.142 5.685 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.171 12.114 3.997 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -2.747 12.593 4.951 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -2.814 12.954 3.209 1.00 0.58 H new ATOM 957 N ALA A 65 -0.157 9.542 1.893 1.00 0.31 N ATOM 958 CA ALA A 65 0.457 8.358 1.299 1.00 0.35 C ATOM 959 C ALA A 65 1.931 8.263 1.678 1.00 0.43 C ATOM 960 O ALA A 65 2.466 7.194 1.812 1.00 0.53 O ATOM 961 CB ALA A 65 0.303 8.371 -0.211 1.00 0.40 C ATOM 0 H ALA A 65 -0.500 10.216 1.208 1.00 0.31 H new ATOM 0 HA ALA A 65 -0.058 7.481 1.692 1.00 0.35 H new ATOM 0 HB1 ALA A 65 0.768 7.479 -0.632 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.756 8.384 -0.469 1.00 0.40 H new ATOM 0 HB3 ALA A 65 0.786 9.259 -0.618 1.00 0.40 H new ATOM 967 N GLY A 66 2.568 9.399 1.854 1.00 0.48 N ATOM 968 CA GLY A 66 3.943 9.407 2.298 1.00 0.61 C ATOM 969 C GLY A 66 4.036 9.511 3.810 1.00 0.63 C ATOM 970 O GLY A 66 5.119 9.617 4.374 1.00 0.88 O ATOM 0 H GLY A 66 2.160 10.321 1.698 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.440 8.497 1.963 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.470 10.245 1.841 1.00 0.61 H new ATOM 974 N ARG A 67 2.892 9.468 4.465 1.00 0.56 N ATOM 975 CA ARG A 67 2.820 9.572 5.910 1.00 0.63 C ATOM 976 C ARG A 67 2.562 8.193 6.530 1.00 0.51 C ATOM 977 O ARG A 67 2.909 7.956 7.694 1.00 0.69 O ATOM 978 CB ARG A 67 1.718 10.571 6.310 1.00 0.84 C ATOM 979 CG ARG A 67 1.593 10.850 7.799 1.00 1.49 C ATOM 980 CD ARG A 67 2.863 11.456 8.374 1.00 2.24 C ATOM 981 NE ARG A 67 2.724 11.738 9.809 1.00 2.85 N ATOM 982 CZ ARG A 67 3.742 11.976 10.656 1.00 3.81 C ATOM 983 NH1 ARG A 67 4.996 11.952 10.229 1.00 4.32 N ATOM 984 NH2 ARG A 67 3.489 12.236 11.931 1.00 4.63 N ATOM 0 H ARG A 67 1.985 9.360 4.010 1.00 0.56 H new ATOM 0 HA ARG A 67 3.773 9.940 6.290 1.00 0.63 H new ATOM 0 HB2 ARG A 67 1.904 11.514 5.796 1.00 0.84 H new ATOM 0 HB3 ARG A 67 0.762 10.194 5.948 1.00 0.84 H new ATOM 0 HG2 ARG A 67 0.757 11.528 7.972 1.00 1.49 H new ATOM 0 HG3 ARG A 67 1.364 9.922 8.324 1.00 1.49 H new ATOM 0 HD2 ARG A 67 3.697 10.773 8.216 1.00 2.24 H new ATOM 0 HD3 ARG A 67 3.101 12.378 7.843 1.00 2.24 H new ATOM 0 HE ARG A 67 1.780 11.755 10.194 1.00 2.85 H new ATOM 0 HH11 ARG A 67 5.197 11.752 9.249 1.00 4.32 H new ATOM 0 HH12 ARG A 67 5.760 12.134 10.880 1.00 4.32 H new ATOM 0 HH21 ARG A 67 2.526 12.255 12.266 1.00 4.63 H new ATOM 0 HH22 ARG A 67 4.257 12.417 12.577 1.00 4.63 H new ATOM 998 N VAL A 68 1.940 7.300 5.755 1.00 0.39 N ATOM 999 CA VAL A 68 1.675 5.932 6.201 1.00 0.37 C ATOM 1000 C VAL A 68 2.986 5.187 6.453 1.00 0.38 C ATOM 1001 O VAL A 68 3.845 5.093 5.573 1.00 0.58 O ATOM 1002 CB VAL A 68 0.730 5.143 5.219 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.666 5.715 5.294 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.208 5.175 3.761 1.00 0.42 C ATOM 0 H VAL A 68 1.610 7.503 4.811 1.00 0.39 H new ATOM 0 HA VAL A 68 1.133 5.998 7.144 1.00 0.37 H new ATOM 0 HB VAL A 68 0.745 4.101 5.539 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.320 5.169 4.614 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -1.043 5.623 6.313 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.644 6.767 5.009 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.513 4.613 3.138 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.252 6.208 3.415 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.199 4.727 3.693 1.00 0.42 H new ATOM 1014 N ASP A 69 3.162 4.741 7.684 1.00 0.43 N ATOM 1015 CA ASP A 69 4.402 4.101 8.113 1.00 0.52 C ATOM 1016 C ASP A 69 4.362 2.618 7.887 1.00 0.35 C ATOM 1017 O ASP A 69 5.363 2.005 7.518 1.00 0.33 O ATOM 1018 CB ASP A 69 4.678 4.360 9.600 1.00 0.81 C ATOM 1019 CG ASP A 69 4.952 5.803 9.926 1.00 1.27 C ATOM 1020 OD1 ASP A 69 6.085 6.274 9.711 1.00 1.49 O ATOM 1021 OD2 ASP A 69 4.014 6.513 10.377 1.00 2.03 O ATOM 0 H ASP A 69 2.455 4.810 8.416 1.00 0.43 H new ATOM 0 HA ASP A 69 5.200 4.538 7.512 1.00 0.52 H new ATOM 0 HB2 ASP A 69 3.821 4.022 10.183 1.00 0.81 H new ATOM 0 HB3 ASP A 69 5.532 3.759 9.911 1.00 0.81 H new ATOM 1026 N THR A 70 3.226 2.038 8.136 1.00 0.32 N ATOM 1027 CA THR A 70 3.050 0.625 7.969 1.00 0.27 C ATOM 1028 C THR A 70 2.057 0.357 6.838 1.00 0.25 C ATOM 1029 O THR A 70 1.156 1.184 6.583 1.00 0.28 O ATOM 1030 CB THR A 70 2.542 -0.026 9.288 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.335 0.621 9.720 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.582 0.081 10.390 1.00 0.41 C ATOM 0 H THR A 70 2.394 2.531 8.461 1.00 0.32 H new ATOM 0 HA THR A 70 4.013 0.182 7.716 1.00 0.27 H new ATOM 0 HB THR A 70 2.351 -1.080 9.087 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.497 1.582 9.820 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.198 -0.383 11.299 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.494 -0.429 10.080 1.00 0.41 H new ATOM 0 HG23 THR A 70 3.801 1.131 10.583 1.00 0.41 H new ATOM 1040 N PRO A 71 2.190 -0.789 6.127 1.00 0.26 N ATOM 1041 CA PRO A 71 1.269 -1.171 5.049 1.00 0.27 C ATOM 1042 C PRO A 71 -0.154 -1.323 5.568 1.00 0.25 C ATOM 1043 O PRO A 71 -1.120 -1.167 4.819 1.00 0.27 O ATOM 1044 CB PRO A 71 1.808 -2.524 4.576 1.00 0.33 C ATOM 1045 CG PRO A 71 3.230 -2.532 5.004 1.00 0.37 C ATOM 1046 CD PRO A 71 3.268 -1.778 6.292 1.00 0.31 C ATOM 0 HA PRO A 71 1.223 -0.423 4.257 1.00 0.27 H new ATOM 0 HB2 PRO A 71 1.255 -3.349 5.024 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.719 -2.630 3.495 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.594 -3.551 5.136 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.867 -2.061 4.255 1.00 0.37 H new ATOM 0 HD2 PRO A 71 3.090 -2.430 7.147 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.234 -1.299 6.451 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.257 -1.595 6.871 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.526 -1.721 7.562 1.00 0.28 C ATOM 1056 C ARG A 72 -2.314 -0.430 7.409 1.00 0.27 C ATOM 1057 O ARG A 72 -3.466 -0.450 7.037 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.273 -1.993 9.046 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.527 -2.176 9.886 1.00 0.80 C ATOM 1060 CD ARG A 72 -2.182 -2.316 11.360 1.00 1.03 C ATOM 1061 NE ARG A 72 -1.333 -3.488 11.638 1.00 1.35 N ATOM 1062 CZ ARG A 72 -0.193 -3.468 12.364 1.00 2.07 C ATOM 1063 NH1 ARG A 72 0.353 -2.312 12.735 1.00 2.71 N ATOM 1064 NH2 ARG A 72 0.424 -4.606 12.665 1.00 2.59 N ATOM 0 H ARG A 72 0.552 -1.734 7.476 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.094 -2.547 7.134 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.659 -2.889 9.137 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.694 -1.166 9.458 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -3.191 -1.324 9.744 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -3.068 -3.061 9.550 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -1.670 -1.414 11.696 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -3.103 -2.394 11.938 1.00 1.03 H new ATOM 0 HE ARG A 72 -1.629 -4.385 11.252 1.00 1.35 H new ATOM 0 HH11 ARG A 72 -0.089 -1.431 12.472 1.00 2.71 H new ATOM 0 HH12 ARG A 72 1.213 -2.307 13.283 1.00 2.71 H new ATOM 0 HH21 ARG A 72 0.037 -5.495 12.348 1.00 2.59 H new ATOM 0 HH22 ARG A 72 1.284 -4.590 13.213 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.639 0.687 7.633 1.00 0.24 N ATOM 1079 CA GLU A 73 -2.245 2.004 7.556 1.00 0.28 C ATOM 1080 C GLU A 73 -2.705 2.323 6.140 1.00 0.25 C ATOM 1081 O GLU A 73 -3.798 2.847 5.949 1.00 0.26 O ATOM 1082 CB GLU A 73 -1.259 3.048 8.047 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.889 2.878 9.499 1.00 0.46 C ATOM 1084 CD GLU A 73 0.272 3.731 9.889 1.00 1.12 C ATOM 1085 OE1 GLU A 73 1.424 3.324 9.697 1.00 1.97 O ATOM 1086 OE2 GLU A 73 0.044 4.840 10.395 1.00 1.36 O ATOM 0 H GLU A 73 -0.648 0.703 7.875 1.00 0.24 H new ATOM 0 HA GLU A 73 -3.128 2.015 8.195 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.355 2.999 7.440 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.687 4.040 7.901 1.00 0.34 H new ATOM 0 HG2 GLU A 73 -1.747 3.128 10.123 1.00 0.46 H new ATOM 0 HG3 GLU A 73 -0.650 1.832 9.691 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.882 1.965 5.152 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.203 2.218 3.738 1.00 0.25 C ATOM 1095 C LEU A 74 -3.449 1.412 3.375 1.00 0.25 C ATOM 1096 O LEU A 74 -4.405 1.937 2.790 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.010 1.792 2.841 1.00 0.28 C ATOM 1098 CG LEU A 74 -0.890 2.423 1.423 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.420 2.006 0.787 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.040 2.020 0.505 1.00 0.88 C ATOM 0 H LEU A 74 -0.987 1.499 5.301 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.390 3.280 3.580 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.091 2.015 3.383 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.055 0.710 2.720 1.00 0.28 H new ATOM 0 HG LEU A 74 -0.929 3.505 1.550 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.500 2.450 -0.205 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.250 2.348 1.405 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.454 0.920 0.703 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -1.907 2.487 -0.471 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.051 0.936 0.390 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -2.984 2.348 0.939 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.443 0.149 3.767 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.540 -0.744 3.489 1.00 0.29 C ATOM 1114 C LEU A 75 -5.788 -0.288 4.217 1.00 0.29 C ATOM 1115 O LEU A 75 -6.867 -0.327 3.667 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.188 -2.182 3.890 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.238 -3.247 3.562 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -5.497 -3.285 2.075 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -4.790 -4.612 4.052 1.00 0.45 C ATOM 0 H LEU A 75 -2.676 -0.279 4.286 1.00 0.26 H new ATOM 0 HA LEU A 75 -4.731 -0.724 2.416 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.255 -2.457 3.398 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -4.001 -2.203 4.964 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.164 -2.985 4.074 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -6.245 -4.046 1.855 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -5.861 -2.312 1.744 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -4.572 -3.524 1.551 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -5.551 -5.354 3.809 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -3.852 -4.882 3.568 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.645 -4.581 5.132 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.602 0.209 5.424 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.690 0.661 6.283 1.00 0.32 C ATOM 1133 C ASP A 76 -7.378 1.851 5.674 1.00 0.29 C ATOM 1134 O ASP A 76 -8.605 1.930 5.667 1.00 0.33 O ATOM 1135 CB ASP A 76 -6.156 1.014 7.664 1.00 0.37 C ATOM 1136 CG ASP A 76 -7.224 1.466 8.623 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -7.997 0.628 9.114 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -7.326 2.681 8.879 1.00 0.54 O ATOM 0 H ASP A 76 -4.679 0.314 5.846 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.415 -0.147 6.382 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.648 0.145 8.082 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.410 1.802 7.566 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.580 2.748 5.118 1.00 0.24 N ATOM 1144 CA LEU A 77 -7.090 3.923 4.436 1.00 0.24 C ATOM 1145 C LEU A 77 -7.949 3.510 3.246 1.00 0.24 C ATOM 1146 O LEU A 77 -8.996 4.107 2.974 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.943 4.812 3.956 1.00 0.27 C ATOM 1148 CG LEU A 77 -5.061 5.476 5.021 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -4.014 6.344 4.353 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.903 6.299 5.988 1.00 0.44 C ATOM 0 H LEU A 77 -5.562 2.681 5.127 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.699 4.487 5.142 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.299 4.211 3.314 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.367 5.600 3.333 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.560 4.696 5.595 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.391 6.813 5.114 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.392 5.729 3.703 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.505 7.116 3.760 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -5.255 6.760 6.734 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.433 7.076 5.438 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.624 5.650 6.485 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.516 2.467 2.553 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.260 1.953 1.429 1.00 0.25 C ATOM 1164 C ILE A 78 -9.454 1.126 1.905 1.00 0.29 C ATOM 1165 O ILE A 78 -10.483 1.114 1.269 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.372 1.148 0.430 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.332 2.071 -0.201 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.213 0.499 -0.659 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.498 1.421 -1.277 1.00 0.32 C ATOM 0 H ILE A 78 -6.652 1.965 2.755 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.633 2.814 0.875 1.00 0.25 H new ATOM 0 HB ILE A 78 -6.870 0.357 0.987 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.841 2.937 -0.625 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.670 2.442 0.581 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.565 -0.054 -1.338 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -8.931 -0.185 -0.206 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.747 1.270 -1.214 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.785 2.145 -1.672 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -4.958 0.573 -0.856 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.147 1.075 -2.081 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.317 0.467 3.036 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.422 -0.287 3.636 1.00 0.41 C ATOM 1183 C ASN A 79 -11.585 0.639 3.917 1.00 0.41 C ATOM 1184 O ASN A 79 -12.716 0.340 3.565 1.00 0.53 O ATOM 1185 CB ASN A 79 -9.998 -1.007 4.935 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.073 -2.216 4.754 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -8.203 -2.460 5.589 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -9.289 -3.018 3.729 1.00 0.71 N ATOM 0 H ASN A 79 -8.448 0.432 3.570 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.723 -1.052 2.920 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.500 -0.285 5.582 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.897 -1.336 5.456 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -8.729 -3.863 3.615 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -10.017 -2.793 3.050 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.286 1.789 4.494 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.312 2.770 4.778 1.00 0.45 C ATOM 1197 C GLY A 80 -12.886 3.377 3.513 1.00 0.43 C ATOM 1198 O GLY A 80 -14.080 3.680 3.452 1.00 0.55 O ATOM 0 H GLY A 80 -10.344 2.064 4.773 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -13.113 2.301 5.350 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.895 3.560 5.402 1.00 0.45 H new ATOM 1202 N ALA A 81 -12.048 3.506 2.497 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.441 4.091 1.223 1.00 0.36 C ATOM 1204 C ALA A 81 -13.300 3.118 0.420 1.00 0.34 C ATOM 1205 O ALA A 81 -14.323 3.483 -0.153 1.00 0.42 O ATOM 1206 CB ALA A 81 -11.196 4.480 0.432 1.00 0.38 C ATOM 0 H ALA A 81 -11.073 3.207 2.532 1.00 0.34 H new ATOM 0 HA ALA A 81 -13.036 4.983 1.416 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.493 4.918 -0.521 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.616 5.207 1.000 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.588 3.593 0.251 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.890 1.870 0.418 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.567 0.814 -0.307 1.00 0.31 C ATOM 1214 C LEU A 82 -14.782 0.282 0.429 1.00 0.40 C ATOM 1215 O LEU A 82 -15.496 -0.551 -0.096 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.618 -0.345 -0.657 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.563 -0.086 -1.743 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -10.807 -1.367 -2.050 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.230 0.436 -2.994 1.00 0.41 C ATOM 0 H LEU A 82 -12.065 1.553 0.927 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.913 1.273 -1.233 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.099 -0.643 0.254 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.224 -1.195 -0.971 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.856 0.661 -1.381 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -10.061 -1.173 -2.821 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.311 -1.722 -1.147 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.505 -2.126 -2.403 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.476 0.617 -3.760 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -12.947 -0.300 -3.358 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.749 1.367 -2.768 1.00 0.41 H new ATOM 1231 N ALA A 83 -15.005 0.748 1.643 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.143 0.309 2.448 1.00 0.56 C ATOM 1233 C ALA A 83 -17.480 0.643 1.775 1.00 0.67 C ATOM 1234 O ALA A 83 -18.483 -0.051 1.979 1.00 0.80 O ATOM 1235 CB ALA A 83 -16.076 0.916 3.831 1.00 0.67 C ATOM 0 H ALA A 83 -14.410 1.438 2.102 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.085 -0.776 2.536 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -16.931 0.579 4.418 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.154 0.604 4.321 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -16.095 2.003 3.753 1.00 0.67 H new ATOM 1241 N GLU A 84 -17.481 1.684 0.961 1.00 0.78 N ATOM 1242 CA GLU A 84 -18.672 2.094 0.235 1.00 1.04 C ATOM 1243 C GLU A 84 -18.546 1.718 -1.247 1.00 1.08 C ATOM 1244 O GLU A 84 -19.371 2.114 -2.081 1.00 1.41 O ATOM 1245 CB GLU A 84 -18.895 3.609 0.382 1.00 1.29 C ATOM 1246 CG GLU A 84 -17.768 4.466 -0.184 1.00 1.69 C ATOM 1247 CD GLU A 84 -18.027 5.942 -0.035 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -18.819 6.510 -0.825 1.00 3.00 O ATOM 1249 OE2 GLU A 84 -17.446 6.573 0.876 1.00 2.44 O ATOM 0 H GLU A 84 -16.662 2.266 0.785 1.00 0.78 H new ATOM 0 HA GLU A 84 -19.532 1.574 0.657 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -19.826 3.878 -0.117 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -19.020 3.845 1.439 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -16.836 4.212 0.321 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -17.633 4.230 -1.240 1.00 1.69 H new ATOM 1256 N ALA A 85 -17.551 0.925 -1.564 1.00 1.08 N ATOM 1257 CA ALA A 85 -17.275 0.566 -2.935 1.00 1.26 C ATOM 1258 C ALA A 85 -17.304 -0.938 -3.104 1.00 1.86 C ATOM 1259 O ALA A 85 -17.323 -1.683 -2.111 1.00 2.41 O ATOM 1260 CB ALA A 85 -15.927 1.128 -3.362 1.00 1.50 C ATOM 0 H ALA A 85 -16.913 0.512 -0.884 1.00 1.08 H new ATOM 0 HA ALA A 85 -18.048 0.996 -3.572 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -15.729 0.851 -4.398 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -15.941 2.214 -3.273 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -15.144 0.722 -2.722 1.00 1.50 H new ATOM 1266 N ALA A 86 -17.329 -1.376 -4.338 1.00 2.51 N ATOM 1267 CA ALA A 86 -17.341 -2.772 -4.680 1.00 3.40 C ATOM 1268 C ALA A 86 -16.952 -2.909 -6.137 1.00 3.97 C ATOM 1269 O ALA A 86 -17.833 -2.804 -7.005 1.00 4.31 O ATOM 1270 CB ALA A 86 -18.724 -3.386 -4.434 1.00 4.16 C ATOM 1271 OXT ALA A 86 -15.762 -3.087 -6.440 1.00 4.46 O ATOM 0 H ALA A 86 -17.342 -0.757 -5.148 1.00 2.51 H new ATOM 0 HA ALA A 86 -16.630 -3.308 -4.051 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -18.706 -4.443 -4.701 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -18.986 -3.282 -3.381 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -19.465 -2.870 -5.045 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 9.179 10.864 -0.988 1.00 1.21 P HETATM 1279 O26 SXM A 87 10.484 11.317 -1.531 1.00 1.74 O HETATM 1280 O23 SXM A 87 8.967 10.919 0.474 1.00 1.80 O HETATM 1281 O27 SXM A 87 8.022 11.627 -1.736 1.00 1.38 O HETATM 1282 C28 SXM A 87 8.056 13.096 -1.731 1.00 1.45 C HETATM 1283 C29 SXM A 87 6.822 13.679 -2.439 1.00 1.80 C HETATM 1284 C30 SXM A 87 5.637 13.474 -1.515 1.00 2.11 C HETATM 1285 C31 SXM A 87 7.008 15.185 -2.681 1.00 2.36 C HETATM 1286 C32 SXM A 87 6.544 12.945 -3.820 1.00 2.39 C HETATM 1287 O33 SXM A 87 6.073 11.610 -3.594 1.00 2.90 O HETATM 1288 C34 SXM A 87 7.769 12.852 -4.753 1.00 3.07 C HETATM 1289 O35 SXM A 87 8.679 13.691 -4.773 1.00 3.59 O HETATM 1290 N36 SXM A 87 7.743 11.789 -5.534 1.00 3.60 N HETATM 1291 C37 SXM A 87 8.756 11.423 -6.536 1.00 4.62 C HETATM 1292 C38 SXM A 87 8.251 10.311 -7.463 1.00 5.30 C HETATM 1293 C39 SXM A 87 9.191 9.934 -8.628 1.00 5.85 C HETATM 1294 O40 SXM A 87 8.758 9.314 -9.615 1.00 6.03 O HETATM 1295 N41 SXM A 87 10.464 10.308 -8.510 1.00 6.44 N HETATM 1296 C42 SXM A 87 11.492 10.043 -9.514 1.00 7.23 C HETATM 1297 C43 SXM A 87 12.884 10.201 -8.940 1.00 7.98 C HETATM 1298 S1 SXM A 87 14.078 10.077 -10.174 1.00 8.65 S HETATM 1299 C1 SXM A 87 15.470 10.355 -9.165 1.00 9.38 C HETATM 1300 O1 SXM A 87 15.441 10.322 -7.909 1.00 9.42 O HETATM 1301 C2 SXM A 87 16.754 10.691 -9.922 1.00 10.27 C HETATM 1302 C3 SXM A 87 17.173 12.170 -9.918 1.00 10.74 C HETATM 1303 O3A SXM A 87 18.338 12.477 -10.303 1.00 10.77 O HETATM 1304 O3B SXM A 87 16.349 13.063 -9.583 1.00 11.31 O HETATM 0 HO3B SXM A 87 16.823 13.910 -9.444 1.00 11.31 H new HETATM 0 HO33 SXM A 87 6.600 11.194 -2.880 1.00 2.90 H new HETATM 0 HN41 SXM A 87 10.738 10.811 -7.666 1.00 6.44 H new HETATM 0 HN36 SXM A 87 6.945 11.162 -5.434 1.00 3.60 H new HETATM 0 H43A SXM A 87 12.969 11.167 -8.443 1.00 7.98 H new HETATM 0 H42A SXM A 87 11.370 9.032 -9.902 1.00 7.23 H new HETATM 0 H38A SXM A 87 8.068 9.419 -6.864 1.00 5.30 H new HETATM 0 H37A SXM A 87 9.018 12.300 -7.127 1.00 4.62 H new HETATM 0 H31B SXM A 87 7.143 15.693 -1.726 1.00 2.36 H new HETATM 0 H31A SXM A 87 7.886 15.347 -3.306 1.00 2.36 H new HETATM 0 H30B SXM A 87 5.503 12.409 -1.326 1.00 2.11 H new HETATM 0 H30A SXM A 87 5.817 13.990 -0.572 1.00 2.11 H new HETATM 0 H28A SXM A 87 8.095 13.459 -0.704 1.00 1.45 H new HETATM 0 H43 SXM A 87 13.058 9.437 -8.183 1.00 7.98 H new HETATM 0 H42 SXM A 87 11.365 10.725 -10.355 1.00 7.23 H new HETATM 0 H38 SXM A 87 7.291 10.618 -7.879 1.00 5.30 H new HETATM 0 H37 SXM A 87 9.665 11.094 -6.033 1.00 4.62 H new HETATM 0 H32 SXM A 87 5.795 13.564 -4.314 1.00 2.39 H new HETATM 0 H31 SXM A 87 6.127 15.584 -3.183 1.00 2.36 H new HETATM 0 H30 SXM A 87 4.738 13.876 -1.982 1.00 2.11 H new HETATM 0 H2A SXM A 87 17.567 10.103 -9.497 1.00 10.27 H new HETATM 0 H28 SXM A 87 8.962 13.444 -2.227 1.00 1.45 H new HETATM 0 H2 SXM A 87 16.636 10.370 -10.957 1.00 10.27 H new