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 Single : A 1 MET CE :methyl -166:sc= -0.0504 (180deg=-0.347) USER MOD Single : A 1 MET N :NH3+ -176:sc= 0 (180deg=-0.0307) USER MOD Single : A 3 THR OG1 : rot 44:sc= 0.165 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.162 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -65:sc= 1.23 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -49:sc= 1.27 USER MOD Single : A 40 TYR OH : rot 90:sc= -1.54 USER MOD Single : A 46 MET CE :methyl -121:sc= 0 (180deg=-0.828) USER MOD Single : A 48 THR OG1 : rot 73:sc= -1.27! USER MOD Single : A 54 SER OG : rot 84:sc= 1.23 USER MOD Single : A 56 TYR OH : rot 24:sc= 1.27 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -170:sc= -1.09 USER MOD Single : A 79 ASN : amide:sc= -2.44! C(o=-2.4!,f=-2.1!) USER MOD Single : A 87 SXM O33 : rot -111:sc= 0.17 USER MOD Single : A 87 SXM O3B : rot 28:sc= 1.41 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -16.175 -7.176 6.367 1.00 5.03 N ATOM 2 CA MET A 1 -17.554 -6.751 6.079 1.00 4.76 C ATOM 3 C MET A 1 -17.704 -6.421 4.600 1.00 3.89 C ATOM 4 O MET A 1 -18.315 -7.171 3.845 1.00 4.03 O ATOM 5 CB MET A 1 -17.984 -5.546 6.947 1.00 5.45 C ATOM 6 CG MET A 1 -17.942 -5.795 8.446 1.00 5.99 C ATOM 7 SD MET A 1 -19.017 -7.147 8.972 1.00 6.77 S ATOM 8 CE MET A 1 -20.636 -6.498 8.547 1.00 7.41 C ATOM 0 H1 MET A 1 -16.101 -7.463 7.364 1.00 5.03 H new ATOM 0 H2 MET A 1 -15.924 -7.979 5.756 1.00 5.03 H new ATOM 0 H3 MET A 1 -15.523 -6.386 6.185 1.00 5.03 H new ATOM 0 HA MET A 1 -18.213 -7.582 6.331 1.00 4.76 H new ATOM 0 HB2 MET A 1 -17.338 -4.700 6.715 1.00 5.45 H new ATOM 0 HB3 MET A 1 -18.998 -5.259 6.669 1.00 5.45 H new ATOM 0 HG2 MET A 1 -16.917 -6.018 8.742 1.00 5.99 H new ATOM 0 HG3 MET A 1 -18.234 -4.883 8.968 1.00 5.99 H new ATOM 0 HE1 MET A 1 -21.407 -7.098 9.030 1.00 7.41 H new ATOM 0 HE2 MET A 1 -20.714 -5.465 8.886 1.00 7.41 H new ATOM 0 HE3 MET A 1 -20.771 -6.536 7.466 1.00 7.41 H new ATOM 20 N ALA A 2 -17.121 -5.316 4.188 1.00 3.31 N ATOM 21 CA ALA A 2 -17.184 -4.865 2.810 1.00 2.65 C ATOM 22 C ALA A 2 -16.030 -5.457 2.022 1.00 1.95 C ATOM 23 O ALA A 2 -15.101 -6.031 2.614 1.00 2.26 O ATOM 24 CB ALA A 2 -17.125 -3.344 2.768 1.00 3.04 C ATOM 0 H ALA A 2 -16.587 -4.700 4.801 1.00 3.31 H new ATOM 0 HA ALA A 2 -18.121 -5.196 2.362 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -17.172 -3.006 1.733 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -17.968 -2.932 3.323 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -16.193 -3.003 3.218 1.00 3.04 H new ATOM 30 N THR A 3 -16.078 -5.342 0.719 1.00 1.57 N ATOM 31 CA THR A 3 -15.023 -5.830 -0.130 1.00 1.53 C ATOM 32 C THR A 3 -13.865 -4.835 -0.110 1.00 1.16 C ATOM 33 O THR A 3 -13.966 -3.712 -0.619 1.00 1.58 O ATOM 34 CB THR A 3 -15.556 -6.050 -1.568 1.00 2.24 C ATOM 35 OG1 THR A 3 -16.266 -4.885 -2.024 1.00 2.68 O ATOM 36 CG2 THR A 3 -16.484 -7.255 -1.614 1.00 3.11 C ATOM 0 H THR A 3 -16.852 -4.906 0.217 1.00 1.57 H new ATOM 0 HA THR A 3 -14.662 -6.791 0.238 1.00 1.53 H new ATOM 0 HB THR A 3 -14.702 -6.230 -2.221 1.00 2.24 H new ATOM 0 HG1 THR A 3 -15.764 -4.080 -1.780 1.00 2.68 H new ATOM 0 HG21 THR A 3 -16.849 -7.395 -2.632 1.00 3.11 H new ATOM 0 HG22 THR A 3 -15.940 -8.145 -1.298 1.00 3.11 H new ATOM 0 HG23 THR A 3 -17.329 -7.090 -0.945 1.00 3.11 H new ATOM 44 N LEU A 4 -12.812 -5.212 0.556 1.00 1.02 N ATOM 45 CA LEU A 4 -11.669 -4.356 0.721 1.00 0.75 C ATOM 46 C LEU A 4 -10.473 -5.033 0.118 1.00 0.71 C ATOM 47 O LEU A 4 -10.585 -6.147 -0.393 1.00 0.97 O ATOM 48 CB LEU A 4 -11.429 -4.094 2.218 1.00 0.70 C ATOM 49 CG LEU A 4 -12.627 -3.535 2.991 1.00 0.76 C ATOM 50 CD1 LEU A 4 -12.328 -3.411 4.467 1.00 1.20 C ATOM 51 CD2 LEU A 4 -13.087 -2.202 2.422 1.00 1.38 C ATOM 0 H LEU A 4 -12.720 -6.125 1.002 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.841 -3.401 0.224 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -11.120 -5.028 2.687 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -10.597 -3.397 2.318 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.442 -4.249 2.873 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -13.201 -3.011 4.983 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -12.085 -4.393 4.873 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -11.482 -2.739 4.612 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -13.939 -1.836 2.996 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -12.272 -1.480 2.481 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -13.380 -2.333 1.380 1.00 1.38 H new ATOM 63 N LEU A 5 -9.352 -4.370 0.144 1.00 0.58 N ATOM 64 CA LEU A 5 -8.128 -4.959 -0.337 1.00 0.50 C ATOM 65 C LEU A 5 -7.661 -5.999 0.643 1.00 0.43 C ATOM 66 O LEU A 5 -7.679 -5.760 1.853 1.00 0.50 O ATOM 67 CB LEU A 5 -7.031 -3.893 -0.546 1.00 0.47 C ATOM 68 CG LEU A 5 -7.272 -2.905 -1.656 1.00 0.53 C ATOM 69 CD1 LEU A 5 -6.107 -1.953 -1.756 1.00 0.72 C ATOM 70 CD2 LEU A 5 -7.464 -3.632 -2.951 1.00 0.97 C ATOM 0 H LEU A 5 -9.257 -3.417 0.494 1.00 0.58 H new ATOM 0 HA LEU A 5 -8.323 -5.422 -1.304 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -6.908 -3.340 0.385 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -6.088 -4.404 -0.740 1.00 0.47 H new ATOM 0 HG LEU A 5 -8.174 -2.333 -1.439 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -6.287 -1.241 -2.561 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -5.994 -1.416 -0.814 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -5.196 -2.514 -1.965 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -7.638 -2.912 -3.750 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -6.571 -4.216 -3.176 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -8.323 -4.299 -2.870 1.00 0.97 H new ATOM 82 N THR A 6 -7.302 -7.153 0.158 1.00 0.40 N ATOM 83 CA THR A 6 -6.789 -8.167 1.024 1.00 0.44 C ATOM 84 C THR A 6 -5.309 -7.917 1.263 1.00 0.46 C ATOM 85 O THR A 6 -4.735 -6.976 0.688 1.00 0.49 O ATOM 86 CB THR A 6 -7.008 -9.582 0.451 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.416 -9.664 -0.859 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.494 -9.905 0.366 1.00 0.56 C ATOM 0 H THR A 6 -7.356 -7.411 -0.827 1.00 0.40 H new ATOM 0 HA THR A 6 -7.333 -8.117 1.967 1.00 0.44 H new ATOM 0 HB THR A 6 -6.536 -10.306 1.115 1.00 0.54 H new ATOM 0 HG1 THR A 6 -6.553 -10.563 -1.224 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.626 -10.908 -0.041 1.00 0.56 H new ATOM 0 HG22 THR A 6 -8.934 -9.857 1.362 1.00 0.56 H new ATOM 0 HG23 THR A 6 -8.987 -9.182 -0.284 1.00 0.56 H new ATOM 96 N THR A 7 -4.679 -8.746 2.046 1.00 0.49 N ATOM 97 CA THR A 7 -3.284 -8.584 2.301 1.00 0.51 C ATOM 98 C THR A 7 -2.516 -9.010 1.053 1.00 0.46 C ATOM 99 O THR A 7 -1.582 -8.346 0.637 1.00 0.47 O ATOM 100 CB THR A 7 -2.865 -9.445 3.490 1.00 0.64 C ATOM 101 OG1 THR A 7 -3.843 -9.306 4.541 1.00 1.09 O ATOM 102 CG2 THR A 7 -1.518 -8.993 4.011 1.00 0.92 C ATOM 0 H THR A 7 -5.113 -9.540 2.517 1.00 0.49 H new ATOM 0 HA THR A 7 -3.067 -7.542 2.538 1.00 0.51 H new ATOM 0 HB THR A 7 -2.797 -10.485 3.171 1.00 0.64 H new ATOM 0 HG1 THR A 7 -3.581 -9.858 5.307 1.00 1.09 H new ATOM 0 HG21 THR A 7 -1.229 -9.614 4.859 1.00 0.92 H new ATOM 0 HG22 THR A 7 -0.772 -9.087 3.222 1.00 0.92 H new ATOM 0 HG23 THR A 7 -1.581 -7.952 4.328 1.00 0.92 H new ATOM 110 N ASP A 8 -2.965 -10.098 0.439 1.00 0.51 N ATOM 111 CA ASP A 8 -2.345 -10.635 -0.773 1.00 0.54 C ATOM 112 C ASP A 8 -2.451 -9.698 -1.944 1.00 0.50 C ATOM 113 O ASP A 8 -1.492 -9.555 -2.717 1.00 0.52 O ATOM 114 CB ASP A 8 -2.900 -12.007 -1.154 1.00 0.69 C ATOM 115 CG ASP A 8 -2.300 -13.127 -0.354 1.00 1.24 C ATOM 116 OD1 ASP A 8 -2.775 -13.379 0.780 1.00 2.13 O ATOM 117 OD2 ASP A 8 -1.359 -13.805 -0.847 1.00 1.37 O ATOM 0 H ASP A 8 -3.769 -10.635 0.765 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.289 -10.749 -0.527 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -3.981 -12.007 -1.014 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -2.716 -12.186 -2.213 1.00 0.69 H new ATOM 122 N ASP A 9 -3.590 -9.045 -2.089 1.00 0.50 N ATOM 123 CA ASP A 9 -3.758 -8.116 -3.198 1.00 0.55 C ATOM 124 C ASP A 9 -2.922 -6.868 -2.955 1.00 0.47 C ATOM 125 O ASP A 9 -2.264 -6.355 -3.870 1.00 0.49 O ATOM 126 CB ASP A 9 -5.220 -7.767 -3.438 1.00 0.69 C ATOM 127 CG ASP A 9 -5.425 -7.067 -4.764 1.00 1.11 C ATOM 128 OD1 ASP A 9 -4.765 -7.477 -5.769 1.00 1.24 O ATOM 129 OD2 ASP A 9 -6.268 -6.165 -4.859 1.00 1.94 O ATOM 0 H ASP A 9 -4.396 -9.135 -1.471 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.406 -8.606 -4.106 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.819 -8.677 -3.412 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.577 -7.127 -2.631 1.00 0.69 H new ATOM 134 N LEU A 10 -2.906 -6.416 -1.699 1.00 0.43 N ATOM 135 CA LEU A 10 -2.057 -5.303 -1.277 1.00 0.41 C ATOM 136 C LEU A 10 -0.601 -5.651 -1.585 1.00 0.37 C ATOM 137 O LEU A 10 0.125 -4.879 -2.213 1.00 0.42 O ATOM 138 CB LEU A 10 -2.222 -5.078 0.242 1.00 0.44 C ATOM 139 CG LEU A 10 -1.316 -4.030 0.902 1.00 0.57 C ATOM 140 CD1 LEU A 10 -1.624 -2.638 0.395 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.444 -4.092 2.414 1.00 0.79 C ATOM 0 H LEU A 10 -3.478 -6.809 -0.951 1.00 0.43 H new ATOM 0 HA LEU A 10 -2.342 -4.395 -1.808 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -3.258 -4.795 0.430 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -2.056 -6.031 0.744 1.00 0.44 H new ATOM 0 HG LEU A 10 -0.285 -4.260 0.632 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.965 -1.919 0.882 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -1.468 -2.601 -0.683 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -2.661 -2.390 0.620 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -0.794 -3.342 2.865 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.477 -3.896 2.700 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -1.152 -5.082 2.764 1.00 0.79 H new ATOM 153 N ARG A 11 -0.227 -6.850 -1.176 1.00 0.36 N ATOM 154 CA ARG A 11 1.099 -7.389 -1.344 1.00 0.37 C ATOM 155 C ARG A 11 1.550 -7.402 -2.791 1.00 0.37 C ATOM 156 O ARG A 11 2.586 -6.868 -3.091 1.00 0.37 O ATOM 157 CB ARG A 11 1.192 -8.792 -0.725 1.00 0.40 C ATOM 158 CG ARG A 11 2.532 -9.461 -0.913 1.00 0.50 C ATOM 159 CD ARG A 11 2.729 -10.627 0.033 1.00 0.59 C ATOM 160 NE ARG A 11 1.758 -11.725 -0.110 1.00 0.96 N ATOM 161 CZ ARG A 11 1.960 -12.943 0.426 1.00 1.40 C ATOM 162 NH1 ARG A 11 3.065 -13.160 1.144 1.00 1.74 N ATOM 163 NH2 ARG A 11 1.057 -13.914 0.283 1.00 2.00 N ATOM 0 H ARG A 11 -0.863 -7.492 -0.703 1.00 0.36 H new ATOM 0 HA ARG A 11 1.782 -6.724 -0.815 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.980 -8.722 0.342 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.418 -9.423 -1.163 1.00 0.40 H new ATOM 0 HG2 ARG A 11 2.620 -9.811 -1.941 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.326 -8.731 -0.756 1.00 0.50 H new ATOM 0 HD2 ARG A 11 3.731 -11.029 -0.116 1.00 0.59 H new ATOM 0 HD3 ARG A 11 2.683 -10.255 1.056 1.00 0.59 H new ATOM 0 HE ARG A 11 0.900 -11.556 -0.635 1.00 0.96 H new ATOM 0 HH11 ARG A 11 3.741 -12.408 1.279 1.00 1.74 H new ATOM 0 HH12 ARG A 11 3.233 -14.077 1.557 1.00 1.74 H new ATOM 0 HH21 ARG A 11 0.198 -13.739 -0.239 1.00 2.00 H new ATOM 0 HH22 ARG A 11 1.225 -14.832 0.695 1.00 2.00 H new ATOM 177 N ARG A 12 0.751 -7.961 -3.687 1.00 0.39 N ATOM 178 CA ARG A 12 1.136 -8.107 -5.065 1.00 0.42 C ATOM 179 C ARG A 12 1.410 -6.751 -5.738 1.00 0.42 C ATOM 180 O ARG A 12 2.309 -6.637 -6.570 1.00 0.49 O ATOM 181 CB ARG A 12 0.060 -8.877 -5.791 1.00 0.52 C ATOM 182 CG ARG A 12 0.424 -9.309 -7.178 1.00 1.15 C ATOM 183 CD ARG A 12 1.695 -10.173 -7.200 1.00 1.30 C ATOM 184 NE ARG A 12 1.611 -11.333 -6.290 1.00 1.59 N ATOM 185 CZ ARG A 12 2.326 -12.458 -6.398 1.00 2.08 C ATOM 186 NH1 ARG A 12 3.163 -12.637 -7.409 1.00 2.14 N ATOM 187 NH2 ARG A 12 2.194 -13.415 -5.489 1.00 2.82 N ATOM 0 H ARG A 12 -0.178 -8.322 -3.471 1.00 0.39 H new ATOM 0 HA ARG A 12 2.074 -8.660 -5.111 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.193 -9.761 -5.205 1.00 0.52 H new ATOM 0 HB3 ARG A 12 -0.837 -8.260 -5.841 1.00 0.52 H new ATOM 0 HG2 ARG A 12 -0.403 -9.871 -7.611 1.00 1.15 H new ATOM 0 HG3 ARG A 12 0.573 -8.429 -7.804 1.00 1.15 H new ATOM 0 HD2 ARG A 12 1.872 -10.526 -8.216 1.00 1.30 H new ATOM 0 HD3 ARG A 12 2.552 -9.559 -6.922 1.00 1.30 H new ATOM 0 HE ARG A 12 0.952 -11.271 -5.514 1.00 1.59 H new ATOM 0 HH11 ARG A 12 3.269 -11.912 -8.118 1.00 2.14 H new ATOM 0 HH12 ARG A 12 3.702 -13.500 -7.478 1.00 2.14 H new ATOM 0 HH21 ARG A 12 1.548 -13.292 -4.709 1.00 2.82 H new ATOM 0 HH22 ARG A 12 2.739 -14.274 -5.570 1.00 2.82 H new ATOM 201 N ALA A 13 0.664 -5.735 -5.347 1.00 0.41 N ATOM 202 CA ALA A 13 0.865 -4.404 -5.894 1.00 0.47 C ATOM 203 C ALA A 13 2.108 -3.779 -5.283 1.00 0.43 C ATOM 204 O ALA A 13 2.857 -3.064 -5.949 1.00 0.48 O ATOM 205 CB ALA A 13 -0.352 -3.535 -5.636 1.00 0.55 C ATOM 0 H ALA A 13 -0.083 -5.804 -4.656 1.00 0.41 H new ATOM 0 HA ALA A 13 1.004 -4.481 -6.972 1.00 0.47 H new ATOM 0 HB1 ALA A 13 -0.185 -2.542 -6.052 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -1.226 -3.984 -6.108 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.521 -3.455 -4.562 1.00 0.55 H new ATOM 211 N LEU A 14 2.327 -4.091 -4.027 1.00 0.39 N ATOM 212 CA LEU A 14 3.452 -3.591 -3.271 1.00 0.40 C ATOM 213 C LEU A 14 4.755 -4.182 -3.808 1.00 0.39 C ATOM 214 O LEU A 14 5.677 -3.451 -4.124 1.00 0.46 O ATOM 215 CB LEU A 14 3.252 -3.945 -1.790 1.00 0.44 C ATOM 216 CG LEU A 14 4.237 -3.354 -0.795 1.00 0.43 C ATOM 217 CD1 LEU A 14 4.151 -1.839 -0.796 1.00 0.81 C ATOM 218 CD2 LEU A 14 3.962 -3.899 0.596 1.00 0.70 C ATOM 0 H LEU A 14 1.718 -4.710 -3.492 1.00 0.39 H new ATOM 0 HA LEU A 14 3.515 -2.508 -3.372 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.249 -3.631 -1.500 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.286 -5.030 -1.695 1.00 0.44 H new ATOM 0 HG LEU A 14 5.246 -3.640 -1.092 1.00 0.43 H new ATOM 0 HD11 LEU A 14 4.863 -1.434 -0.078 1.00 0.81 H new ATOM 0 HD12 LEU A 14 4.385 -1.462 -1.792 1.00 0.81 H new ATOM 0 HD13 LEU A 14 3.142 -1.532 -0.520 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.673 -3.470 1.302 1.00 0.70 H new ATOM 0 HD22 LEU A 14 2.948 -3.635 0.896 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.068 -4.984 0.589 1.00 0.70 H new ATOM 230 N VAL A 15 4.775 -5.512 -3.966 1.00 0.38 N ATOM 231 CA VAL A 15 5.942 -6.272 -4.453 1.00 0.44 C ATOM 232 C VAL A 15 6.495 -5.674 -5.743 1.00 0.47 C ATOM 233 O VAL A 15 7.705 -5.386 -5.841 1.00 0.54 O ATOM 234 CB VAL A 15 5.574 -7.773 -4.719 1.00 0.51 C ATOM 235 CG1 VAL A 15 6.756 -8.537 -5.296 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.119 -8.459 -3.450 1.00 0.55 C ATOM 0 H VAL A 15 3.970 -6.103 -3.757 1.00 0.38 H new ATOM 0 HA VAL A 15 6.699 -6.215 -3.671 1.00 0.44 H new ATOM 0 HB VAL A 15 4.758 -7.775 -5.441 1.00 0.51 H new ATOM 0 HG11 VAL A 15 6.469 -9.574 -5.469 1.00 0.64 H new ATOM 0 HG12 VAL A 15 7.058 -8.082 -6.239 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.589 -8.503 -4.594 1.00 0.64 H new ATOM 0 HG21 VAL A 15 4.871 -9.498 -3.667 1.00 0.55 H new ATOM 0 HG22 VAL A 15 5.919 -8.424 -2.710 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.239 -7.950 -3.057 1.00 0.55 H new ATOM 246 N GLU A 16 5.628 -5.501 -6.725 1.00 0.48 N ATOM 247 CA GLU A 16 6.041 -5.008 -8.021 1.00 0.58 C ATOM 248 C GLU A 16 6.630 -3.595 -7.954 1.00 0.59 C ATOM 249 O GLU A 16 7.724 -3.355 -8.471 1.00 0.74 O ATOM 250 CB GLU A 16 4.911 -5.089 -9.050 1.00 0.69 C ATOM 251 CG GLU A 16 4.415 -6.503 -9.321 1.00 1.08 C ATOM 252 CD GLU A 16 3.457 -6.569 -10.487 1.00 1.37 C ATOM 253 OE1 GLU A 16 2.238 -6.303 -10.308 1.00 1.79 O ATOM 254 OE2 GLU A 16 3.897 -6.869 -11.617 1.00 1.75 O ATOM 0 H GLU A 16 4.630 -5.696 -6.646 1.00 0.48 H new ATOM 0 HA GLU A 16 6.841 -5.669 -8.355 1.00 0.58 H new ATOM 0 HB2 GLU A 16 4.074 -4.483 -8.703 1.00 0.69 H new ATOM 0 HB3 GLU A 16 5.255 -4.651 -9.987 1.00 0.69 H new ATOM 0 HG2 GLU A 16 5.268 -7.152 -9.519 1.00 1.08 H new ATOM 0 HG3 GLU A 16 3.922 -6.889 -8.428 1.00 1.08 H new ATOM 261 N SER A 17 5.949 -2.685 -7.285 1.00 0.55 N ATOM 262 CA SER A 17 6.403 -1.301 -7.212 1.00 0.62 C ATOM 263 C SER A 17 7.598 -1.120 -6.249 1.00 0.66 C ATOM 264 O SER A 17 8.333 -0.140 -6.350 1.00 0.81 O ATOM 265 CB SER A 17 5.249 -0.404 -6.805 1.00 0.66 C ATOM 266 OG SER A 17 4.132 -0.590 -7.665 1.00 1.19 O ATOM 0 H SER A 17 5.081 -2.874 -6.784 1.00 0.55 H new ATOM 0 HA SER A 17 6.755 -1.017 -8.204 1.00 0.62 H new ATOM 0 HB2 SER A 17 4.961 -0.620 -5.776 1.00 0.66 H new ATOM 0 HB3 SER A 17 5.566 0.638 -6.835 1.00 0.66 H new ATOM 0 HG SER A 17 4.366 -0.302 -8.572 1.00 1.19 H new ATOM 272 N ALA A 18 7.801 -2.085 -5.353 1.00 0.59 N ATOM 273 CA ALA A 18 8.880 -2.051 -4.347 1.00 0.69 C ATOM 274 C ALA A 18 10.273 -2.076 -4.964 1.00 0.94 C ATOM 275 O ALA A 18 11.262 -1.763 -4.292 1.00 1.31 O ATOM 276 CB ALA A 18 8.745 -3.224 -3.405 1.00 0.71 C ATOM 0 H ALA A 18 7.221 -2.922 -5.298 1.00 0.59 H new ATOM 0 HA ALA A 18 8.772 -1.108 -3.812 1.00 0.69 H new ATOM 0 HB1 ALA A 18 9.545 -3.191 -2.666 1.00 0.71 H new ATOM 0 HB2 ALA A 18 7.781 -3.175 -2.899 1.00 0.71 H new ATOM 0 HB3 ALA A 18 8.811 -4.154 -3.970 1.00 0.71 H new ATOM 282 N GLY A 19 10.354 -2.466 -6.207 1.00 0.84 N ATOM 283 CA GLY A 19 11.601 -2.547 -6.881 1.00 1.12 C ATOM 284 C GLY A 19 11.370 -2.828 -8.324 1.00 1.09 C ATOM 285 O GLY A 19 10.436 -2.284 -8.914 1.00 1.38 O ATOM 0 H GLY A 19 9.550 -2.735 -6.774 1.00 0.84 H new ATOM 0 HA2 GLY A 19 12.150 -1.612 -6.765 1.00 1.12 H new ATOM 0 HA3 GLY A 19 12.214 -3.333 -6.440 1.00 1.12 H new ATOM 289 N GLU A 20 12.149 -3.706 -8.878 1.00 1.07 N ATOM 290 CA GLU A 20 12.040 -4.045 -10.271 1.00 1.31 C ATOM 291 C GLU A 20 11.067 -5.201 -10.482 1.00 1.32 C ATOM 292 O GLU A 20 11.448 -6.382 -10.451 1.00 1.70 O ATOM 293 CB GLU A 20 13.412 -4.337 -10.859 1.00 1.70 C ATOM 294 CG GLU A 20 13.393 -4.723 -12.326 1.00 2.51 C ATOM 295 CD GLU A 20 14.766 -4.913 -12.890 1.00 3.05 C ATOM 296 OE1 GLU A 20 15.456 -5.886 -12.489 1.00 3.30 O ATOM 297 OE2 GLU A 20 15.183 -4.120 -13.756 1.00 3.58 O ATOM 0 H GLU A 20 12.881 -4.211 -8.379 1.00 1.07 H new ATOM 0 HA GLU A 20 11.631 -3.187 -10.805 1.00 1.31 H new ATOM 0 HB2 GLU A 20 14.042 -3.456 -10.735 1.00 1.70 H new ATOM 0 HB3 GLU A 20 13.875 -5.143 -10.289 1.00 1.70 H new ATOM 0 HG2 GLU A 20 12.824 -5.644 -12.448 1.00 2.51 H new ATOM 0 HG3 GLU A 20 12.875 -3.951 -12.894 1.00 2.51 H new ATOM 304 N THR A 21 9.793 -4.830 -10.581 1.00 1.59 N ATOM 305 CA THR A 21 8.640 -5.713 -10.841 1.00 1.78 C ATOM 306 C THR A 21 8.487 -6.906 -9.897 1.00 1.49 C ATOM 307 O THR A 21 7.643 -7.764 -10.097 1.00 1.79 O ATOM 308 CB THR A 21 8.493 -6.099 -12.335 1.00 2.25 C ATOM 309 OG1 THR A 21 9.713 -6.680 -12.861 1.00 2.61 O ATOM 310 CG2 THR A 21 8.177 -4.858 -13.116 1.00 2.75 C ATOM 0 H THR A 21 9.513 -3.855 -10.478 1.00 1.59 H new ATOM 0 HA THR A 21 7.785 -5.085 -10.593 1.00 1.78 H new ATOM 0 HB THR A 21 7.698 -6.839 -12.423 1.00 2.25 H new ATOM 0 HG1 THR A 21 9.584 -6.913 -13.804 1.00 2.61 H new ATOM 0 HG21 THR A 21 8.070 -5.110 -14.171 1.00 2.75 H new ATOM 0 HG22 THR A 21 7.246 -4.425 -12.750 1.00 2.75 H new ATOM 0 HG23 THR A 21 8.985 -4.137 -12.995 1.00 2.75 H new ATOM 318 N ASP A 22 9.234 -6.850 -8.831 1.00 1.18 N ATOM 319 CA ASP A 22 9.314 -7.829 -7.766 1.00 0.96 C ATOM 320 C ASP A 22 10.503 -7.417 -6.946 1.00 0.88 C ATOM 321 O ASP A 22 11.630 -7.830 -7.193 1.00 1.33 O ATOM 322 CB ASP A 22 9.480 -9.288 -8.285 1.00 1.20 C ATOM 323 CG ASP A 22 9.634 -10.331 -7.179 1.00 1.45 C ATOM 324 OD1 ASP A 22 10.762 -10.595 -6.746 1.00 2.09 O ATOM 325 OD2 ASP A 22 8.622 -10.932 -6.755 1.00 1.65 O ATOM 0 H ASP A 22 9.855 -6.058 -8.664 1.00 1.18 H new ATOM 0 HA ASP A 22 8.388 -7.844 -7.192 1.00 0.96 H new ATOM 0 HB2 ASP A 22 8.614 -9.546 -8.895 1.00 1.20 H new ATOM 0 HB3 ASP A 22 10.353 -9.333 -8.936 1.00 1.20 H new ATOM 330 N GLY A 23 10.273 -6.439 -6.121 1.00 0.62 N ATOM 331 CA GLY A 23 11.329 -5.931 -5.279 1.00 0.64 C ATOM 332 C GLY A 23 11.374 -6.604 -3.930 1.00 0.74 C ATOM 333 O GLY A 23 12.356 -7.259 -3.578 1.00 1.25 O ATOM 0 H GLY A 23 9.371 -5.976 -6.009 1.00 0.62 H new ATOM 0 HA2 GLY A 23 12.286 -6.069 -5.781 1.00 0.64 H new ATOM 0 HA3 GLY A 23 11.193 -4.858 -5.141 1.00 0.64 H new ATOM 337 N THR A 24 10.324 -6.459 -3.192 1.00 0.68 N ATOM 338 CA THR A 24 10.228 -6.999 -1.866 1.00 0.78 C ATOM 339 C THR A 24 8.927 -7.787 -1.813 1.00 0.70 C ATOM 340 O THR A 24 7.870 -7.234 -2.079 1.00 0.94 O ATOM 341 CB THR A 24 10.194 -5.823 -0.861 1.00 1.01 C ATOM 342 OG1 THR A 24 11.297 -4.927 -1.141 1.00 1.78 O ATOM 343 CG2 THR A 24 10.328 -6.328 0.568 1.00 0.96 C ATOM 0 H THR A 24 9.491 -5.954 -3.494 1.00 0.68 H new ATOM 0 HA THR A 24 11.071 -7.643 -1.616 1.00 0.78 H new ATOM 0 HB THR A 24 9.241 -5.305 -0.966 1.00 1.01 H new ATOM 0 HG1 THR A 24 11.279 -4.179 -0.508 1.00 1.78 H new ATOM 0 HG21 THR A 24 10.301 -5.483 1.256 1.00 0.96 H new ATOM 0 HG22 THR A 24 9.504 -7.006 0.793 1.00 0.96 H new ATOM 0 HG23 THR A 24 11.274 -6.857 0.680 1.00 0.96 H new ATOM 351 N ASP A 25 9.016 -9.083 -1.567 1.00 0.63 N ATOM 352 CA ASP A 25 7.837 -9.955 -1.620 1.00 0.57 C ATOM 353 C ASP A 25 6.963 -9.869 -0.385 1.00 0.74 C ATOM 354 O ASP A 25 5.767 -10.081 -0.487 1.00 1.73 O ATOM 355 CB ASP A 25 8.189 -11.429 -1.914 1.00 0.66 C ATOM 356 CG ASP A 25 8.752 -12.214 -0.731 1.00 1.34 C ATOM 357 OD1 ASP A 25 9.983 -12.238 -0.540 1.00 1.86 O ATOM 358 OD2 ASP A 25 7.966 -12.868 -0.006 1.00 2.00 O ATOM 0 H ASP A 25 9.885 -9.561 -1.329 1.00 0.63 H new ATOM 0 HA ASP A 25 7.259 -9.569 -2.460 1.00 0.57 H new ATOM 0 HB2 ASP A 25 7.292 -11.935 -2.271 1.00 0.66 H new ATOM 0 HB3 ASP A 25 8.915 -11.457 -2.726 1.00 0.66 H new ATOM 363 N LEU A 26 7.556 -9.548 0.765 1.00 0.53 N ATOM 364 CA LEU A 26 6.829 -9.475 2.042 1.00 0.46 C ATOM 365 C LEU A 26 6.187 -10.821 2.402 1.00 0.60 C ATOM 366 O LEU A 26 5.001 -11.073 2.143 1.00 0.86 O ATOM 367 CB LEU A 26 5.770 -8.336 2.104 1.00 0.43 C ATOM 368 CG LEU A 26 6.251 -6.874 2.133 1.00 0.42 C ATOM 369 CD1 LEU A 26 7.295 -6.646 3.209 1.00 0.71 C ATOM 370 CD2 LEU A 26 6.724 -6.394 0.780 1.00 0.79 C ATOM 0 H LEU A 26 8.550 -9.331 0.843 1.00 0.53 H new ATOM 0 HA LEU A 26 7.587 -9.230 2.786 1.00 0.46 H new ATOM 0 HB2 LEU A 26 5.113 -8.450 1.242 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.161 -8.500 2.993 1.00 0.43 H new ATOM 0 HG LEU A 26 5.383 -6.267 2.391 1.00 0.42 H new ATOM 0 HD11 LEU A 26 7.608 -5.602 3.196 1.00 0.71 H new ATOM 0 HD12 LEU A 26 6.871 -6.886 4.184 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.157 -7.286 3.021 1.00 0.71 H new ATOM 0 HD21 LEU A 26 7.052 -5.357 0.856 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.555 -7.014 0.444 1.00 0.79 H new ATOM 0 HD23 LEU A 26 5.906 -6.464 0.063 1.00 0.79 H new ATOM 382 N SER A 27 6.976 -11.690 2.933 1.00 0.69 N ATOM 383 CA SER A 27 6.509 -12.999 3.304 1.00 0.87 C ATOM 384 C SER A 27 5.778 -12.943 4.657 1.00 0.86 C ATOM 385 O SER A 27 6.289 -12.361 5.627 1.00 1.38 O ATOM 386 CB SER A 27 7.704 -13.914 3.411 1.00 1.31 C ATOM 387 OG SER A 27 8.666 -13.590 2.410 1.00 1.77 O ATOM 0 H SER A 27 7.963 -11.523 3.126 1.00 0.69 H new ATOM 0 HA SER A 27 5.812 -13.368 2.552 1.00 0.87 H new ATOM 0 HB2 SER A 27 8.153 -13.823 4.400 1.00 1.31 H new ATOM 0 HB3 SER A 27 7.388 -14.951 3.299 1.00 1.31 H new ATOM 0 HG SER A 27 8.221 -13.519 1.540 1.00 1.77 H new ATOM 393 N GLY A 28 4.603 -13.534 4.709 1.00 0.85 N ATOM 394 CA GLY A 28 3.850 -13.603 5.930 1.00 1.04 C ATOM 395 C GLY A 28 2.897 -12.444 6.117 1.00 0.98 C ATOM 396 O GLY A 28 2.396 -11.862 5.146 1.00 1.37 O ATOM 0 H GLY A 28 4.151 -13.975 3.908 1.00 0.85 H new ATOM 0 HA2 GLY A 28 3.284 -14.535 5.947 1.00 1.04 H new ATOM 0 HA3 GLY A 28 4.541 -13.635 6.772 1.00 1.04 H new ATOM 400 N ASP A 29 2.621 -12.130 7.356 1.00 0.88 N ATOM 401 CA ASP A 29 1.751 -11.027 7.701 1.00 0.85 C ATOM 402 C ASP A 29 2.641 -9.825 7.928 1.00 0.73 C ATOM 403 O ASP A 29 3.261 -9.690 8.969 1.00 0.93 O ATOM 404 CB ASP A 29 0.941 -11.363 8.960 1.00 1.08 C ATOM 405 CG ASP A 29 -0.155 -10.370 9.241 1.00 1.69 C ATOM 406 OD1 ASP A 29 -1.274 -10.523 8.722 1.00 2.39 O ATOM 407 OD2 ASP A 29 0.100 -9.391 9.982 1.00 2.15 O ATOM 0 H ASP A 29 2.994 -12.633 8.161 1.00 0.88 H new ATOM 0 HA ASP A 29 1.033 -10.824 6.907 1.00 0.85 H new ATOM 0 HB2 ASP A 29 0.504 -12.355 8.849 1.00 1.08 H new ATOM 0 HB3 ASP A 29 1.613 -11.405 9.817 1.00 1.08 H new ATOM 412 N PHE A 30 2.733 -8.993 6.934 1.00 0.56 N ATOM 413 CA PHE A 30 3.725 -7.926 6.895 1.00 0.50 C ATOM 414 C PHE A 30 3.167 -6.549 7.244 1.00 0.41 C ATOM 415 O PHE A 30 3.817 -5.544 6.995 1.00 0.40 O ATOM 416 CB PHE A 30 4.339 -7.884 5.489 1.00 0.50 C ATOM 417 CG PHE A 30 3.319 -7.659 4.386 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.665 -8.729 3.795 1.00 0.50 C ATOM 419 CD2 PHE A 30 3.019 -6.377 3.948 1.00 0.42 C ATOM 420 CE1 PHE A 30 1.738 -8.519 2.801 1.00 0.53 C ATOM 421 CE2 PHE A 30 2.090 -6.166 2.956 1.00 0.45 C ATOM 422 CZ PHE A 30 1.450 -7.235 2.382 1.00 0.50 C ATOM 0 H PHE A 30 2.125 -9.024 6.116 1.00 0.56 H new ATOM 0 HA PHE A 30 4.470 -8.154 7.657 1.00 0.50 H new ATOM 0 HB2 PHE A 30 5.084 -7.089 5.451 1.00 0.50 H new ATOM 0 HB3 PHE A 30 4.863 -8.822 5.302 1.00 0.50 H new ATOM 0 HD1 PHE A 30 2.885 -9.736 4.118 1.00 0.50 H new ATOM 0 HD2 PHE A 30 3.523 -5.532 4.393 1.00 0.42 H new ATOM 0 HE1 PHE A 30 1.234 -9.360 2.347 1.00 0.53 H new ATOM 0 HE2 PHE A 30 1.865 -5.161 2.630 1.00 0.45 H new ATOM 0 HZ PHE A 30 0.721 -7.072 1.602 1.00 0.50 H new ATOM 432 N LEU A 31 2.022 -6.501 7.856 1.00 0.43 N ATOM 433 CA LEU A 31 1.352 -5.226 8.112 1.00 0.44 C ATOM 434 C LEU A 31 2.082 -4.361 9.142 1.00 0.52 C ATOM 435 O LEU A 31 1.927 -3.138 9.142 1.00 0.66 O ATOM 436 CB LEU A 31 -0.130 -5.410 8.497 1.00 0.52 C ATOM 437 CG LEU A 31 -1.087 -5.957 7.413 1.00 0.68 C ATOM 438 CD1 LEU A 31 -1.055 -5.103 6.160 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.817 -7.415 7.088 1.00 1.47 C ATOM 0 H LEU A 31 1.518 -7.321 8.194 1.00 0.43 H new ATOM 0 HA LEU A 31 1.385 -4.687 7.165 1.00 0.44 H new ATOM 0 HB2 LEU A 31 -0.174 -6.082 9.354 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.514 -4.445 8.828 1.00 0.52 H new ATOM 0 HG LEU A 31 -2.093 -5.903 7.830 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -1.740 -5.517 5.420 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -1.358 -4.085 6.405 1.00 0.88 H new ATOM 0 HD13 LEU A 31 -0.044 -5.092 5.753 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -1.515 -7.752 6.322 1.00 1.47 H new ATOM 0 HD22 LEU A 31 0.204 -7.523 6.722 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -0.946 -8.018 7.987 1.00 1.47 H new ATOM 451 N ASP A 32 2.868 -4.985 10.001 1.00 0.60 N ATOM 452 CA ASP A 32 3.639 -4.255 11.015 1.00 0.84 C ATOM 453 C ASP A 32 5.019 -3.834 10.494 1.00 0.71 C ATOM 454 O ASP A 32 5.717 -3.041 11.140 1.00 0.85 O ATOM 455 CB ASP A 32 3.790 -5.057 12.334 1.00 1.20 C ATOM 456 CG ASP A 32 4.602 -6.340 12.203 1.00 1.57 C ATOM 457 OD1 ASP A 32 5.854 -6.277 12.209 1.00 2.05 O ATOM 458 OD2 ASP A 32 4.010 -7.425 12.077 1.00 2.21 O ATOM 0 H ASP A 32 2.995 -5.997 10.024 1.00 0.60 H new ATOM 0 HA ASP A 32 3.065 -3.355 11.234 1.00 0.84 H new ATOM 0 HB2 ASP A 32 4.261 -4.418 13.081 1.00 1.20 H new ATOM 0 HB3 ASP A 32 2.797 -5.307 12.708 1.00 1.20 H new ATOM 463 N LEU A 33 5.409 -4.348 9.335 1.00 0.55 N ATOM 464 CA LEU A 33 6.705 -4.006 8.745 1.00 0.52 C ATOM 465 C LEU A 33 6.667 -2.603 8.181 1.00 0.51 C ATOM 466 O LEU A 33 6.019 -2.341 7.179 1.00 0.77 O ATOM 467 CB LEU A 33 7.156 -5.024 7.670 1.00 0.60 C ATOM 468 CG LEU A 33 7.766 -6.364 8.158 1.00 0.84 C ATOM 469 CD1 LEU A 33 9.026 -6.120 8.971 1.00 1.48 C ATOM 470 CD2 LEU A 33 6.770 -7.193 8.956 1.00 1.44 C ATOM 0 H LEU A 33 4.852 -5.001 8.784 1.00 0.55 H new ATOM 0 HA LEU A 33 7.447 -4.049 9.542 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.294 -5.256 7.045 1.00 0.60 H new ATOM 0 HB3 LEU A 33 7.891 -4.534 7.031 1.00 0.60 H new ATOM 0 HG LEU A 33 8.027 -6.937 7.268 1.00 0.84 H new ATOM 0 HD11 LEU A 33 9.436 -7.074 9.302 1.00 1.48 H new ATOM 0 HD12 LEU A 33 9.762 -5.603 8.355 1.00 1.48 H new ATOM 0 HD13 LEU A 33 8.785 -5.507 9.840 1.00 1.48 H new ATOM 0 HD21 LEU A 33 7.243 -8.121 9.276 1.00 1.44 H new ATOM 0 HD22 LEU A 33 6.447 -6.630 9.832 1.00 1.44 H new ATOM 0 HD23 LEU A 33 5.906 -7.422 8.333 1.00 1.44 H new ATOM 482 N ARG A 34 7.374 -1.717 8.820 1.00 0.35 N ATOM 483 CA ARG A 34 7.342 -0.312 8.484 1.00 0.37 C ATOM 484 C ARG A 34 8.120 -0.059 7.217 1.00 0.37 C ATOM 485 O ARG A 34 9.264 -0.483 7.108 1.00 0.49 O ATOM 486 CB ARG A 34 7.962 0.511 9.606 1.00 0.44 C ATOM 487 CG ARG A 34 7.329 0.311 10.971 1.00 0.53 C ATOM 488 CD ARG A 34 8.006 1.189 12.000 1.00 0.95 C ATOM 489 NE ARG A 34 7.878 2.602 11.649 1.00 1.56 N ATOM 490 CZ ARG A 34 8.761 3.560 11.928 1.00 2.31 C ATOM 491 NH1 ARG A 34 9.880 3.284 12.586 1.00 2.63 N ATOM 492 NH2 ARG A 34 8.526 4.795 11.523 1.00 3.28 N ATOM 0 H ARG A 34 7.996 -1.945 9.596 1.00 0.35 H new ATOM 0 HA ARG A 34 6.301 -0.021 8.342 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.022 0.266 9.674 1.00 0.44 H new ATOM 0 HB3 ARG A 34 7.895 1.566 9.342 1.00 0.44 H new ATOM 0 HG2 ARG A 34 6.266 0.548 10.924 1.00 0.53 H new ATOM 0 HG3 ARG A 34 7.410 -0.735 11.267 1.00 0.53 H new ATOM 0 HD2 ARG A 34 7.564 1.013 12.981 1.00 0.95 H new ATOM 0 HD3 ARG A 34 9.060 0.923 12.073 1.00 0.95 H new ATOM 0 HE ARG A 34 7.036 2.880 11.145 1.00 1.56 H new ATOM 0 HH11 ARG A 34 10.073 2.328 12.885 1.00 2.63 H new ATOM 0 HH12 ARG A 34 10.547 4.028 12.793 1.00 2.63 H new ATOM 0 HH21 ARG A 34 7.675 5.008 11.002 1.00 3.28 H new ATOM 0 HH22 ARG A 34 9.195 5.536 11.731 1.00 3.28 H new ATOM 506 N PHE A 35 7.529 0.676 6.284 1.00 0.32 N ATOM 507 CA PHE A 35 8.185 1.008 5.013 1.00 0.35 C ATOM 508 C PHE A 35 9.420 1.852 5.265 1.00 0.46 C ATOM 509 O PHE A 35 10.422 1.759 4.548 1.00 0.53 O ATOM 510 CB PHE A 35 7.238 1.753 4.075 1.00 0.33 C ATOM 511 CG PHE A 35 6.042 0.963 3.643 1.00 0.34 C ATOM 512 CD1 PHE A 35 6.193 -0.232 2.970 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.769 1.419 3.902 1.00 0.37 C ATOM 514 CE1 PHE A 35 5.098 -0.954 2.561 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.667 0.704 3.492 1.00 0.44 C ATOM 516 CZ PHE A 35 3.831 -0.485 2.821 1.00 0.53 C ATOM 0 H PHE A 35 6.589 1.059 6.379 1.00 0.32 H new ATOM 0 HA PHE A 35 8.474 0.072 4.535 1.00 0.35 H new ATOM 0 HB2 PHE A 35 6.897 2.662 4.570 1.00 0.33 H new ATOM 0 HB3 PHE A 35 7.793 2.062 3.189 1.00 0.33 H new ATOM 0 HD1 PHE A 35 7.185 -0.605 2.762 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.634 2.349 4.434 1.00 0.37 H new ATOM 0 HE1 PHE A 35 5.232 -1.888 2.036 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.674 1.076 3.697 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.968 -1.049 2.499 1.00 0.53 H new ATOM 526 N GLU A 36 9.330 2.648 6.315 1.00 0.59 N ATOM 527 CA GLU A 36 10.411 3.498 6.794 1.00 0.80 C ATOM 528 C GLU A 36 11.622 2.618 7.121 1.00 0.82 C ATOM 529 O GLU A 36 12.758 2.931 6.770 1.00 0.94 O ATOM 530 CB GLU A 36 9.892 4.232 8.066 1.00 1.02 C ATOM 531 CG GLU A 36 10.787 5.319 8.690 1.00 1.13 C ATOM 532 CD GLU A 36 12.084 4.820 9.308 1.00 1.46 C ATOM 533 OE1 GLU A 36 12.038 3.846 10.088 1.00 1.95 O ATOM 534 OE2 GLU A 36 13.164 5.352 8.989 1.00 1.87 O ATOM 0 H GLU A 36 8.481 2.725 6.875 1.00 0.59 H new ATOM 0 HA GLU A 36 10.715 4.230 6.046 1.00 0.80 H new ATOM 0 HB2 GLU A 36 8.934 4.689 7.820 1.00 1.02 H new ATOM 0 HB3 GLU A 36 9.699 3.479 8.830 1.00 1.02 H new ATOM 0 HG2 GLU A 36 11.029 6.052 7.921 1.00 1.13 H new ATOM 0 HG3 GLU A 36 10.215 5.840 9.458 1.00 1.13 H new ATOM 541 N ASP A 37 11.342 1.498 7.729 1.00 0.76 N ATOM 542 CA ASP A 37 12.365 0.601 8.212 1.00 0.84 C ATOM 543 C ASP A 37 12.820 -0.393 7.143 1.00 0.79 C ATOM 544 O ASP A 37 14.002 -0.677 7.022 1.00 0.97 O ATOM 545 CB ASP A 37 11.859 -0.122 9.457 1.00 0.93 C ATOM 546 CG ASP A 37 12.838 -1.120 10.006 1.00 1.26 C ATOM 547 OD1 ASP A 37 13.878 -0.710 10.562 1.00 1.31 O ATOM 548 OD2 ASP A 37 12.556 -2.325 9.931 1.00 1.98 O ATOM 0 H ASP A 37 10.390 1.176 7.906 1.00 0.76 H new ATOM 0 HA ASP A 37 13.242 1.195 8.469 1.00 0.84 H new ATOM 0 HB2 ASP A 37 11.631 0.614 10.228 1.00 0.93 H new ATOM 0 HB3 ASP A 37 10.926 -0.633 9.218 1.00 0.93 H new ATOM 553 N ILE A 38 11.895 -0.878 6.328 1.00 0.62 N ATOM 554 CA ILE A 38 12.227 -1.878 5.297 1.00 0.62 C ATOM 555 C ILE A 38 12.751 -1.260 3.980 1.00 0.63 C ATOM 556 O ILE A 38 12.579 -1.826 2.894 1.00 0.69 O ATOM 557 CB ILE A 38 11.080 -2.895 5.032 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.789 -2.188 4.578 1.00 0.55 C ATOM 559 CG2 ILE A 38 10.837 -3.730 6.284 1.00 0.72 C ATOM 560 CD1 ILE A 38 8.622 -3.124 4.299 1.00 0.65 C ATOM 0 H ILE A 38 10.913 -0.604 6.351 1.00 0.62 H new ATOM 0 HA ILE A 38 13.056 -2.442 5.726 1.00 0.62 H new ATOM 0 HB ILE A 38 11.384 -3.554 4.219 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.491 -1.475 5.347 1.00 0.55 H new ATOM 0 HG13 ILE A 38 10.002 -1.614 3.676 1.00 0.55 H new ATOM 0 HG21 ILE A 38 10.033 -4.442 6.096 1.00 0.72 H new ATOM 0 HG22 ILE A 38 11.747 -4.271 6.543 1.00 0.72 H new ATOM 0 HG23 ILE A 38 10.557 -3.075 7.109 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.756 -2.542 3.985 1.00 0.65 H new ATOM 0 HD12 ILE A 38 8.896 -3.822 3.508 1.00 0.65 H new ATOM 0 HD13 ILE A 38 8.377 -3.680 5.204 1.00 0.65 H new ATOM 572 N GLY A 39 13.444 -0.141 4.114 1.00 0.66 N ATOM 573 CA GLY A 39 14.116 0.518 3.005 1.00 0.76 C ATOM 574 C GLY A 39 13.226 0.906 1.845 1.00 0.64 C ATOM 575 O GLY A 39 13.629 0.774 0.684 1.00 0.74 O ATOM 0 H GLY A 39 13.557 0.341 5.006 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.606 1.416 3.381 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.901 -0.142 2.634 1.00 0.76 H new ATOM 579 N TYR A 40 12.043 1.379 2.128 1.00 0.50 N ATOM 580 CA TYR A 40 11.148 1.815 1.079 1.00 0.41 C ATOM 581 C TYR A 40 11.305 3.272 0.801 1.00 0.40 C ATOM 582 O TYR A 40 11.402 4.089 1.728 1.00 0.57 O ATOM 583 CB TYR A 40 9.690 1.552 1.428 1.00 0.43 C ATOM 584 CG TYR A 40 9.116 0.278 0.890 1.00 0.41 C ATOM 585 CD1 TYR A 40 9.609 -0.956 1.270 1.00 0.67 C ATOM 586 CD2 TYR A 40 8.041 0.318 0.009 1.00 0.65 C ATOM 587 CE1 TYR A 40 9.051 -2.120 0.792 1.00 0.99 C ATOM 588 CE2 TYR A 40 7.477 -0.835 -0.479 1.00 0.97 C ATOM 589 CZ TYR A 40 7.988 -2.059 -0.079 1.00 1.10 C ATOM 590 OH TYR A 40 7.431 -3.222 -0.546 1.00 1.52 O ATOM 0 H TYR A 40 11.672 1.474 3.073 1.00 0.50 H new ATOM 0 HA TYR A 40 11.417 1.237 0.195 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.590 1.545 2.513 1.00 0.43 H new ATOM 0 HB3 TYR A 40 9.091 2.384 1.059 1.00 0.43 H new ATOM 0 HD1 TYR A 40 10.445 -1.008 1.952 1.00 0.67 H new ATOM 0 HD2 TYR A 40 7.642 1.274 -0.297 1.00 0.65 H new ATOM 0 HE1 TYR A 40 9.446 -3.077 1.099 1.00 0.99 H new ATOM 0 HE2 TYR A 40 6.645 -0.788 -1.166 1.00 0.97 H new ATOM 0 HH TYR A 40 6.713 -3.506 0.058 1.00 1.52 H new ATOM 600 N ASP A 41 11.355 3.597 -0.452 1.00 0.45 N ATOM 601 CA ASP A 41 11.317 4.975 -0.875 1.00 0.57 C ATOM 602 C ASP A 41 9.902 5.324 -1.147 1.00 0.46 C ATOM 603 O ASP A 41 9.104 4.446 -1.538 1.00 0.44 O ATOM 604 CB ASP A 41 12.126 5.235 -2.154 1.00 0.78 C ATOM 605 CG ASP A 41 13.604 5.323 -1.933 1.00 1.35 C ATOM 606 OD1 ASP A 41 14.101 6.394 -1.536 1.00 1.88 O ATOM 607 OD2 ASP A 41 14.294 4.303 -2.123 1.00 2.04 O ATOM 0 H ASP A 41 11.423 2.923 -1.214 1.00 0.45 H new ATOM 0 HA ASP A 41 11.757 5.579 -0.082 1.00 0.57 H new ATOM 0 HB2 ASP A 41 11.923 4.437 -2.868 1.00 0.78 H new ATOM 0 HB3 ASP A 41 11.781 6.164 -2.607 1.00 0.78 H new ATOM 612 N SER A 42 9.559 6.571 -0.964 1.00 0.46 N ATOM 613 CA SER A 42 8.231 7.023 -1.268 1.00 0.47 C ATOM 614 C SER A 42 7.904 6.825 -2.747 1.00 0.45 C ATOM 615 O SER A 42 6.785 6.536 -3.090 1.00 0.49 O ATOM 616 CB SER A 42 8.002 8.459 -0.774 1.00 0.66 C ATOM 617 OG SER A 42 9.251 9.241 -0.844 1.00 1.03 O ATOM 0 H SER A 42 10.184 7.293 -0.605 1.00 0.46 H new ATOM 0 HA SER A 42 7.521 6.404 -0.719 1.00 0.47 H new ATOM 0 HB2 SER A 42 7.233 8.939 -1.379 1.00 0.66 H new ATOM 0 HB3 SER A 42 7.635 8.441 0.252 1.00 0.66 H new ATOM 622 N LEU A 43 8.932 6.889 -3.593 1.00 0.51 N ATOM 623 CA LEU A 43 8.792 6.687 -5.034 1.00 0.63 C ATOM 624 C LEU A 43 8.209 5.299 -5.348 1.00 0.56 C ATOM 625 O LEU A 43 7.498 5.116 -6.331 1.00 0.61 O ATOM 626 CB LEU A 43 10.152 6.871 -5.721 1.00 0.82 C ATOM 627 CG LEU A 43 10.187 6.669 -7.245 1.00 1.11 C ATOM 628 CD1 LEU A 43 9.241 7.631 -7.953 1.00 1.63 C ATOM 629 CD2 LEU A 43 11.604 6.833 -7.768 1.00 1.86 C ATOM 0 H LEU A 43 9.888 7.083 -3.297 1.00 0.51 H new ATOM 0 HA LEU A 43 8.096 7.432 -5.420 1.00 0.63 H new ATOM 0 HB2 LEU A 43 10.511 7.877 -5.502 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.859 6.175 -5.269 1.00 0.82 H new ATOM 0 HG LEU A 43 9.850 5.654 -7.457 1.00 1.11 H new ATOM 0 HD11 LEU A 43 9.289 7.463 -9.029 1.00 1.63 H new ATOM 0 HD12 LEU A 43 8.222 7.462 -7.604 1.00 1.63 H new ATOM 0 HD13 LEU A 43 9.534 8.658 -7.733 1.00 1.63 H new ATOM 0 HD21 LEU A 43 11.612 6.687 -8.848 1.00 1.86 H new ATOM 0 HD22 LEU A 43 11.964 7.835 -7.534 1.00 1.86 H new ATOM 0 HD23 LEU A 43 12.253 6.095 -7.297 1.00 1.86 H new ATOM 641 N ALA A 44 8.495 4.340 -4.500 1.00 0.50 N ATOM 642 CA ALA A 44 7.963 3.008 -4.667 1.00 0.48 C ATOM 643 C ALA A 44 6.583 2.937 -4.034 1.00 0.41 C ATOM 644 O ALA A 44 5.628 2.463 -4.637 1.00 0.47 O ATOM 645 CB ALA A 44 8.889 1.990 -4.026 1.00 0.51 C ATOM 0 H ALA A 44 9.096 4.458 -3.684 1.00 0.50 H new ATOM 0 HA ALA A 44 7.885 2.780 -5.730 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.477 0.989 -4.158 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.871 2.044 -4.497 1.00 0.51 H new ATOM 0 HB3 ALA A 44 8.985 2.205 -2.962 1.00 0.51 H new ATOM 651 N LEU A 45 6.490 3.484 -2.838 1.00 0.34 N ATOM 652 CA LEU A 45 5.270 3.464 -2.043 1.00 0.31 C ATOM 653 C LEU A 45 4.101 4.196 -2.747 1.00 0.32 C ATOM 654 O LEU A 45 2.977 3.689 -2.798 1.00 0.34 O ATOM 655 CB LEU A 45 5.556 4.085 -0.673 1.00 0.29 C ATOM 656 CG LEU A 45 4.396 4.123 0.314 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.874 2.722 0.575 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.842 4.779 1.609 1.00 0.86 C ATOM 0 H LEU A 45 7.267 3.962 -2.382 1.00 0.34 H new ATOM 0 HA LEU A 45 4.957 2.427 -1.920 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.376 3.534 -0.214 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.905 5.106 -0.828 1.00 0.29 H new ATOM 0 HG LEU A 45 3.585 4.711 -0.116 1.00 0.33 H new ATOM 0 HD11 LEU A 45 3.046 2.768 1.282 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.528 2.282 -0.361 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.673 2.108 0.991 1.00 0.86 H new ATOM 0 HD21 LEU A 45 4.008 4.803 2.311 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.664 4.208 2.042 1.00 0.86 H new ATOM 0 HD23 LEU A 45 5.175 5.797 1.406 1.00 0.86 H new ATOM 670 N MET A 46 4.392 5.367 -3.306 1.00 0.35 N ATOM 671 CA MET A 46 3.399 6.195 -4.023 1.00 0.39 C ATOM 672 C MET A 46 2.903 5.470 -5.254 1.00 0.41 C ATOM 673 O MET A 46 1.752 5.604 -5.648 1.00 0.46 O ATOM 674 CB MET A 46 4.026 7.521 -4.483 1.00 0.46 C ATOM 675 CG MET A 46 4.502 8.445 -3.382 1.00 0.50 C ATOM 676 SD MET A 46 3.173 9.232 -2.466 1.00 0.85 S ATOM 677 CE MET A 46 4.127 10.233 -1.317 1.00 1.73 C ATOM 0 H MET A 46 5.325 5.779 -3.280 1.00 0.35 H new ATOM 0 HA MET A 46 2.576 6.389 -3.335 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.872 7.295 -5.132 1.00 0.46 H new ATOM 0 HB3 MET A 46 3.294 8.056 -5.088 1.00 0.46 H new ATOM 0 HG2 MET A 46 5.122 7.878 -2.688 1.00 0.50 H new ATOM 0 HG3 MET A 46 5.136 9.217 -3.818 1.00 0.50 H new ATOM 0 HE1 MET A 46 3.875 9.953 -0.294 1.00 1.73 H new ATOM 0 HE2 MET A 46 5.191 10.068 -1.487 1.00 1.73 H new ATOM 0 HE3 MET A 46 3.894 11.286 -1.472 1.00 1.73 H new ATOM 687 N GLU A 47 3.784 4.693 -5.837 1.00 0.40 N ATOM 688 CA GLU A 47 3.521 3.964 -7.055 1.00 0.44 C ATOM 689 C GLU A 47 2.567 2.795 -6.716 1.00 0.42 C ATOM 690 O GLU A 47 1.569 2.567 -7.404 1.00 0.50 O ATOM 691 CB GLU A 47 4.881 3.491 -7.597 1.00 0.49 C ATOM 692 CG GLU A 47 5.004 3.332 -9.114 1.00 0.71 C ATOM 693 CD GLU A 47 4.147 2.247 -9.713 1.00 0.88 C ATOM 694 OE1 GLU A 47 4.530 1.072 -9.658 1.00 1.63 O ATOM 695 OE2 GLU A 47 3.040 2.551 -10.197 1.00 1.43 O ATOM 0 H GLU A 47 4.724 4.547 -5.470 1.00 0.40 H new ATOM 0 HA GLU A 47 3.036 4.567 -7.822 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.642 4.198 -7.267 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.115 2.532 -7.135 1.00 0.49 H new ATOM 0 HG2 GLU A 47 4.745 4.280 -9.586 1.00 0.71 H new ATOM 0 HG3 GLU A 47 6.046 3.128 -9.359 1.00 0.71 H new ATOM 702 N THR A 48 2.865 2.104 -5.616 1.00 0.38 N ATOM 703 CA THR A 48 2.005 1.055 -5.081 1.00 0.38 C ATOM 704 C THR A 48 0.607 1.631 -4.786 1.00 0.37 C ATOM 705 O THR A 48 -0.415 1.093 -5.244 1.00 0.41 O ATOM 706 CB THR A 48 2.616 0.524 -3.765 1.00 0.39 C ATOM 707 OG1 THR A 48 3.917 0.001 -4.019 1.00 0.47 O ATOM 708 CG2 THR A 48 1.751 -0.562 -3.143 1.00 0.42 C ATOM 0 H THR A 48 3.713 2.258 -5.071 1.00 0.38 H new ATOM 0 HA THR A 48 1.921 0.248 -5.809 1.00 0.38 H new ATOM 0 HB THR A 48 2.674 1.356 -3.064 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.540 0.739 -4.182 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.213 -0.911 -2.219 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.762 -0.159 -2.924 1.00 0.42 H new ATOM 0 HG23 THR A 48 1.657 -1.396 -3.839 1.00 0.42 H new ATOM 716 N ALA A 49 0.585 2.721 -4.022 1.00 0.35 N ATOM 717 CA ALA A 49 -0.644 3.385 -3.628 1.00 0.38 C ATOM 718 C ALA A 49 -1.473 3.785 -4.840 1.00 0.40 C ATOM 719 O ALA A 49 -2.638 3.405 -4.939 1.00 0.42 O ATOM 720 CB ALA A 49 -0.339 4.601 -2.761 1.00 0.42 C ATOM 0 H ALA A 49 1.428 3.167 -3.659 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.233 2.678 -3.043 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.272 5.087 -2.475 1.00 0.42 H new ATOM 0 HB2 ALA A 49 0.195 4.284 -1.865 1.00 0.42 H new ATOM 0 HB3 ALA A 49 0.278 5.303 -3.322 1.00 0.42 H new ATOM 726 N ALA A 50 -0.848 4.487 -5.787 1.00 0.43 N ATOM 727 CA ALA A 50 -1.542 4.979 -6.976 1.00 0.48 C ATOM 728 C ALA A 50 -2.112 3.848 -7.814 1.00 0.47 C ATOM 729 O ALA A 50 -3.185 4.007 -8.430 1.00 0.51 O ATOM 730 CB ALA A 50 -0.650 5.874 -7.804 1.00 0.58 C ATOM 0 H ALA A 50 0.143 4.728 -5.752 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.384 5.576 -6.626 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.197 6.222 -8.680 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.339 6.731 -7.206 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.230 5.316 -8.124 1.00 0.58 H new ATOM 736 N ARG A 51 -1.410 2.705 -7.845 1.00 0.46 N ATOM 737 CA ARG A 51 -1.930 1.513 -8.510 1.00 0.51 C ATOM 738 C ARG A 51 -3.262 1.133 -7.908 1.00 0.49 C ATOM 739 O ARG A 51 -4.261 1.014 -8.607 1.00 0.62 O ATOM 740 CB ARG A 51 -0.990 0.304 -8.385 1.00 0.57 C ATOM 741 CG ARG A 51 0.167 0.253 -9.355 1.00 0.79 C ATOM 742 CD ARG A 51 0.905 -1.073 -9.200 1.00 0.80 C ATOM 743 NE ARG A 51 1.776 -1.365 -10.337 1.00 1.38 N ATOM 744 CZ ARG A 51 2.122 -2.595 -10.749 1.00 1.81 C ATOM 745 NH1 ARG A 51 1.726 -3.667 -10.062 1.00 1.82 N ATOM 746 NH2 ARG A 51 2.856 -2.745 -11.849 1.00 2.77 N ATOM 0 H ARG A 51 -0.490 2.587 -7.420 1.00 0.46 H new ATOM 0 HA ARG A 51 -2.027 1.764 -9.566 1.00 0.51 H new ATOM 0 HB2 ARG A 51 -0.588 0.286 -7.372 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -1.581 -0.603 -8.509 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -0.197 0.361 -10.377 1.00 0.79 H new ATOM 0 HG3 ARG A 51 0.848 1.084 -9.169 1.00 0.79 H new ATOM 0 HD2 ARG A 51 1.500 -1.049 -8.287 1.00 0.80 H new ATOM 0 HD3 ARG A 51 0.179 -1.878 -9.086 1.00 0.80 H new ATOM 0 HE ARG A 51 2.150 -0.572 -10.858 1.00 1.38 H new ATOM 0 HH11 ARG A 51 1.159 -3.553 -9.222 1.00 1.82 H new ATOM 0 HH12 ARG A 51 1.990 -4.601 -10.377 1.00 1.82 H new ATOM 0 HH21 ARG A 51 3.155 -1.926 -12.378 1.00 2.77 H new ATOM 0 HH22 ARG A 51 3.119 -3.679 -12.163 1.00 2.77 H new ATOM 760 N LEU A 52 -3.271 0.994 -6.597 1.00 0.41 N ATOM 761 CA LEU A 52 -4.449 0.576 -5.864 1.00 0.40 C ATOM 762 C LEU A 52 -5.578 1.588 -5.974 1.00 0.37 C ATOM 763 O LEU A 52 -6.750 1.204 -6.121 1.00 0.41 O ATOM 764 CB LEU A 52 -4.095 0.302 -4.407 1.00 0.39 C ATOM 765 CG LEU A 52 -3.099 -0.837 -4.183 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.724 -0.934 -2.718 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.678 -2.161 -4.682 1.00 0.56 C ATOM 0 H LEU A 52 -2.457 1.169 -6.008 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.810 -0.348 -6.315 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.685 1.213 -3.972 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.012 0.074 -3.863 1.00 0.39 H new ATOM 0 HG LEU A 52 -2.195 -0.623 -4.754 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -2.015 -1.750 -2.577 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.269 0.003 -2.396 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.619 -1.125 -2.125 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.956 -2.960 -4.515 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.597 -2.383 -4.140 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.894 -2.085 -5.748 1.00 0.56 H new ATOM 779 N GLU A 53 -5.236 2.871 -5.940 1.00 0.37 N ATOM 780 CA GLU A 53 -6.234 3.913 -6.056 1.00 0.38 C ATOM 781 C GLU A 53 -6.943 3.836 -7.397 1.00 0.40 C ATOM 782 O GLU A 53 -8.155 3.747 -7.451 1.00 0.44 O ATOM 783 CB GLU A 53 -5.655 5.294 -5.948 1.00 0.46 C ATOM 784 CG GLU A 53 -4.798 5.603 -4.760 1.00 0.64 C ATOM 785 CD GLU A 53 -4.233 6.991 -4.894 1.00 1.43 C ATOM 786 OE1 GLU A 53 -5.000 7.960 -4.763 1.00 1.52 O ATOM 787 OE2 GLU A 53 -3.049 7.145 -5.195 1.00 2.19 O ATOM 0 H GLU A 53 -4.279 3.207 -5.833 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.923 3.744 -5.228 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -5.063 5.480 -6.844 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -6.481 6.005 -5.958 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -5.385 5.525 -3.845 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -3.990 4.876 -4.683 1.00 0.64 H new ATOM 794 N SER A 54 -6.167 3.830 -8.463 1.00 0.44 N ATOM 795 CA SER A 54 -6.689 3.848 -9.829 1.00 0.51 C ATOM 796 C SER A 54 -7.411 2.532 -10.176 1.00 0.51 C ATOM 797 O SER A 54 -8.297 2.483 -11.043 1.00 0.58 O ATOM 798 CB SER A 54 -5.520 4.070 -10.793 1.00 0.61 C ATOM 799 OG SER A 54 -4.714 5.165 -10.360 1.00 1.18 O ATOM 0 H SER A 54 -5.148 3.812 -8.413 1.00 0.44 H new ATOM 0 HA SER A 54 -7.417 4.654 -9.918 1.00 0.51 H new ATOM 0 HB2 SER A 54 -4.914 3.166 -10.852 1.00 0.61 H new ATOM 0 HB3 SER A 54 -5.900 4.265 -11.796 1.00 0.61 H new ATOM 0 HG SER A 54 -4.066 4.852 -9.695 1.00 1.18 H new ATOM 805 N ARG A 55 -7.035 1.486 -9.495 1.00 0.49 N ATOM 806 CA ARG A 55 -7.566 0.170 -9.747 1.00 0.53 C ATOM 807 C ARG A 55 -8.892 -0.072 -9.021 1.00 0.54 C ATOM 808 O ARG A 55 -9.770 -0.757 -9.540 1.00 0.67 O ATOM 809 CB ARG A 55 -6.508 -0.857 -9.371 1.00 0.60 C ATOM 810 CG ARG A 55 -6.891 -2.301 -9.516 1.00 0.76 C ATOM 811 CD ARG A 55 -5.708 -3.165 -9.158 1.00 0.93 C ATOM 812 NE ARG A 55 -6.060 -4.566 -9.025 1.00 1.46 N ATOM 813 CZ ARG A 55 -5.446 -5.403 -8.192 1.00 2.05 C ATOM 814 NH1 ARG A 55 -4.285 -5.065 -7.640 1.00 2.15 N ATOM 815 NH2 ARG A 55 -5.944 -6.589 -7.962 1.00 2.93 N ATOM 0 H ARG A 55 -6.346 1.520 -8.743 1.00 0.49 H new ATOM 0 HA ARG A 55 -7.800 0.075 -10.807 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -5.625 -0.676 -9.983 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.218 -0.684 -8.335 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -7.736 -2.533 -8.867 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -7.209 -2.505 -10.538 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -4.940 -3.058 -9.924 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -5.275 -2.812 -8.222 1.00 0.93 H new ATOM 0 HE ARG A 55 -6.819 -4.929 -9.601 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -3.862 -4.162 -7.854 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -3.817 -5.709 -7.002 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -6.808 -6.877 -8.422 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -5.469 -7.226 -7.323 1.00 2.93 H new ATOM 829 N TYR A 56 -9.044 0.482 -7.837 1.00 0.51 N ATOM 830 CA TYR A 56 -10.274 0.268 -7.074 1.00 0.59 C ATOM 831 C TYR A 56 -11.144 1.508 -6.955 1.00 0.64 C ATOM 832 O TYR A 56 -12.277 1.434 -6.473 1.00 0.81 O ATOM 833 CB TYR A 56 -9.985 -0.364 -5.716 1.00 0.66 C ATOM 834 CG TYR A 56 -9.601 -1.820 -5.825 1.00 0.71 C ATOM 835 CD1 TYR A 56 -8.293 -2.178 -6.103 1.00 0.71 C ATOM 836 CD2 TYR A 56 -10.532 -2.832 -5.634 1.00 0.89 C ATOM 837 CE1 TYR A 56 -7.919 -3.499 -6.192 1.00 0.82 C ATOM 838 CE2 TYR A 56 -10.165 -4.161 -5.718 1.00 0.99 C ATOM 839 CZ TYR A 56 -8.935 -4.507 -6.051 1.00 0.95 C ATOM 840 OH TYR A 56 -8.475 -5.815 -6.093 1.00 1.09 O ATOM 0 H TYR A 56 -8.350 1.075 -7.381 1.00 0.51 H new ATOM 0 HA TYR A 56 -10.866 -0.441 -7.652 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -9.180 0.185 -5.227 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -10.866 -0.271 -5.081 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -7.553 -1.406 -6.253 1.00 0.71 H new ATOM 0 HD2 TYR A 56 -11.559 -2.576 -5.416 1.00 0.89 H new ATOM 0 HE1 TYR A 56 -6.888 -3.772 -6.363 1.00 0.82 H new ATOM 0 HE2 TYR A 56 -10.895 -4.929 -5.508 1.00 0.99 H new ATOM 0 HH TYR A 56 -7.529 -5.837 -5.838 1.00 1.09 H new ATOM 850 N GLY A 57 -10.630 2.629 -7.391 1.00 0.59 N ATOM 851 CA GLY A 57 -11.406 3.843 -7.385 1.00 0.67 C ATOM 852 C GLY A 57 -11.368 4.555 -6.054 1.00 0.66 C ATOM 853 O GLY A 57 -12.412 4.853 -5.475 1.00 0.88 O ATOM 0 H GLY A 57 -9.682 2.727 -7.753 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -11.032 4.512 -8.160 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.440 3.609 -7.637 1.00 0.67 H new ATOM 857 N VAL A 58 -10.179 4.815 -5.552 1.00 0.49 N ATOM 858 CA VAL A 58 -10.023 5.541 -4.295 1.00 0.47 C ATOM 859 C VAL A 58 -9.035 6.676 -4.470 1.00 0.44 C ATOM 860 O VAL A 58 -8.459 6.836 -5.556 1.00 0.46 O ATOM 861 CB VAL A 58 -9.608 4.652 -3.065 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.591 3.539 -2.850 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.213 4.075 -3.216 1.00 0.64 C ATOM 0 H VAL A 58 -9.301 4.537 -5.991 1.00 0.49 H new ATOM 0 HA VAL A 58 -11.015 5.925 -4.056 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.609 5.309 -2.195 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -10.281 2.940 -1.994 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.579 3.958 -2.661 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.628 2.910 -3.739 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -7.973 3.469 -2.342 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -8.171 3.454 -4.111 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.491 4.887 -3.304 1.00 0.64 H new ATOM 873 N SER A 59 -8.855 7.469 -3.444 1.00 0.46 N ATOM 874 CA SER A 59 -7.900 8.539 -3.481 1.00 0.54 C ATOM 875 C SER A 59 -7.107 8.627 -2.184 1.00 0.51 C ATOM 876 O SER A 59 -7.660 8.872 -1.107 1.00 0.66 O ATOM 877 CB SER A 59 -8.595 9.858 -3.787 1.00 0.73 C ATOM 878 OG SER A 59 -9.269 9.779 -5.039 1.00 1.33 O ATOM 0 H SER A 59 -9.366 7.389 -2.565 1.00 0.46 H new ATOM 0 HA SER A 59 -7.189 8.328 -4.280 1.00 0.54 H new ATOM 0 HB2 SER A 59 -9.307 10.094 -2.996 1.00 0.73 H new ATOM 0 HB3 SER A 59 -7.864 10.666 -3.809 1.00 0.73 H new ATOM 0 HG SER A 59 -9.714 10.632 -5.225 1.00 1.33 H new ATOM 884 N ILE A 60 -5.831 8.390 -2.302 1.00 0.47 N ATOM 885 CA ILE A 60 -4.893 8.505 -1.218 1.00 0.44 C ATOM 886 C ILE A 60 -3.967 9.672 -1.578 1.00 0.35 C ATOM 887 O ILE A 60 -3.060 9.515 -2.407 1.00 0.37 O ATOM 888 CB ILE A 60 -4.038 7.195 -1.035 1.00 0.52 C ATOM 889 CG1 ILE A 60 -4.941 5.949 -0.884 1.00 0.73 C ATOM 890 CG2 ILE A 60 -3.080 7.310 0.166 1.00 0.50 C ATOM 891 CD1 ILE A 60 -5.893 5.989 0.298 1.00 0.61 C ATOM 0 H ILE A 60 -5.401 8.103 -3.181 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.425 8.667 -0.280 1.00 0.44 H new ATOM 0 HB ILE A 60 -3.439 7.076 -1.938 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -5.524 5.828 -1.797 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -4.307 5.068 -0.791 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.506 6.389 0.263 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.399 8.147 0.010 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -3.656 7.476 1.076 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -6.484 5.073 0.321 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -5.322 6.075 1.222 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -6.558 6.847 0.201 1.00 0.61 H new ATOM 903 N PRO A 61 -4.241 10.875 -1.033 1.00 0.38 N ATOM 904 CA PRO A 61 -3.449 12.087 -1.322 1.00 0.40 C ATOM 905 C PRO A 61 -1.978 11.873 -0.982 1.00 0.34 C ATOM 906 O PRO A 61 -1.679 11.158 -0.043 1.00 0.30 O ATOM 907 CB PRO A 61 -4.069 13.138 -0.392 1.00 0.52 C ATOM 908 CG PRO A 61 -5.445 12.645 -0.128 1.00 0.57 C ATOM 909 CD PRO A 61 -5.339 11.153 -0.089 1.00 0.50 C ATOM 0 HA PRO A 61 -3.474 12.371 -2.374 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.499 13.234 0.532 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.084 14.122 -0.861 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.827 13.035 0.815 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.134 12.969 -0.909 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -5.111 10.790 0.913 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.268 10.674 -0.398 1.00 0.50 H new ATOM 917 N ASP A 62 -1.082 12.517 -1.723 1.00 0.43 N ATOM 918 CA ASP A 62 0.385 12.320 -1.587 1.00 0.48 C ATOM 919 C ASP A 62 0.856 12.515 -0.147 1.00 0.43 C ATOM 920 O ASP A 62 1.664 11.743 0.355 1.00 0.47 O ATOM 921 CB ASP A 62 1.191 13.260 -2.527 1.00 0.71 C ATOM 922 CG ASP A 62 1.306 14.700 -2.030 1.00 1.29 C ATOM 923 OD1 ASP A 62 0.329 15.482 -2.156 1.00 1.64 O ATOM 924 OD2 ASP A 62 2.382 15.065 -1.500 1.00 2.10 O ATOM 0 H ASP A 62 -1.338 13.195 -2.441 1.00 0.43 H new ATOM 0 HA ASP A 62 0.576 11.288 -1.881 1.00 0.48 H new ATOM 0 HB2 ASP A 62 2.193 12.852 -2.657 1.00 0.71 H new ATOM 0 HB3 ASP A 62 0.719 13.264 -3.509 1.00 0.71 H new ATOM 929 N ASP A 63 0.289 13.493 0.531 1.00 0.46 N ATOM 930 CA ASP A 63 0.679 13.807 1.897 1.00 0.55 C ATOM 931 C ASP A 63 0.247 12.689 2.836 1.00 0.46 C ATOM 932 O ASP A 63 0.948 12.344 3.798 1.00 0.52 O ATOM 933 CB ASP A 63 0.070 15.149 2.327 1.00 0.78 C ATOM 934 CG ASP A 63 0.495 15.581 3.707 1.00 1.38 C ATOM 935 OD1 ASP A 63 1.611 16.117 3.856 1.00 1.57 O ATOM 936 OD2 ASP A 63 -0.282 15.408 4.668 1.00 2.18 O ATOM 0 H ASP A 63 -0.449 14.090 0.157 1.00 0.46 H new ATOM 0 HA ASP A 63 1.764 13.894 1.945 1.00 0.55 H new ATOM 0 HB2 ASP A 63 0.357 15.917 1.609 1.00 0.78 H new ATOM 0 HB3 ASP A 63 -1.017 15.074 2.296 1.00 0.78 H new ATOM 941 N VAL A 64 -0.866 12.076 2.507 1.00 0.42 N ATOM 942 CA VAL A 64 -1.429 10.995 3.289 1.00 0.43 C ATOM 943 C VAL A 64 -0.808 9.653 2.847 1.00 0.38 C ATOM 944 O VAL A 64 -0.750 8.690 3.611 1.00 0.47 O ATOM 945 CB VAL A 64 -2.982 10.961 3.164 1.00 0.51 C ATOM 946 CG1 VAL A 64 -3.596 9.915 4.075 1.00 0.60 C ATOM 947 CG2 VAL A 64 -3.567 12.330 3.466 1.00 0.58 C ATOM 0 H VAL A 64 -1.414 12.315 1.680 1.00 0.42 H new ATOM 0 HA VAL A 64 -1.191 11.163 4.339 1.00 0.43 H new ATOM 0 HB VAL A 64 -3.223 10.688 2.137 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -4.680 9.922 3.959 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -3.209 8.931 3.811 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -3.341 10.139 5.111 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.652 12.290 3.375 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -3.299 12.624 4.481 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -3.170 13.059 2.760 1.00 0.58 H new ATOM 957 N ALA A 65 -0.305 9.622 1.633 1.00 0.31 N ATOM 958 CA ALA A 65 0.392 8.463 1.111 1.00 0.35 C ATOM 959 C ALA A 65 1.776 8.405 1.716 1.00 0.43 C ATOM 960 O ALA A 65 2.294 7.356 1.997 1.00 0.53 O ATOM 961 CB ALA A 65 0.457 8.503 -0.406 1.00 0.40 C ATOM 0 H ALA A 65 -0.367 10.400 0.977 1.00 0.31 H new ATOM 0 HA ALA A 65 -0.155 7.561 1.384 1.00 0.35 H new ATOM 0 HB1 ALA A 65 0.985 7.622 -0.771 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.554 8.515 -0.813 1.00 0.40 H new ATOM 0 HB3 ALA A 65 0.987 9.401 -0.724 1.00 0.40 H new ATOM 967 N GLY A 66 2.352 9.562 1.959 1.00 0.48 N ATOM 968 CA GLY A 66 3.623 9.624 2.656 1.00 0.61 C ATOM 969 C GLY A 66 3.436 9.384 4.157 1.00 0.63 C ATOM 970 O GLY A 66 4.395 9.275 4.915 1.00 0.88 O ATOM 0 H GLY A 66 1.967 10.467 1.688 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.304 8.878 2.246 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.084 10.598 2.494 1.00 0.61 H new ATOM 974 N ARG A 67 2.177 9.289 4.567 1.00 0.56 N ATOM 975 CA ARG A 67 1.797 9.052 5.954 1.00 0.63 C ATOM 976 C ARG A 67 1.678 7.536 6.221 1.00 0.51 C ATOM 977 O ARG A 67 1.601 7.097 7.382 1.00 0.69 O ATOM 978 CB ARG A 67 0.435 9.731 6.247 1.00 0.84 C ATOM 979 CG ARG A 67 -0.093 9.537 7.662 1.00 1.49 C ATOM 980 CD ARG A 67 -1.595 9.782 7.744 1.00 2.24 C ATOM 981 NE ARG A 67 -2.134 9.447 9.075 1.00 2.85 N ATOM 982 CZ ARG A 67 -2.434 8.197 9.512 1.00 3.81 C ATOM 983 NH1 ARG A 67 -2.248 7.140 8.721 1.00 4.32 N ATOM 984 NH2 ARG A 67 -2.915 8.022 10.736 1.00 4.63 N ATOM 0 H ARG A 67 1.380 9.376 3.936 1.00 0.56 H new ATOM 0 HA ARG A 67 2.564 9.473 6.604 1.00 0.63 H new ATOM 0 HB2 ARG A 67 0.531 10.800 6.055 1.00 0.84 H new ATOM 0 HB3 ARG A 67 -0.304 9.346 5.544 1.00 0.84 H new ATOM 0 HG2 ARG A 67 0.129 8.524 7.997 1.00 1.49 H new ATOM 0 HG3 ARG A 67 0.424 10.217 8.339 1.00 1.49 H new ATOM 0 HD2 ARG A 67 -1.805 10.828 7.520 1.00 2.24 H new ATOM 0 HD3 ARG A 67 -2.102 9.185 6.986 1.00 2.24 H new ATOM 0 HE ARG A 67 -2.295 10.219 9.722 1.00 2.85 H new ATOM 0 HH11 ARG A 67 -1.878 7.267 7.779 1.00 4.32 H new ATOM 0 HH12 ARG A 67 -2.476 6.205 9.058 1.00 4.32 H new ATOM 0 HH21 ARG A 67 -3.059 8.826 11.347 1.00 4.63 H new ATOM 0 HH22 ARG A 67 -3.141 7.084 11.066 1.00 4.63 H new ATOM 998 N VAL A 68 1.661 6.728 5.163 1.00 0.39 N ATOM 999 CA VAL A 68 1.485 5.294 5.343 1.00 0.37 C ATOM 1000 C VAL A 68 2.795 4.601 5.746 1.00 0.38 C ATOM 1001 O VAL A 68 3.531 4.059 4.941 1.00 0.58 O ATOM 1002 CB VAL A 68 0.714 4.586 4.167 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.652 5.208 4.008 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.438 4.627 2.837 1.00 0.42 C ATOM 0 H VAL A 68 1.764 7.034 4.196 1.00 0.39 H new ATOM 0 HA VAL A 68 0.810 5.177 6.191 1.00 0.37 H new ATOM 0 HB VAL A 68 0.640 3.535 4.446 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.183 4.716 3.193 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -1.216 5.089 4.933 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.545 6.269 3.783 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.840 4.118 2.081 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.593 5.664 2.539 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.403 4.129 2.932 1.00 0.42 H new ATOM 1014 N ASP A 69 3.099 4.771 7.015 1.00 0.43 N ATOM 1015 CA ASP A 69 4.297 4.256 7.676 1.00 0.52 C ATOM 1016 C ASP A 69 4.387 2.733 7.557 1.00 0.35 C ATOM 1017 O ASP A 69 5.454 2.173 7.277 1.00 0.33 O ATOM 1018 CB ASP A 69 4.245 4.667 9.151 1.00 0.81 C ATOM 1019 CG ASP A 69 5.498 4.344 9.921 1.00 1.27 C ATOM 1020 OD1 ASP A 69 6.417 5.199 9.962 1.00 1.49 O ATOM 1021 OD2 ASP A 69 5.578 3.270 10.535 1.00 2.03 O ATOM 0 H ASP A 69 2.496 5.294 7.649 1.00 0.43 H new ATOM 0 HA ASP A 69 5.181 4.673 7.194 1.00 0.52 H new ATOM 0 HB2 ASP A 69 4.059 5.739 9.212 1.00 0.81 H new ATOM 0 HB3 ASP A 69 3.400 4.169 9.627 1.00 0.81 H new ATOM 1026 N THR A 70 3.274 2.081 7.761 1.00 0.32 N ATOM 1027 CA THR A 70 3.185 0.650 7.672 1.00 0.27 C ATOM 1028 C THR A 70 2.185 0.292 6.572 1.00 0.25 C ATOM 1029 O THR A 70 1.382 1.153 6.159 1.00 0.28 O ATOM 1030 CB THR A 70 2.681 0.058 9.014 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.420 0.664 9.363 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.689 0.278 10.132 1.00 0.41 C ATOM 0 H THR A 70 2.392 2.536 7.997 1.00 0.32 H new ATOM 0 HA THR A 70 4.170 0.241 7.449 1.00 0.27 H new ATOM 0 HB THR A 70 2.553 -1.017 8.887 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.178 0.412 10.279 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.304 -0.149 11.058 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.631 -0.206 9.873 1.00 0.41 H new ATOM 0 HG23 THR A 70 3.855 1.347 10.267 1.00 0.41 H new ATOM 1040 N PRO A 71 2.192 -0.969 6.068 1.00 0.26 N ATOM 1041 CA PRO A 71 1.212 -1.422 5.082 1.00 0.27 C ATOM 1042 C PRO A 71 -0.186 -1.372 5.670 1.00 0.25 C ATOM 1043 O PRO A 71 -1.177 -1.217 4.949 1.00 0.27 O ATOM 1044 CB PRO A 71 1.619 -2.873 4.798 1.00 0.33 C ATOM 1045 CG PRO A 71 3.036 -2.956 5.228 1.00 0.37 C ATOM 1046 CD PRO A 71 3.163 -2.024 6.386 1.00 0.31 C ATOM 0 HA PRO A 71 1.197 -0.804 4.184 1.00 0.27 H new ATOM 0 HB2 PRO A 71 0.995 -3.575 5.351 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.511 -3.115 3.741 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.299 -3.974 5.515 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.708 -2.669 4.419 1.00 0.37 H new ATOM 0 HD2 PRO A 71 2.928 -2.518 7.329 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.174 -1.628 6.476 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.249 -1.470 7.000 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.487 -1.382 7.724 1.00 0.28 C ATOM 1056 C ARG A 72 -2.118 -0.017 7.507 1.00 0.27 C ATOM 1057 O ARG A 72 -3.302 0.066 7.304 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.280 -1.672 9.223 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.533 -1.487 10.090 1.00 0.80 C ATOM 1060 CD ARG A 72 -3.704 -2.357 9.626 1.00 1.03 C ATOM 1061 NE ARG A 72 -3.434 -3.798 9.742 1.00 1.35 N ATOM 1062 CZ ARG A 72 -4.084 -4.764 9.059 1.00 2.07 C ATOM 1063 NH1 ARG A 72 -5.031 -4.451 8.173 1.00 2.71 N ATOM 1064 NH2 ARG A 72 -3.793 -6.039 9.268 1.00 2.59 N ATOM 0 H ARG A 72 0.569 -1.613 7.593 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.168 -2.143 7.342 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.925 -2.696 9.335 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.494 -1.019 9.601 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -2.293 -1.729 11.125 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -2.833 -0.439 10.069 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -4.588 -2.110 10.215 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -3.936 -2.119 8.588 1.00 1.03 H new ATOM 0 HE ARG A 72 -2.700 -4.090 10.387 1.00 1.35 H new ATOM 0 HH11 ARG A 72 -5.270 -3.474 8.006 1.00 2.71 H new ATOM 0 HH12 ARG A 72 -5.516 -5.189 7.662 1.00 2.71 H new ATOM 0 HH21 ARG A 72 -3.076 -6.294 9.947 1.00 2.59 H new ATOM 0 HH22 ARG A 72 -4.286 -6.766 8.750 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.307 1.040 7.506 1.00 0.24 N ATOM 1079 CA GLU A 73 -1.815 2.398 7.281 1.00 0.28 C ATOM 1080 C GLU A 73 -2.470 2.515 5.908 1.00 0.25 C ATOM 1081 O GLU A 73 -3.598 2.990 5.785 1.00 0.26 O ATOM 1082 CB GLU A 73 -0.702 3.443 7.387 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.048 3.559 8.745 1.00 0.46 C ATOM 1084 CD GLU A 73 -1.035 3.870 9.838 1.00 1.12 C ATOM 1085 OE1 GLU A 73 -1.987 4.639 9.603 1.00 1.36 O ATOM 1086 OE2 GLU A 73 -0.882 3.330 10.946 1.00 1.97 O ATOM 0 H GLU A 73 -0.300 0.986 7.657 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.555 2.589 8.059 1.00 0.28 H new ATOM 0 HB2 GLU A 73 0.067 3.206 6.651 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.113 4.416 7.116 1.00 0.34 H new ATOM 0 HG2 GLU A 73 0.465 2.626 8.978 1.00 0.46 H new ATOM 0 HG3 GLU A 73 0.711 4.340 8.713 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.766 2.041 4.886 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.235 2.126 3.498 1.00 0.25 C ATOM 1095 C LEU A 74 -3.524 1.319 3.367 1.00 0.25 C ATOM 1096 O LEU A 74 -4.531 1.791 2.814 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.140 1.571 2.544 1.00 0.28 C ATOM 1098 CG LEU A 74 -1.124 2.069 1.075 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.123 1.559 0.367 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.355 1.623 0.304 1.00 0.88 C ATOM 0 H LEU A 74 -0.858 1.588 4.990 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.432 3.163 3.227 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.169 1.800 2.983 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.234 0.485 2.526 1.00 0.28 H new ATOM 0 HG LEU A 74 -1.123 3.159 1.104 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.127 1.913 -0.664 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.010 1.929 0.881 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.127 0.469 0.376 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -2.299 1.996 -0.719 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.402 0.534 0.291 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -3.249 2.019 0.786 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.500 0.129 3.928 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.628 -0.755 3.874 1.00 0.29 C ATOM 1114 C LEU A 75 -5.799 -0.199 4.680 1.00 0.29 C ATOM 1115 O LEU A 75 -6.915 -0.284 4.247 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.240 -2.166 4.345 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.329 -3.240 4.260 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -5.848 -3.373 2.837 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -4.789 -4.574 4.745 1.00 0.45 C ATOM 0 H LEU A 75 -2.696 -0.246 4.432 1.00 0.26 H new ATOM 0 HA LEU A 75 -4.952 -0.830 2.836 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.386 -2.499 3.756 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -3.906 -2.100 5.381 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.157 -2.938 4.901 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -6.620 -4.141 2.802 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.268 -2.421 2.513 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -5.028 -3.652 2.175 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -5.572 -5.329 4.680 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -3.945 -4.872 4.124 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.462 -4.479 5.780 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.514 0.434 5.814 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.548 1.001 6.701 1.00 0.32 C ATOM 1133 C ASP A 76 -7.261 2.137 6.027 1.00 0.29 C ATOM 1134 O ASP A 76 -8.488 2.255 6.114 1.00 0.33 O ATOM 1135 CB ASP A 76 -5.935 1.457 8.033 1.00 0.37 C ATOM 1136 CG ASP A 76 -6.913 2.150 8.957 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -7.901 1.518 9.398 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -6.677 3.317 9.308 1.00 0.54 O ATOM 0 H ASP A 76 -4.562 0.573 6.152 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.277 0.220 6.914 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.520 0.589 8.546 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.105 2.133 7.826 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.505 2.943 5.318 1.00 0.24 N ATOM 1144 CA LEU A 77 -7.062 4.036 4.558 1.00 0.24 C ATOM 1145 C LEU A 77 -8.005 3.513 3.481 1.00 0.24 C ATOM 1146 O LEU A 77 -9.146 3.948 3.376 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.956 4.872 3.929 1.00 0.27 C ATOM 1148 CG LEU A 77 -5.034 5.612 4.895 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -3.987 6.379 4.124 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.828 6.553 5.794 1.00 0.44 C ATOM 0 H LEU A 77 -5.491 2.859 5.252 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.629 4.670 5.240 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.345 4.218 3.306 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.416 5.605 3.266 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.539 4.877 5.530 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.334 6.904 4.821 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.396 5.686 3.525 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.474 7.101 3.469 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -5.148 7.068 6.473 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.353 7.286 5.181 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.552 5.979 6.372 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.547 2.535 2.720 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.368 1.972 1.665 1.00 0.25 C ATOM 1164 C ILE A 78 -9.505 1.103 2.245 1.00 0.29 C ATOM 1165 O ILE A 78 -10.576 0.997 1.663 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.525 1.217 0.597 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.549 2.198 -0.079 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.415 0.549 -0.446 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.758 1.609 -1.233 1.00 0.32 C ATOM 0 H ILE A 78 -6.621 2.118 2.811 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.836 2.804 1.140 1.00 0.25 H new ATOM 0 HB ILE A 78 -6.960 0.431 1.098 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -7.112 3.057 -0.443 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.850 2.569 0.671 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.794 0.031 -1.176 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -9.074 -0.168 0.044 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -9.014 1.306 -0.952 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -5.098 2.371 -1.648 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -5.163 0.769 -0.875 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.445 1.264 -2.006 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.279 0.543 3.421 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.317 -0.206 4.161 1.00 0.41 C ATOM 1183 C ASN A 79 -11.473 0.702 4.531 1.00 0.41 C ATOM 1184 O ASN A 79 -12.600 0.254 4.672 1.00 0.53 O ATOM 1185 CB ASN A 79 -9.762 -0.902 5.434 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.215 -2.322 5.205 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -9.249 -3.165 6.105 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -8.727 -2.604 4.026 1.00 0.71 N ATOM 0 H ASN A 79 -8.380 0.586 3.900 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.670 -0.989 3.490 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -8.967 -0.284 5.852 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.555 -0.949 6.181 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -8.364 -3.538 3.834 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -8.709 -1.890 3.297 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.183 1.972 4.697 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.219 2.930 4.952 1.00 0.45 C ATOM 1197 C GLY A 80 -12.775 3.502 3.660 1.00 0.43 C ATOM 1198 O GLY A 80 -13.987 3.617 3.496 1.00 0.55 O ATOM 0 H GLY A 80 -10.240 2.359 4.659 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -13.022 2.458 5.518 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.826 3.737 5.570 1.00 0.45 H new ATOM 1202 N ALA A 81 -11.885 3.780 2.712 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.239 4.429 1.454 1.00 0.36 C ATOM 1204 C ALA A 81 -13.129 3.547 0.609 1.00 0.34 C ATOM 1205 O ALA A 81 -14.117 4.005 0.052 1.00 0.42 O ATOM 1206 CB ALA A 81 -10.988 4.826 0.686 1.00 0.38 C ATOM 0 H ALA A 81 -10.892 3.560 2.796 1.00 0.34 H new ATOM 0 HA ALA A 81 -12.800 5.333 1.692 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.273 5.308 -0.249 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.397 5.518 1.286 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.396 3.937 0.470 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.803 2.270 0.559 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.589 1.307 -0.193 1.00 0.31 C ATOM 1214 C LEU A 82 -14.909 1.000 0.488 1.00 0.40 C ATOM 1215 O LEU A 82 -15.798 0.422 -0.118 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.817 0.011 -0.432 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.779 0.003 -1.555 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -11.154 -1.377 -1.672 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.423 0.398 -2.877 1.00 0.41 C ATOM 0 H LEU A 82 -11.993 1.872 1.034 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.799 1.769 -1.158 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -12.310 -0.254 0.496 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.540 -0.778 -0.637 1.00 0.33 H new ATOM 0 HG LEU A 82 -11.001 0.728 -1.317 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -10.416 -1.375 -2.474 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.668 -1.637 -0.732 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.929 -2.110 -1.894 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.671 0.387 -3.666 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -13.215 -0.310 -3.122 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.845 1.399 -2.791 1.00 0.41 H new ATOM 1231 N ALA A 83 -15.025 1.359 1.744 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.253 1.137 2.465 1.00 0.56 C ATOM 1233 C ALA A 83 -17.206 2.304 2.237 1.00 0.67 C ATOM 1234 O ALA A 83 -18.399 2.107 1.959 1.00 0.80 O ATOM 1235 CB ALA A 83 -15.980 0.940 3.949 1.00 0.67 C ATOM 0 H ALA A 83 -14.285 1.805 2.286 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.721 0.227 2.090 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -16.921 0.774 4.473 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.330 0.076 4.088 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.493 1.829 4.350 1.00 0.67 H new ATOM 1241 N GLU A 84 -16.677 3.516 2.328 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.479 4.712 2.148 1.00 1.04 C ATOM 1243 C GLU A 84 -17.784 4.982 0.675 1.00 1.08 C ATOM 1244 O GLU A 84 -18.926 5.266 0.316 1.00 1.41 O ATOM 1245 CB GLU A 84 -16.830 5.933 2.811 1.00 1.29 C ATOM 1246 CG GLU A 84 -15.412 6.218 2.365 1.00 1.69 C ATOM 1247 CD GLU A 84 -14.873 7.469 2.971 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -14.381 7.412 4.111 1.00 2.44 O ATOM 1249 OE2 GLU A 84 -14.895 8.536 2.310 1.00 3.00 O ATOM 0 H GLU A 84 -15.692 3.694 2.526 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.431 4.530 2.647 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -17.444 6.810 2.605 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -16.834 5.787 3.891 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -14.772 5.379 2.637 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -15.384 6.301 1.279 1.00 1.69 H new ATOM 1256 N ALA A 85 -16.787 4.869 -0.179 1.00 1.08 N ATOM 1257 CA ALA A 85 -16.991 5.105 -1.586 1.00 1.26 C ATOM 1258 C ALA A 85 -17.375 3.817 -2.264 1.00 1.86 C ATOM 1259 O ALA A 85 -16.559 3.165 -2.919 1.00 2.41 O ATOM 1260 CB ALA A 85 -15.769 5.748 -2.240 1.00 1.50 C ATOM 0 H ALA A 85 -15.833 4.616 0.079 1.00 1.08 H new ATOM 0 HA ALA A 85 -17.808 5.817 -1.702 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -15.966 5.908 -3.300 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -15.561 6.705 -1.761 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -14.907 5.090 -2.126 1.00 1.50 H new ATOM 1266 N ALA A 86 -18.593 3.412 -2.014 1.00 2.51 N ATOM 1267 CA ALA A 86 -19.162 2.216 -2.558 1.00 3.40 C ATOM 1268 C ALA A 86 -20.666 2.324 -2.447 1.00 3.97 C ATOM 1269 O ALA A 86 -21.239 1.849 -1.439 1.00 4.31 O ATOM 1270 CB ALA A 86 -18.651 0.982 -1.810 1.00 4.16 C ATOM 1271 OXT ALA A 86 -21.285 2.937 -3.334 1.00 4.46 O ATOM 0 H ALA A 86 -19.232 3.925 -1.407 1.00 2.51 H new ATOM 0 HA ALA A 86 -18.870 2.104 -3.602 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -19.097 0.085 -2.240 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -17.566 0.926 -1.898 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -18.926 1.055 -0.758 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 9.742 9.821 -2.229 1.00 1.21 P HETATM 1279 O26 SXM A 87 8.705 9.634 -3.245 1.00 1.74 O HETATM 1280 O23 SXM A 87 11.092 9.244 -2.463 1.00 1.80 O HETATM 1281 O27 SXM A 87 9.886 11.364 -1.981 1.00 1.38 O HETATM 1282 C28 SXM A 87 8.704 12.057 -1.430 1.00 1.45 C HETATM 1283 C29 SXM A 87 8.760 13.564 -1.664 1.00 1.80 C HETATM 1284 C30 SXM A 87 8.588 13.782 -3.157 1.00 2.11 C HETATM 1285 C31 SXM A 87 7.591 14.220 -0.923 1.00 2.36 C HETATM 1286 C32 SXM A 87 10.131 14.169 -1.113 1.00 2.39 C HETATM 1287 O33 SXM A 87 10.213 13.959 0.296 1.00 2.90 O HETATM 1288 C34 SXM A 87 10.197 15.689 -1.332 1.00 3.07 C HETATM 1289 O35 SXM A 87 9.991 16.445 -0.377 1.00 3.59 O HETATM 1290 N36 SXM A 87 10.456 16.125 -2.550 1.00 3.60 N HETATM 1291 C37 SXM A 87 10.528 17.539 -2.920 1.00 4.62 C HETATM 1292 C38 SXM A 87 10.431 17.727 -4.421 1.00 5.30 C HETATM 1293 C39 SXM A 87 10.042 19.141 -4.879 1.00 5.85 C HETATM 1294 O40 SXM A 87 10.043 19.431 -6.076 1.00 6.03 O HETATM 1295 N41 SXM A 87 9.686 20.002 -3.924 1.00 6.44 N HETATM 1296 C42 SXM A 87 9.265 21.369 -4.186 1.00 7.23 C HETATM 1297 C43 SXM A 87 9.287 22.249 -2.950 1.00 7.98 C HETATM 1298 S1 SXM A 87 8.356 23.666 -3.258 1.00 8.65 S HETATM 1299 C1 SXM A 87 8.656 24.540 -1.779 1.00 9.38 C HETATM 1300 O1 SXM A 87 9.559 24.234 -0.933 1.00 9.42 O HETATM 1301 C2 SXM A 87 7.706 25.719 -1.526 1.00 10.27 C HETATM 1302 C3 SXM A 87 7.527 26.756 -2.648 1.00 10.74 C HETATM 1303 O3A SXM A 87 6.911 27.821 -2.387 1.00 10.77 O HETATM 1304 O3B SXM A 87 7.976 26.546 -3.796 1.00 11.31 O HETATM 0 HO3B SXM A 87 8.004 25.581 -3.965 1.00 11.31 H new HETATM 0 HO33 SXM A 87 10.138 14.819 0.760 1.00 2.90 H new HETATM 0 HN41 SXM A 87 9.711 19.683 -2.955 1.00 6.44 H new HETATM 0 HN36 SXM A 87 10.616 15.432 -3.281 1.00 3.60 H new HETATM 0 H43A SXM A 87 8.880 21.709 -2.095 1.00 7.98 H new HETATM 0 H42A SXM A 87 9.916 21.803 -4.945 1.00 7.23 H new HETATM 0 H38A SXM A 87 11.392 17.470 -4.866 1.00 5.30 H new HETATM 0 H37A SXM A 87 9.721 18.085 -2.431 1.00 4.62 H new HETATM 0 H31B SXM A 87 6.650 13.821 -1.302 1.00 2.36 H new HETATM 0 H31A SXM A 87 7.671 14.008 0.143 1.00 2.36 H new HETATM 0 H30B SXM A 87 9.391 13.277 -3.693 1.00 2.11 H new HETATM 0 H30A SXM A 87 7.628 13.376 -3.476 1.00 2.11 H new HETATM 0 H28A SXM A 87 7.801 11.653 -1.888 1.00 1.45 H new HETATM 0 H43 SXM A 87 10.312 22.519 -2.698 1.00 7.98 H new HETATM 0 H42 SXM A 87 8.256 21.359 -4.599 1.00 7.23 H new HETATM 0 H38 SXM A 87 9.699 17.021 -4.813 1.00 5.30 H new HETATM 0 H37 SXM A 87 11.465 17.963 -2.559 1.00 4.62 H new HETATM 0 H32 SXM A 87 10.942 13.674 -1.648 1.00 2.39 H new HETATM 0 H31 SXM A 87 7.619 15.298 -1.082 1.00 2.36 H new HETATM 0 H30 SXM A 87 8.621 14.849 -3.375 1.00 2.11 H new HETATM 0 H2A SXM A 87 6.723 25.311 -1.289 1.00 10.27 H new HETATM 0 H28 SXM A 87 8.634 11.859 -0.360 1.00 1.45 H new HETATM 0 H2 SXM A 87 8.056 26.245 -0.638 1.00 10.27 H new