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 -163:sc= -0.115 (180deg=-0.484) USER MOD Single : A 1 MET N :NH3+ -117:sc= 0.0266 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -87:sc= 1.84 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -148:sc= 0.509 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 105:sc= 1.04 USER MOD Single : A 40 TYR OH : rot -146:sc= -2.79! USER MOD Single : A 46 MET CE :methyl -137:sc= -0.427 (180deg=-1.08) USER MOD Single : A 48 THR OG1 : rot 67:sc= 0.402 USER MOD Single : A 54 SER OG : rot 78:sc= 0.399 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot -54:sc= 0.506 USER MOD Single : A 79 ASN : amide:sc= -0.864 K(o=-0.86,f=-0.0064) USER MOD Single : A 87 SXM O33 : rot 148:sc= 0.0739 USER MOD Single : A 87 SXM O3B : rot 166:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -21.696 -5.847 -0.086 1.00 5.03 N ATOM 2 CA MET A 1 -20.337 -5.915 0.448 1.00 4.76 C ATOM 3 C MET A 1 -19.364 -5.674 -0.661 1.00 3.89 C ATOM 4 O MET A 1 -19.551 -6.168 -1.783 1.00 4.03 O ATOM 5 CB MET A 1 -20.024 -7.279 1.091 1.00 5.45 C ATOM 6 CG MET A 1 -20.845 -7.619 2.314 1.00 5.99 C ATOM 7 SD MET A 1 -20.368 -9.191 3.081 1.00 6.77 S ATOM 8 CE MET A 1 -20.618 -10.340 1.725 1.00 7.41 C ATOM 0 H1 MET A 1 -22.205 -5.057 0.359 1.00 5.03 H new ATOM 0 H2 MET A 1 -21.658 -5.699 -1.115 1.00 5.03 H new ATOM 0 H3 MET A 1 -22.194 -6.737 0.117 1.00 5.03 H new ATOM 0 HA MET A 1 -20.252 -5.153 1.223 1.00 4.76 H new ATOM 0 HB2 MET A 1 -20.175 -8.058 0.344 1.00 5.45 H new ATOM 0 HB3 MET A 1 -18.969 -7.300 1.364 1.00 5.45 H new ATOM 0 HG2 MET A 1 -20.742 -6.819 3.047 1.00 5.99 H new ATOM 0 HG3 MET A 1 -21.898 -7.663 2.036 1.00 5.99 H new ATOM 0 HE1 MET A 1 -20.661 -11.357 2.114 1.00 7.41 H new ATOM 0 HE2 MET A 1 -21.554 -10.106 1.217 1.00 7.41 H new ATOM 0 HE3 MET A 1 -19.791 -10.256 1.020 1.00 7.41 H new ATOM 20 N ALA A 2 -18.349 -4.922 -0.373 1.00 3.31 N ATOM 21 CA ALA A 2 -17.323 -4.633 -1.318 1.00 2.65 C ATOM 22 C ALA A 2 -16.111 -5.439 -0.942 1.00 1.95 C ATOM 23 O ALA A 2 -15.723 -5.470 0.228 1.00 2.26 O ATOM 24 CB ALA A 2 -17.000 -3.145 -1.315 1.00 3.04 C ATOM 0 H ALA A 2 -18.210 -4.486 0.539 1.00 3.31 H new ATOM 0 HA ALA A 2 -17.651 -4.895 -2.324 1.00 2.65 H new ATOM 0 HB1 ALA A 2 -16.214 -2.942 -2.043 1.00 3.04 H new ATOM 0 HB2 ALA A 2 -17.893 -2.578 -1.578 1.00 3.04 H new ATOM 0 HB3 ALA A 2 -16.661 -2.848 -0.322 1.00 3.04 H new ATOM 30 N THR A 3 -15.548 -6.128 -1.885 1.00 1.57 N ATOM 31 CA THR A 3 -14.385 -6.913 -1.631 1.00 1.53 C ATOM 32 C THR A 3 -13.190 -5.986 -1.662 1.00 1.16 C ATOM 33 O THR A 3 -12.784 -5.494 -2.728 1.00 1.58 O ATOM 34 CB THR A 3 -14.255 -7.980 -2.700 1.00 2.24 C ATOM 35 OG1 THR A 3 -15.499 -8.708 -2.788 1.00 2.68 O ATOM 36 CG2 THR A 3 -13.115 -8.948 -2.390 1.00 3.11 C ATOM 0 H THR A 3 -15.881 -6.161 -2.848 1.00 1.57 H new ATOM 0 HA THR A 3 -14.450 -7.406 -0.661 1.00 1.53 H new ATOM 0 HB THR A 3 -14.030 -7.494 -3.649 1.00 2.24 H new ATOM 0 HG1 THR A 3 -15.425 -9.400 -3.478 1.00 2.68 H new ATOM 0 HG21 THR A 3 -13.051 -9.699 -3.177 1.00 3.11 H new ATOM 0 HG22 THR A 3 -12.175 -8.398 -2.336 1.00 3.11 H new ATOM 0 HG23 THR A 3 -13.304 -9.438 -1.435 1.00 3.11 H new ATOM 44 N LEU A 4 -12.665 -5.711 -0.495 1.00 1.02 N ATOM 45 CA LEU A 4 -11.589 -4.769 -0.342 1.00 0.75 C ATOM 46 C LEU A 4 -10.298 -5.440 -0.701 1.00 0.71 C ATOM 47 O LEU A 4 -10.270 -6.638 -1.022 1.00 0.97 O ATOM 48 CB LEU A 4 -11.505 -4.270 1.117 1.00 0.70 C ATOM 49 CG LEU A 4 -12.828 -3.856 1.769 1.00 0.76 C ATOM 50 CD1 LEU A 4 -12.633 -3.335 3.173 1.00 1.20 C ATOM 51 CD2 LEU A 4 -13.606 -2.869 0.929 1.00 1.38 C ATOM 0 H LEU A 4 -12.974 -6.137 0.379 1.00 1.02 H new ATOM 0 HA LEU A 4 -11.772 -3.917 -0.997 1.00 0.75 H new ATOM 0 HB2 LEU A 4 -11.057 -5.057 1.723 1.00 0.70 H new ATOM 0 HB3 LEU A 4 -10.826 -3.418 1.149 1.00 0.70 H new ATOM 0 HG LEU A 4 -13.425 -4.765 1.833 1.00 0.76 H new ATOM 0 HD11 LEU A 4 -13.598 -3.054 3.594 1.00 1.20 H new ATOM 0 HD12 LEU A 4 -12.180 -4.111 3.790 1.00 1.20 H new ATOM 0 HD13 LEU A 4 -11.980 -2.463 3.150 1.00 1.20 H new ATOM 0 HD21 LEU A 4 -14.534 -2.610 1.438 1.00 1.38 H new ATOM 0 HD22 LEU A 4 -13.010 -1.968 0.781 1.00 1.38 H new ATOM 0 HD23 LEU A 4 -13.835 -3.316 -0.038 1.00 1.38 H new ATOM 63 N LEU A 5 -9.239 -4.697 -0.661 1.00 0.58 N ATOM 64 CA LEU A 5 -7.954 -5.263 -0.877 1.00 0.50 C ATOM 65 C LEU A 5 -7.596 -6.058 0.344 1.00 0.43 C ATOM 66 O LEU A 5 -7.826 -5.598 1.469 1.00 0.50 O ATOM 67 CB LEU A 5 -6.911 -4.167 -1.153 1.00 0.47 C ATOM 68 CG LEU A 5 -7.126 -3.375 -2.429 1.00 0.53 C ATOM 69 CD1 LEU A 5 -6.035 -2.340 -2.591 1.00 0.72 C ATOM 70 CD2 LEU A 5 -7.167 -4.307 -3.621 1.00 0.97 C ATOM 0 H LEU A 5 -9.243 -3.693 -0.480 1.00 0.58 H new ATOM 0 HA LEU A 5 -7.968 -5.911 -1.754 1.00 0.50 H new ATOM 0 HB2 LEU A 5 -6.905 -3.474 -0.311 1.00 0.47 H new ATOM 0 HB3 LEU A 5 -5.925 -4.629 -1.193 1.00 0.47 H new ATOM 0 HG LEU A 5 -8.083 -2.856 -2.368 1.00 0.53 H new ATOM 0 HD11 LEU A 5 -6.200 -1.778 -3.510 1.00 0.72 H new ATOM 0 HD12 LEU A 5 -6.051 -1.658 -1.741 1.00 0.72 H new ATOM 0 HD13 LEU A 5 -5.066 -2.837 -2.639 1.00 0.72 H new ATOM 0 HD21 LEU A 5 -7.322 -3.727 -4.531 1.00 0.97 H new ATOM 0 HD22 LEU A 5 -6.224 -4.849 -3.692 1.00 0.97 H new ATOM 0 HD23 LEU A 5 -7.985 -5.017 -3.500 1.00 0.97 H new ATOM 82 N THR A 6 -7.146 -7.262 0.155 1.00 0.40 N ATOM 83 CA THR A 6 -6.716 -8.048 1.260 1.00 0.44 C ATOM 84 C THR A 6 -5.280 -7.691 1.582 1.00 0.46 C ATOM 85 O THR A 6 -4.709 -6.758 0.978 1.00 0.49 O ATOM 86 CB THR A 6 -6.829 -9.563 0.979 1.00 0.54 C ATOM 87 OG1 THR A 6 -6.027 -9.896 -0.170 1.00 0.63 O ATOM 88 CG2 THR A 6 -8.278 -9.964 0.727 1.00 0.56 C ATOM 0 H THR A 6 -7.069 -7.717 -0.755 1.00 0.40 H new ATOM 0 HA THR A 6 -7.366 -7.830 2.107 1.00 0.44 H new ATOM 0 HB THR A 6 -6.470 -10.107 1.853 1.00 0.54 H new ATOM 0 HG1 THR A 6 -6.556 -9.772 -0.985 1.00 0.63 H new ATOM 0 HG21 THR A 6 -8.330 -11.035 0.532 1.00 0.56 H new ATOM 0 HG22 THR A 6 -8.879 -9.725 1.604 1.00 0.56 H new ATOM 0 HG23 THR A 6 -8.662 -9.419 -0.135 1.00 0.56 H new ATOM 96 N THR A 7 -4.676 -8.437 2.443 1.00 0.49 N ATOM 97 CA THR A 7 -3.327 -8.202 2.795 1.00 0.51 C ATOM 98 C THR A 7 -2.446 -8.763 1.687 1.00 0.46 C ATOM 99 O THR A 7 -1.371 -8.257 1.412 1.00 0.47 O ATOM 100 CB THR A 7 -3.025 -8.869 4.134 1.00 0.64 C ATOM 101 OG1 THR A 7 -4.084 -8.520 5.054 1.00 1.09 O ATOM 102 CG2 THR A 7 -1.705 -8.367 4.687 1.00 0.92 C ATOM 0 H THR A 7 -5.109 -9.227 2.921 1.00 0.49 H new ATOM 0 HA THR A 7 -3.132 -7.135 2.904 1.00 0.51 H new ATOM 0 HB THR A 7 -2.961 -9.949 4.002 1.00 0.64 H new ATOM 0 HG1 THR A 7 -3.913 -8.939 5.923 1.00 1.09 H new ATOM 0 HG21 THR A 7 -1.503 -8.851 5.642 1.00 0.92 H new ATOM 0 HG22 THR A 7 -0.904 -8.600 3.985 1.00 0.92 H new ATOM 0 HG23 THR A 7 -1.758 -7.288 4.832 1.00 0.92 H new ATOM 110 N ASP A 8 -2.963 -9.767 1.005 1.00 0.51 N ATOM 111 CA ASP A 8 -2.271 -10.374 -0.108 1.00 0.54 C ATOM 112 C ASP A 8 -2.423 -9.526 -1.363 1.00 0.50 C ATOM 113 O ASP A 8 -1.481 -9.409 -2.161 1.00 0.52 O ATOM 114 CB ASP A 8 -2.764 -11.782 -0.352 1.00 0.69 C ATOM 115 CG ASP A 8 -2.027 -12.455 -1.475 1.00 1.24 C ATOM 116 OD1 ASP A 8 -0.844 -12.799 -1.292 1.00 1.37 O ATOM 117 OD2 ASP A 8 -2.623 -12.664 -2.560 1.00 2.13 O ATOM 0 H ASP A 8 -3.872 -10.182 1.209 1.00 0.51 H new ATOM 0 HA ASP A 8 -1.212 -10.428 0.144 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -2.648 -12.369 0.559 1.00 0.69 H new ATOM 0 HB3 ASP A 8 -3.829 -11.757 -0.582 1.00 0.69 H new ATOM 122 N ASP A 9 -3.606 -8.913 -1.533 1.00 0.50 N ATOM 123 CA ASP A 9 -3.826 -7.965 -2.656 1.00 0.55 C ATOM 124 C ASP A 9 -2.865 -6.825 -2.519 1.00 0.47 C ATOM 125 O ASP A 9 -2.254 -6.378 -3.497 1.00 0.49 O ATOM 126 CB ASP A 9 -5.251 -7.381 -2.703 1.00 0.69 C ATOM 127 CG ASP A 9 -6.331 -8.354 -3.098 1.00 1.11 C ATOM 128 OD1 ASP A 9 -6.452 -8.680 -4.284 1.00 1.24 O ATOM 129 OD2 ASP A 9 -7.121 -8.769 -2.219 1.00 1.94 O ATOM 0 H ASP A 9 -4.414 -9.047 -0.925 1.00 0.50 H new ATOM 0 HA ASP A 9 -3.674 -8.531 -3.575 1.00 0.55 H new ATOM 0 HB2 ASP A 9 -5.492 -6.974 -1.721 1.00 0.69 H new ATOM 0 HB3 ASP A 9 -5.261 -6.547 -3.405 1.00 0.69 H new ATOM 134 N LEU A 10 -2.739 -6.355 -1.286 1.00 0.43 N ATOM 135 CA LEU A 10 -1.791 -5.334 -0.936 1.00 0.41 C ATOM 136 C LEU A 10 -0.390 -5.843 -1.229 1.00 0.37 C ATOM 137 O LEU A 10 0.335 -5.228 -1.977 1.00 0.42 O ATOM 138 CB LEU A 10 -1.922 -4.990 0.550 1.00 0.44 C ATOM 139 CG LEU A 10 -0.972 -3.925 1.092 1.00 0.57 C ATOM 140 CD1 LEU A 10 -1.247 -2.568 0.461 1.00 0.83 C ATOM 141 CD2 LEU A 10 -1.079 -3.855 2.598 1.00 0.79 C ATOM 0 H LEU A 10 -3.302 -6.682 -0.501 1.00 0.43 H new ATOM 0 HA LEU A 10 -1.985 -4.435 -1.521 1.00 0.41 H new ATOM 0 HB2 LEU A 10 -2.944 -4.660 0.734 1.00 0.44 H new ATOM 0 HB3 LEU A 10 -1.773 -5.904 1.125 1.00 0.44 H new ATOM 0 HG LEU A 10 0.048 -4.206 0.828 1.00 0.57 H new ATOM 0 HD11 LEU A 10 -0.554 -1.831 0.867 1.00 0.83 H new ATOM 0 HD12 LEU A 10 -1.113 -2.635 -0.619 1.00 0.83 H new ATOM 0 HD13 LEU A 10 -2.270 -2.265 0.682 1.00 0.83 H new ATOM 0 HD21 LEU A 10 -0.398 -3.093 2.976 1.00 0.79 H new ATOM 0 HD22 LEU A 10 -2.101 -3.600 2.879 1.00 0.79 H new ATOM 0 HD23 LEU A 10 -0.816 -4.822 3.027 1.00 0.79 H new ATOM 153 N ARG A 11 -0.069 -7.012 -0.668 1.00 0.36 N ATOM 154 CA ARG A 11 1.228 -7.693 -0.816 1.00 0.37 C ATOM 155 C ARG A 11 1.729 -7.709 -2.251 1.00 0.37 C ATOM 156 O ARG A 11 2.763 -7.155 -2.537 1.00 0.37 O ATOM 157 CB ARG A 11 1.115 -9.139 -0.308 1.00 0.40 C ATOM 158 CG ARG A 11 2.336 -10.017 -0.545 1.00 0.50 C ATOM 159 CD ARG A 11 2.074 -11.441 -0.082 1.00 0.59 C ATOM 160 NE ARG A 11 1.900 -11.524 1.367 1.00 0.96 N ATOM 161 CZ ARG A 11 0.897 -12.168 1.991 1.00 1.40 C ATOM 162 NH1 ARG A 11 -0.068 -12.761 1.294 1.00 1.74 N ATOM 163 NH2 ARG A 11 0.875 -12.219 3.313 1.00 2.00 N ATOM 0 H ARG A 11 -0.722 -7.530 -0.080 1.00 0.36 H new ATOM 0 HA ARG A 11 1.949 -7.129 -0.224 1.00 0.37 H new ATOM 0 HB2 ARG A 11 0.910 -9.114 0.762 1.00 0.40 H new ATOM 0 HB3 ARG A 11 0.255 -9.607 -0.787 1.00 0.40 H new ATOM 0 HG2 ARG A 11 2.591 -10.015 -1.605 1.00 0.50 H new ATOM 0 HG3 ARG A 11 3.193 -9.608 -0.010 1.00 0.50 H new ATOM 0 HD2 ARG A 11 1.181 -11.824 -0.577 1.00 0.59 H new ATOM 0 HD3 ARG A 11 2.905 -12.079 -0.384 1.00 0.59 H new ATOM 0 HE ARG A 11 2.594 -11.057 1.951 1.00 0.96 H new ATOM 0 HH11 ARG A 11 -0.053 -12.731 0.275 1.00 1.74 H new ATOM 0 HH12 ARG A 11 -0.823 -13.246 1.779 1.00 1.74 H new ATOM 0 HH21 ARG A 11 1.616 -11.772 3.853 1.00 2.00 H new ATOM 0 HH22 ARG A 11 0.117 -12.706 3.792 1.00 2.00 H new ATOM 177 N ARG A 12 0.973 -8.299 -3.150 1.00 0.39 N ATOM 178 CA ARG A 12 1.456 -8.480 -4.512 1.00 0.42 C ATOM 179 C ARG A 12 1.544 -7.187 -5.302 1.00 0.42 C ATOM 180 O ARG A 12 2.306 -7.098 -6.261 1.00 0.49 O ATOM 181 CB ARG A 12 0.726 -9.609 -5.246 1.00 0.52 C ATOM 182 CG ARG A 12 0.890 -10.971 -4.559 1.00 1.15 C ATOM 183 CD ARG A 12 2.362 -11.399 -4.474 1.00 1.30 C ATOM 184 NE ARG A 12 2.551 -12.568 -3.612 1.00 1.59 N ATOM 185 CZ ARG A 12 3.695 -12.879 -3.000 1.00 2.08 C ATOM 186 NH1 ARG A 12 4.830 -12.297 -3.373 1.00 2.14 N ATOM 187 NH2 ARG A 12 3.704 -13.821 -2.057 1.00 2.82 N ATOM 0 H ARG A 12 0.035 -8.659 -2.973 1.00 0.39 H new ATOM 0 HA ARG A 12 2.491 -8.810 -4.423 1.00 0.42 H new ATOM 0 HB2 ARG A 12 -0.335 -9.366 -5.312 1.00 0.52 H new ATOM 0 HB3 ARG A 12 1.102 -9.675 -6.267 1.00 0.52 H new ATOM 0 HG2 ARG A 12 0.468 -10.924 -3.555 1.00 1.15 H new ATOM 0 HG3 ARG A 12 0.325 -11.724 -5.108 1.00 1.15 H new ATOM 0 HD2 ARG A 12 2.731 -11.624 -5.475 1.00 1.30 H new ATOM 0 HD3 ARG A 12 2.958 -10.569 -4.094 1.00 1.30 H new ATOM 0 HE ARG A 12 1.753 -13.187 -3.470 1.00 1.59 H new ATOM 0 HH11 ARG A 12 4.827 -11.611 -4.128 1.00 2.14 H new ATOM 0 HH12 ARG A 12 5.704 -12.536 -2.904 1.00 2.14 H new ATOM 0 HH21 ARG A 12 2.839 -14.300 -1.807 1.00 2.82 H new ATOM 0 HH22 ARG A 12 4.576 -14.063 -1.586 1.00 2.82 H new ATOM 201 N ALA A 13 0.796 -6.186 -4.904 1.00 0.41 N ATOM 202 CA ALA A 13 0.923 -4.886 -5.527 1.00 0.47 C ATOM 203 C ALA A 13 2.136 -4.170 -4.935 1.00 0.43 C ATOM 204 O ALA A 13 2.936 -3.568 -5.652 1.00 0.48 O ATOM 205 CB ALA A 13 -0.335 -4.069 -5.308 1.00 0.55 C ATOM 0 H ALA A 13 0.100 -6.242 -4.160 1.00 0.41 H new ATOM 0 HA ALA A 13 1.061 -5.008 -6.601 1.00 0.47 H new ATOM 0 HB1 ALA A 13 -0.223 -3.094 -5.783 1.00 0.55 H new ATOM 0 HB2 ALA A 13 -1.187 -4.589 -5.745 1.00 0.55 H new ATOM 0 HB3 ALA A 13 -0.500 -3.935 -4.239 1.00 0.55 H new ATOM 211 N LEU A 14 2.275 -4.315 -3.624 1.00 0.39 N ATOM 212 CA LEU A 14 3.337 -3.716 -2.825 1.00 0.40 C ATOM 213 C LEU A 14 4.695 -4.222 -3.301 1.00 0.39 C ATOM 214 O LEU A 14 5.629 -3.449 -3.468 1.00 0.46 O ATOM 215 CB LEU A 14 3.117 -4.106 -1.344 1.00 0.44 C ATOM 216 CG LEU A 14 3.933 -3.379 -0.278 1.00 0.43 C ATOM 217 CD1 LEU A 14 3.504 -1.929 -0.166 1.00 0.81 C ATOM 218 CD2 LEU A 14 3.803 -4.075 1.065 1.00 0.70 C ATOM 0 H LEU A 14 1.628 -4.873 -3.067 1.00 0.39 H new ATOM 0 HA LEU A 14 3.316 -2.631 -2.931 1.00 0.40 H new ATOM 0 HB2 LEU A 14 2.062 -3.958 -1.114 1.00 0.44 H new ATOM 0 HB3 LEU A 14 3.318 -5.173 -1.247 1.00 0.44 H new ATOM 0 HG LEU A 14 4.980 -3.404 -0.580 1.00 0.43 H new ATOM 0 HD11 LEU A 14 4.099 -1.432 0.600 1.00 0.81 H new ATOM 0 HD12 LEU A 14 3.654 -1.430 -1.123 1.00 0.81 H new ATOM 0 HD13 LEU A 14 2.450 -1.882 0.106 1.00 0.81 H new ATOM 0 HD21 LEU A 14 4.392 -3.541 1.810 1.00 0.70 H new ATOM 0 HD22 LEU A 14 2.756 -4.086 1.369 1.00 0.70 H new ATOM 0 HD23 LEU A 14 4.167 -5.099 0.981 1.00 0.70 H new ATOM 230 N VAL A 15 4.782 -5.527 -3.531 1.00 0.38 N ATOM 231 CA VAL A 15 6.010 -6.170 -4.000 1.00 0.44 C ATOM 232 C VAL A 15 6.393 -5.673 -5.408 1.00 0.47 C ATOM 233 O VAL A 15 7.578 -5.425 -5.695 1.00 0.54 O ATOM 234 CB VAL A 15 5.871 -7.721 -4.025 1.00 0.51 C ATOM 235 CG1 VAL A 15 7.143 -8.356 -4.531 1.00 0.64 C ATOM 236 CG2 VAL A 15 5.547 -8.266 -2.647 1.00 0.55 C ATOM 0 H VAL A 15 4.004 -6.173 -3.398 1.00 0.38 H new ATOM 0 HA VAL A 15 6.797 -5.899 -3.296 1.00 0.44 H new ATOM 0 HB VAL A 15 5.050 -7.968 -4.698 1.00 0.51 H new ATOM 0 HG11 VAL A 15 7.029 -9.440 -4.542 1.00 0.64 H new ATOM 0 HG12 VAL A 15 7.349 -8.002 -5.541 1.00 0.64 H new ATOM 0 HG13 VAL A 15 7.971 -8.085 -3.876 1.00 0.64 H new ATOM 0 HG21 VAL A 15 5.456 -9.351 -2.697 1.00 0.55 H new ATOM 0 HG22 VAL A 15 6.345 -8.000 -1.954 1.00 0.55 H new ATOM 0 HG23 VAL A 15 4.607 -7.839 -2.299 1.00 0.55 H new ATOM 246 N GLU A 16 5.406 -5.540 -6.269 1.00 0.48 N ATOM 247 CA GLU A 16 5.631 -5.079 -7.629 1.00 0.58 C ATOM 248 C GLU A 16 6.122 -3.652 -7.667 1.00 0.59 C ATOM 249 O GLU A 16 7.170 -3.368 -8.250 1.00 0.74 O ATOM 250 CB GLU A 16 4.374 -5.246 -8.472 1.00 0.69 C ATOM 251 CG GLU A 16 4.145 -6.669 -8.924 1.00 1.08 C ATOM 252 CD GLU A 16 5.105 -7.078 -10.019 1.00 1.37 C ATOM 253 OE1 GLU A 16 6.310 -7.229 -9.724 1.00 1.75 O ATOM 254 OE2 GLU A 16 4.679 -7.296 -11.180 1.00 1.79 O ATOM 0 H GLU A 16 4.431 -5.746 -6.051 1.00 0.48 H new ATOM 0 HA GLU A 16 6.417 -5.701 -8.057 1.00 0.58 H new ATOM 0 HB2 GLU A 16 3.511 -4.911 -7.896 1.00 0.69 H new ATOM 0 HB3 GLU A 16 4.443 -4.600 -9.347 1.00 0.69 H new ATOM 0 HG2 GLU A 16 4.257 -7.342 -8.074 1.00 1.08 H new ATOM 0 HG3 GLU A 16 3.121 -6.775 -9.282 1.00 1.08 H new ATOM 261 N SER A 17 5.416 -2.780 -7.008 1.00 0.55 N ATOM 262 CA SER A 17 5.754 -1.376 -6.991 1.00 0.62 C ATOM 263 C SER A 17 6.947 -1.073 -6.059 1.00 0.66 C ATOM 264 O SER A 17 7.402 0.059 -5.968 1.00 0.81 O ATOM 265 CB SER A 17 4.537 -0.583 -6.592 1.00 0.66 C ATOM 266 OG SER A 17 3.438 -0.855 -7.461 1.00 1.19 O ATOM 0 H SER A 17 4.586 -3.017 -6.464 1.00 0.55 H new ATOM 0 HA SER A 17 6.069 -1.084 -7.993 1.00 0.62 H new ATOM 0 HB2 SER A 17 4.262 -0.826 -5.566 1.00 0.66 H new ATOM 0 HB3 SER A 17 4.769 0.482 -6.617 1.00 0.66 H new ATOM 0 HG SER A 17 2.886 -0.050 -7.552 1.00 1.19 H new ATOM 272 N ALA A 18 7.442 -2.104 -5.380 1.00 0.59 N ATOM 273 CA ALA A 18 8.602 -1.992 -4.500 1.00 0.69 C ATOM 274 C ALA A 18 9.866 -1.787 -5.305 1.00 0.94 C ATOM 275 O ALA A 18 10.891 -1.323 -4.777 1.00 1.31 O ATOM 276 CB ALA A 18 8.757 -3.251 -3.682 1.00 0.71 C ATOM 0 H ALA A 18 7.049 -3.044 -5.425 1.00 0.59 H new ATOM 0 HA ALA A 18 8.443 -1.135 -3.845 1.00 0.69 H new ATOM 0 HB1 ALA A 18 9.625 -3.156 -3.030 1.00 0.71 H new ATOM 0 HB2 ALA A 18 7.863 -3.404 -3.077 1.00 0.71 H new ATOM 0 HB3 ALA A 18 8.895 -4.103 -4.348 1.00 0.71 H new ATOM 282 N GLY A 19 9.805 -2.159 -6.554 1.00 0.84 N ATOM 283 CA GLY A 19 10.929 -2.051 -7.415 1.00 1.12 C ATOM 284 C GLY A 19 10.578 -2.482 -8.800 1.00 1.09 C ATOM 285 O GLY A 19 9.609 -1.986 -9.379 1.00 1.38 O ATOM 0 H GLY A 19 8.970 -2.545 -6.995 1.00 0.84 H new ATOM 0 HA2 GLY A 19 11.285 -1.021 -7.429 1.00 1.12 H new ATOM 0 HA3 GLY A 19 11.745 -2.665 -7.034 1.00 1.12 H new ATOM 289 N GLU A 20 11.301 -3.433 -9.316 1.00 1.07 N ATOM 290 CA GLU A 20 11.097 -3.868 -10.665 1.00 1.31 C ATOM 291 C GLU A 20 11.118 -5.389 -10.746 1.00 1.32 C ATOM 292 O GLU A 20 12.129 -6.009 -10.420 1.00 1.70 O ATOM 293 CB GLU A 20 12.189 -3.274 -11.538 1.00 1.70 C ATOM 294 CG GLU A 20 12.012 -3.513 -13.014 1.00 2.51 C ATOM 295 CD GLU A 20 13.128 -2.923 -13.807 1.00 3.05 C ATOM 296 OE1 GLU A 20 13.220 -1.681 -13.900 1.00 3.58 O ATOM 297 OE2 GLU A 20 13.947 -3.681 -14.347 1.00 3.30 O ATOM 0 H GLU A 20 12.043 -3.925 -8.818 1.00 1.07 H new ATOM 0 HA GLU A 20 10.122 -3.530 -11.015 1.00 1.31 H new ATOM 0 HB2 GLU A 20 12.234 -2.200 -11.360 1.00 1.70 H new ATOM 0 HB3 GLU A 20 13.149 -3.688 -11.229 1.00 1.70 H new ATOM 0 HG2 GLU A 20 11.957 -4.585 -13.205 1.00 2.51 H new ATOM 0 HG3 GLU A 20 11.066 -3.082 -13.341 1.00 2.51 H new ATOM 304 N THR A 21 9.988 -5.964 -11.145 1.00 1.59 N ATOM 305 CA THR A 21 9.814 -7.402 -11.331 1.00 1.78 C ATOM 306 C THR A 21 10.002 -8.126 -10.000 1.00 1.49 C ATOM 307 O THR A 21 11.042 -8.757 -9.758 1.00 1.79 O ATOM 308 CB THR A 21 10.790 -7.950 -12.401 1.00 2.25 C ATOM 309 OG1 THR A 21 10.710 -7.115 -13.579 1.00 2.61 O ATOM 310 CG2 THR A 21 10.430 -9.381 -12.793 1.00 2.75 C ATOM 0 H THR A 21 9.145 -5.429 -11.354 1.00 1.59 H new ATOM 0 HA THR A 21 8.801 -7.584 -11.689 1.00 1.78 H new ATOM 0 HB THR A 21 11.798 -7.943 -11.985 1.00 2.25 H new ATOM 0 HG1 THR A 21 11.326 -7.453 -14.262 1.00 2.61 H new ATOM 0 HG21 THR A 21 11.132 -9.740 -13.546 1.00 2.75 H new ATOM 0 HG22 THR A 21 10.481 -10.023 -11.914 1.00 2.75 H new ATOM 0 HG23 THR A 21 9.419 -9.403 -13.200 1.00 2.75 H new ATOM 318 N ASP A 22 9.000 -7.966 -9.126 1.00 1.18 N ATOM 319 CA ASP A 22 9.019 -8.488 -7.752 1.00 0.96 C ATOM 320 C ASP A 22 10.200 -7.872 -6.999 1.00 0.88 C ATOM 321 O ASP A 22 11.295 -8.440 -6.920 1.00 1.33 O ATOM 322 CB ASP A 22 9.055 -10.029 -7.731 1.00 1.20 C ATOM 323 CG ASP A 22 8.880 -10.645 -6.362 1.00 1.45 C ATOM 324 OD1 ASP A 22 9.845 -10.615 -5.573 1.00 2.09 O ATOM 325 OD2 ASP A 22 7.794 -11.136 -6.040 1.00 1.65 O ATOM 0 H ASP A 22 8.142 -7.464 -9.355 1.00 1.18 H new ATOM 0 HA ASP A 22 8.097 -8.203 -7.246 1.00 0.96 H new ATOM 0 HB2 ASP A 22 8.271 -10.406 -8.387 1.00 1.20 H new ATOM 0 HB3 ASP A 22 10.006 -10.363 -8.146 1.00 1.20 H new ATOM 330 N GLY A 23 9.985 -6.668 -6.513 1.00 0.62 N ATOM 331 CA GLY A 23 11.045 -5.913 -5.905 1.00 0.64 C ATOM 332 C GLY A 23 11.376 -6.372 -4.514 1.00 0.74 C ATOM 333 O GLY A 23 12.475 -6.853 -4.257 1.00 1.25 O ATOM 0 H GLY A 23 9.081 -6.195 -6.530 1.00 0.62 H new ATOM 0 HA2 GLY A 23 11.937 -5.986 -6.527 1.00 0.64 H new ATOM 0 HA3 GLY A 23 10.762 -4.861 -5.876 1.00 0.64 H new ATOM 337 N THR A 24 10.436 -6.229 -3.629 1.00 0.68 N ATOM 338 CA THR A 24 10.610 -6.585 -2.245 1.00 0.78 C ATOM 339 C THR A 24 9.428 -7.444 -1.826 1.00 0.70 C ATOM 340 O THR A 24 8.337 -6.939 -1.635 1.00 0.94 O ATOM 341 CB THR A 24 10.657 -5.294 -1.397 1.00 1.01 C ATOM 342 OG1 THR A 24 11.671 -4.414 -1.945 1.00 1.78 O ATOM 343 CG2 THR A 24 10.990 -5.606 0.060 1.00 0.96 C ATOM 0 H THR A 24 9.512 -5.857 -3.847 1.00 0.68 H new ATOM 0 HA THR A 24 11.538 -7.138 -2.099 1.00 0.78 H new ATOM 0 HB THR A 24 9.678 -4.816 -1.428 1.00 1.01 H new ATOM 0 HG1 THR A 24 11.709 -3.590 -1.416 1.00 1.78 H new ATOM 0 HG21 THR A 24 11.017 -4.680 0.634 1.00 0.96 H new ATOM 0 HG22 THR A 24 10.229 -6.267 0.474 1.00 0.96 H new ATOM 0 HG23 THR A 24 11.963 -6.094 0.114 1.00 0.96 H new ATOM 351 N ASP A 25 9.620 -8.738 -1.857 1.00 0.63 N ATOM 352 CA ASP A 25 8.587 -9.699 -1.479 1.00 0.57 C ATOM 353 C ASP A 25 8.253 -9.632 0.007 1.00 0.74 C ATOM 354 O ASP A 25 9.135 -9.744 0.861 1.00 1.73 O ATOM 355 CB ASP A 25 9.020 -11.122 -1.837 1.00 0.66 C ATOM 356 CG ASP A 25 8.010 -12.172 -1.418 1.00 1.34 C ATOM 357 OD1 ASP A 25 8.043 -12.628 -0.265 1.00 1.86 O ATOM 358 OD2 ASP A 25 7.181 -12.584 -2.234 1.00 2.00 O ATOM 0 H ASP A 25 10.499 -9.168 -2.145 1.00 0.63 H new ATOM 0 HA ASP A 25 7.690 -9.434 -2.039 1.00 0.57 H new ATOM 0 HB2 ASP A 25 9.179 -11.188 -2.913 1.00 0.66 H new ATOM 0 HB3 ASP A 25 9.977 -11.335 -1.360 1.00 0.66 H new ATOM 363 N LEU A 26 6.983 -9.448 0.309 1.00 0.53 N ATOM 364 CA LEU A 26 6.516 -9.474 1.677 1.00 0.46 C ATOM 365 C LEU A 26 5.585 -10.661 1.912 1.00 0.60 C ATOM 366 O LEU A 26 4.375 -10.490 2.078 1.00 0.86 O ATOM 367 CB LEU A 26 5.813 -8.161 2.134 1.00 0.43 C ATOM 368 CG LEU A 26 6.666 -6.896 2.363 1.00 0.42 C ATOM 369 CD1 LEU A 26 7.856 -7.176 3.260 1.00 0.71 C ATOM 370 CD2 LEU A 26 7.082 -6.233 1.070 1.00 0.79 C ATOM 0 H LEU A 26 6.252 -9.278 -0.382 1.00 0.53 H new ATOM 0 HA LEU A 26 7.415 -9.576 2.285 1.00 0.46 H new ATOM 0 HB2 LEU A 26 5.056 -7.917 1.389 1.00 0.43 H new ATOM 0 HB3 LEU A 26 5.287 -8.376 3.064 1.00 0.43 H new ATOM 0 HG LEU A 26 6.027 -6.183 2.883 1.00 0.42 H new ATOM 0 HD11 LEU A 26 8.432 -6.261 3.397 1.00 0.71 H new ATOM 0 HD12 LEU A 26 7.506 -7.533 4.229 1.00 0.71 H new ATOM 0 HD13 LEU A 26 8.487 -7.936 2.800 1.00 0.71 H new ATOM 0 HD21 LEU A 26 7.680 -5.349 1.290 1.00 0.79 H new ATOM 0 HD22 LEU A 26 7.672 -6.931 0.477 1.00 0.79 H new ATOM 0 HD23 LEU A 26 6.194 -5.940 0.509 1.00 0.79 H new ATOM 382 N SER A 27 6.115 -11.853 1.843 1.00 0.69 N ATOM 383 CA SER A 27 5.328 -13.022 2.155 1.00 0.87 C ATOM 384 C SER A 27 5.401 -13.280 3.659 1.00 0.86 C ATOM 385 O SER A 27 6.482 -13.197 4.259 1.00 1.38 O ATOM 386 CB SER A 27 5.799 -14.229 1.348 1.00 1.31 C ATOM 387 OG SER A 27 5.707 -13.962 -0.052 1.00 1.77 O ATOM 0 H SER A 27 7.081 -12.042 1.576 1.00 0.69 H new ATOM 0 HA SER A 27 4.288 -12.849 1.879 1.00 0.87 H new ATOM 0 HB2 SER A 27 6.829 -14.470 1.611 1.00 1.31 H new ATOM 0 HB3 SER A 27 5.194 -15.100 1.599 1.00 1.31 H new ATOM 0 HG SER A 27 6.604 -13.804 -0.415 1.00 1.77 H new ATOM 393 N GLY A 28 4.275 -13.570 4.255 1.00 0.85 N ATOM 394 CA GLY A 28 4.194 -13.705 5.689 1.00 1.04 C ATOM 395 C GLY A 28 3.361 -12.581 6.254 1.00 0.98 C ATOM 396 O GLY A 28 2.566 -11.973 5.510 1.00 1.37 O ATOM 0 H GLY A 28 3.392 -13.719 3.766 1.00 0.85 H new ATOM 0 HA2 GLY A 28 3.752 -14.666 5.950 1.00 1.04 H new ATOM 0 HA3 GLY A 28 5.193 -13.685 6.124 1.00 1.04 H new ATOM 400 N ASP A 29 3.523 -12.270 7.520 1.00 0.88 N ATOM 401 CA ASP A 29 2.763 -11.185 8.128 1.00 0.85 C ATOM 402 C ASP A 29 3.623 -9.939 8.142 1.00 0.73 C ATOM 403 O ASP A 29 4.700 -9.934 8.731 1.00 0.93 O ATOM 404 CB ASP A 29 2.301 -11.540 9.542 1.00 1.08 C ATOM 405 CG ASP A 29 1.295 -10.550 10.080 1.00 1.69 C ATOM 406 OD1 ASP A 29 0.078 -10.714 9.857 1.00 2.39 O ATOM 407 OD2 ASP A 29 1.710 -9.567 10.732 1.00 2.15 O ATOM 0 H ASP A 29 4.168 -12.745 8.151 1.00 0.88 H new ATOM 0 HA ASP A 29 1.864 -11.010 7.538 1.00 0.85 H new ATOM 0 HB2 ASP A 29 1.861 -12.537 9.539 1.00 1.08 H new ATOM 0 HB3 ASP A 29 3.164 -11.575 10.206 1.00 1.08 H new ATOM 412 N PHE A 30 3.174 -8.899 7.474 1.00 0.56 N ATOM 413 CA PHE A 30 4.003 -7.706 7.297 1.00 0.50 C ATOM 414 C PHE A 30 3.274 -6.405 7.650 1.00 0.41 C ATOM 415 O PHE A 30 3.737 -5.323 7.301 1.00 0.40 O ATOM 416 CB PHE A 30 4.525 -7.654 5.839 1.00 0.50 C ATOM 417 CG PHE A 30 3.447 -7.603 4.773 1.00 0.43 C ATOM 418 CD1 PHE A 30 2.861 -8.759 4.302 1.00 0.50 C ATOM 419 CD2 PHE A 30 3.027 -6.395 4.251 1.00 0.42 C ATOM 420 CE1 PHE A 30 1.882 -8.712 3.336 1.00 0.53 C ATOM 421 CE2 PHE A 30 2.048 -6.342 3.285 1.00 0.45 C ATOM 422 CZ PHE A 30 1.474 -7.501 2.830 1.00 0.50 C ATOM 0 H PHE A 30 2.250 -8.846 7.045 1.00 0.56 H new ATOM 0 HA PHE A 30 4.837 -7.786 7.994 1.00 0.50 H new ATOM 0 HB2 PHE A 30 5.165 -6.778 5.729 1.00 0.50 H new ATOM 0 HB3 PHE A 30 5.149 -8.530 5.661 1.00 0.50 H new ATOM 0 HD1 PHE A 30 3.175 -9.714 4.697 1.00 0.50 H new ATOM 0 HD2 PHE A 30 3.474 -5.478 4.606 1.00 0.42 H new ATOM 0 HE1 PHE A 30 1.434 -9.626 2.976 1.00 0.53 H new ATOM 0 HE2 PHE A 30 1.733 -5.389 2.886 1.00 0.45 H new ATOM 0 HZ PHE A 30 0.703 -7.462 2.075 1.00 0.50 H new ATOM 432 N LEU A 31 2.189 -6.507 8.386 1.00 0.43 N ATOM 433 CA LEU A 31 1.353 -5.340 8.710 1.00 0.44 C ATOM 434 C LEU A 31 2.077 -4.277 9.532 1.00 0.52 C ATOM 435 O LEU A 31 1.860 -3.085 9.318 1.00 0.66 O ATOM 436 CB LEU A 31 0.036 -5.730 9.412 1.00 0.52 C ATOM 437 CG LEU A 31 -1.051 -6.411 8.563 1.00 0.68 C ATOM 438 CD1 LEU A 31 -1.436 -5.551 7.370 1.00 0.88 C ATOM 439 CD2 LEU A 31 -0.632 -7.796 8.121 1.00 1.47 C ATOM 0 H LEU A 31 1.852 -7.385 8.780 1.00 0.43 H new ATOM 0 HA LEU A 31 1.117 -4.902 7.740 1.00 0.44 H new ATOM 0 HB2 LEU A 31 0.281 -6.395 10.240 1.00 0.52 H new ATOM 0 HB3 LEU A 31 -0.393 -4.827 9.845 1.00 0.52 H new ATOM 0 HG LEU A 31 -1.931 -6.523 9.196 1.00 0.68 H new ATOM 0 HD11 LEU A 31 -2.206 -6.059 6.789 1.00 0.88 H new ATOM 0 HD12 LEU A 31 -1.819 -4.593 7.721 1.00 0.88 H new ATOM 0 HD13 LEU A 31 -0.560 -5.384 6.744 1.00 0.88 H new ATOM 0 HD21 LEU A 31 -1.427 -8.243 7.524 1.00 1.47 H new ATOM 0 HD22 LEU A 31 0.277 -7.728 7.523 1.00 1.47 H new ATOM 0 HD23 LEU A 31 -0.444 -8.416 8.997 1.00 1.47 H new ATOM 451 N ASP A 32 2.940 -4.696 10.441 1.00 0.60 N ATOM 452 CA ASP A 32 3.628 -3.739 11.319 1.00 0.84 C ATOM 453 C ASP A 32 5.053 -3.447 10.870 1.00 0.71 C ATOM 454 O ASP A 32 5.839 -2.828 11.616 1.00 0.85 O ATOM 455 CB ASP A 32 3.600 -4.163 12.809 1.00 1.20 C ATOM 456 CG ASP A 32 4.333 -5.447 13.130 1.00 1.57 C ATOM 457 OD1 ASP A 32 5.558 -5.429 13.290 1.00 2.05 O ATOM 458 OD2 ASP A 32 3.676 -6.499 13.277 1.00 2.21 O ATOM 0 H ASP A 32 3.185 -5.674 10.597 1.00 0.60 H new ATOM 0 HA ASP A 32 3.060 -2.813 11.231 1.00 0.84 H new ATOM 0 HB2 ASP A 32 4.030 -3.359 13.406 1.00 1.20 H new ATOM 0 HB3 ASP A 32 2.561 -4.270 13.120 1.00 1.20 H new ATOM 463 N LEU A 33 5.383 -3.839 9.658 1.00 0.55 N ATOM 464 CA LEU A 33 6.700 -3.550 9.120 1.00 0.52 C ATOM 465 C LEU A 33 6.733 -2.122 8.600 1.00 0.51 C ATOM 466 O LEU A 33 5.729 -1.613 8.110 1.00 0.77 O ATOM 467 CB LEU A 33 7.103 -4.542 8.019 1.00 0.60 C ATOM 468 CG LEU A 33 7.265 -6.008 8.447 1.00 0.84 C ATOM 469 CD1 LEU A 33 7.724 -6.854 7.275 1.00 1.48 C ATOM 470 CD2 LEU A 33 8.247 -6.135 9.604 1.00 1.44 C ATOM 0 H LEU A 33 4.766 -4.354 9.030 1.00 0.55 H new ATOM 0 HA LEU A 33 7.428 -3.660 9.924 1.00 0.52 H new ATOM 0 HB2 LEU A 33 6.354 -4.498 7.228 1.00 0.60 H new ATOM 0 HB3 LEU A 33 8.045 -4.207 7.585 1.00 0.60 H new ATOM 0 HG LEU A 33 6.293 -6.370 8.784 1.00 0.84 H new ATOM 0 HD11 LEU A 33 7.834 -7.890 7.595 1.00 1.48 H new ATOM 0 HD12 LEU A 33 6.986 -6.798 6.475 1.00 1.48 H new ATOM 0 HD13 LEU A 33 8.682 -6.483 6.912 1.00 1.48 H new ATOM 0 HD21 LEU A 33 8.343 -7.183 9.887 1.00 1.44 H new ATOM 0 HD22 LEU A 33 9.220 -5.751 9.299 1.00 1.44 H new ATOM 0 HD23 LEU A 33 7.882 -5.561 10.456 1.00 1.44 H new ATOM 482 N ARG A 34 7.866 -1.482 8.711 1.00 0.35 N ATOM 483 CA ARG A 34 7.986 -0.091 8.312 1.00 0.37 C ATOM 484 C ARG A 34 8.560 0.014 6.916 1.00 0.37 C ATOM 485 O ARG A 34 9.524 -0.681 6.582 1.00 0.49 O ATOM 486 CB ARG A 34 8.872 0.679 9.293 1.00 0.44 C ATOM 487 CG ARG A 34 8.334 0.722 10.714 1.00 0.53 C ATOM 488 CD ARG A 34 9.265 1.492 11.642 1.00 0.95 C ATOM 489 NE ARG A 34 10.597 0.868 11.739 1.00 1.56 N ATOM 490 CZ ARG A 34 11.729 1.523 12.043 1.00 2.31 C ATOM 491 NH1 ARG A 34 11.693 2.765 12.500 1.00 2.63 N ATOM 492 NH2 ARG A 34 12.881 0.890 11.985 1.00 3.28 N ATOM 0 H ARG A 34 8.725 -1.896 9.074 1.00 0.35 H new ATOM 0 HA ARG A 34 6.988 0.348 8.320 1.00 0.37 H new ATOM 0 HB2 ARG A 34 9.863 0.224 9.305 1.00 0.44 H new ATOM 0 HB3 ARG A 34 8.994 1.700 8.931 1.00 0.44 H new ATOM 0 HG2 ARG A 34 7.349 1.188 10.717 1.00 0.53 H new ATOM 0 HG3 ARG A 34 8.207 -0.294 11.087 1.00 0.53 H new ATOM 0 HD2 ARG A 34 9.371 2.515 11.281 1.00 0.95 H new ATOM 0 HD3 ARG A 34 8.819 1.549 12.635 1.00 0.95 H new ATOM 0 HE ARG A 34 10.664 -0.134 11.562 1.00 1.56 H new ATOM 0 HH11 ARG A 34 10.797 3.237 12.625 1.00 2.63 H new ATOM 0 HH12 ARG A 34 12.561 3.250 12.727 1.00 2.63 H new ATOM 0 HH21 ARG A 34 12.910 -0.092 11.710 1.00 3.28 H new ATOM 0 HH22 ARG A 34 13.745 1.381 12.215 1.00 3.28 H new ATOM 506 N PHE A 35 7.996 0.888 6.112 1.00 0.32 N ATOM 507 CA PHE A 35 8.464 1.103 4.749 1.00 0.35 C ATOM 508 C PHE A 35 9.904 1.624 4.717 1.00 0.46 C ATOM 509 O PHE A 35 10.701 1.203 3.875 1.00 0.53 O ATOM 510 CB PHE A 35 7.517 2.015 3.959 1.00 0.33 C ATOM 511 CG PHE A 35 6.161 1.407 3.703 1.00 0.34 C ATOM 512 CD1 PHE A 35 6.053 0.173 3.084 1.00 0.43 C ATOM 513 CD2 PHE A 35 5.006 2.054 4.091 1.00 0.37 C ATOM 514 CE1 PHE A 35 4.821 -0.396 2.855 1.00 0.52 C ATOM 515 CE2 PHE A 35 3.768 1.489 3.866 1.00 0.44 C ATOM 516 CZ PHE A 35 3.677 0.263 3.245 1.00 0.53 C ATOM 0 H PHE A 35 7.202 1.471 6.378 1.00 0.32 H new ATOM 0 HA PHE A 35 8.462 0.131 4.256 1.00 0.35 H new ATOM 0 HB2 PHE A 35 7.389 2.950 4.504 1.00 0.33 H new ATOM 0 HB3 PHE A 35 7.980 2.264 3.004 1.00 0.33 H new ATOM 0 HD1 PHE A 35 6.947 -0.350 2.777 1.00 0.43 H new ATOM 0 HD2 PHE A 35 5.072 3.016 4.578 1.00 0.37 H new ATOM 0 HE1 PHE A 35 4.752 -1.358 2.370 1.00 0.52 H new ATOM 0 HE2 PHE A 35 2.872 2.007 4.176 1.00 0.44 H new ATOM 0 HZ PHE A 35 2.709 -0.181 3.064 1.00 0.53 H new ATOM 526 N GLU A 36 10.249 2.485 5.673 1.00 0.59 N ATOM 527 CA GLU A 36 11.614 3.015 5.795 1.00 0.80 C ATOM 528 C GLU A 36 12.616 1.875 6.058 1.00 0.82 C ATOM 529 O GLU A 36 13.803 1.966 5.732 1.00 0.94 O ATOM 530 CB GLU A 36 11.705 4.021 6.951 1.00 1.02 C ATOM 531 CG GLU A 36 11.376 3.421 8.318 1.00 1.13 C ATOM 532 CD GLU A 36 11.760 4.317 9.456 1.00 1.46 C ATOM 533 OE1 GLU A 36 12.963 4.383 9.780 1.00 1.95 O ATOM 534 OE2 GLU A 36 10.881 4.954 10.049 1.00 1.87 O ATOM 0 H GLU A 36 9.601 2.834 6.379 1.00 0.59 H new ATOM 0 HA GLU A 36 11.859 3.512 4.856 1.00 0.80 H new ATOM 0 HB2 GLU A 36 12.712 4.437 6.980 1.00 1.02 H new ATOM 0 HB3 GLU A 36 11.024 4.849 6.754 1.00 1.02 H new ATOM 0 HG2 GLU A 36 10.307 3.213 8.370 1.00 1.13 H new ATOM 0 HG3 GLU A 36 11.892 2.466 8.424 1.00 1.13 H new ATOM 541 N ASP A 37 12.116 0.806 6.628 1.00 0.76 N ATOM 542 CA ASP A 37 12.922 -0.325 7.005 1.00 0.84 C ATOM 543 C ASP A 37 13.078 -1.269 5.830 1.00 0.79 C ATOM 544 O ASP A 37 14.197 -1.626 5.444 1.00 0.97 O ATOM 545 CB ASP A 37 12.262 -1.041 8.183 1.00 0.93 C ATOM 546 CG ASP A 37 13.038 -2.230 8.682 1.00 1.26 C ATOM 547 OD1 ASP A 37 12.848 -3.336 8.139 1.00 1.98 O ATOM 548 OD2 ASP A 37 13.877 -2.080 9.583 1.00 1.31 O ATOM 0 H ASP A 37 11.125 0.697 6.845 1.00 0.76 H new ATOM 0 HA ASP A 37 13.914 0.016 7.302 1.00 0.84 H new ATOM 0 HB2 ASP A 37 12.134 -0.333 9.001 1.00 0.93 H new ATOM 0 HB3 ASP A 37 11.266 -1.368 7.886 1.00 0.93 H new ATOM 553 N ILE A 38 11.966 -1.599 5.202 1.00 0.62 N ATOM 554 CA ILE A 38 11.951 -2.564 4.100 1.00 0.62 C ATOM 555 C ILE A 38 12.328 -1.967 2.728 1.00 0.63 C ATOM 556 O ILE A 38 11.964 -2.501 1.687 1.00 0.69 O ATOM 557 CB ILE A 38 10.612 -3.348 4.016 1.00 0.63 C ATOM 558 CG1 ILE A 38 9.414 -2.388 3.860 1.00 0.55 C ATOM 559 CG2 ILE A 38 10.451 -4.226 5.252 1.00 0.72 C ATOM 560 CD1 ILE A 38 8.065 -3.077 3.750 1.00 0.65 C ATOM 0 H ILE A 38 11.050 -1.214 5.433 1.00 0.62 H new ATOM 0 HA ILE A 38 12.743 -3.270 4.349 1.00 0.62 H new ATOM 0 HB ILE A 38 10.635 -3.985 3.132 1.00 0.63 H new ATOM 0 HG12 ILE A 38 9.393 -1.711 4.714 1.00 0.55 H new ATOM 0 HG13 ILE A 38 9.569 -1.776 2.972 1.00 0.55 H new ATOM 0 HG21 ILE A 38 9.511 -4.774 5.189 1.00 0.72 H new ATOM 0 HG22 ILE A 38 11.280 -4.932 5.307 1.00 0.72 H new ATOM 0 HG23 ILE A 38 10.447 -3.601 6.145 1.00 0.72 H new ATOM 0 HD11 ILE A 38 7.281 -2.327 3.643 1.00 0.65 H new ATOM 0 HD12 ILE A 38 8.061 -3.732 2.879 1.00 0.65 H new ATOM 0 HD13 ILE A 38 7.883 -3.667 4.649 1.00 0.65 H new ATOM 572 N GLY A 39 13.129 -0.918 2.752 1.00 0.66 N ATOM 573 CA GLY A 39 13.663 -0.317 1.530 1.00 0.76 C ATOM 574 C GLY A 39 12.613 0.303 0.628 1.00 0.64 C ATOM 575 O GLY A 39 12.659 0.153 -0.603 1.00 0.74 O ATOM 0 H GLY A 39 13.430 -0.456 3.610 1.00 0.66 H new ATOM 0 HA2 GLY A 39 14.389 0.449 1.803 1.00 0.76 H new ATOM 0 HA3 GLY A 39 14.202 -1.081 0.969 1.00 0.76 H new ATOM 579 N TYR A 40 11.666 0.977 1.213 1.00 0.50 N ATOM 580 CA TYR A 40 10.646 1.646 0.457 1.00 0.41 C ATOM 581 C TYR A 40 10.837 3.122 0.461 1.00 0.40 C ATOM 582 O TYR A 40 10.589 3.787 1.472 1.00 0.57 O ATOM 583 CB TYR A 40 9.242 1.339 0.970 1.00 0.43 C ATOM 584 CG TYR A 40 8.620 0.086 0.441 1.00 0.41 C ATOM 585 CD1 TYR A 40 9.280 -1.127 0.576 1.00 0.67 C ATOM 586 CD2 TYR A 40 7.383 0.100 -0.174 1.00 0.65 C ATOM 587 CE1 TYR A 40 8.722 -2.286 0.104 1.00 0.99 C ATOM 588 CE2 TYR A 40 6.815 -1.054 -0.651 1.00 0.97 C ATOM 589 CZ TYR A 40 7.463 -2.216 -0.555 1.00 1.10 C ATOM 590 OH TYR A 40 6.913 -3.386 -0.995 1.00 1.52 O ATOM 0 H TYR A 40 11.578 1.079 2.224 1.00 0.50 H new ATOM 0 HA TYR A 40 10.741 1.265 -0.560 1.00 0.41 H new ATOM 0 HB2 TYR A 40 9.278 1.274 2.057 1.00 0.43 H new ATOM 0 HB3 TYR A 40 8.592 2.178 0.722 1.00 0.43 H new ATOM 0 HD1 TYR A 40 10.245 -1.158 1.059 1.00 0.67 H new ATOM 0 HD2 TYR A 40 6.854 1.036 -0.281 1.00 0.65 H new ATOM 0 HE1 TYR A 40 9.227 -3.232 0.230 1.00 0.99 H new ATOM 0 HE2 TYR A 40 5.837 -1.022 -1.107 1.00 0.97 H new ATOM 0 HH TYR A 40 6.418 -3.223 -1.825 1.00 1.52 H new ATOM 600 N ASP A 41 11.301 3.639 -0.642 1.00 0.45 N ATOM 601 CA ASP A 41 11.295 5.065 -0.831 1.00 0.57 C ATOM 602 C ASP A 41 9.846 5.432 -1.069 1.00 0.46 C ATOM 603 O ASP A 41 9.056 4.571 -1.523 1.00 0.44 O ATOM 604 CB ASP A 41 12.158 5.479 -2.045 1.00 0.78 C ATOM 605 CG ASP A 41 12.140 6.984 -2.304 1.00 1.35 C ATOM 606 OD1 ASP A 41 11.258 7.471 -3.040 1.00 2.04 O ATOM 607 OD2 ASP A 41 13.013 7.694 -1.793 1.00 1.88 O ATOM 0 H ASP A 41 11.685 3.101 -1.419 1.00 0.45 H new ATOM 0 HA ASP A 41 11.716 5.578 0.034 1.00 0.57 H new ATOM 0 HB2 ASP A 41 13.186 5.157 -1.880 1.00 0.78 H new ATOM 0 HB3 ASP A 41 11.799 4.959 -2.933 1.00 0.78 H new ATOM 612 N SER A 42 9.467 6.640 -0.773 1.00 0.46 N ATOM 613 CA SER A 42 8.109 7.058 -0.961 1.00 0.47 C ATOM 614 C SER A 42 7.652 6.957 -2.415 1.00 0.45 C ATOM 615 O SER A 42 6.479 6.838 -2.658 1.00 0.49 O ATOM 616 CB SER A 42 7.889 8.422 -0.372 1.00 0.66 C ATOM 617 OG SER A 42 9.103 9.216 -0.542 1.00 1.03 O ATOM 0 H SER A 42 10.085 7.359 -0.397 1.00 0.46 H new ATOM 0 HA SER A 42 7.472 6.360 -0.417 1.00 0.47 H new ATOM 0 HB2 SER A 42 7.047 8.912 -0.862 1.00 0.66 H new ATOM 0 HB3 SER A 42 7.639 8.339 0.686 1.00 0.66 H new ATOM 622 N LEU A 43 8.587 6.972 -3.365 1.00 0.51 N ATOM 623 CA LEU A 43 8.255 6.753 -4.766 1.00 0.63 C ATOM 624 C LEU A 43 7.644 5.375 -4.927 1.00 0.56 C ATOM 625 O LEU A 43 6.565 5.236 -5.486 1.00 0.61 O ATOM 626 CB LEU A 43 9.499 6.893 -5.656 1.00 0.82 C ATOM 627 CG LEU A 43 9.350 6.487 -7.132 1.00 1.11 C ATOM 628 CD1 LEU A 43 8.219 7.244 -7.813 1.00 1.63 C ATOM 629 CD2 LEU A 43 10.659 6.712 -7.863 1.00 1.86 C ATOM 0 H LEU A 43 9.578 7.134 -3.187 1.00 0.51 H new ATOM 0 HA LEU A 43 7.535 7.510 -5.079 1.00 0.63 H new ATOM 0 HB2 LEU A 43 9.825 7.933 -5.622 1.00 0.82 H new ATOM 0 HB3 LEU A 43 10.298 6.294 -5.219 1.00 0.82 H new ATOM 0 HG LEU A 43 9.097 5.427 -7.167 1.00 1.11 H new ATOM 0 HD11 LEU A 43 8.146 6.929 -8.854 1.00 1.63 H new ATOM 0 HD12 LEU A 43 7.280 7.031 -7.303 1.00 1.63 H new ATOM 0 HD13 LEU A 43 8.420 8.314 -7.771 1.00 1.63 H new ATOM 0 HD21 LEU A 43 10.547 6.422 -8.908 1.00 1.86 H new ATOM 0 HD22 LEU A 43 10.931 7.766 -7.806 1.00 1.86 H new ATOM 0 HD23 LEU A 43 11.442 6.110 -7.402 1.00 1.86 H new ATOM 641 N ALA A 44 8.314 4.373 -4.371 1.00 0.50 N ATOM 642 CA ALA A 44 7.843 2.998 -4.424 1.00 0.48 C ATOM 643 C ALA A 44 6.510 2.881 -3.697 1.00 0.41 C ATOM 644 O ALA A 44 5.593 2.199 -4.148 1.00 0.47 O ATOM 645 CB ALA A 44 8.875 2.063 -3.802 1.00 0.51 C ATOM 0 H ALA A 44 9.196 4.492 -3.873 1.00 0.50 H new ATOM 0 HA ALA A 44 7.702 2.709 -5.465 1.00 0.48 H new ATOM 0 HB1 ALA A 44 8.511 1.037 -3.848 1.00 0.51 H new ATOM 0 HB2 ALA A 44 9.813 2.140 -4.351 1.00 0.51 H new ATOM 0 HB3 ALA A 44 9.040 2.343 -2.762 1.00 0.51 H new ATOM 651 N LEU A 45 6.404 3.591 -2.593 1.00 0.34 N ATOM 652 CA LEU A 45 5.192 3.615 -1.800 1.00 0.31 C ATOM 653 C LEU A 45 4.029 4.256 -2.590 1.00 0.32 C ATOM 654 O LEU A 45 2.922 3.707 -2.631 1.00 0.34 O ATOM 655 CB LEU A 45 5.454 4.356 -0.485 1.00 0.29 C ATOM 656 CG LEU A 45 4.272 4.493 0.469 1.00 0.33 C ATOM 657 CD1 LEU A 45 3.692 3.133 0.798 1.00 0.86 C ATOM 658 CD2 LEU A 45 4.715 5.195 1.738 1.00 0.86 C ATOM 0 H LEU A 45 7.157 4.169 -2.219 1.00 0.34 H new ATOM 0 HA LEU A 45 4.896 2.592 -1.568 1.00 0.31 H new ATOM 0 HB2 LEU A 45 6.259 3.842 0.041 1.00 0.29 H new ATOM 0 HB3 LEU A 45 5.817 5.356 -0.724 1.00 0.29 H new ATOM 0 HG LEU A 45 3.497 5.087 -0.016 1.00 0.33 H new ATOM 0 HD11 LEU A 45 2.850 3.252 1.480 1.00 0.86 H new ATOM 0 HD12 LEU A 45 3.352 2.651 -0.119 1.00 0.86 H new ATOM 0 HD13 LEU A 45 4.457 2.516 1.270 1.00 0.86 H new ATOM 0 HD21 LEU A 45 3.867 5.290 2.416 1.00 0.86 H new ATOM 0 HD22 LEU A 45 5.501 4.614 2.220 1.00 0.86 H new ATOM 0 HD23 LEU A 45 5.096 6.186 1.492 1.00 0.86 H new ATOM 670 N MET A 46 4.301 5.388 -3.236 1.00 0.35 N ATOM 671 CA MET A 46 3.316 6.083 -4.079 1.00 0.39 C ATOM 672 C MET A 46 2.903 5.193 -5.211 1.00 0.41 C ATOM 673 O MET A 46 1.733 5.042 -5.489 1.00 0.46 O ATOM 674 CB MET A 46 3.895 7.365 -4.684 1.00 0.46 C ATOM 675 CG MET A 46 4.205 8.468 -3.705 1.00 0.50 C ATOM 676 SD MET A 46 2.739 9.163 -2.925 1.00 0.85 S ATOM 677 CE MET A 46 1.874 9.832 -4.348 1.00 1.73 C ATOM 0 H MET A 46 5.208 5.853 -3.193 1.00 0.35 H new ATOM 0 HA MET A 46 2.467 6.335 -3.444 1.00 0.39 H new ATOM 0 HB2 MET A 46 4.810 7.111 -5.219 1.00 0.46 H new ATOM 0 HB3 MET A 46 3.190 7.747 -5.422 1.00 0.46 H new ATOM 0 HG2 MET A 46 4.870 8.082 -2.933 1.00 0.50 H new ATOM 0 HG3 MET A 46 4.744 9.262 -4.222 1.00 0.50 H new ATOM 0 HE1 MET A 46 1.480 10.819 -4.104 1.00 1.73 H new ATOM 0 HE2 MET A 46 2.564 9.914 -5.188 1.00 1.73 H new ATOM 0 HE3 MET A 46 1.051 9.170 -4.618 1.00 1.73 H new ATOM 687 N GLU A 47 3.887 4.585 -5.826 1.00 0.40 N ATOM 688 CA GLU A 47 3.714 3.701 -6.955 1.00 0.44 C ATOM 689 C GLU A 47 2.885 2.462 -6.558 1.00 0.42 C ATOM 690 O GLU A 47 2.223 1.842 -7.391 1.00 0.50 O ATOM 691 CB GLU A 47 5.106 3.335 -7.466 1.00 0.49 C ATOM 692 CG GLU A 47 5.146 2.501 -8.730 1.00 0.71 C ATOM 693 CD GLU A 47 4.386 3.125 -9.868 1.00 0.88 C ATOM 694 OE1 GLU A 47 4.859 4.115 -10.446 1.00 1.43 O ATOM 695 OE2 GLU A 47 3.320 2.610 -10.228 1.00 1.63 O ATOM 0 H GLU A 47 4.862 4.694 -5.547 1.00 0.40 H new ATOM 0 HA GLU A 47 3.155 4.189 -7.753 1.00 0.44 H new ATOM 0 HB2 GLU A 47 5.661 4.256 -7.643 1.00 0.49 H new ATOM 0 HB3 GLU A 47 5.631 2.793 -6.679 1.00 0.49 H new ATOM 0 HG2 GLU A 47 6.184 2.355 -9.030 1.00 0.71 H new ATOM 0 HG3 GLU A 47 4.732 1.514 -8.521 1.00 0.71 H new ATOM 702 N THR A 48 2.931 2.109 -5.292 1.00 0.38 N ATOM 703 CA THR A 48 2.115 1.039 -4.783 1.00 0.38 C ATOM 704 C THR A 48 0.692 1.562 -4.599 1.00 0.37 C ATOM 705 O THR A 48 -0.253 1.078 -5.239 1.00 0.41 O ATOM 706 CB THR A 48 2.646 0.556 -3.413 1.00 0.39 C ATOM 707 OG1 THR A 48 4.010 0.116 -3.529 1.00 0.47 O ATOM 708 CG2 THR A 48 1.787 -0.585 -2.891 1.00 0.42 C ATOM 0 H THR A 48 3.530 2.553 -4.596 1.00 0.38 H new ATOM 0 HA THR A 48 2.138 0.206 -5.485 1.00 0.38 H new ATOM 0 HB THR A 48 2.601 1.391 -2.714 1.00 0.39 H new ATOM 0 HG1 THR A 48 4.584 0.882 -3.741 1.00 0.47 H new ATOM 0 HG21 THR A 48 2.170 -0.917 -1.926 1.00 0.42 H new ATOM 0 HG22 THR A 48 0.759 -0.243 -2.775 1.00 0.42 H new ATOM 0 HG23 THR A 48 1.815 -1.415 -3.597 1.00 0.42 H new ATOM 716 N ALA A 49 0.568 2.580 -3.747 1.00 0.35 N ATOM 717 CA ALA A 49 -0.706 3.153 -3.376 1.00 0.38 C ATOM 718 C ALA A 49 -1.488 3.630 -4.583 1.00 0.40 C ATOM 719 O ALA A 49 -2.535 3.092 -4.874 1.00 0.42 O ATOM 720 CB ALA A 49 -0.509 4.289 -2.378 1.00 0.42 C ATOM 0 H ALA A 49 1.365 3.028 -3.295 1.00 0.35 H new ATOM 0 HA ALA A 49 -1.293 2.366 -2.903 1.00 0.38 H new ATOM 0 HB1 ALA A 49 -1.478 4.709 -2.109 1.00 0.42 H new ATOM 0 HB2 ALA A 49 -0.019 3.906 -1.483 1.00 0.42 H new ATOM 0 HB3 ALA A 49 0.111 5.065 -2.827 1.00 0.42 H new ATOM 726 N ALA A 50 -0.915 4.567 -5.340 1.00 0.43 N ATOM 727 CA ALA A 50 -1.602 5.228 -6.461 1.00 0.48 C ATOM 728 C ALA A 50 -2.061 4.248 -7.535 1.00 0.47 C ATOM 729 O ALA A 50 -3.079 4.464 -8.190 1.00 0.51 O ATOM 730 CB ALA A 50 -0.735 6.322 -7.057 1.00 0.58 C ATOM 0 H ALA A 50 0.041 4.893 -5.196 1.00 0.43 H new ATOM 0 HA ALA A 50 -2.504 5.682 -6.051 1.00 0.48 H new ATOM 0 HB1 ALA A 50 -1.264 6.796 -7.884 1.00 0.58 H new ATOM 0 HB2 ALA A 50 -0.513 7.067 -6.293 1.00 0.58 H new ATOM 0 HB3 ALA A 50 0.196 5.890 -7.423 1.00 0.58 H new ATOM 736 N ARG A 51 -1.342 3.155 -7.676 1.00 0.46 N ATOM 737 CA ARG A 51 -1.697 2.127 -8.632 1.00 0.51 C ATOM 738 C ARG A 51 -3.013 1.469 -8.215 1.00 0.49 C ATOM 739 O ARG A 51 -3.893 1.198 -9.049 1.00 0.62 O ATOM 740 CB ARG A 51 -0.580 1.099 -8.722 1.00 0.57 C ATOM 741 CG ARG A 51 -0.809 0.009 -9.744 1.00 0.79 C ATOM 742 CD ARG A 51 0.403 -0.889 -9.860 1.00 0.80 C ATOM 743 NE ARG A 51 1.596 -0.130 -10.250 1.00 1.38 N ATOM 744 CZ ARG A 51 2.639 -0.618 -10.918 1.00 1.81 C ATOM 745 NH1 ARG A 51 2.645 -1.881 -11.329 1.00 1.82 N ATOM 746 NH2 ARG A 51 3.649 0.174 -11.188 1.00 2.77 N ATOM 0 H ARG A 51 -0.501 2.954 -7.136 1.00 0.46 H new ATOM 0 HA ARG A 51 -1.831 2.574 -9.617 1.00 0.51 H new ATOM 0 HB2 ARG A 51 0.351 1.613 -8.961 1.00 0.57 H new ATOM 0 HB3 ARG A 51 -0.448 0.639 -7.743 1.00 0.57 H new ATOM 0 HG2 ARG A 51 -1.679 -0.583 -9.460 1.00 0.79 H new ATOM 0 HG3 ARG A 51 -1.029 0.455 -10.714 1.00 0.79 H new ATOM 0 HD2 ARG A 51 0.582 -1.386 -8.907 1.00 0.80 H new ATOM 0 HD3 ARG A 51 0.210 -1.670 -10.596 1.00 0.80 H new ATOM 0 HE ARG A 51 1.629 0.855 -9.987 1.00 1.38 H new ATOM 0 HH11 ARG A 51 1.846 -2.485 -11.133 1.00 1.82 H new ATOM 0 HH12 ARG A 51 3.448 -2.247 -11.840 1.00 1.82 H new ATOM 0 HH21 ARG A 51 3.628 1.148 -10.887 1.00 2.77 H new ATOM 0 HH22 ARG A 51 4.456 -0.184 -11.699 1.00 2.77 H new ATOM 760 N LEU A 52 -3.156 1.260 -6.923 1.00 0.41 N ATOM 761 CA LEU A 52 -4.357 0.692 -6.343 1.00 0.40 C ATOM 762 C LEU A 52 -5.454 1.745 -6.362 1.00 0.37 C ATOM 763 O LEU A 52 -6.586 1.476 -6.765 1.00 0.41 O ATOM 764 CB LEU A 52 -4.072 0.241 -4.906 1.00 0.39 C ATOM 765 CG LEU A 52 -2.961 -0.803 -4.749 1.00 0.46 C ATOM 766 CD1 LEU A 52 -2.671 -1.069 -3.281 1.00 0.49 C ATOM 767 CD2 LEU A 52 -3.344 -2.093 -5.456 1.00 0.56 C ATOM 0 H LEU A 52 -2.434 1.482 -6.238 1.00 0.41 H new ATOM 0 HA LEU A 52 -4.679 -0.175 -6.919 1.00 0.40 H new ATOM 0 HB2 LEU A 52 -3.809 1.118 -4.314 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -4.991 -0.165 -4.483 1.00 0.39 H new ATOM 0 HG LEU A 52 -2.055 -0.408 -5.208 1.00 0.46 H new ATOM 0 HD11 LEU A 52 -1.879 -1.813 -3.196 1.00 0.49 H new ATOM 0 HD12 LEU A 52 -2.353 -0.144 -2.800 1.00 0.49 H new ATOM 0 HD13 LEU A 52 -3.572 -1.441 -2.794 1.00 0.49 H new ATOM 0 HD21 LEU A 52 -2.545 -2.825 -5.336 1.00 0.56 H new ATOM 0 HD22 LEU A 52 -4.264 -2.486 -5.023 1.00 0.56 H new ATOM 0 HD23 LEU A 52 -3.498 -1.895 -6.517 1.00 0.56 H new ATOM 779 N GLU A 53 -5.070 2.944 -5.978 1.00 0.37 N ATOM 780 CA GLU A 53 -5.929 4.120 -5.934 1.00 0.38 C ATOM 781 C GLU A 53 -6.686 4.323 -7.231 1.00 0.40 C ATOM 782 O GLU A 53 -7.920 4.290 -7.250 1.00 0.44 O ATOM 783 CB GLU A 53 -5.083 5.345 -5.698 1.00 0.46 C ATOM 784 CG GLU A 53 -4.373 5.386 -4.386 1.00 0.64 C ATOM 785 CD GLU A 53 -5.314 5.634 -3.313 1.00 1.43 C ATOM 786 OE1 GLU A 53 -5.988 6.666 -3.397 1.00 1.52 O ATOM 787 OE2 GLU A 53 -5.433 4.816 -2.420 1.00 2.19 O ATOM 0 H GLU A 53 -4.116 3.139 -5.675 1.00 0.37 H new ATOM 0 HA GLU A 53 -6.648 3.966 -5.129 1.00 0.38 H new ATOM 0 HB2 GLU A 53 -4.343 5.415 -6.495 1.00 0.46 H new ATOM 0 HB3 GLU A 53 -5.719 6.227 -5.776 1.00 0.46 H new ATOM 0 HG2 GLU A 53 -3.856 4.442 -4.215 1.00 0.64 H new ATOM 0 HG3 GLU A 53 -3.613 6.167 -4.400 1.00 0.64 H new ATOM 794 N SER A 54 -5.946 4.510 -8.311 1.00 0.44 N ATOM 795 CA SER A 54 -6.523 4.777 -9.608 1.00 0.51 C ATOM 796 C SER A 54 -7.319 3.569 -10.133 1.00 0.51 C ATOM 797 O SER A 54 -8.322 3.736 -10.816 1.00 0.58 O ATOM 798 CB SER A 54 -5.415 5.153 -10.593 1.00 0.61 C ATOM 799 OG SER A 54 -4.597 6.208 -10.078 1.00 1.18 O ATOM 0 H SER A 54 -4.926 4.480 -8.308 1.00 0.44 H new ATOM 0 HA SER A 54 -7.220 5.609 -9.508 1.00 0.51 H new ATOM 0 HB2 SER A 54 -4.797 4.279 -10.800 1.00 0.61 H new ATOM 0 HB3 SER A 54 -5.857 5.462 -11.540 1.00 0.61 H new ATOM 0 HG SER A 54 -3.975 5.845 -9.413 1.00 1.18 H new ATOM 805 N ARG A 55 -6.893 2.360 -9.772 1.00 0.49 N ATOM 806 CA ARG A 55 -7.552 1.155 -10.267 1.00 0.53 C ATOM 807 C ARG A 55 -8.903 0.935 -9.580 1.00 0.54 C ATOM 808 O ARG A 55 -9.916 0.717 -10.237 1.00 0.67 O ATOM 809 CB ARG A 55 -6.670 -0.101 -10.080 1.00 0.60 C ATOM 810 CG ARG A 55 -7.335 -1.370 -10.605 1.00 0.76 C ATOM 811 CD ARG A 55 -6.559 -2.642 -10.310 1.00 0.93 C ATOM 812 NE ARG A 55 -5.262 -2.747 -10.998 1.00 1.46 N ATOM 813 CZ ARG A 55 -4.599 -3.912 -11.161 1.00 2.05 C ATOM 814 NH1 ARG A 55 -5.212 -5.070 -10.904 1.00 2.15 N ATOM 815 NH2 ARG A 55 -3.376 -3.919 -11.656 1.00 2.93 N ATOM 0 H ARG A 55 -6.105 2.190 -9.147 1.00 0.49 H new ATOM 0 HA ARG A 55 -7.716 1.308 -11.334 1.00 0.53 H new ATOM 0 HB2 ARG A 55 -5.721 0.047 -10.595 1.00 0.60 H new ATOM 0 HB3 ARG A 55 -6.442 -0.226 -9.021 1.00 0.60 H new ATOM 0 HG2 ARG A 55 -8.330 -1.454 -10.168 1.00 0.76 H new ATOM 0 HG3 ARG A 55 -7.467 -1.279 -11.683 1.00 0.76 H new ATOM 0 HD2 ARG A 55 -6.391 -2.707 -9.235 1.00 0.93 H new ATOM 0 HD3 ARG A 55 -7.173 -3.498 -10.589 1.00 0.93 H new ATOM 0 HE ARG A 55 -4.842 -1.896 -11.371 1.00 1.46 H new ATOM 0 HH11 ARG A 55 -6.181 -5.074 -10.585 1.00 2.15 H new ATOM 0 HH12 ARG A 55 -4.712 -5.950 -11.027 1.00 2.15 H new ATOM 0 HH21 ARG A 55 -2.927 -3.041 -11.918 1.00 2.93 H new ATOM 0 HH22 ARG A 55 -2.880 -4.802 -11.777 1.00 2.93 H new ATOM 829 N TYR A 56 -8.916 1.013 -8.264 1.00 0.51 N ATOM 830 CA TYR A 56 -10.117 0.691 -7.506 1.00 0.59 C ATOM 831 C TYR A 56 -10.981 1.926 -7.235 1.00 0.64 C ATOM 832 O TYR A 56 -12.076 1.822 -6.685 1.00 0.81 O ATOM 833 CB TYR A 56 -9.756 -0.063 -6.214 1.00 0.66 C ATOM 834 CG TYR A 56 -8.963 -1.338 -6.481 1.00 0.71 C ATOM 835 CD1 TYR A 56 -9.592 -2.519 -6.862 1.00 0.89 C ATOM 836 CD2 TYR A 56 -7.581 -1.345 -6.373 1.00 0.71 C ATOM 837 CE1 TYR A 56 -8.856 -3.663 -7.131 1.00 0.99 C ATOM 838 CE2 TYR A 56 -6.844 -2.474 -6.632 1.00 0.82 C ATOM 839 CZ TYR A 56 -7.478 -3.632 -7.011 1.00 0.95 C ATOM 840 OH TYR A 56 -6.729 -4.760 -7.286 1.00 1.09 O ATOM 0 H TYR A 56 -8.116 1.294 -7.697 1.00 0.51 H new ATOM 0 HA TYR A 56 -10.728 0.028 -8.118 1.00 0.59 H new ATOM 0 HB2 TYR A 56 -9.175 0.593 -5.565 1.00 0.66 H new ATOM 0 HB3 TYR A 56 -10.671 -0.314 -5.677 1.00 0.66 H new ATOM 0 HD1 TYR A 56 -10.668 -2.545 -6.949 1.00 0.89 H new ATOM 0 HD2 TYR A 56 -7.071 -0.440 -6.078 1.00 0.71 H new ATOM 0 HE1 TYR A 56 -9.355 -4.572 -7.432 1.00 0.99 H new ATOM 0 HE2 TYR A 56 -5.768 -2.452 -6.538 1.00 0.82 H new ATOM 0 HH TYR A 56 -5.779 -4.562 -7.152 1.00 1.09 H new ATOM 850 N GLY A 57 -10.483 3.082 -7.624 1.00 0.59 N ATOM 851 CA GLY A 57 -11.251 4.303 -7.518 1.00 0.67 C ATOM 852 C GLY A 57 -11.343 4.838 -6.107 1.00 0.66 C ATOM 853 O GLY A 57 -12.437 5.026 -5.585 1.00 0.88 O ATOM 0 H GLY A 57 -9.549 3.200 -8.017 1.00 0.59 H new ATOM 0 HA2 GLY A 57 -10.801 5.062 -8.157 1.00 0.67 H new ATOM 0 HA3 GLY A 57 -12.257 4.124 -7.896 1.00 0.67 H new ATOM 857 N VAL A 58 -10.207 5.052 -5.482 1.00 0.49 N ATOM 858 CA VAL A 58 -10.150 5.639 -4.142 1.00 0.47 C ATOM 859 C VAL A 58 -9.264 6.888 -4.179 1.00 0.44 C ATOM 860 O VAL A 58 -8.705 7.188 -5.247 1.00 0.46 O ATOM 861 CB VAL A 58 -9.697 4.634 -3.034 1.00 0.51 C ATOM 862 CG1 VAL A 58 -10.641 3.469 -2.968 1.00 0.68 C ATOM 863 CG2 VAL A 58 -8.332 4.103 -3.304 1.00 0.64 C ATOM 0 H VAL A 58 -9.294 4.828 -5.878 1.00 0.49 H new ATOM 0 HA VAL A 58 -11.165 5.919 -3.860 1.00 0.47 H new ATOM 0 HB VAL A 58 -9.694 5.180 -2.091 1.00 0.51 H new ATOM 0 HG11 VAL A 58 -10.312 2.778 -2.192 1.00 0.68 H new ATOM 0 HG12 VAL A 58 -11.644 3.826 -2.735 1.00 0.68 H new ATOM 0 HG13 VAL A 58 -10.653 2.956 -3.929 1.00 0.68 H new ATOM 0 HG21 VAL A 58 -8.049 3.407 -2.514 1.00 0.64 H new ATOM 0 HG22 VAL A 58 -8.326 3.585 -4.263 1.00 0.64 H new ATOM 0 HG23 VAL A 58 -7.620 4.928 -3.333 1.00 0.64 H new ATOM 873 N SER A 59 -9.135 7.625 -3.081 1.00 0.46 N ATOM 874 CA SER A 59 -8.367 8.855 -3.130 1.00 0.54 C ATOM 875 C SER A 59 -7.571 9.143 -1.826 1.00 0.51 C ATOM 876 O SER A 59 -8.081 9.749 -0.869 1.00 0.66 O ATOM 877 CB SER A 59 -9.286 10.039 -3.513 1.00 0.73 C ATOM 878 OG SER A 59 -8.558 11.230 -3.800 1.00 1.33 O ATOM 0 H SER A 59 -9.541 7.398 -2.173 1.00 0.46 H new ATOM 0 HA SER A 59 -7.610 8.728 -3.904 1.00 0.54 H new ATOM 0 HB2 SER A 59 -9.882 9.764 -4.383 1.00 0.73 H new ATOM 0 HB3 SER A 59 -9.983 10.232 -2.697 1.00 0.73 H new ATOM 0 HG SER A 59 -9.183 11.946 -4.037 1.00 1.33 H new ATOM 884 N ILE A 60 -6.380 8.613 -1.776 1.00 0.47 N ATOM 885 CA ILE A 60 -5.387 8.916 -0.768 1.00 0.44 C ATOM 886 C ILE A 60 -4.419 9.943 -1.382 1.00 0.35 C ATOM 887 O ILE A 60 -3.725 9.645 -2.369 1.00 0.37 O ATOM 888 CB ILE A 60 -4.607 7.618 -0.327 1.00 0.52 C ATOM 889 CG1 ILE A 60 -5.581 6.624 0.325 1.00 0.73 C ATOM 890 CG2 ILE A 60 -3.424 7.933 0.624 1.00 0.50 C ATOM 891 CD1 ILE A 60 -4.956 5.295 0.693 1.00 0.61 C ATOM 0 H ILE A 60 -6.056 7.930 -2.461 1.00 0.47 H new ATOM 0 HA ILE A 60 -5.866 9.316 0.126 1.00 0.44 H new ATOM 0 HB ILE A 60 -4.176 7.170 -1.222 1.00 0.52 H new ATOM 0 HG12 ILE A 60 -5.999 7.078 1.224 1.00 0.73 H new ATOM 0 HG13 ILE A 60 -6.412 6.446 -0.358 1.00 0.73 H new ATOM 0 HG21 ILE A 60 -2.920 7.006 0.898 1.00 0.50 H new ATOM 0 HG22 ILE A 60 -2.719 8.594 0.121 1.00 0.50 H new ATOM 0 HG23 ILE A 60 -3.800 8.421 1.523 1.00 0.50 H new ATOM 0 HD11 ILE A 60 -5.710 4.652 1.147 1.00 0.61 H new ATOM 0 HD12 ILE A 60 -4.564 4.817 -0.204 1.00 0.61 H new ATOM 0 HD13 ILE A 60 -4.144 5.459 1.401 1.00 0.61 H new ATOM 903 N PRO A 61 -4.443 11.190 -0.874 1.00 0.38 N ATOM 904 CA PRO A 61 -3.569 12.281 -1.351 1.00 0.40 C ATOM 905 C PRO A 61 -2.088 11.984 -1.103 1.00 0.34 C ATOM 906 O PRO A 61 -1.760 11.230 -0.187 1.00 0.30 O ATOM 907 CB PRO A 61 -4.006 13.488 -0.510 1.00 0.52 C ATOM 908 CG PRO A 61 -5.351 13.127 0.016 1.00 0.57 C ATOM 909 CD PRO A 61 -5.349 11.645 0.189 1.00 0.50 C ATOM 0 HA PRO A 61 -3.664 12.433 -2.426 1.00 0.40 H new ATOM 0 HB2 PRO A 61 -3.303 13.678 0.301 1.00 0.52 H new ATOM 0 HB3 PRO A 61 -4.049 14.394 -1.114 1.00 0.52 H new ATOM 0 HG2 PRO A 61 -5.545 13.629 0.964 1.00 0.57 H new ATOM 0 HG3 PRO A 61 -6.135 13.437 -0.675 1.00 0.57 H new ATOM 0 HD2 PRO A 61 -4.991 11.354 1.177 1.00 0.50 H new ATOM 0 HD3 PRO A 61 -6.348 11.224 0.076 1.00 0.50 H new ATOM 917 N ASP A 62 -1.210 12.595 -1.915 1.00 0.43 N ATOM 918 CA ASP A 62 0.273 12.410 -1.846 1.00 0.48 C ATOM 919 C ASP A 62 0.781 12.492 -0.409 1.00 0.43 C ATOM 920 O ASP A 62 1.448 11.584 0.080 1.00 0.47 O ATOM 921 CB ASP A 62 1.012 13.503 -2.652 1.00 0.71 C ATOM 922 CG ASP A 62 0.649 13.585 -4.115 1.00 1.29 C ATOM 923 OD1 ASP A 62 -0.409 14.165 -4.437 1.00 1.64 O ATOM 924 OD2 ASP A 62 1.446 13.155 -4.978 1.00 2.10 O ATOM 0 H ASP A 62 -1.499 13.241 -2.650 1.00 0.43 H new ATOM 0 HA ASP A 62 0.474 11.423 -2.263 1.00 0.48 H new ATOM 0 HB2 ASP A 62 0.811 14.470 -2.190 1.00 0.71 H new ATOM 0 HB3 ASP A 62 2.085 13.328 -2.570 1.00 0.71 H new ATOM 929 N ASP A 63 0.409 13.571 0.271 1.00 0.46 N ATOM 930 CA ASP A 63 0.856 13.844 1.656 1.00 0.55 C ATOM 931 C ASP A 63 0.368 12.787 2.649 1.00 0.46 C ATOM 932 O ASP A 63 0.976 12.569 3.691 1.00 0.52 O ATOM 933 CB ASP A 63 0.417 15.254 2.087 1.00 0.78 C ATOM 934 CG ASP A 63 0.764 15.599 3.528 1.00 1.38 C ATOM 935 OD1 ASP A 63 1.966 15.687 3.863 1.00 1.57 O ATOM 936 OD2 ASP A 63 -0.173 15.854 4.331 1.00 2.18 O ATOM 0 H ASP A 63 -0.209 14.287 -0.110 1.00 0.46 H new ATOM 0 HA ASP A 63 1.945 13.794 1.663 1.00 0.55 H new ATOM 0 HB2 ASP A 63 0.883 15.986 1.427 1.00 0.78 H new ATOM 0 HB3 ASP A 63 -0.661 15.344 1.952 1.00 0.78 H new ATOM 941 N VAL A 64 -0.723 12.134 2.310 1.00 0.42 N ATOM 942 CA VAL A 64 -1.289 11.079 3.136 1.00 0.43 C ATOM 943 C VAL A 64 -0.638 9.734 2.767 1.00 0.38 C ATOM 944 O VAL A 64 -0.368 8.898 3.625 1.00 0.47 O ATOM 945 CB VAL A 64 -2.830 10.997 2.961 1.00 0.51 C ATOM 946 CG1 VAL A 64 -3.440 9.943 3.876 1.00 0.60 C ATOM 947 CG2 VAL A 64 -3.465 12.350 3.222 1.00 0.58 C ATOM 0 H VAL A 64 -1.246 12.317 1.454 1.00 0.42 H new ATOM 0 HA VAL A 64 -1.084 11.308 4.182 1.00 0.43 H new ATOM 0 HB VAL A 64 -3.032 10.703 1.931 1.00 0.51 H new ATOM 0 HG11 VAL A 64 -4.519 9.913 3.727 1.00 0.60 H new ATOM 0 HG12 VAL A 64 -3.014 8.967 3.642 1.00 0.60 H new ATOM 0 HG13 VAL A 64 -3.224 10.194 4.915 1.00 0.60 H new ATOM 0 HG21 VAL A 64 -4.545 12.276 3.095 1.00 0.58 H new ATOM 0 HG22 VAL A 64 -3.240 12.667 4.240 1.00 0.58 H new ATOM 0 HG23 VAL A 64 -3.067 13.081 2.518 1.00 0.58 H new ATOM 957 N ALA A 65 -0.370 9.549 1.482 1.00 0.31 N ATOM 958 CA ALA A 65 0.273 8.335 0.983 1.00 0.35 C ATOM 959 C ALA A 65 1.688 8.239 1.511 1.00 0.43 C ATOM 960 O ALA A 65 2.163 7.180 1.841 1.00 0.53 O ATOM 961 CB ALA A 65 0.299 8.318 -0.532 1.00 0.40 C ATOM 0 H ALA A 65 -0.590 10.231 0.756 1.00 0.31 H new ATOM 0 HA ALA A 65 -0.306 7.480 1.333 1.00 0.35 H new ATOM 0 HB1 ALA A 65 0.783 7.404 -0.877 1.00 0.40 H new ATOM 0 HB2 ALA A 65 -0.721 8.355 -0.914 1.00 0.40 H new ATOM 0 HB3 ALA A 65 0.854 9.182 -0.896 1.00 0.40 H new ATOM 967 N GLY A 66 2.347 9.367 1.605 1.00 0.48 N ATOM 968 CA GLY A 66 3.675 9.393 2.159 1.00 0.61 C ATOM 969 C GLY A 66 3.645 9.491 3.675 1.00 0.63 C ATOM 970 O GLY A 66 4.673 9.702 4.315 1.00 0.88 O ATOM 0 H GLY A 66 1.987 10.274 1.307 1.00 0.48 H new ATOM 0 HA2 GLY A 66 4.212 8.492 1.862 1.00 0.61 H new ATOM 0 HA3 GLY A 66 4.225 10.241 1.750 1.00 0.61 H new ATOM 974 N ARG A 67 2.461 9.323 4.249 1.00 0.56 N ATOM 975 CA ARG A 67 2.269 9.423 5.677 1.00 0.63 C ATOM 976 C ARG A 67 1.952 8.031 6.253 1.00 0.51 C ATOM 977 O ARG A 67 1.731 7.870 7.456 1.00 0.69 O ATOM 978 CB ARG A 67 1.118 10.400 5.966 1.00 0.84 C ATOM 979 CG ARG A 67 1.094 10.972 7.368 1.00 1.49 C ATOM 980 CD ARG A 67 2.343 11.798 7.632 1.00 2.24 C ATOM 981 NE ARG A 67 2.501 12.920 6.674 1.00 2.85 N ATOM 982 CZ ARG A 67 3.543 13.781 6.664 1.00 3.81 C ATOM 983 NH1 ARG A 67 4.538 13.649 7.552 1.00 4.32 N ATOM 984 NH2 ARG A 67 3.585 14.769 5.773 1.00 4.63 N ATOM 0 H ARG A 67 1.609 9.113 3.730 1.00 0.56 H new ATOM 0 HA ARG A 67 3.178 9.797 6.149 1.00 0.63 H new ATOM 0 HB2 ARG A 67 1.176 11.225 5.255 1.00 0.84 H new ATOM 0 HB3 ARG A 67 0.173 9.888 5.784 1.00 0.84 H new ATOM 0 HG2 ARG A 67 0.207 11.592 7.498 1.00 1.49 H new ATOM 0 HG3 ARG A 67 1.026 10.163 8.095 1.00 1.49 H new ATOM 0 HD2 ARG A 67 2.303 12.195 8.646 1.00 2.24 H new ATOM 0 HD3 ARG A 67 3.219 11.152 7.576 1.00 2.24 H new ATOM 0 HE ARG A 67 1.772 13.051 5.973 1.00 2.85 H new ATOM 0 HH11 ARG A 67 4.511 12.896 8.240 1.00 4.32 H new ATOM 0 HH12 ARG A 67 5.322 14.301 7.540 1.00 4.32 H new ATOM 0 HH21 ARG A 67 2.830 14.878 5.096 1.00 4.63 H new ATOM 0 HH22 ARG A 67 4.372 15.418 5.767 1.00 4.63 H new ATOM 998 N VAL A 68 1.909 7.033 5.386 1.00 0.39 N ATOM 999 CA VAL A 68 1.681 5.666 5.819 1.00 0.37 C ATOM 1000 C VAL A 68 3.023 4.953 5.978 1.00 0.38 C ATOM 1001 O VAL A 68 3.822 4.882 5.042 1.00 0.58 O ATOM 1002 CB VAL A 68 0.688 4.875 4.882 1.00 0.40 C ATOM 1003 CG1 VAL A 68 -0.692 5.481 4.983 1.00 0.50 C ATOM 1004 CG2 VAL A 68 1.115 4.850 3.412 1.00 0.42 C ATOM 0 H VAL A 68 2.029 7.144 4.379 1.00 0.39 H new ATOM 0 HA VAL A 68 1.182 5.699 6.788 1.00 0.37 H new ATOM 0 HB VAL A 68 0.694 3.842 5.231 1.00 0.40 H new ATOM 0 HG11 VAL A 68 -1.378 4.934 4.336 1.00 0.50 H new ATOM 0 HG12 VAL A 68 -1.041 5.421 6.014 1.00 0.50 H new ATOM 0 HG13 VAL A 68 -0.654 6.525 4.672 1.00 0.50 H new ATOM 0 HG21 VAL A 68 0.384 4.289 2.830 1.00 0.42 H new ATOM 0 HG22 VAL A 68 1.174 5.870 3.033 1.00 0.42 H new ATOM 0 HG23 VAL A 68 2.091 4.373 3.325 1.00 0.42 H new ATOM 1014 N ASP A 69 3.311 4.519 7.186 1.00 0.43 N ATOM 1015 CA ASP A 69 4.596 3.886 7.496 1.00 0.52 C ATOM 1016 C ASP A 69 4.507 2.397 7.467 1.00 0.35 C ATOM 1017 O ASP A 69 5.482 1.715 7.160 1.00 0.33 O ATOM 1018 CB ASP A 69 5.145 4.338 8.842 1.00 0.81 C ATOM 1019 CG ASP A 69 5.683 5.730 8.810 1.00 1.27 C ATOM 1020 OD1 ASP A 69 6.844 5.909 8.376 1.00 1.49 O ATOM 1021 OD2 ASP A 69 4.978 6.675 9.233 1.00 2.03 O ATOM 0 H ASP A 69 2.675 4.589 7.981 1.00 0.43 H new ATOM 0 HA ASP A 69 5.285 4.208 6.715 1.00 0.52 H new ATOM 0 HB2 ASP A 69 4.355 4.276 9.591 1.00 0.81 H new ATOM 0 HB3 ASP A 69 5.935 3.655 9.155 1.00 0.81 H new ATOM 1026 N THR A 70 3.365 1.895 7.797 1.00 0.32 N ATOM 1027 CA THR A 70 3.128 0.490 7.786 1.00 0.27 C ATOM 1028 C THR A 70 2.094 0.155 6.716 1.00 0.25 C ATOM 1029 O THR A 70 1.225 0.991 6.389 1.00 0.28 O ATOM 1030 CB THR A 70 2.622 -0.005 9.166 1.00 0.35 C ATOM 1031 OG1 THR A 70 1.458 0.734 9.555 1.00 0.46 O ATOM 1032 CG2 THR A 70 3.688 0.146 10.230 1.00 0.41 C ATOM 0 H THR A 70 2.562 2.454 8.085 1.00 0.32 H new ATOM 0 HA THR A 70 4.070 -0.013 7.566 1.00 0.27 H new ATOM 0 HB THR A 70 2.375 -1.062 9.070 1.00 0.35 H new ATOM 0 HG1 THR A 70 1.654 1.694 9.523 1.00 0.46 H new ATOM 0 HG21 THR A 70 3.302 -0.210 11.185 1.00 0.41 H new ATOM 0 HG22 THR A 70 4.565 -0.439 9.952 1.00 0.41 H new ATOM 0 HG23 THR A 70 3.966 1.196 10.320 1.00 0.41 H new ATOM 1040 N PRO A 71 2.167 -1.056 6.138 1.00 0.26 N ATOM 1041 CA PRO A 71 1.197 -1.527 5.143 1.00 0.27 C ATOM 1042 C PRO A 71 -0.215 -1.551 5.723 1.00 0.25 C ATOM 1043 O PRO A 71 -1.201 -1.397 4.997 1.00 0.27 O ATOM 1044 CB PRO A 71 1.676 -2.946 4.830 1.00 0.33 C ATOM 1045 CG PRO A 71 3.117 -2.935 5.187 1.00 0.37 C ATOM 1046 CD PRO A 71 3.226 -2.050 6.376 1.00 0.31 C ATOM 0 HA PRO A 71 1.146 -0.886 4.263 1.00 0.27 H new ATOM 0 HB2 PRO A 71 1.128 -3.688 5.411 1.00 0.33 H new ATOM 0 HB3 PRO A 71 1.529 -3.192 3.778 1.00 0.33 H new ATOM 0 HG2 PRO A 71 3.473 -3.940 5.412 1.00 0.37 H new ATOM 0 HG3 PRO A 71 3.723 -2.560 4.362 1.00 0.37 H new ATOM 0 HD2 PRO A 71 3.066 -2.598 7.305 1.00 0.31 H new ATOM 0 HD3 PRO A 71 4.209 -1.585 6.446 1.00 0.31 H new ATOM 1054 N ARG A 72 -0.281 -1.706 7.050 1.00 0.24 N ATOM 1055 CA ARG A 72 -1.526 -1.690 7.801 1.00 0.28 C ATOM 1056 C ARG A 72 -2.278 -0.396 7.522 1.00 0.27 C ATOM 1057 O ARG A 72 -3.452 -0.412 7.222 1.00 0.34 O ATOM 1058 CB ARG A 72 -1.220 -1.775 9.298 1.00 0.39 C ATOM 1059 CG ARG A 72 -2.446 -1.738 10.198 1.00 0.80 C ATOM 1060 CD ARG A 72 -2.048 -1.619 11.657 1.00 1.03 C ATOM 1061 NE ARG A 72 -1.242 -2.756 12.120 1.00 1.35 N ATOM 1062 CZ ARG A 72 -0.168 -2.664 12.920 1.00 2.07 C ATOM 1063 NH1 ARG A 72 0.345 -1.475 13.223 1.00 2.71 N ATOM 1064 NH2 ARG A 72 0.396 -3.760 13.399 1.00 2.59 N ATOM 0 H ARG A 72 0.544 -1.847 7.633 1.00 0.24 H new ATOM 0 HA ARG A 72 -2.137 -2.541 7.499 1.00 0.28 H new ATOM 0 HB2 ARG A 72 -0.671 -2.697 9.492 1.00 0.39 H new ATOM 0 HB3 ARG A 72 -0.562 -0.949 9.568 1.00 0.39 H new ATOM 0 HG2 ARG A 72 -3.079 -0.895 9.921 1.00 0.80 H new ATOM 0 HG3 ARG A 72 -3.036 -2.643 10.051 1.00 0.80 H new ATOM 0 HD2 ARG A 72 -1.485 -0.697 11.801 1.00 1.03 H new ATOM 0 HD3 ARG A 72 -2.947 -1.543 12.269 1.00 1.03 H new ATOM 0 HE ARG A 72 -1.520 -3.687 11.810 1.00 1.35 H new ATOM 0 HH11 ARG A 72 -0.078 -0.626 12.847 1.00 2.71 H new ATOM 0 HH12 ARG A 72 1.161 -1.412 13.831 1.00 2.71 H new ATOM 0 HH21 ARG A 72 0.015 -4.676 13.161 1.00 2.59 H new ATOM 0 HH22 ARG A 72 1.212 -3.690 14.007 1.00 2.59 H new ATOM 1078 N GLU A 73 -1.557 0.710 7.578 1.00 0.24 N ATOM 1079 CA GLU A 73 -2.125 2.033 7.378 1.00 0.28 C ATOM 1080 C GLU A 73 -2.643 2.211 5.951 1.00 0.25 C ATOM 1081 O GLU A 73 -3.764 2.656 5.754 1.00 0.26 O ATOM 1082 CB GLU A 73 -1.084 3.088 7.716 1.00 0.34 C ATOM 1083 CG GLU A 73 -0.672 3.073 9.169 1.00 0.46 C ATOM 1084 CD GLU A 73 0.542 3.907 9.430 1.00 1.12 C ATOM 1085 OE1 GLU A 73 1.647 3.425 9.169 1.00 1.97 O ATOM 1086 OE2 GLU A 73 0.428 5.033 9.929 1.00 1.36 O ATOM 0 H GLU A 73 -0.554 0.716 7.765 1.00 0.24 H new ATOM 0 HA GLU A 73 -2.980 2.149 8.044 1.00 0.28 H new ATOM 0 HB2 GLU A 73 -0.203 2.932 7.094 1.00 0.34 H new ATOM 0 HB3 GLU A 73 -1.480 4.073 7.467 1.00 0.34 H new ATOM 0 HG2 GLU A 73 -1.497 3.437 9.781 1.00 0.46 H new ATOM 0 HG3 GLU A 73 -0.476 2.046 9.477 1.00 0.46 H new ATOM 1093 N LEU A 74 -1.834 1.809 4.969 1.00 0.24 N ATOM 1094 CA LEU A 74 -2.200 1.940 3.545 1.00 0.25 C ATOM 1095 C LEU A 74 -3.473 1.123 3.286 1.00 0.25 C ATOM 1096 O LEU A 74 -4.437 1.611 2.681 1.00 0.26 O ATOM 1097 CB LEU A 74 -1.033 1.424 2.658 1.00 0.28 C ATOM 1098 CG LEU A 74 -0.918 1.968 1.208 1.00 0.35 C ATOM 1099 CD1 LEU A 74 0.385 1.499 0.582 1.00 0.93 C ATOM 1100 CD2 LEU A 74 -2.082 1.528 0.330 1.00 0.88 C ATOM 0 H LEU A 74 -0.918 1.389 5.127 1.00 0.24 H new ATOM 0 HA LEU A 74 -2.386 2.985 3.298 1.00 0.25 H new ATOM 0 HB2 LEU A 74 -0.099 1.648 3.173 1.00 0.28 H new ATOM 0 HB3 LEU A 74 -1.113 0.338 2.601 1.00 0.28 H new ATOM 0 HG LEU A 74 -0.940 3.056 1.271 1.00 0.35 H new ATOM 0 HD11 LEU A 74 0.459 1.884 -0.435 1.00 0.93 H new ATOM 0 HD12 LEU A 74 1.225 1.867 1.172 1.00 0.93 H new ATOM 0 HD13 LEU A 74 0.407 0.409 0.560 1.00 0.93 H new ATOM 0 HD21 LEU A 74 -1.955 1.934 -0.673 1.00 0.88 H new ATOM 0 HD22 LEU A 74 -2.109 0.439 0.280 1.00 0.88 H new ATOM 0 HD23 LEU A 74 -3.017 1.895 0.754 1.00 0.88 H new ATOM 1112 N LEU A 75 -3.483 -0.097 3.797 1.00 0.26 N ATOM 1113 CA LEU A 75 -4.606 -0.978 3.621 1.00 0.29 C ATOM 1114 C LEU A 75 -5.829 -0.463 4.355 1.00 0.29 C ATOM 1115 O LEU A 75 -6.909 -0.481 3.807 1.00 0.33 O ATOM 1116 CB LEU A 75 -4.273 -2.397 4.075 1.00 0.34 C ATOM 1117 CG LEU A 75 -5.389 -3.435 3.900 1.00 0.40 C ATOM 1118 CD1 LEU A 75 -5.784 -3.567 2.437 1.00 0.50 C ATOM 1119 CD2 LEU A 75 -4.958 -4.776 4.465 1.00 0.45 C ATOM 0 H LEU A 75 -2.716 -0.494 4.340 1.00 0.26 H new ATOM 0 HA LEU A 75 -4.833 -1.005 2.555 1.00 0.29 H new ATOM 0 HB2 LEU A 75 -3.396 -2.738 3.524 1.00 0.34 H new ATOM 0 HB3 LEU A 75 -3.995 -2.365 5.128 1.00 0.34 H new ATOM 0 HG LEU A 75 -6.264 -3.093 4.453 1.00 0.40 H new ATOM 0 HD11 LEU A 75 -6.577 -4.309 2.340 1.00 0.50 H new ATOM 0 HD12 LEU A 75 -6.140 -2.605 2.068 1.00 0.50 H new ATOM 0 HD13 LEU A 75 -4.919 -3.882 1.854 1.00 0.50 H new ATOM 0 HD21 LEU A 75 -5.761 -5.501 4.333 1.00 0.45 H new ATOM 0 HD22 LEU A 75 -4.067 -5.122 3.941 1.00 0.45 H new ATOM 0 HD23 LEU A 75 -4.736 -4.669 5.527 1.00 0.45 H new ATOM 1131 N ASP A 76 -5.639 0.048 5.565 1.00 0.28 N ATOM 1132 CA ASP A 76 -6.748 0.539 6.393 1.00 0.32 C ATOM 1133 C ASP A 76 -7.412 1.729 5.744 1.00 0.29 C ATOM 1134 O ASP A 76 -8.646 1.825 5.714 1.00 0.33 O ATOM 1135 CB ASP A 76 -6.278 0.879 7.814 1.00 0.37 C ATOM 1136 CG ASP A 76 -7.361 1.497 8.682 1.00 0.47 C ATOM 1137 OD1 ASP A 76 -8.299 0.779 9.064 1.00 0.60 O ATOM 1138 OD2 ASP A 76 -7.291 2.718 8.993 1.00 0.54 O ATOM 0 H ASP A 76 -4.722 0.136 6.003 1.00 0.28 H new ATOM 0 HA ASP A 76 -7.484 -0.261 6.474 1.00 0.32 H new ATOM 0 HB2 ASP A 76 -5.914 -0.029 8.294 1.00 0.37 H new ATOM 0 HB3 ASP A 76 -5.435 1.568 7.754 1.00 0.37 H new ATOM 1143 N LEU A 77 -6.599 2.603 5.181 1.00 0.24 N ATOM 1144 CA LEU A 77 -7.092 3.749 4.447 1.00 0.24 C ATOM 1145 C LEU A 77 -7.971 3.295 3.282 1.00 0.24 C ATOM 1146 O LEU A 77 -9.130 3.705 3.163 1.00 0.28 O ATOM 1147 CB LEU A 77 -5.938 4.602 3.928 1.00 0.27 C ATOM 1148 CG LEU A 77 -5.102 5.363 4.961 1.00 0.33 C ATOM 1149 CD1 LEU A 77 -4.052 6.211 4.262 1.00 0.43 C ATOM 1150 CD2 LEU A 77 -5.996 6.233 5.830 1.00 0.44 C ATOM 0 H LEU A 77 -5.582 2.537 5.220 1.00 0.24 H new ATOM 0 HA LEU A 77 -7.689 4.355 5.128 1.00 0.24 H new ATOM 0 HB2 LEU A 77 -5.267 3.954 3.364 1.00 0.27 H new ATOM 0 HB3 LEU A 77 -6.346 5.328 3.225 1.00 0.27 H new ATOM 0 HG LEU A 77 -4.597 4.641 5.603 1.00 0.33 H new ATOM 0 HD11 LEU A 77 -3.463 6.748 5.006 1.00 0.43 H new ATOM 0 HD12 LEU A 77 -3.396 5.568 3.676 1.00 0.43 H new ATOM 0 HD13 LEU A 77 -4.543 6.927 3.602 1.00 0.43 H new ATOM 0 HD21 LEU A 77 -5.386 6.767 6.559 1.00 0.44 H new ATOM 0 HD22 LEU A 77 -6.525 6.951 5.203 1.00 0.44 H new ATOM 0 HD23 LEU A 77 -6.719 5.605 6.352 1.00 0.44 H new ATOM 1162 N ILE A 78 -7.447 2.387 2.474 1.00 0.23 N ATOM 1163 CA ILE A 78 -8.184 1.873 1.334 1.00 0.25 C ATOM 1164 C ILE A 78 -9.386 1.024 1.787 1.00 0.29 C ATOM 1165 O ILE A 78 -10.416 0.991 1.137 1.00 0.32 O ATOM 1166 CB ILE A 78 -7.258 1.102 0.334 1.00 0.27 C ATOM 1167 CG1 ILE A 78 -6.328 2.089 -0.391 1.00 0.28 C ATOM 1168 CG2 ILE A 78 -8.053 0.278 -0.670 1.00 0.41 C ATOM 1169 CD1 ILE A 78 -5.469 1.461 -1.473 1.00 0.32 C ATOM 0 H ILE A 78 -6.514 1.992 2.588 1.00 0.23 H new ATOM 0 HA ILE A 78 -8.579 2.729 0.787 1.00 0.25 H new ATOM 0 HB ILE A 78 -6.658 0.402 0.915 1.00 0.27 H new ATOM 0 HG12 ILE A 78 -6.933 2.879 -0.837 1.00 0.28 H new ATOM 0 HG13 ILE A 78 -5.677 2.563 0.344 1.00 0.28 H new ATOM 0 HG21 ILE A 78 -7.367 -0.238 -1.342 1.00 0.41 H new ATOM 0 HG22 ILE A 78 -8.661 -0.455 -0.139 1.00 0.41 H new ATOM 0 HG23 ILE A 78 -8.701 0.936 -1.249 1.00 0.41 H new ATOM 0 HD11 ILE A 78 -4.844 2.227 -1.932 1.00 0.32 H new ATOM 0 HD12 ILE A 78 -4.835 0.691 -1.033 1.00 0.32 H new ATOM 0 HD13 ILE A 78 -6.110 1.013 -2.232 1.00 0.32 H new ATOM 1181 N ASN A 79 -9.257 0.387 2.923 1.00 0.33 N ATOM 1182 CA ASN A 79 -10.342 -0.410 3.512 1.00 0.41 C ATOM 1183 C ASN A 79 -11.510 0.455 3.937 1.00 0.41 C ATOM 1184 O ASN A 79 -12.644 0.002 3.960 1.00 0.53 O ATOM 1185 CB ASN A 79 -9.847 -1.283 4.675 1.00 0.53 C ATOM 1186 CG ASN A 79 -9.287 -2.638 4.231 1.00 0.71 C ATOM 1187 OD1 ASN A 79 -9.302 -3.607 4.983 1.00 1.20 O ATOM 1188 ND2 ASN A 79 -8.816 -2.727 3.012 1.00 0.71 N ATOM 0 H ASN A 79 -8.402 0.396 3.479 1.00 0.33 H new ATOM 0 HA ASN A 79 -10.697 -1.080 2.729 1.00 0.41 H new ATOM 0 HB2 ASN A 79 -9.075 -0.742 5.221 1.00 0.53 H new ATOM 0 HB3 ASN A 79 -10.671 -1.450 5.369 1.00 0.53 H new ATOM 0 HD21 ASN A 79 -8.451 -3.616 2.670 1.00 0.71 H new ATOM 0 HD22 ASN A 79 -8.814 -1.907 2.405 1.00 0.71 H new ATOM 1195 N GLY A 80 -11.238 1.691 4.262 1.00 0.39 N ATOM 1196 CA GLY A 80 -12.308 2.604 4.571 1.00 0.45 C ATOM 1197 C GLY A 80 -12.876 3.189 3.301 1.00 0.43 C ATOM 1198 O GLY A 80 -14.094 3.251 3.114 1.00 0.55 O ATOM 0 H GLY A 80 -10.299 2.086 4.320 1.00 0.39 H new ATOM 0 HA2 GLY A 80 -13.091 2.084 5.123 1.00 0.45 H new ATOM 0 HA3 GLY A 80 -11.940 3.403 5.215 1.00 0.45 H new ATOM 1202 N ALA A 81 -11.975 3.515 2.390 1.00 0.34 N ATOM 1203 CA ALA A 81 -12.305 4.165 1.140 1.00 0.36 C ATOM 1204 C ALA A 81 -13.136 3.253 0.247 1.00 0.34 C ATOM 1205 O ALA A 81 -14.167 3.649 -0.267 1.00 0.42 O ATOM 1206 CB ALA A 81 -11.025 4.594 0.440 1.00 0.38 C ATOM 0 H ALA A 81 -10.978 3.331 2.503 1.00 0.34 H new ATOM 0 HA ALA A 81 -12.909 5.048 1.351 1.00 0.36 H new ATOM 0 HB1 ALA A 81 -11.272 5.084 -0.502 1.00 0.38 H new ATOM 0 HB2 ALA A 81 -10.477 5.288 1.077 1.00 0.38 H new ATOM 0 HB3 ALA A 81 -10.407 3.718 0.242 1.00 0.38 H new ATOM 1212 N LEU A 82 -12.699 2.018 0.108 1.00 0.29 N ATOM 1213 CA LEU A 82 -13.391 1.032 -0.707 1.00 0.31 C ATOM 1214 C LEU A 82 -14.713 0.596 -0.093 1.00 0.40 C ATOM 1215 O LEU A 82 -15.634 0.206 -0.815 1.00 0.53 O ATOM 1216 CB LEU A 82 -12.511 -0.192 -0.963 1.00 0.33 C ATOM 1217 CG LEU A 82 -11.466 -0.097 -2.078 1.00 0.36 C ATOM 1218 CD1 LEU A 82 -10.707 -1.413 -2.186 1.00 0.47 C ATOM 1219 CD2 LEU A 82 -12.148 0.225 -3.401 1.00 0.41 C ATOM 0 H LEU A 82 -11.853 1.666 0.556 1.00 0.29 H new ATOM 0 HA LEU A 82 -13.609 1.520 -1.657 1.00 0.31 H new ATOM 0 HB2 LEU A 82 -11.991 -0.431 -0.035 1.00 0.33 H new ATOM 0 HB3 LEU A 82 -13.165 -1.034 -1.188 1.00 0.33 H new ATOM 0 HG LEU A 82 -10.761 0.700 -1.842 1.00 0.36 H new ATOM 0 HD11 LEU A 82 -9.965 -1.341 -2.981 1.00 0.47 H new ATOM 0 HD12 LEU A 82 -10.207 -1.623 -1.240 1.00 0.47 H new ATOM 0 HD13 LEU A 82 -11.405 -2.218 -2.414 1.00 0.47 H new ATOM 0 HD21 LEU A 82 -11.399 0.291 -4.190 1.00 0.41 H new ATOM 0 HD22 LEU A 82 -12.862 -0.562 -3.643 1.00 0.41 H new ATOM 0 HD23 LEU A 82 -12.672 1.177 -3.318 1.00 0.41 H new ATOM 1231 N ALA A 83 -14.804 0.659 1.233 1.00 0.44 N ATOM 1232 CA ALA A 83 -16.019 0.269 1.934 1.00 0.56 C ATOM 1233 C ALA A 83 -17.107 1.294 1.678 1.00 0.67 C ATOM 1234 O ALA A 83 -18.254 0.943 1.388 1.00 0.80 O ATOM 1235 CB ALA A 83 -15.766 0.134 3.424 1.00 0.67 C ATOM 0 H ALA A 83 -14.050 0.977 1.841 1.00 0.44 H new ATOM 0 HA ALA A 83 -16.341 -0.702 1.557 1.00 0.56 H new ATOM 0 HB1 ALA A 83 -16.689 -0.158 3.925 1.00 0.67 H new ATOM 0 HB2 ALA A 83 -15.004 -0.626 3.596 1.00 0.67 H new ATOM 0 HB3 ALA A 83 -15.423 1.089 3.823 1.00 0.67 H new ATOM 1241 N GLU A 84 -16.733 2.560 1.791 1.00 0.78 N ATOM 1242 CA GLU A 84 -17.628 3.661 1.505 1.00 1.04 C ATOM 1243 C GLU A 84 -17.884 3.746 0.011 1.00 1.08 C ATOM 1244 O GLU A 84 -19.007 4.042 -0.422 1.00 1.41 O ATOM 1245 CB GLU A 84 -17.030 4.966 2.015 1.00 1.29 C ATOM 1246 CG GLU A 84 -16.964 5.055 3.525 1.00 1.69 C ATOM 1247 CD GLU A 84 -18.336 5.107 4.147 1.00 2.22 C ATOM 1248 OE1 GLU A 84 -18.914 6.212 4.230 1.00 3.00 O ATOM 1249 OE2 GLU A 84 -18.872 4.065 4.558 1.00 2.44 O ATOM 0 H GLU A 84 -15.799 2.848 2.084 1.00 0.78 H new ATOM 0 HA GLU A 84 -18.577 3.490 2.014 1.00 1.04 H new ATOM 0 HB2 GLU A 84 -16.025 5.078 1.609 1.00 1.29 H new ATOM 0 HB3 GLU A 84 -17.622 5.799 1.636 1.00 1.29 H new ATOM 0 HG2 GLU A 84 -16.421 4.194 3.916 1.00 1.69 H new ATOM 0 HG3 GLU A 84 -16.402 5.944 3.812 1.00 1.69 H new ATOM 1256 N ALA A 85 -16.824 3.488 -0.760 1.00 1.08 N ATOM 1257 CA ALA A 85 -16.834 3.464 -2.224 1.00 1.26 C ATOM 1258 C ALA A 85 -17.123 4.839 -2.798 1.00 1.86 C ATOM 1259 O ALA A 85 -17.673 4.973 -3.900 1.00 2.41 O ATOM 1260 CB ALA A 85 -17.817 2.422 -2.747 1.00 1.50 C ATOM 0 H ALA A 85 -15.905 3.283 -0.368 1.00 1.08 H new ATOM 0 HA ALA A 85 -15.838 3.176 -2.559 1.00 1.26 H new ATOM 0 HB1 ALA A 85 -17.805 2.425 -3.837 1.00 1.50 H new ATOM 0 HB2 ALA A 85 -17.529 1.436 -2.384 1.00 1.50 H new ATOM 0 HB3 ALA A 85 -18.821 2.660 -2.395 1.00 1.50 H new ATOM 1266 N ALA A 86 -16.710 5.856 -2.083 1.00 2.51 N ATOM 1267 CA ALA A 86 -16.914 7.210 -2.510 1.00 3.40 C ATOM 1268 C ALA A 86 -15.618 7.737 -3.091 1.00 3.97 C ATOM 1269 O ALA A 86 -15.334 7.472 -4.278 1.00 4.31 O ATOM 1270 CB ALA A 86 -17.381 8.069 -1.340 1.00 4.16 C ATOM 1271 OXT ALA A 86 -14.837 8.361 -2.359 1.00 4.46 O ATOM 0 H ALA A 86 -16.224 5.765 -1.191 1.00 2.51 H new ATOM 0 HA ALA A 86 -17.690 7.247 -3.275 1.00 3.40 H new ATOM 0 HB1 ALA A 86 -17.532 9.094 -1.679 1.00 4.16 H new ATOM 0 HB2 ALA A 86 -18.319 7.674 -0.950 1.00 4.16 H new ATOM 0 HB3 ALA A 86 -16.626 8.054 -0.554 1.00 4.16 H new TER 1277 ALA A 86 HETATM 1278 P24 SXM A 87 9.003 10.446 -1.486 1.00 1.21 P HETATM 1279 O26 SXM A 87 8.646 9.980 -2.852 1.00 1.74 O HETATM 1280 O23 SXM A 87 10.241 11.259 -1.308 1.00 1.80 O HETATM 1281 O27 SXM A 87 7.798 11.209 -0.891 1.00 1.38 O HETATM 1282 C28 SXM A 87 7.273 12.390 -1.569 1.00 1.45 C HETATM 1283 C29 SXM A 87 6.031 12.887 -0.832 1.00 1.80 C HETATM 1284 C30 SXM A 87 5.041 11.719 -0.807 1.00 2.11 C HETATM 1285 C31 SXM A 87 6.416 13.298 0.601 1.00 2.36 C HETATM 1286 C32 SXM A 87 5.408 14.124 -1.604 1.00 2.39 C HETATM 1287 O33 SXM A 87 6.395 15.128 -1.904 1.00 2.90 O HETATM 1288 C34 SXM A 87 4.239 14.779 -0.845 1.00 3.07 C HETATM 1289 O35 SXM A 87 3.474 14.154 -0.112 1.00 3.59 O HETATM 1290 N36 SXM A 87 4.124 16.057 -1.030 1.00 3.60 N HETATM 1291 C37 SXM A 87 3.095 16.883 -0.407 1.00 4.62 C HETATM 1292 C38 SXM A 87 2.445 17.811 -1.407 1.00 5.30 C HETATM 1293 C39 SXM A 87 1.301 18.626 -0.830 1.00 5.85 C HETATM 1294 O40 SXM A 87 1.012 18.611 0.383 1.00 6.03 O HETATM 1295 N41 SXM A 87 0.658 19.348 -1.708 1.00 6.44 N HETATM 1296 C42 SXM A 87 -0.458 20.203 -1.386 1.00 7.23 C HETATM 1297 C43 SXM A 87 -0.983 20.925 -2.595 1.00 7.98 C HETATM 1298 S1 SXM A 87 -2.262 21.964 -2.110 1.00 8.65 S HETATM 1299 C1 SXM A 87 -2.551 22.725 -3.635 1.00 9.38 C HETATM 1300 O1 SXM A 87 -2.048 22.350 -4.724 1.00 9.42 O HETATM 1301 C2 SXM A 87 -3.447 23.942 -3.559 1.00 10.27 C HETATM 1302 C3 SXM A 87 -2.741 25.296 -3.635 1.00 10.74 C HETATM 1303 O3A SXM A 87 -1.495 25.367 -3.505 1.00 10.77 O HETATM 1304 O3B SXM A 87 -3.435 26.329 -3.855 1.00 11.31 O HETATM 0 HO3B SXM A 87 -2.902 27.128 -3.661 1.00 11.31 H new HETATM 0 HO33 SXM A 87 6.163 15.573 -2.746 1.00 2.90 H new HETATM 0 HN41 SXM A 87 0.964 19.305 -2.680 1.00 6.44 H new HETATM 0 HN36 SXM A 87 4.794 16.513 -1.649 1.00 3.60 H new HETATM 0 H43A SXM A 87 -0.186 21.502 -3.065 1.00 7.98 H new HETATM 0 H42A SXM A 87 -1.256 19.606 -0.945 1.00 7.23 H new HETATM 0 H38A SXM A 87 3.200 18.490 -1.803 1.00 5.30 H new HETATM 0 H37A SXM A 87 2.336 16.242 0.042 1.00 4.62 H new HETATM 0 H31B SXM A 87 6.831 12.438 1.127 1.00 2.36 H new HETATM 0 H31A SXM A 87 7.159 14.094 0.564 1.00 2.36 H new HETATM 0 H30B SXM A 87 4.796 11.428 -1.828 1.00 2.11 H new HETATM 0 H30A SXM A 87 5.489 10.873 -0.286 1.00 2.11 H new HETATM 0 H28A SXM A 87 8.030 13.173 -1.598 1.00 1.45 H new HETATM 0 H43 SXM A 87 -1.339 20.210 -3.336 1.00 7.98 H new HETATM 0 H42 SXM A 87 -0.152 20.930 -0.634 1.00 7.23 H new HETATM 0 H38 SXM A 87 2.073 17.223 -2.246 1.00 5.30 H new HETATM 0 H37 SXM A 87 3.536 17.468 0.400 1.00 4.62 H new HETATM 0 H32 SXM A 87 5.022 13.710 -2.536 1.00 2.39 H new HETATM 0 H31 SXM A 87 5.530 13.653 1.128 1.00 2.36 H new HETATM 0 H30 SXM A 87 4.132 12.024 -0.289 1.00 2.11 H new HETATM 0 H2A SXM A 87 -4.173 23.886 -4.370 1.00 10.27 H new HETATM 0 H28 SXM A 87 7.024 12.149 -2.603 1.00 1.45 H new HETATM 0 H2 SXM A 87 -4.008 23.898 -2.626 1.00 10.27 H new