USER MOD reduce.3.24.130724 H: found=0, std=0, add=629, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 662 hydrogens (33 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 SER OG : rot -170:sc= -0.471 USER MOD Set 1.2: A 48 THR OG1 : rot 72:sc= 1.22 USER MOD Single : A 1 MET CE :methyl 156:sc= -0.327 (180deg=-1.06) USER MOD Single : A 1 MET N :NH3+ 168:sc= -0.061 (180deg=-0.214) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0352 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -129:sc= 0.0153 USER MOD Single : A 27 SER OG : rot 108:sc= 1.26 USER MOD Single : A 40 TYR OH : rot 180:sc= -0.198 USER MOD Single : A 46 MET CE :methyl 170:sc= 0 (180deg=-0.0668) USER MOD Single : A 54 SER OG : rot 97:sc= 0.477 USER MOD Single : A 56 TYR OH : rot 169:sc= -0.585 USER MOD Single : A 59 SER OG : rot 180:sc= -0.0219 USER MOD Single : A 70 THR OG1 : rot -90:sc= -0.021 USER MOD Single : A 79 ASN : amide:sc= -2.01 K(o=-2,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -18.521 -11.737 -4.008 1.00 3.07 N ATOM 2 CA MET A 1 -17.569 -10.836 -4.658 1.00 2.76 C ATOM 3 C MET A 1 -16.665 -10.150 -3.624 1.00 2.34 C ATOM 4 O MET A 1 -16.083 -9.102 -3.889 1.00 2.38 O ATOM 5 CB MET A 1 -18.286 -9.813 -5.574 1.00 2.93 C ATOM 6 CG MET A 1 -19.325 -8.926 -4.894 1.00 3.33 C ATOM 7 SD MET A 1 -20.176 -7.841 -6.069 1.00 4.18 S ATOM 8 CE MET A 1 -20.899 -9.035 -7.203 1.00 4.50 C ATOM 0 H1 MET A 1 -19.246 -12.030 -4.694 1.00 3.07 H new ATOM 0 H2 MET A 1 -18.019 -12.577 -3.655 1.00 3.07 H new ATOM 0 H3 MET A 1 -18.976 -11.246 -3.212 1.00 3.07 H new ATOM 0 HA MET A 1 -16.927 -11.437 -5.302 1.00 2.76 H new ATOM 0 HB2 MET A 1 -17.532 -9.172 -6.031 1.00 2.93 H new ATOM 0 HB3 MET A 1 -18.774 -10.357 -6.383 1.00 2.93 H new ATOM 0 HG2 MET A 1 -20.057 -9.553 -4.385 1.00 3.33 H new ATOM 0 HG3 MET A 1 -18.838 -8.320 -4.130 1.00 3.33 H new ATOM 0 HE1 MET A 1 -21.763 -8.591 -7.697 1.00 4.50 H new ATOM 0 HE2 MET A 1 -20.160 -9.320 -7.951 1.00 4.50 H new ATOM 0 HE3 MET A 1 -21.213 -9.919 -6.649 1.00 4.50 H new ATOM 20 N ALA A 2 -16.504 -10.779 -2.468 1.00 2.23 N ATOM 21 CA ALA A 2 -15.676 -10.252 -1.420 1.00 1.97 C ATOM 22 C ALA A 2 -14.264 -10.786 -1.599 1.00 1.62 C ATOM 23 O ALA A 2 -14.037 -11.994 -1.561 1.00 1.83 O ATOM 24 CB ALA A 2 -16.233 -10.648 -0.055 1.00 2.32 C ATOM 0 H ALA A 2 -16.949 -11.669 -2.241 1.00 2.23 H new ATOM 0 HA ALA A 2 -15.662 -9.163 -1.472 1.00 1.97 H new ATOM 0 HB1 ALA A 2 -15.595 -10.242 0.730 1.00 2.32 H new ATOM 0 HB2 ALA A 2 -17.242 -10.251 0.055 1.00 2.32 H new ATOM 0 HB3 ALA A 2 -16.260 -11.735 0.026 1.00 2.32 H new ATOM 30 N THR A 3 -13.344 -9.909 -1.862 1.00 1.33 N ATOM 31 CA THR A 3 -11.954 -10.275 -2.043 1.00 1.10 C ATOM 32 C THR A 3 -11.070 -9.283 -1.289 1.00 0.90 C ATOM 33 O THR A 3 -10.794 -8.185 -1.764 1.00 0.87 O ATOM 34 CB THR A 3 -11.595 -10.273 -3.552 1.00 1.27 C ATOM 35 OG1 THR A 3 -12.517 -11.128 -4.261 1.00 1.70 O ATOM 36 CG2 THR A 3 -10.173 -10.788 -3.782 1.00 1.78 C ATOM 0 H THR A 3 -13.528 -8.910 -1.960 1.00 1.33 H new ATOM 0 HA THR A 3 -11.788 -11.278 -1.650 1.00 1.10 H new ATOM 0 HB THR A 3 -11.660 -9.248 -3.917 1.00 1.27 H new ATOM 0 HG1 THR A 3 -12.295 -11.129 -5.215 1.00 1.70 H new ATOM 0 HG21 THR A 3 -9.949 -10.775 -4.849 1.00 1.78 H new ATOM 0 HG22 THR A 3 -9.465 -10.149 -3.255 1.00 1.78 H new ATOM 0 HG23 THR A 3 -10.090 -11.808 -3.406 1.00 1.78 H new ATOM 44 N LEU A 4 -10.727 -9.630 -0.066 1.00 0.86 N ATOM 45 CA LEU A 4 -9.895 -8.771 0.751 1.00 0.72 C ATOM 46 C LEU A 4 -8.442 -9.045 0.459 1.00 0.67 C ATOM 47 O LEU A 4 -8.049 -10.192 0.260 1.00 0.83 O ATOM 48 CB LEU A 4 -10.133 -8.954 2.284 1.00 0.71 C ATOM 49 CG LEU A 4 -11.522 -8.625 2.866 1.00 0.87 C ATOM 50 CD1 LEU A 4 -11.991 -7.230 2.466 1.00 0.80 C ATOM 51 CD2 LEU A 4 -12.551 -9.692 2.526 1.00 1.75 C ATOM 0 H LEU A 4 -11.011 -10.500 0.384 1.00 0.86 H new ATOM 0 HA LEU A 4 -10.167 -7.747 0.494 1.00 0.72 H new ATOM 0 HB2 LEU A 4 -9.910 -9.992 2.531 1.00 0.71 H new ATOM 0 HB3 LEU A 4 -9.402 -8.338 2.807 1.00 0.71 H new ATOM 0 HG LEU A 4 -11.418 -8.625 3.951 1.00 0.87 H new ATOM 0 HD11 LEU A 4 -12.974 -7.039 2.897 1.00 0.80 H new ATOM 0 HD12 LEU A 4 -11.283 -6.488 2.835 1.00 0.80 H new ATOM 0 HD13 LEU A 4 -12.052 -7.164 1.380 1.00 0.80 H new ATOM 0 HD21 LEU A 4 -13.514 -9.419 2.956 1.00 1.75 H new ATOM 0 HD22 LEU A 4 -12.647 -9.773 1.443 1.00 1.75 H new ATOM 0 HD23 LEU A 4 -12.230 -10.650 2.934 1.00 1.75 H new ATOM 63 N LEU A 5 -7.652 -8.010 0.429 1.00 0.55 N ATOM 64 CA LEU A 5 -6.240 -8.169 0.268 1.00 0.51 C ATOM 65 C LEU A 5 -5.639 -8.179 1.645 1.00 0.46 C ATOM 66 O LEU A 5 -5.940 -7.297 2.457 1.00 0.50 O ATOM 67 CB LEU A 5 -5.586 -7.073 -0.597 1.00 0.53 C ATOM 68 CG LEU A 5 -5.711 -5.620 -0.118 1.00 0.62 C ATOM 69 CD1 LEU A 5 -4.456 -4.862 -0.496 1.00 0.66 C ATOM 70 CD2 LEU A 5 -6.910 -4.941 -0.767 1.00 0.95 C ATOM 0 H LEU A 5 -7.966 -7.043 0.515 1.00 0.55 H new ATOM 0 HA LEU A 5 -6.054 -9.100 -0.267 1.00 0.51 H new ATOM 0 HB2 LEU A 5 -4.525 -7.306 -0.689 1.00 0.53 H new ATOM 0 HB3 LEU A 5 -6.014 -7.135 -1.598 1.00 0.53 H new ATOM 0 HG LEU A 5 -5.846 -5.620 0.964 1.00 0.62 H new ATOM 0 HD11 LEU A 5 -4.539 -3.829 -0.158 1.00 0.66 H new ATOM 0 HD12 LEU A 5 -3.592 -5.330 -0.024 1.00 0.66 H new ATOM 0 HD13 LEU A 5 -4.332 -4.881 -1.579 1.00 0.66 H new ATOM 0 HD21 LEU A 5 -6.981 -3.912 -0.414 1.00 0.95 H new ATOM 0 HD22 LEU A 5 -6.788 -4.946 -1.850 1.00 0.95 H new ATOM 0 HD23 LEU A 5 -7.820 -5.479 -0.502 1.00 0.95 H new ATOM 82 N THR A 6 -4.872 -9.179 1.937 1.00 0.47 N ATOM 83 CA THR A 6 -4.266 -9.280 3.233 1.00 0.49 C ATOM 84 C THR A 6 -2.830 -8.746 3.231 1.00 0.40 C ATOM 85 O THR A 6 -2.365 -8.211 2.216 1.00 0.38 O ATOM 86 CB THR A 6 -4.357 -10.719 3.802 1.00 0.70 C ATOM 87 OG1 THR A 6 -3.974 -11.670 2.785 1.00 0.82 O ATOM 88 CG2 THR A 6 -5.777 -11.023 4.276 1.00 0.93 C ATOM 0 H THR A 6 -4.647 -9.941 1.297 1.00 0.47 H new ATOM 0 HA THR A 6 -4.837 -8.642 3.907 1.00 0.49 H new ATOM 0 HB THR A 6 -3.680 -10.798 4.653 1.00 0.70 H new ATOM 0 HG1 THR A 6 -4.031 -12.578 3.148 1.00 0.82 H new ATOM 0 HG21 THR A 6 -5.819 -12.038 4.672 1.00 0.93 H new ATOM 0 HG22 THR A 6 -6.059 -10.317 5.057 1.00 0.93 H new ATOM 0 HG23 THR A 6 -6.468 -10.931 3.438 1.00 0.93 H new ATOM 96 N THR A 7 -2.123 -8.924 4.338 1.00 0.44 N ATOM 97 CA THR A 7 -0.781 -8.413 4.500 1.00 0.42 C ATOM 98 C THR A 7 0.193 -9.016 3.462 1.00 0.37 C ATOM 99 O THR A 7 1.095 -8.327 2.982 1.00 0.39 O ATOM 100 CB THR A 7 -0.309 -8.702 5.939 1.00 0.50 C ATOM 101 OG1 THR A 7 -1.418 -8.444 6.825 1.00 0.58 O ATOM 102 CG2 THR A 7 0.843 -7.774 6.306 1.00 0.54 C ATOM 0 H THR A 7 -2.472 -9.431 5.151 1.00 0.44 H new ATOM 0 HA THR A 7 -0.790 -7.337 4.327 1.00 0.42 H new ATOM 0 HB THR A 7 0.029 -9.735 6.022 1.00 0.50 H new ATOM 0 HG1 THR A 7 -1.146 -8.622 7.750 1.00 0.58 H new ATOM 0 HG21 THR A 7 1.170 -7.985 7.324 1.00 0.54 H new ATOM 0 HG22 THR A 7 1.673 -7.934 5.618 1.00 0.54 H new ATOM 0 HG23 THR A 7 0.511 -6.738 6.239 1.00 0.54 H new ATOM 110 N ASP A 8 -0.040 -10.280 3.083 1.00 0.41 N ATOM 111 CA ASP A 8 0.786 -10.956 2.064 1.00 0.46 C ATOM 112 C ASP A 8 0.667 -10.269 0.723 1.00 0.42 C ATOM 113 O ASP A 8 1.670 -10.069 0.027 1.00 0.47 O ATOM 114 CB ASP A 8 0.412 -12.431 1.910 1.00 0.62 C ATOM 115 CG ASP A 8 0.826 -13.294 3.083 1.00 1.41 C ATOM 116 OD1 ASP A 8 0.125 -13.280 4.137 1.00 2.01 O ATOM 117 OD2 ASP A 8 1.856 -13.981 2.979 1.00 1.98 O ATOM 0 H ASP A 8 -0.791 -10.857 3.463 1.00 0.41 H new ATOM 0 HA ASP A 8 1.817 -10.896 2.411 1.00 0.46 H new ATOM 0 HB2 ASP A 8 -0.667 -12.510 1.776 1.00 0.62 H new ATOM 0 HB3 ASP A 8 0.875 -12.821 1.003 1.00 0.62 H new ATOM 122 N ASP A 9 -0.551 -9.860 0.385 1.00 0.41 N ATOM 123 CA ASP A 9 -0.799 -9.201 -0.896 1.00 0.46 C ATOM 124 C ASP A 9 -0.143 -7.857 -0.873 1.00 0.40 C ATOM 125 O ASP A 9 0.574 -7.505 -1.785 1.00 0.46 O ATOM 126 CB ASP A 9 -2.296 -9.017 -1.192 1.00 0.54 C ATOM 127 CG ASP A 9 -2.549 -8.543 -2.625 1.00 0.98 C ATOM 128 OD1 ASP A 9 -2.450 -7.351 -2.906 1.00 1.83 O ATOM 129 OD2 ASP A 9 -2.836 -9.397 -3.502 1.00 1.21 O ATOM 0 H ASP A 9 -1.377 -9.971 0.973 1.00 0.41 H new ATOM 0 HA ASP A 9 -0.389 -9.837 -1.680 1.00 0.46 H new ATOM 0 HB2 ASP A 9 -2.816 -9.961 -1.026 1.00 0.54 H new ATOM 0 HB3 ASP A 9 -2.717 -8.294 -0.493 1.00 0.54 H new ATOM 134 N LEU A 10 -0.344 -7.143 0.233 1.00 0.36 N ATOM 135 CA LEU A 10 0.216 -5.801 0.441 1.00 0.35 C ATOM 136 C LEU A 10 1.750 -5.804 0.282 1.00 0.33 C ATOM 137 O LEU A 10 2.319 -4.930 -0.378 1.00 0.36 O ATOM 138 CB LEU A 10 -0.182 -5.287 1.834 1.00 0.37 C ATOM 139 CG LEU A 10 0.221 -3.855 2.182 1.00 0.41 C ATOM 140 CD1 LEU A 10 -0.472 -2.866 1.267 1.00 0.51 C ATOM 141 CD2 LEU A 10 -0.102 -3.552 3.636 1.00 0.48 C ATOM 0 H LEU A 10 -0.903 -7.478 1.018 1.00 0.36 H new ATOM 0 HA LEU A 10 -0.191 -5.134 -0.319 1.00 0.35 H new ATOM 0 HB2 LEU A 10 -1.265 -5.368 1.929 1.00 0.37 H new ATOM 0 HB3 LEU A 10 0.254 -5.953 2.579 1.00 0.37 H new ATOM 0 HG LEU A 10 1.297 -3.757 2.038 1.00 0.41 H new ATOM 0 HD11 LEU A 10 -0.171 -1.852 1.532 1.00 0.51 H new ATOM 0 HD12 LEU A 10 -0.192 -3.069 0.233 1.00 0.51 H new ATOM 0 HD13 LEU A 10 -1.552 -2.964 1.377 1.00 0.51 H new ATOM 0 HD21 LEU A 10 0.191 -2.528 3.868 1.00 0.48 H new ATOM 0 HD22 LEU A 10 -1.173 -3.670 3.803 1.00 0.48 H new ATOM 0 HD23 LEU A 10 0.444 -4.241 4.281 1.00 0.48 H new ATOM 153 N ARG A 11 2.392 -6.808 0.856 1.00 0.33 N ATOM 154 CA ARG A 11 3.833 -6.971 0.758 1.00 0.37 C ATOM 155 C ARG A 11 4.259 -7.191 -0.695 1.00 0.39 C ATOM 156 O ARG A 11 5.261 -6.637 -1.151 1.00 0.45 O ATOM 157 CB ARG A 11 4.287 -8.160 1.619 1.00 0.45 C ATOM 158 CG ARG A 11 5.783 -8.453 1.570 1.00 0.72 C ATOM 159 CD ARG A 11 6.142 -9.660 2.426 1.00 0.63 C ATOM 160 NE ARG A 11 5.421 -10.869 1.997 1.00 1.12 N ATOM 161 CZ ARG A 11 5.038 -11.871 2.807 1.00 1.36 C ATOM 162 NH1 ARG A 11 5.482 -11.939 4.070 1.00 1.47 N ATOM 163 NH2 ARG A 11 4.278 -12.832 2.326 1.00 2.27 N ATOM 0 H ARG A 11 1.929 -7.533 1.403 1.00 0.33 H new ATOM 0 HA ARG A 11 4.306 -6.059 1.122 1.00 0.37 H new ATOM 0 HB2 ARG A 11 4.002 -7.970 2.654 1.00 0.45 H new ATOM 0 HB3 ARG A 11 3.746 -9.050 1.298 1.00 0.45 H new ATOM 0 HG2 ARG A 11 6.086 -8.634 0.539 1.00 0.72 H new ATOM 0 HG3 ARG A 11 6.337 -7.581 1.917 1.00 0.72 H new ATOM 0 HD2 ARG A 11 7.216 -9.838 2.370 1.00 0.63 H new ATOM 0 HD3 ARG A 11 5.908 -9.448 3.469 1.00 0.63 H new ATOM 0 HE ARG A 11 5.194 -10.953 1.006 1.00 1.12 H new ATOM 0 HH11 ARG A 11 6.118 -11.225 4.426 1.00 1.47 H new ATOM 0 HH12 ARG A 11 5.184 -12.704 4.675 1.00 1.47 H new ATOM 0 HH21 ARG A 11 3.986 -12.811 1.349 1.00 2.27 H new ATOM 0 HH22 ARG A 11 3.981 -13.598 2.930 1.00 2.27 H new ATOM 177 N ARG A 12 3.486 -7.982 -1.422 1.00 0.40 N ATOM 178 CA ARG A 12 3.821 -8.311 -2.795 1.00 0.48 C ATOM 179 C ARG A 12 3.573 -7.120 -3.680 1.00 0.47 C ATOM 180 O ARG A 12 4.382 -6.798 -4.517 1.00 0.50 O ATOM 181 CB ARG A 12 2.980 -9.452 -3.299 1.00 0.56 C ATOM 182 CG ARG A 12 3.471 -10.062 -4.626 1.00 0.94 C ATOM 183 CD ARG A 12 2.385 -10.881 -5.277 1.00 1.18 C ATOM 184 NE ARG A 12 1.242 -10.024 -5.580 1.00 1.76 N ATOM 185 CZ ARG A 12 -0.014 -10.256 -5.220 1.00 2.29 C ATOM 186 NH1 ARG A 12 -0.404 -11.467 -4.800 1.00 2.31 N ATOM 187 NH2 ARG A 12 -0.885 -9.293 -5.360 1.00 3.30 N ATOM 0 H ARG A 12 2.623 -8.407 -1.083 1.00 0.40 H new ATOM 0 HA ARG A 12 4.872 -8.597 -2.820 1.00 0.48 H new ATOM 0 HB2 ARG A 12 2.956 -10.234 -2.540 1.00 0.56 H new ATOM 0 HB3 ARG A 12 1.956 -9.103 -3.430 1.00 0.56 H new ATOM 0 HG2 ARG A 12 3.787 -9.267 -5.301 1.00 0.94 H new ATOM 0 HG3 ARG A 12 4.344 -10.689 -4.442 1.00 0.94 H new ATOM 0 HD2 ARG A 12 2.760 -11.341 -6.191 1.00 1.18 H new ATOM 0 HD3 ARG A 12 2.080 -11.691 -4.615 1.00 1.18 H new ATOM 0 HE ARG A 12 1.425 -9.174 -6.114 1.00 1.76 H new ATOM 0 HH11 ARG A 12 0.269 -12.232 -4.752 1.00 2.31 H new ATOM 0 HH12 ARG A 12 -1.374 -11.624 -4.528 1.00 2.31 H new ATOM 0 HH21 ARG A 12 -0.593 -8.392 -5.738 1.00 3.30 H new ATOM 0 HH22 ARG A 12 -1.858 -9.442 -5.092 1.00 3.30 H new ATOM 201 N ALA A 13 2.441 -6.497 -3.468 1.00 0.47 N ATOM 202 CA ALA A 13 1.994 -5.332 -4.227 1.00 0.53 C ATOM 203 C ALA A 13 3.031 -4.223 -4.235 1.00 0.46 C ATOM 204 O ALA A 13 3.238 -3.555 -5.252 1.00 0.48 O ATOM 205 CB ALA A 13 0.684 -4.809 -3.675 1.00 0.63 C ATOM 0 H ALA A 13 1.780 -6.785 -2.746 1.00 0.47 H new ATOM 0 HA ALA A 13 1.848 -5.658 -5.257 1.00 0.53 H new ATOM 0 HB1 ALA A 13 0.366 -3.941 -4.253 1.00 0.63 H new ATOM 0 HB2 ALA A 13 -0.076 -5.588 -3.742 1.00 0.63 H new ATOM 0 HB3 ALA A 13 0.818 -4.521 -2.632 1.00 0.63 H new ATOM 211 N LEU A 14 3.682 -4.037 -3.106 1.00 0.42 N ATOM 212 CA LEU A 14 4.728 -3.036 -2.962 1.00 0.39 C ATOM 213 C LEU A 14 5.894 -3.387 -3.900 1.00 0.40 C ATOM 214 O LEU A 14 6.455 -2.527 -4.592 1.00 0.46 O ATOM 215 CB LEU A 14 5.197 -3.024 -1.497 1.00 0.45 C ATOM 216 CG LEU A 14 6.083 -1.860 -1.046 1.00 0.54 C ATOM 217 CD1 LEU A 14 5.330 -0.542 -1.114 1.00 0.44 C ATOM 218 CD2 LEU A 14 6.591 -2.110 0.366 1.00 1.00 C ATOM 0 H LEU A 14 3.503 -4.575 -2.258 1.00 0.42 H new ATOM 0 HA LEU A 14 4.353 -2.047 -3.227 1.00 0.39 H new ATOM 0 HB2 LEU A 14 4.312 -3.039 -0.861 1.00 0.45 H new ATOM 0 HB3 LEU A 14 5.739 -3.951 -1.310 1.00 0.45 H new ATOM 0 HG LEU A 14 6.935 -1.794 -1.723 1.00 0.54 H new ATOM 0 HD11 LEU A 14 5.983 0.267 -0.788 1.00 0.44 H new ATOM 0 HD12 LEU A 14 5.009 -0.359 -2.139 1.00 0.44 H new ATOM 0 HD13 LEU A 14 4.457 -0.588 -0.463 1.00 0.44 H new ATOM 0 HD21 LEU A 14 7.221 -1.277 0.679 1.00 1.00 H new ATOM 0 HD22 LEU A 14 5.744 -2.201 1.047 1.00 1.00 H new ATOM 0 HD23 LEU A 14 7.173 -3.032 0.386 1.00 1.00 H new ATOM 230 N VAL A 15 6.199 -4.679 -3.959 1.00 0.44 N ATOM 231 CA VAL A 15 7.252 -5.204 -4.797 1.00 0.53 C ATOM 232 C VAL A 15 6.822 -5.205 -6.275 1.00 0.55 C ATOM 233 O VAL A 15 7.646 -5.025 -7.152 1.00 0.64 O ATOM 234 CB VAL A 15 7.670 -6.641 -4.345 1.00 0.61 C ATOM 235 CG1 VAL A 15 8.760 -7.224 -5.241 1.00 0.74 C ATOM 236 CG2 VAL A 15 8.131 -6.624 -2.889 1.00 0.64 C ATOM 0 H VAL A 15 5.712 -5.393 -3.417 1.00 0.44 H new ATOM 0 HA VAL A 15 8.119 -4.553 -4.691 1.00 0.53 H new ATOM 0 HB VAL A 15 6.794 -7.283 -4.435 1.00 0.61 H new ATOM 0 HG11 VAL A 15 9.022 -8.223 -4.893 1.00 0.74 H new ATOM 0 HG12 VAL A 15 8.396 -7.281 -6.267 1.00 0.74 H new ATOM 0 HG13 VAL A 15 9.642 -6.584 -5.204 1.00 0.74 H new ATOM 0 HG21 VAL A 15 8.419 -7.631 -2.587 1.00 0.64 H new ATOM 0 HG22 VAL A 15 8.986 -5.955 -2.786 1.00 0.64 H new ATOM 0 HG23 VAL A 15 7.317 -6.273 -2.254 1.00 0.64 H new ATOM 246 N GLU A 16 5.522 -5.347 -6.527 1.00 0.59 N ATOM 247 CA GLU A 16 4.965 -5.334 -7.893 1.00 0.69 C ATOM 248 C GLU A 16 5.217 -3.998 -8.575 1.00 0.65 C ATOM 249 O GLU A 16 5.275 -3.912 -9.805 1.00 0.77 O ATOM 250 CB GLU A 16 3.450 -5.645 -7.897 1.00 0.89 C ATOM 251 CG GLU A 16 3.090 -7.053 -7.438 1.00 1.11 C ATOM 252 CD GLU A 16 1.604 -7.341 -7.512 1.00 1.54 C ATOM 253 OE1 GLU A 16 1.104 -7.622 -8.614 1.00 1.95 O ATOM 254 OE2 GLU A 16 0.927 -7.352 -6.467 1.00 2.18 O ATOM 0 H GLU A 16 4.821 -5.474 -5.797 1.00 0.59 H new ATOM 0 HA GLU A 16 5.477 -6.118 -8.450 1.00 0.69 H new ATOM 0 HB2 GLU A 16 2.943 -4.926 -7.253 1.00 0.89 H new ATOM 0 HB3 GLU A 16 3.065 -5.496 -8.906 1.00 0.89 H new ATOM 0 HG2 GLU A 16 3.625 -7.777 -8.052 1.00 1.11 H new ATOM 0 HG3 GLU A 16 3.430 -7.192 -6.412 1.00 1.11 H new ATOM 261 N SER A 17 5.376 -2.970 -7.775 1.00 0.59 N ATOM 262 CA SER A 17 5.631 -1.659 -8.282 1.00 0.64 C ATOM 263 C SER A 17 7.107 -1.544 -8.726 1.00 0.74 C ATOM 264 O SER A 17 7.403 -1.284 -9.904 1.00 1.04 O ATOM 265 CB SER A 17 5.285 -0.623 -7.207 1.00 0.68 C ATOM 266 OG SER A 17 5.419 0.688 -7.689 1.00 1.27 O ATOM 0 H SER A 17 5.331 -3.027 -6.758 1.00 0.59 H new ATOM 0 HA SER A 17 5.006 -1.469 -9.155 1.00 0.64 H new ATOM 0 HB2 SER A 17 4.263 -0.782 -6.864 1.00 0.68 H new ATOM 0 HB3 SER A 17 5.936 -0.762 -6.344 1.00 0.68 H new ATOM 0 HG SER A 17 5.345 1.320 -6.943 1.00 1.27 H new ATOM 272 N ALA A 18 8.018 -1.806 -7.802 1.00 0.70 N ATOM 273 CA ALA A 18 9.443 -1.664 -8.064 1.00 0.87 C ATOM 274 C ALA A 18 9.976 -2.761 -8.994 1.00 1.05 C ATOM 275 O ALA A 18 10.773 -2.487 -9.902 1.00 1.57 O ATOM 276 CB ALA A 18 10.217 -1.643 -6.756 1.00 0.95 C ATOM 0 H ALA A 18 7.794 -2.120 -6.858 1.00 0.70 H new ATOM 0 HA ALA A 18 9.588 -0.715 -8.580 1.00 0.87 H new ATOM 0 HB1 ALA A 18 11.281 -1.536 -6.965 1.00 0.95 H new ATOM 0 HB2 ALA A 18 9.881 -0.803 -6.148 1.00 0.95 H new ATOM 0 HB3 ALA A 18 10.045 -2.574 -6.216 1.00 0.95 H new ATOM 282 N GLY A 19 9.538 -3.976 -8.765 1.00 0.98 N ATOM 283 CA GLY A 19 9.943 -5.113 -9.558 1.00 1.32 C ATOM 284 C GLY A 19 11.396 -5.508 -9.370 1.00 1.47 C ATOM 285 O GLY A 19 11.718 -6.322 -8.514 1.00 1.85 O ATOM 0 H GLY A 19 8.885 -4.206 -8.016 1.00 0.98 H new ATOM 0 HA2 GLY A 19 9.310 -5.964 -9.305 1.00 1.32 H new ATOM 0 HA3 GLY A 19 9.771 -4.889 -10.611 1.00 1.32 H new ATOM 289 N GLU A 20 12.261 -4.895 -10.153 1.00 1.96 N ATOM 290 CA GLU A 20 13.693 -5.183 -10.161 1.00 2.68 C ATOM 291 C GLU A 20 14.396 -4.547 -8.981 1.00 2.91 C ATOM 292 O GLU A 20 15.521 -4.899 -8.643 1.00 3.66 O ATOM 293 CB GLU A 20 14.319 -4.680 -11.457 1.00 3.52 C ATOM 294 CG GLU A 20 13.792 -5.372 -12.708 1.00 4.20 C ATOM 295 CD GLU A 20 14.093 -6.848 -12.699 1.00 4.87 C ATOM 296 OE1 GLU A 20 15.237 -7.230 -13.001 1.00 5.31 O ATOM 297 OE2 GLU A 20 13.178 -7.645 -12.380 1.00 5.27 O ATOM 0 H GLU A 20 11.990 -4.169 -10.816 1.00 1.96 H new ATOM 0 HA GLU A 20 13.813 -6.264 -10.087 1.00 2.68 H new ATOM 0 HB2 GLU A 20 14.139 -3.608 -11.544 1.00 3.52 H new ATOM 0 HB3 GLU A 20 15.399 -4.819 -11.405 1.00 3.52 H new ATOM 0 HG2 GLU A 20 12.715 -5.221 -12.781 1.00 4.20 H new ATOM 0 HG3 GLU A 20 14.238 -4.915 -13.591 1.00 4.20 H new ATOM 304 N THR A 21 13.751 -3.601 -8.379 1.00 2.73 N ATOM 305 CA THR A 21 14.302 -2.938 -7.242 1.00 3.25 C ATOM 306 C THR A 21 13.881 -3.684 -5.976 1.00 3.14 C ATOM 307 O THR A 21 12.795 -3.451 -5.438 1.00 3.43 O ATOM 308 CB THR A 21 13.822 -1.479 -7.201 1.00 3.93 C ATOM 309 OG1 THR A 21 14.015 -0.914 -8.504 1.00 4.30 O ATOM 310 CG2 THR A 21 14.642 -0.669 -6.193 1.00 4.40 C ATOM 0 H THR A 21 12.829 -3.267 -8.661 1.00 2.73 H new ATOM 0 HA THR A 21 15.390 -2.935 -7.307 1.00 3.25 H new ATOM 0 HB THR A 21 12.773 -1.451 -6.905 1.00 3.93 H new ATOM 0 HG1 THR A 21 13.714 0.019 -8.504 1.00 4.30 H new ATOM 0 HG21 THR A 21 14.287 0.361 -6.179 1.00 4.40 H new ATOM 0 HG22 THR A 21 14.531 -1.105 -5.200 1.00 4.40 H new ATOM 0 HG23 THR A 21 15.693 -0.686 -6.481 1.00 4.40 H new ATOM 318 N ASP A 22 14.685 -4.684 -5.626 1.00 3.24 N ATOM 319 CA ASP A 22 14.506 -5.483 -4.405 1.00 3.46 C ATOM 320 C ASP A 22 14.554 -4.548 -3.197 1.00 3.15 C ATOM 321 O ASP A 22 15.602 -3.986 -2.881 1.00 3.71 O ATOM 322 CB ASP A 22 15.613 -6.536 -4.341 1.00 4.08 C ATOM 323 CG ASP A 22 15.533 -7.462 -3.151 1.00 4.82 C ATOM 324 OD1 ASP A 22 14.566 -8.256 -3.064 1.00 5.44 O ATOM 325 OD2 ASP A 22 16.384 -7.358 -2.243 1.00 5.14 O ATOM 0 H ASP A 22 15.489 -4.970 -6.184 1.00 3.24 H new ATOM 0 HA ASP A 22 13.544 -5.995 -4.407 1.00 3.46 H new ATOM 0 HB2 ASP A 22 15.581 -7.133 -5.252 1.00 4.08 H new ATOM 0 HB3 ASP A 22 16.578 -6.029 -4.326 1.00 4.08 H new ATOM 330 N GLY A 23 13.422 -4.360 -2.565 1.00 2.69 N ATOM 331 CA GLY A 23 13.286 -3.331 -1.560 1.00 2.70 C ATOM 332 C GLY A 23 13.449 -3.778 -0.122 1.00 2.24 C ATOM 333 O GLY A 23 12.548 -4.399 0.438 1.00 2.70 O ATOM 0 H GLY A 23 12.577 -4.908 -2.729 1.00 2.69 H new ATOM 0 HA2 GLY A 23 14.023 -2.554 -1.763 1.00 2.70 H new ATOM 0 HA3 GLY A 23 12.302 -2.874 -1.668 1.00 2.70 H new ATOM 337 N THR A 24 14.624 -3.444 0.436 1.00 1.89 N ATOM 338 CA THR A 24 14.981 -3.582 1.869 1.00 1.88 C ATOM 339 C THR A 24 14.536 -4.917 2.543 1.00 1.65 C ATOM 340 O THR A 24 14.536 -5.990 1.908 1.00 2.03 O ATOM 341 CB THR A 24 14.498 -2.329 2.692 1.00 2.50 C ATOM 342 OG1 THR A 24 13.103 -2.050 2.452 1.00 3.09 O ATOM 343 CG2 THR A 24 15.328 -1.096 2.344 1.00 2.87 C ATOM 0 H THR A 24 15.387 -3.054 -0.117 1.00 1.89 H new ATOM 0 HA THR A 24 16.070 -3.625 1.884 1.00 1.88 H new ATOM 0 HB THR A 24 14.632 -2.566 3.748 1.00 2.50 H new ATOM 0 HG1 THR A 24 12.995 -1.106 2.212 1.00 3.09 H new ATOM 0 HG21 THR A 24 14.975 -0.244 2.925 1.00 2.87 H new ATOM 0 HG22 THR A 24 16.376 -1.285 2.577 1.00 2.87 H new ATOM 0 HG23 THR A 24 15.226 -0.877 1.281 1.00 2.87 H new ATOM 351 N ASP A 25 14.208 -4.852 3.830 1.00 1.52 N ATOM 352 CA ASP A 25 13.720 -6.007 4.550 1.00 1.56 C ATOM 353 C ASP A 25 12.361 -5.717 5.105 1.00 1.29 C ATOM 354 O ASP A 25 12.209 -5.023 6.101 1.00 1.63 O ATOM 355 CB ASP A 25 14.679 -6.490 5.655 1.00 2.14 C ATOM 356 CG ASP A 25 14.108 -7.680 6.420 1.00 2.62 C ATOM 357 OD1 ASP A 25 13.563 -8.622 5.780 1.00 3.01 O ATOM 358 OD2 ASP A 25 14.195 -7.709 7.663 1.00 3.06 O ATOM 0 H ASP A 25 14.275 -4.003 4.392 1.00 1.52 H new ATOM 0 HA ASP A 25 13.657 -6.828 3.836 1.00 1.56 H new ATOM 0 HB2 ASP A 25 15.635 -6.768 5.211 1.00 2.14 H new ATOM 0 HB3 ASP A 25 14.876 -5.672 6.349 1.00 2.14 H new ATOM 363 N LEU A 26 11.393 -6.189 4.401 1.00 1.14 N ATOM 364 CA LEU A 26 9.999 -6.038 4.736 1.00 0.93 C ATOM 365 C LEU A 26 9.326 -7.383 4.563 1.00 0.97 C ATOM 366 O LEU A 26 8.128 -7.497 4.335 1.00 1.44 O ATOM 367 CB LEU A 26 9.397 -4.925 3.850 1.00 1.11 C ATOM 368 CG LEU A 26 9.750 -4.927 2.335 1.00 0.87 C ATOM 369 CD1 LEU A 26 8.996 -5.989 1.538 1.00 1.38 C ATOM 370 CD2 LEU A 26 9.546 -3.544 1.739 1.00 1.53 C ATOM 0 H LEU A 26 11.544 -6.714 3.539 1.00 1.14 H new ATOM 0 HA LEU A 26 9.850 -5.731 5.771 1.00 0.93 H new ATOM 0 HB2 LEU A 26 8.312 -4.977 3.940 1.00 1.11 H new ATOM 0 HB3 LEU A 26 9.706 -3.965 4.264 1.00 1.11 H new ATOM 0 HG LEU A 26 10.804 -5.193 2.261 1.00 0.87 H new ATOM 0 HD11 LEU A 26 9.290 -5.934 0.490 1.00 1.38 H new ATOM 0 HD12 LEU A 26 9.236 -6.977 1.931 1.00 1.38 H new ATOM 0 HD13 LEU A 26 7.923 -5.815 1.624 1.00 1.38 H new ATOM 0 HD21 LEU A 26 9.798 -3.564 0.679 1.00 1.53 H new ATOM 0 HD22 LEU A 26 8.504 -3.246 1.859 1.00 1.53 H new ATOM 0 HD23 LEU A 26 10.189 -2.829 2.251 1.00 1.53 H new ATOM 382 N SER A 27 10.140 -8.391 4.719 1.00 1.01 N ATOM 383 CA SER A 27 9.784 -9.770 4.529 1.00 1.18 C ATOM 384 C SER A 27 8.745 -10.213 5.559 1.00 1.27 C ATOM 385 O SER A 27 7.658 -10.687 5.205 1.00 1.98 O ATOM 386 CB SER A 27 11.057 -10.587 4.703 1.00 1.52 C ATOM 387 OG SER A 27 12.137 -9.981 3.983 1.00 2.26 O ATOM 0 H SER A 27 11.114 -8.267 4.995 1.00 1.01 H new ATOM 0 HA SER A 27 9.350 -9.913 3.540 1.00 1.18 H new ATOM 0 HB2 SER A 27 11.310 -10.658 5.761 1.00 1.52 H new ATOM 0 HB3 SER A 27 10.897 -11.604 4.345 1.00 1.52 H new ATOM 0 HG SER A 27 12.764 -9.572 4.616 1.00 2.26 H new ATOM 393 N GLY A 28 9.075 -10.032 6.824 1.00 1.18 N ATOM 394 CA GLY A 28 8.209 -10.470 7.887 1.00 1.46 C ATOM 395 C GLY A 28 7.352 -9.368 8.419 1.00 1.19 C ATOM 396 O GLY A 28 6.145 -9.560 8.635 1.00 1.73 O ATOM 0 H GLY A 28 9.937 -9.584 7.134 1.00 1.18 H new ATOM 0 HA2 GLY A 28 7.573 -11.277 7.524 1.00 1.46 H new ATOM 0 HA3 GLY A 28 8.812 -10.880 8.697 1.00 1.46 H new ATOM 400 N ASP A 29 7.938 -8.216 8.657 1.00 0.90 N ATOM 401 CA ASP A 29 7.196 -7.119 9.169 1.00 0.83 C ATOM 402 C ASP A 29 7.654 -5.846 8.511 1.00 0.79 C ATOM 403 O ASP A 29 8.803 -5.726 8.119 1.00 1.33 O ATOM 404 CB ASP A 29 7.323 -7.013 10.689 1.00 1.20 C ATOM 405 CG ASP A 29 8.582 -6.308 11.184 1.00 1.95 C ATOM 406 OD1 ASP A 29 9.676 -6.920 11.126 1.00 2.44 O ATOM 407 OD2 ASP A 29 8.522 -5.120 11.533 1.00 2.68 O ATOM 0 H ASP A 29 8.928 -8.028 8.499 1.00 0.90 H new ATOM 0 HA ASP A 29 6.143 -7.284 8.942 1.00 0.83 H new ATOM 0 HB2 ASP A 29 6.452 -6.483 11.075 1.00 1.20 H new ATOM 0 HB3 ASP A 29 7.298 -8.017 11.111 1.00 1.20 H new ATOM 412 N PHE A 30 6.727 -4.936 8.357 1.00 0.42 N ATOM 413 CA PHE A 30 6.951 -3.659 7.757 1.00 0.36 C ATOM 414 C PHE A 30 5.746 -2.792 8.039 1.00 0.32 C ATOM 415 O PHE A 30 5.579 -1.745 7.456 1.00 0.35 O ATOM 416 CB PHE A 30 7.166 -3.774 6.230 1.00 0.37 C ATOM 417 CG PHE A 30 5.945 -4.230 5.415 1.00 0.35 C ATOM 418 CD1 PHE A 30 5.495 -5.542 5.497 1.00 0.40 C ATOM 419 CD2 PHE A 30 5.262 -3.353 4.573 1.00 0.38 C ATOM 420 CE1 PHE A 30 4.401 -5.970 4.768 1.00 0.46 C ATOM 421 CE2 PHE A 30 4.166 -3.783 3.843 1.00 0.42 C ATOM 422 CZ PHE A 30 3.718 -5.020 3.932 1.00 0.46 C ATOM 0 H PHE A 30 5.763 -5.075 8.659 1.00 0.42 H new ATOM 0 HA PHE A 30 7.855 -3.221 8.180 1.00 0.36 H new ATOM 0 HB2 PHE A 30 7.489 -2.803 5.853 1.00 0.37 H new ATOM 0 HB3 PHE A 30 7.982 -4.473 6.049 1.00 0.37 H new ATOM 0 HD1 PHE A 30 6.009 -6.240 6.142 1.00 0.40 H new ATOM 0 HD2 PHE A 30 5.591 -2.328 4.489 1.00 0.38 H new ATOM 0 HE1 PHE A 30 4.067 -6.995 4.825 1.00 0.46 H new ATOM 0 HE2 PHE A 30 3.666 -3.088 3.185 1.00 0.42 H new ATOM 0 HZ PHE A 30 2.840 -5.319 3.378 1.00 0.46 H new ATOM 432 N LEU A 31 4.949 -3.207 8.994 1.00 0.35 N ATOM 433 CA LEU A 31 3.697 -2.546 9.261 1.00 0.36 C ATOM 434 C LEU A 31 3.903 -1.339 10.123 1.00 0.39 C ATOM 435 O LEU A 31 3.185 -0.372 10.001 1.00 0.46 O ATOM 436 CB LEU A 31 2.685 -3.494 9.859 1.00 0.40 C ATOM 437 CG LEU A 31 2.249 -4.634 8.942 1.00 0.39 C ATOM 438 CD1 LEU A 31 1.302 -5.562 9.667 1.00 0.45 C ATOM 439 CD2 LEU A 31 1.584 -4.097 7.680 1.00 0.38 C ATOM 0 H LEU A 31 5.147 -4.003 9.601 1.00 0.35 H new ATOM 0 HA LEU A 31 3.290 -2.206 8.309 1.00 0.36 H new ATOM 0 HB2 LEU A 31 3.103 -3.921 10.771 1.00 0.40 H new ATOM 0 HB3 LEU A 31 1.803 -2.924 10.150 1.00 0.40 H new ATOM 0 HG LEU A 31 3.141 -5.190 8.652 1.00 0.39 H new ATOM 0 HD11 LEU A 31 1.001 -6.369 8.999 1.00 0.45 H new ATOM 0 HD12 LEU A 31 1.801 -5.981 10.541 1.00 0.45 H new ATOM 0 HD13 LEU A 31 0.420 -5.006 9.985 1.00 0.45 H new ATOM 0 HD21 LEU A 31 1.283 -4.930 7.045 1.00 0.38 H new ATOM 0 HD22 LEU A 31 0.705 -3.513 7.952 1.00 0.38 H new ATOM 0 HD23 LEU A 31 2.287 -3.464 7.139 1.00 0.38 H new ATOM 451 N ASP A 32 4.900 -1.408 10.992 1.00 0.43 N ATOM 452 CA ASP A 32 5.273 -0.267 11.814 1.00 0.52 C ATOM 453 C ASP A 32 6.511 0.381 11.231 1.00 0.50 C ATOM 454 O ASP A 32 7.073 1.315 11.788 1.00 0.66 O ATOM 455 CB ASP A 32 5.517 -0.646 13.286 1.00 0.69 C ATOM 456 CG ASP A 32 4.263 -1.078 14.021 1.00 1.46 C ATOM 457 OD1 ASP A 32 3.488 -0.188 14.496 1.00 1.95 O ATOM 458 OD2 ASP A 32 4.026 -2.302 14.146 1.00 2.20 O ATOM 0 H ASP A 32 5.466 -2.243 11.146 1.00 0.43 H new ATOM 0 HA ASP A 32 4.437 0.433 11.807 1.00 0.52 H new ATOM 0 HB2 ASP A 32 6.248 -1.453 13.328 1.00 0.69 H new ATOM 0 HB3 ASP A 32 5.955 0.207 13.804 1.00 0.69 H new ATOM 463 N LEU A 33 6.924 -0.121 10.094 1.00 0.42 N ATOM 464 CA LEU A 33 8.044 0.422 9.376 1.00 0.50 C ATOM 465 C LEU A 33 7.555 1.555 8.525 1.00 0.45 C ATOM 466 O LEU A 33 6.632 1.387 7.746 1.00 0.57 O ATOM 467 CB LEU A 33 8.706 -0.647 8.497 1.00 0.66 C ATOM 468 CG LEU A 33 9.450 -1.775 9.207 1.00 0.80 C ATOM 469 CD1 LEU A 33 10.219 -2.593 8.200 1.00 1.52 C ATOM 470 CD2 LEU A 33 10.391 -1.233 10.249 1.00 1.18 C ATOM 0 H LEU A 33 6.488 -0.923 9.640 1.00 0.42 H new ATOM 0 HA LEU A 33 8.791 0.775 10.086 1.00 0.50 H new ATOM 0 HB2 LEU A 33 7.934 -1.094 7.871 1.00 0.66 H new ATOM 0 HB3 LEU A 33 9.408 -0.147 7.830 1.00 0.66 H new ATOM 0 HG LEU A 33 8.715 -2.406 9.707 1.00 0.80 H new ATOM 0 HD11 LEU A 33 10.748 -3.397 8.712 1.00 1.52 H new ATOM 0 HD12 LEU A 33 9.527 -3.019 7.473 1.00 1.52 H new ATOM 0 HD13 LEU A 33 10.938 -1.955 7.686 1.00 1.52 H new ATOM 0 HD21 LEU A 33 10.907 -2.059 10.738 1.00 1.18 H new ATOM 0 HD22 LEU A 33 11.122 -0.579 9.774 1.00 1.18 H new ATOM 0 HD23 LEU A 33 9.826 -0.668 10.991 1.00 1.18 H new ATOM 482 N ARG A 34 8.155 2.688 8.653 1.00 0.43 N ATOM 483 CA ARG A 34 7.682 3.835 7.943 1.00 0.42 C ATOM 484 C ARG A 34 8.236 3.914 6.539 1.00 0.36 C ATOM 485 O ARG A 34 9.364 3.495 6.267 1.00 0.45 O ATOM 486 CB ARG A 34 7.817 5.134 8.752 1.00 0.58 C ATOM 487 CG ARG A 34 6.924 5.128 9.995 1.00 0.77 C ATOM 488 CD ARG A 34 6.887 6.469 10.715 1.00 1.08 C ATOM 489 NE ARG A 34 8.154 6.837 11.350 1.00 1.82 N ATOM 490 CZ ARG A 34 8.438 8.074 11.796 1.00 2.41 C ATOM 491 NH1 ARG A 34 7.533 9.044 11.693 1.00 2.43 N ATOM 492 NH2 ARG A 34 9.621 8.343 12.328 1.00 3.44 N ATOM 0 H ARG A 34 8.973 2.849 9.241 1.00 0.43 H new ATOM 0 HA ARG A 34 6.608 3.704 7.814 1.00 0.42 H new ATOM 0 HB2 ARG A 34 8.856 5.268 9.052 1.00 0.58 H new ATOM 0 HB3 ARG A 34 7.555 5.983 8.121 1.00 0.58 H new ATOM 0 HG2 ARG A 34 5.911 4.851 9.705 1.00 0.77 H new ATOM 0 HG3 ARG A 34 7.278 4.362 10.685 1.00 0.77 H new ATOM 0 HD2 ARG A 34 6.610 7.246 10.002 1.00 1.08 H new ATOM 0 HD3 ARG A 34 6.106 6.441 11.475 1.00 1.08 H new ATOM 0 HE ARG A 34 8.863 6.112 11.461 1.00 1.82 H new ATOM 0 HH11 ARG A 34 6.623 8.850 11.276 1.00 2.43 H new ATOM 0 HH12 ARG A 34 7.749 9.982 12.032 1.00 2.43 H new ATOM 0 HH21 ARG A 34 10.326 7.609 12.402 1.00 3.44 H new ATOM 0 HH22 ARG A 34 9.827 9.284 12.663 1.00 3.44 H new ATOM 506 N PHE A 35 7.420 4.454 5.655 1.00 0.33 N ATOM 507 CA PHE A 35 7.668 4.495 4.205 1.00 0.33 C ATOM 508 C PHE A 35 9.031 5.082 3.833 1.00 0.38 C ATOM 509 O PHE A 35 9.764 4.509 3.020 1.00 0.43 O ATOM 510 CB PHE A 35 6.552 5.270 3.498 1.00 0.34 C ATOM 511 CG PHE A 35 5.172 4.700 3.725 1.00 0.36 C ATOM 512 CD1 PHE A 35 4.743 3.594 3.005 1.00 0.43 C ATOM 513 CD2 PHE A 35 4.306 5.267 4.659 1.00 0.40 C ATOM 514 CE1 PHE A 35 3.482 3.066 3.209 1.00 0.50 C ATOM 515 CE2 PHE A 35 3.043 4.740 4.865 1.00 0.48 C ATOM 516 CZ PHE A 35 2.633 3.644 4.140 1.00 0.51 C ATOM 0 H PHE A 35 6.538 4.892 5.921 1.00 0.33 H new ATOM 0 HA PHE A 35 7.676 3.459 3.868 1.00 0.33 H new ATOM 0 HB2 PHE A 35 6.568 6.304 3.841 1.00 0.34 H new ATOM 0 HB3 PHE A 35 6.756 5.286 2.427 1.00 0.34 H new ATOM 0 HD1 PHE A 35 5.401 3.141 2.278 1.00 0.43 H new ATOM 0 HD2 PHE A 35 4.625 6.128 5.228 1.00 0.40 H new ATOM 0 HE1 PHE A 35 3.159 2.204 2.644 1.00 0.50 H new ATOM 0 HE2 PHE A 35 2.381 5.187 5.592 1.00 0.48 H new ATOM 0 HZ PHE A 35 1.647 3.233 4.297 1.00 0.51 H new ATOM 526 N GLU A 36 9.367 6.193 4.437 1.00 0.48 N ATOM 527 CA GLU A 36 10.625 6.884 4.153 1.00 0.62 C ATOM 528 C GLU A 36 11.846 6.047 4.584 1.00 0.63 C ATOM 529 O GLU A 36 12.892 6.033 3.914 1.00 0.72 O ATOM 530 CB GLU A 36 10.621 8.247 4.846 1.00 0.83 C ATOM 531 CG GLU A 36 10.465 8.179 6.364 1.00 1.40 C ATOM 532 CD GLU A 36 10.367 9.534 6.986 1.00 1.83 C ATOM 533 OE1 GLU A 36 11.411 10.172 7.214 1.00 1.89 O ATOM 534 OE2 GLU A 36 9.243 9.978 7.276 1.00 2.73 O ATOM 0 H GLU A 36 8.787 6.653 5.139 1.00 0.48 H new ATOM 0 HA GLU A 36 10.707 7.028 3.076 1.00 0.62 H new ATOM 0 HB2 GLU A 36 11.551 8.764 4.611 1.00 0.83 H new ATOM 0 HB3 GLU A 36 9.810 8.848 4.435 1.00 0.83 H new ATOM 0 HG2 GLU A 36 9.572 7.604 6.610 1.00 1.40 H new ATOM 0 HG3 GLU A 36 11.315 7.647 6.791 1.00 1.40 H new ATOM 541 N ASP A 37 11.664 5.301 5.659 1.00 0.61 N ATOM 542 CA ASP A 37 12.715 4.495 6.264 1.00 0.70 C ATOM 543 C ASP A 37 13.040 3.303 5.381 1.00 0.69 C ATOM 544 O ASP A 37 14.208 2.979 5.152 1.00 0.82 O ATOM 545 CB ASP A 37 12.279 4.083 7.680 1.00 0.77 C ATOM 546 CG ASP A 37 13.231 3.145 8.412 1.00 0.98 C ATOM 547 OD1 ASP A 37 14.456 3.380 8.341 1.00 1.27 O ATOM 548 OD2 ASP A 37 12.786 2.138 8.990 1.00 1.36 O ATOM 0 H ASP A 37 10.770 5.236 6.145 1.00 0.61 H new ATOM 0 HA ASP A 37 13.634 5.075 6.352 1.00 0.70 H new ATOM 0 HB2 ASP A 37 12.153 4.985 8.279 1.00 0.77 H new ATOM 0 HB3 ASP A 37 11.302 3.604 7.616 1.00 0.77 H new ATOM 553 N ILE A 38 12.005 2.711 4.796 1.00 0.59 N ATOM 554 CA ILE A 38 12.179 1.552 3.913 1.00 0.63 C ATOM 555 C ILE A 38 12.507 1.936 2.455 1.00 0.63 C ATOM 556 O ILE A 38 12.506 1.081 1.567 1.00 0.66 O ATOM 557 CB ILE A 38 10.984 0.556 3.953 1.00 0.59 C ATOM 558 CG1 ILE A 38 9.663 1.264 3.606 1.00 0.48 C ATOM 559 CG2 ILE A 38 10.901 -0.122 5.317 1.00 0.67 C ATOM 560 CD1 ILE A 38 8.444 0.359 3.608 1.00 0.54 C ATOM 0 H ILE A 38 11.037 3.010 4.914 1.00 0.59 H new ATOM 0 HA ILE A 38 13.048 1.038 4.323 1.00 0.63 H new ATOM 0 HB ILE A 38 11.154 -0.213 3.199 1.00 0.59 H new ATOM 0 HG12 ILE A 38 9.501 2.072 4.319 1.00 0.48 H new ATOM 0 HG13 ILE A 38 9.758 1.722 2.621 1.00 0.48 H new ATOM 0 HG21 ILE A 38 10.060 -0.815 5.328 1.00 0.67 H new ATOM 0 HG22 ILE A 38 11.824 -0.669 5.508 1.00 0.67 H new ATOM 0 HG23 ILE A 38 10.759 0.633 6.090 1.00 0.67 H new ATOM 0 HD11 ILE A 38 7.558 0.941 3.353 1.00 0.54 H new ATOM 0 HD12 ILE A 38 8.580 -0.436 2.874 1.00 0.54 H new ATOM 0 HD13 ILE A 38 8.318 -0.079 4.598 1.00 0.54 H new ATOM 572 N GLY A 39 12.825 3.207 2.239 1.00 0.63 N ATOM 573 CA GLY A 39 13.275 3.670 0.933 1.00 0.68 C ATOM 574 C GLY A 39 12.171 3.868 -0.089 1.00 0.59 C ATOM 575 O GLY A 39 12.346 3.551 -1.259 1.00 0.70 O ATOM 0 H GLY A 39 12.779 3.935 2.952 1.00 0.63 H new ATOM 0 HA2 GLY A 39 13.805 4.614 1.061 1.00 0.68 H new ATOM 0 HA3 GLY A 39 13.993 2.952 0.537 1.00 0.68 H new ATOM 579 N TYR A 40 11.048 4.377 0.334 1.00 0.45 N ATOM 580 CA TYR A 40 9.961 4.628 -0.582 1.00 0.45 C ATOM 581 C TYR A 40 9.553 6.075 -0.600 1.00 0.47 C ATOM 582 O TYR A 40 9.368 6.700 0.454 1.00 0.62 O ATOM 583 CB TYR A 40 8.741 3.742 -0.296 1.00 0.42 C ATOM 584 CG TYR A 40 8.853 2.361 -0.875 1.00 0.46 C ATOM 585 CD1 TYR A 40 9.554 1.353 -0.216 1.00 0.53 C ATOM 586 CD2 TYR A 40 8.266 2.062 -2.099 1.00 0.57 C ATOM 587 CE1 TYR A 40 9.662 0.087 -0.754 1.00 0.60 C ATOM 588 CE2 TYR A 40 8.375 0.798 -2.636 1.00 0.68 C ATOM 589 CZ TYR A 40 9.077 -0.184 -1.957 1.00 0.67 C ATOM 590 OH TYR A 40 9.188 -1.446 -2.495 1.00 0.78 O ATOM 0 H TYR A 40 10.857 4.627 1.304 1.00 0.45 H new ATOM 0 HA TYR A 40 10.343 4.370 -1.570 1.00 0.45 H new ATOM 0 HB2 TYR A 40 8.603 3.665 0.782 1.00 0.42 H new ATOM 0 HB3 TYR A 40 7.850 4.224 -0.698 1.00 0.42 H new ATOM 0 HD1 TYR A 40 10.022 1.567 0.734 1.00 0.53 H new ATOM 0 HD2 TYR A 40 7.721 2.826 -2.633 1.00 0.57 H new ATOM 0 HE1 TYR A 40 10.205 -0.684 -0.227 1.00 0.60 H new ATOM 0 HE2 TYR A 40 7.913 0.573 -3.586 1.00 0.68 H new ATOM 0 HH TYR A 40 8.716 -1.478 -3.354 1.00 0.78 H new ATOM 600 N ASP A 41 9.447 6.620 -1.791 1.00 0.55 N ATOM 601 CA ASP A 41 8.926 7.963 -1.968 1.00 0.69 C ATOM 602 C ASP A 41 7.521 7.834 -2.451 1.00 0.85 C ATOM 603 O ASP A 41 7.080 6.724 -2.789 1.00 1.62 O ATOM 604 CB ASP A 41 9.717 8.808 -2.989 1.00 0.82 C ATOM 605 CG ASP A 41 11.168 9.005 -2.634 1.00 0.99 C ATOM 606 OD1 ASP A 41 11.453 9.636 -1.602 1.00 1.27 O ATOM 607 OD2 ASP A 41 12.043 8.515 -3.379 1.00 1.32 O ATOM 0 H ASP A 41 9.715 6.154 -2.658 1.00 0.55 H new ATOM 0 HA ASP A 41 9.004 8.478 -1.011 1.00 0.69 H new ATOM 0 HB2 ASP A 41 9.655 8.329 -3.966 1.00 0.82 H new ATOM 0 HB3 ASP A 41 9.241 9.784 -3.082 1.00 0.82 H new ATOM 612 N SER A 42 6.844 8.950 -2.562 1.00 0.50 N ATOM 613 CA SER A 42 5.451 9.001 -2.948 1.00 0.53 C ATOM 614 C SER A 42 5.232 8.430 -4.336 1.00 0.51 C ATOM 615 O SER A 42 4.286 7.702 -4.559 1.00 0.48 O ATOM 616 CB SER A 42 4.986 10.439 -2.896 1.00 0.69 C ATOM 617 OG SER A 42 5.881 11.259 -3.719 1.00 1.05 O ATOM 0 H SER A 42 7.252 9.868 -2.384 1.00 0.50 H new ATOM 0 HA SER A 42 4.873 8.391 -2.254 1.00 0.53 H new ATOM 0 HB2 SER A 42 3.962 10.517 -3.261 1.00 0.69 H new ATOM 0 HB3 SER A 42 4.986 10.798 -1.867 1.00 0.69 H new ATOM 622 N LEU A 43 6.155 8.750 -5.247 1.00 0.57 N ATOM 623 CA LEU A 43 6.092 8.342 -6.659 1.00 0.62 C ATOM 624 C LEU A 43 5.873 6.825 -6.786 1.00 0.56 C ATOM 625 O LEU A 43 4.838 6.376 -7.265 1.00 0.58 O ATOM 626 CB LEU A 43 7.396 8.761 -7.373 1.00 0.74 C ATOM 627 CG LEU A 43 7.455 8.541 -8.889 1.00 0.86 C ATOM 628 CD1 LEU A 43 6.429 9.401 -9.616 1.00 1.40 C ATOM 629 CD2 LEU A 43 8.853 8.819 -9.409 1.00 1.19 C ATOM 0 H LEU A 43 6.980 9.307 -5.025 1.00 0.57 H new ATOM 0 HA LEU A 43 5.245 8.840 -7.131 1.00 0.62 H new ATOM 0 HB2 LEU A 43 7.566 9.820 -7.176 1.00 0.74 H new ATOM 0 HB3 LEU A 43 8.223 8.216 -6.918 1.00 0.74 H new ATOM 0 HG LEU A 43 7.210 7.498 -9.087 1.00 0.86 H new ATOM 0 HD11 LEU A 43 6.498 9.221 -10.689 1.00 1.40 H new ATOM 0 HD12 LEU A 43 5.428 9.145 -9.268 1.00 1.40 H new ATOM 0 HD13 LEU A 43 6.626 10.453 -9.412 1.00 1.40 H new ATOM 0 HD21 LEU A 43 8.879 8.658 -10.487 1.00 1.19 H new ATOM 0 HD22 LEU A 43 9.124 9.852 -9.189 1.00 1.19 H new ATOM 0 HD23 LEU A 43 9.562 8.147 -8.925 1.00 1.19 H new ATOM 641 N ALA A 44 6.812 6.055 -6.242 1.00 0.54 N ATOM 642 CA ALA A 44 6.765 4.598 -6.327 1.00 0.54 C ATOM 643 C ALA A 44 5.675 4.022 -5.431 1.00 0.47 C ATOM 644 O ALA A 44 5.155 2.927 -5.670 1.00 0.53 O ATOM 645 CB ALA A 44 8.120 4.010 -5.969 1.00 0.59 C ATOM 0 H ALA A 44 7.619 6.419 -5.735 1.00 0.54 H new ATOM 0 HA ALA A 44 6.522 4.327 -7.354 1.00 0.54 H new ATOM 0 HB1 ALA A 44 8.074 2.923 -6.036 1.00 0.59 H new ATOM 0 HB2 ALA A 44 8.874 4.384 -6.662 1.00 0.59 H new ATOM 0 HB3 ALA A 44 8.386 4.300 -4.952 1.00 0.59 H new ATOM 651 N LEU A 45 5.310 4.773 -4.421 1.00 0.42 N ATOM 652 CA LEU A 45 4.311 4.356 -3.467 1.00 0.38 C ATOM 653 C LEU A 45 2.929 4.454 -4.143 1.00 0.37 C ATOM 654 O LEU A 45 2.071 3.600 -3.961 1.00 0.39 O ATOM 655 CB LEU A 45 4.401 5.274 -2.222 1.00 0.35 C ATOM 656 CG LEU A 45 3.826 4.767 -0.889 1.00 0.37 C ATOM 657 CD1 LEU A 45 4.163 5.740 0.206 1.00 0.38 C ATOM 658 CD2 LEU A 45 2.325 4.555 -0.957 1.00 0.53 C ATOM 0 H LEU A 45 5.700 5.697 -4.236 1.00 0.42 H new ATOM 0 HA LEU A 45 4.470 3.327 -3.145 1.00 0.38 H new ATOM 0 HB2 LEU A 45 5.453 5.510 -2.060 1.00 0.35 H new ATOM 0 HB3 LEU A 45 3.898 6.210 -2.464 1.00 0.35 H new ATOM 0 HG LEU A 45 4.278 3.798 -0.677 1.00 0.37 H new ATOM 0 HD11 LEU A 45 3.755 5.380 1.151 1.00 0.38 H new ATOM 0 HD12 LEU A 45 5.246 5.833 0.290 1.00 0.38 H new ATOM 0 HD13 LEU A 45 3.733 6.714 -0.027 1.00 0.38 H new ATOM 0 HD21 LEU A 45 1.964 4.197 0.007 1.00 0.53 H new ATOM 0 HD22 LEU A 45 1.835 5.498 -1.200 1.00 0.53 H new ATOM 0 HD23 LEU A 45 2.096 3.818 -1.727 1.00 0.53 H new ATOM 670 N MET A 46 2.735 5.476 -4.944 1.00 0.37 N ATOM 671 CA MET A 46 1.457 5.660 -5.624 1.00 0.40 C ATOM 672 C MET A 46 1.314 4.696 -6.783 1.00 0.35 C ATOM 673 O MET A 46 0.207 4.299 -7.149 1.00 0.36 O ATOM 674 CB MET A 46 1.224 7.114 -6.032 1.00 0.52 C ATOM 675 CG MET A 46 1.100 8.043 -4.833 1.00 0.70 C ATOM 676 SD MET A 46 0.695 9.734 -5.266 1.00 0.96 S ATOM 677 CE MET A 46 0.726 10.501 -3.643 1.00 2.41 C ATOM 0 H MET A 46 3.434 6.191 -5.145 1.00 0.37 H new ATOM 0 HA MET A 46 0.667 5.423 -4.912 1.00 0.40 H new ATOM 0 HB2 MET A 46 2.048 7.448 -6.662 1.00 0.52 H new ATOM 0 HB3 MET A 46 0.317 7.178 -6.633 1.00 0.52 H new ATOM 0 HG2 MET A 46 0.332 7.656 -4.163 1.00 0.70 H new ATOM 0 HG3 MET A 46 2.039 8.035 -4.280 1.00 0.70 H new ATOM 0 HE1 MET A 46 0.670 11.584 -3.751 1.00 2.41 H new ATOM 0 HE2 MET A 46 -0.125 10.150 -3.059 1.00 2.41 H new ATOM 0 HE3 MET A 46 1.651 10.235 -3.132 1.00 2.41 H new ATOM 687 N GLU A 47 2.447 4.267 -7.330 1.00 0.37 N ATOM 688 CA GLU A 47 2.433 3.212 -8.339 1.00 0.39 C ATOM 689 C GLU A 47 1.983 1.906 -7.660 1.00 0.37 C ATOM 690 O GLU A 47 1.247 1.100 -8.240 1.00 0.43 O ATOM 691 CB GLU A 47 3.815 3.029 -8.971 1.00 0.48 C ATOM 692 CG GLU A 47 4.401 4.267 -9.638 1.00 0.68 C ATOM 693 CD GLU A 47 5.749 3.968 -10.278 1.00 1.41 C ATOM 694 OE1 GLU A 47 6.771 3.905 -9.566 1.00 2.15 O ATOM 695 OE2 GLU A 47 5.798 3.744 -11.522 1.00 1.84 O ATOM 0 H GLU A 47 3.373 4.626 -7.097 1.00 0.37 H new ATOM 0 HA GLU A 47 1.744 3.485 -9.138 1.00 0.39 H new ATOM 0 HB2 GLU A 47 4.507 2.692 -8.199 1.00 0.48 H new ATOM 0 HB3 GLU A 47 3.753 2.233 -9.713 1.00 0.48 H new ATOM 0 HG2 GLU A 47 3.710 4.635 -10.397 1.00 0.68 H new ATOM 0 HG3 GLU A 47 4.515 5.060 -8.899 1.00 0.68 H new ATOM 702 N THR A 48 2.412 1.741 -6.412 1.00 0.36 N ATOM 703 CA THR A 48 2.018 0.619 -5.582 1.00 0.39 C ATOM 704 C THR A 48 0.490 0.657 -5.366 1.00 0.35 C ATOM 705 O THR A 48 -0.209 -0.336 -5.615 1.00 0.40 O ATOM 706 CB THR A 48 2.726 0.708 -4.212 1.00 0.43 C ATOM 707 OG1 THR A 48 4.157 0.711 -4.382 1.00 0.51 O ATOM 708 CG2 THR A 48 2.309 -0.444 -3.301 1.00 0.51 C ATOM 0 H THR A 48 3.048 2.391 -5.949 1.00 0.36 H new ATOM 0 HA THR A 48 2.300 -0.311 -6.076 1.00 0.39 H new ATOM 0 HB THR A 48 2.424 1.643 -3.741 1.00 0.43 H new ATOM 0 HG1 THR A 48 4.440 1.569 -4.761 1.00 0.51 H new ATOM 0 HG21 THR A 48 2.823 -0.355 -2.344 1.00 0.51 H new ATOM 0 HG22 THR A 48 1.232 -0.408 -3.139 1.00 0.51 H new ATOM 0 HG23 THR A 48 2.574 -1.392 -3.769 1.00 0.51 H new ATOM 716 N ALA A 49 -0.012 1.810 -4.912 1.00 0.31 N ATOM 717 CA ALA A 49 -1.435 2.021 -4.676 1.00 0.32 C ATOM 718 C ALA A 49 -2.246 1.677 -5.917 1.00 0.30 C ATOM 719 O ALA A 49 -3.228 0.937 -5.839 1.00 0.32 O ATOM 720 CB ALA A 49 -1.680 3.452 -4.295 1.00 0.38 C ATOM 0 H ALA A 49 0.564 2.624 -4.698 1.00 0.31 H new ATOM 0 HA ALA A 49 -1.750 1.366 -3.863 1.00 0.32 H new ATOM 0 HB1 ALA A 49 -2.745 3.605 -4.120 1.00 0.38 H new ATOM 0 HB2 ALA A 49 -1.125 3.687 -3.386 1.00 0.38 H new ATOM 0 HB3 ALA A 49 -1.348 4.105 -5.102 1.00 0.38 H new ATOM 726 N ALA A 50 -1.768 2.143 -7.073 1.00 0.29 N ATOM 727 CA ALA A 50 -2.420 1.918 -8.358 1.00 0.31 C ATOM 728 C ALA A 50 -2.567 0.422 -8.693 1.00 0.31 C ATOM 729 O ALA A 50 -3.405 0.049 -9.510 1.00 0.35 O ATOM 730 CB ALA A 50 -1.668 2.631 -9.475 1.00 0.39 C ATOM 0 H ALA A 50 -0.910 2.691 -7.140 1.00 0.29 H new ATOM 0 HA ALA A 50 -3.425 2.333 -8.275 1.00 0.31 H new ATOM 0 HB1 ALA A 50 -2.171 2.450 -10.425 1.00 0.39 H new ATOM 0 HB2 ALA A 50 -1.647 3.702 -9.273 1.00 0.39 H new ATOM 0 HB3 ALA A 50 -0.648 2.251 -9.527 1.00 0.39 H new ATOM 736 N ARG A 51 -1.738 -0.433 -8.081 1.00 0.32 N ATOM 737 CA ARG A 51 -1.818 -1.877 -8.317 1.00 0.38 C ATOM 738 C ARG A 51 -3.052 -2.410 -7.650 1.00 0.37 C ATOM 739 O ARG A 51 -3.784 -3.218 -8.204 1.00 0.47 O ATOM 740 CB ARG A 51 -0.587 -2.619 -7.755 1.00 0.49 C ATOM 741 CG ARG A 51 0.784 -2.093 -8.197 1.00 0.97 C ATOM 742 CD ARG A 51 1.028 -2.196 -9.698 1.00 0.98 C ATOM 743 NE ARG A 51 0.074 -1.417 -10.495 1.00 1.92 N ATOM 744 CZ ARG A 51 -0.070 -1.519 -11.820 1.00 2.31 C ATOM 745 NH1 ARG A 51 0.823 -2.196 -12.544 1.00 2.05 N ATOM 746 NH2 ARG A 51 -1.095 -0.919 -12.421 1.00 3.40 N ATOM 0 H ARG A 51 -1.010 -0.151 -7.424 1.00 0.32 H new ATOM 0 HA ARG A 51 -1.851 -2.043 -9.394 1.00 0.38 H new ATOM 0 HB2 ARG A 51 -0.633 -2.582 -6.667 1.00 0.49 H new ATOM 0 HB3 ARG A 51 -0.660 -3.668 -8.042 1.00 0.49 H new ATOM 0 HG2 ARG A 51 0.878 -1.050 -7.894 1.00 0.97 H new ATOM 0 HG3 ARG A 51 1.562 -2.648 -7.673 1.00 0.97 H new ATOM 0 HD2 ARG A 51 2.039 -1.855 -9.919 1.00 0.98 H new ATOM 0 HD3 ARG A 51 0.972 -3.243 -9.997 1.00 0.98 H new ATOM 0 HE ARG A 51 -0.521 -0.751 -10.003 1.00 1.92 H new ATOM 0 HH11 ARG A 51 1.620 -2.639 -12.087 1.00 2.05 H new ATOM 0 HH12 ARG A 51 0.709 -2.271 -13.555 1.00 2.05 H new ATOM 0 HH21 ARG A 51 -1.767 -0.384 -11.871 1.00 3.40 H new ATOM 0 HH22 ARG A 51 -1.209 -0.994 -13.432 1.00 3.40 H new ATOM 760 N LEU A 52 -3.296 -1.892 -6.479 1.00 0.32 N ATOM 761 CA LEU A 52 -4.389 -2.325 -5.639 1.00 0.34 C ATOM 762 C LEU A 52 -5.701 -1.714 -6.104 1.00 0.33 C ATOM 763 O LEU A 52 -6.675 -2.440 -6.362 1.00 0.40 O ATOM 764 CB LEU A 52 -4.084 -1.959 -4.186 1.00 0.35 C ATOM 765 CG LEU A 52 -2.798 -2.563 -3.610 1.00 0.38 C ATOM 766 CD1 LEU A 52 -2.563 -2.077 -2.191 1.00 0.43 C ATOM 767 CD2 LEU A 52 -2.861 -4.082 -3.640 1.00 0.39 C ATOM 0 H LEU A 52 -2.735 -1.145 -6.070 1.00 0.32 H new ATOM 0 HA LEU A 52 -4.496 -3.407 -5.711 1.00 0.34 H new ATOM 0 HB2 LEU A 52 -4.022 -0.874 -4.108 1.00 0.35 H new ATOM 0 HB3 LEU A 52 -4.923 -2.275 -3.566 1.00 0.35 H new ATOM 0 HG LEU A 52 -1.964 -2.235 -4.230 1.00 0.38 H new ATOM 0 HD11 LEU A 52 -1.645 -2.518 -1.803 1.00 0.43 H new ATOM 0 HD12 LEU A 52 -2.473 -0.991 -2.189 1.00 0.43 H new ATOM 0 HD13 LEU A 52 -3.402 -2.372 -1.562 1.00 0.43 H new ATOM 0 HD21 LEU A 52 -1.940 -4.493 -3.227 1.00 0.39 H new ATOM 0 HD22 LEU A 52 -3.708 -4.423 -3.045 1.00 0.39 H new ATOM 0 HD23 LEU A 52 -2.980 -4.421 -4.669 1.00 0.39 H new ATOM 779 N GLU A 53 -5.700 -0.389 -6.281 1.00 0.28 N ATOM 780 CA GLU A 53 -6.893 0.355 -6.698 1.00 0.29 C ATOM 781 C GLU A 53 -7.466 -0.218 -7.978 1.00 0.31 C ATOM 782 O GLU A 53 -8.641 -0.555 -8.030 1.00 0.35 O ATOM 783 CB GLU A 53 -6.580 1.820 -6.965 1.00 0.29 C ATOM 784 CG GLU A 53 -6.004 2.614 -5.821 1.00 0.35 C ATOM 785 CD GLU A 53 -5.718 4.038 -6.255 1.00 0.41 C ATOM 786 OE1 GLU A 53 -4.747 4.248 -7.002 1.00 0.53 O ATOM 787 OE2 GLU A 53 -6.495 4.947 -5.893 1.00 0.51 O ATOM 0 H GLU A 53 -4.876 0.196 -6.140 1.00 0.28 H new ATOM 0 HA GLU A 53 -7.607 0.269 -5.879 1.00 0.29 H new ATOM 0 HB2 GLU A 53 -5.880 1.871 -7.799 1.00 0.29 H new ATOM 0 HB3 GLU A 53 -7.498 2.309 -7.289 1.00 0.29 H new ATOM 0 HG2 GLU A 53 -6.702 2.616 -4.984 1.00 0.35 H new ATOM 0 HG3 GLU A 53 -5.086 2.143 -5.469 1.00 0.35 H new ATOM 794 N SER A 54 -6.621 -0.380 -8.978 1.00 0.35 N ATOM 795 CA SER A 54 -7.056 -0.824 -10.295 1.00 0.43 C ATOM 796 C SER A 54 -7.497 -2.284 -10.302 1.00 0.47 C ATOM 797 O SER A 54 -8.359 -2.674 -11.097 1.00 0.61 O ATOM 798 CB SER A 54 -5.942 -0.620 -11.310 1.00 0.49 C ATOM 799 OG SER A 54 -5.526 0.743 -11.355 1.00 1.16 O ATOM 0 H SER A 54 -5.618 -0.209 -8.905 1.00 0.35 H new ATOM 0 HA SER A 54 -7.922 -0.219 -10.566 1.00 0.43 H new ATOM 0 HB2 SER A 54 -5.093 -1.253 -11.054 1.00 0.49 H new ATOM 0 HB3 SER A 54 -6.285 -0.931 -12.297 1.00 0.49 H new ATOM 0 HG SER A 54 -4.735 0.863 -10.789 1.00 1.16 H new ATOM 805 N ARG A 55 -6.929 -3.073 -9.399 1.00 0.40 N ATOM 806 CA ARG A 55 -7.204 -4.499 -9.345 1.00 0.46 C ATOM 807 C ARG A 55 -8.604 -4.766 -8.794 1.00 0.47 C ATOM 808 O ARG A 55 -9.324 -5.644 -9.286 1.00 0.57 O ATOM 809 CB ARG A 55 -6.162 -5.202 -8.467 1.00 0.50 C ATOM 810 CG ARG A 55 -6.257 -6.725 -8.462 1.00 0.61 C ATOM 811 CD ARG A 55 -5.347 -7.330 -7.409 1.00 0.75 C ATOM 812 NE ARG A 55 -3.930 -6.955 -7.590 1.00 1.28 N ATOM 813 CZ ARG A 55 -3.027 -6.878 -6.600 1.00 1.65 C ATOM 814 NH1 ARG A 55 -3.400 -7.107 -5.337 1.00 1.46 N ATOM 815 NH2 ARG A 55 -1.763 -6.580 -6.893 1.00 2.65 N ATOM 0 H ARG A 55 -6.272 -2.745 -8.691 1.00 0.40 H new ATOM 0 HA ARG A 55 -7.150 -4.893 -10.360 1.00 0.46 H new ATOM 0 HB2 ARG A 55 -5.167 -4.915 -8.807 1.00 0.50 H new ATOM 0 HB3 ARG A 55 -6.266 -4.841 -7.444 1.00 0.50 H new ATOM 0 HG2 ARG A 55 -7.287 -7.027 -8.273 1.00 0.61 H new ATOM 0 HG3 ARG A 55 -5.987 -7.112 -9.445 1.00 0.61 H new ATOM 0 HD2 ARG A 55 -5.679 -7.010 -6.422 1.00 0.75 H new ATOM 0 HD3 ARG A 55 -5.437 -8.416 -7.439 1.00 0.75 H new ATOM 0 HE ARG A 55 -3.615 -6.739 -8.536 1.00 1.28 H new ATOM 0 HH11 ARG A 55 -4.370 -7.340 -5.126 1.00 1.46 H new ATOM 0 HH12 ARG A 55 -2.714 -7.049 -4.584 1.00 1.46 H new ATOM 0 HH21 ARG A 55 -1.490 -6.413 -7.861 1.00 2.65 H new ATOM 0 HH22 ARG A 55 -1.068 -6.519 -6.149 1.00 2.65 H new ATOM 829 N TYR A 56 -8.970 -4.015 -7.786 1.00 0.42 N ATOM 830 CA TYR A 56 -10.236 -4.218 -7.115 1.00 0.47 C ATOM 831 C TYR A 56 -11.310 -3.251 -7.594 1.00 0.50 C ATOM 832 O TYR A 56 -12.498 -3.591 -7.602 1.00 0.67 O ATOM 833 CB TYR A 56 -10.048 -4.163 -5.590 1.00 0.52 C ATOM 834 CG TYR A 56 -9.115 -5.241 -5.082 1.00 0.53 C ATOM 835 CD1 TYR A 56 -9.566 -6.538 -4.871 1.00 0.62 C ATOM 836 CD2 TYR A 56 -7.787 -4.956 -4.785 1.00 0.59 C ATOM 837 CE1 TYR A 56 -8.732 -7.508 -4.377 1.00 0.70 C ATOM 838 CE2 TYR A 56 -6.940 -5.933 -4.292 1.00 0.65 C ATOM 839 CZ TYR A 56 -7.386 -7.234 -4.214 1.00 0.67 C ATOM 840 OH TYR A 56 -6.590 -8.175 -3.583 1.00 0.79 O ATOM 0 H TYR A 56 -8.408 -3.252 -7.408 1.00 0.42 H new ATOM 0 HA TYR A 56 -10.594 -5.214 -7.377 1.00 0.47 H new ATOM 0 HB2 TYR A 56 -9.655 -3.185 -5.311 1.00 0.52 H new ATOM 0 HB3 TYR A 56 -11.018 -4.267 -5.104 1.00 0.52 H new ATOM 0 HD1 TYR A 56 -10.592 -6.787 -5.100 1.00 0.62 H new ATOM 0 HD2 TYR A 56 -7.410 -3.956 -4.942 1.00 0.59 H new ATOM 0 HE1 TYR A 56 -9.124 -8.480 -4.117 1.00 0.70 H new ATOM 0 HE2 TYR A 56 -5.940 -5.678 -3.972 1.00 0.65 H new ATOM 0 HH TYR A 56 -5.647 -7.929 -3.688 1.00 0.79 H new ATOM 850 N GLY A 57 -10.897 -2.077 -8.019 1.00 0.41 N ATOM 851 CA GLY A 57 -11.838 -1.079 -8.480 1.00 0.45 C ATOM 852 C GLY A 57 -12.058 0.007 -7.447 1.00 0.46 C ATOM 853 O GLY A 57 -13.181 0.454 -7.238 1.00 0.61 O ATOM 0 H GLY A 57 -9.919 -1.790 -8.055 1.00 0.41 H new ATOM 0 HA2 GLY A 57 -11.471 -0.633 -9.404 1.00 0.45 H new ATOM 0 HA3 GLY A 57 -12.789 -1.557 -8.713 1.00 0.45 H new ATOM 857 N VAL A 58 -10.977 0.436 -6.793 1.00 0.38 N ATOM 858 CA VAL A 58 -11.085 1.443 -5.751 1.00 0.42 C ATOM 859 C VAL A 58 -10.313 2.706 -6.140 1.00 0.45 C ATOM 860 O VAL A 58 -9.733 2.773 -7.227 1.00 0.51 O ATOM 861 CB VAL A 58 -10.640 0.934 -4.314 1.00 0.42 C ATOM 862 CG1 VAL A 58 -11.099 -0.479 -4.079 1.00 0.59 C ATOM 863 CG2 VAL A 58 -9.132 1.035 -4.043 1.00 0.57 C ATOM 0 H VAL A 58 -10.029 0.103 -6.968 1.00 0.38 H new ATOM 0 HA VAL A 58 -12.147 1.676 -5.669 1.00 0.42 H new ATOM 0 HB VAL A 58 -11.126 1.612 -3.613 1.00 0.42 H new ATOM 0 HG11 VAL A 58 -10.782 -0.805 -3.088 1.00 0.59 H new ATOM 0 HG12 VAL A 58 -12.186 -0.524 -4.145 1.00 0.59 H new ATOM 0 HG13 VAL A 58 -10.662 -1.134 -4.833 1.00 0.59 H new ATOM 0 HG21 VAL A 58 -8.917 0.666 -3.040 1.00 0.57 H new ATOM 0 HG22 VAL A 58 -8.590 0.435 -4.774 1.00 0.57 H new ATOM 0 HG23 VAL A 58 -8.817 2.075 -4.123 1.00 0.57 H new ATOM 873 N SER A 59 -10.347 3.705 -5.298 1.00 0.51 N ATOM 874 CA SER A 59 -9.571 4.909 -5.482 1.00 0.61 C ATOM 875 C SER A 59 -9.270 5.466 -4.104 1.00 0.56 C ATOM 876 O SER A 59 -10.171 5.530 -3.255 1.00 0.63 O ATOM 877 CB SER A 59 -10.358 5.941 -6.310 1.00 0.84 C ATOM 878 OG SER A 59 -10.815 5.374 -7.545 1.00 1.59 O ATOM 0 H SER A 59 -10.920 3.708 -4.454 1.00 0.51 H new ATOM 0 HA SER A 59 -8.650 4.688 -6.022 1.00 0.61 H new ATOM 0 HB2 SER A 59 -11.211 6.300 -5.734 1.00 0.84 H new ATOM 0 HB3 SER A 59 -9.726 6.805 -6.515 1.00 0.84 H new ATOM 0 HG SER A 59 -11.313 6.050 -8.051 1.00 1.59 H new ATOM 884 N ILE A 60 -8.047 5.806 -3.859 1.00 0.50 N ATOM 885 CA ILE A 60 -7.671 6.381 -2.592 1.00 0.48 C ATOM 886 C ILE A 60 -7.733 7.901 -2.716 1.00 0.53 C ATOM 887 O ILE A 60 -6.996 8.486 -3.501 1.00 0.63 O ATOM 888 CB ILE A 60 -6.247 5.934 -2.151 1.00 0.48 C ATOM 889 CG1 ILE A 60 -6.139 4.393 -2.089 1.00 0.64 C ATOM 890 CG2 ILE A 60 -5.879 6.538 -0.797 1.00 0.53 C ATOM 891 CD1 ILE A 60 -7.112 3.728 -1.128 1.00 0.75 C ATOM 0 H ILE A 60 -7.279 5.697 -4.521 1.00 0.50 H new ATOM 0 HA ILE A 60 -8.364 6.031 -1.827 1.00 0.48 H new ATOM 0 HB ILE A 60 -5.544 6.300 -2.899 1.00 0.48 H new ATOM 0 HG12 ILE A 60 -6.303 3.990 -3.088 1.00 0.64 H new ATOM 0 HG13 ILE A 60 -5.123 4.125 -1.800 1.00 0.64 H new ATOM 0 HG21 ILE A 60 -4.879 6.210 -0.512 1.00 0.53 H new ATOM 0 HG22 ILE A 60 -5.898 7.626 -0.867 1.00 0.53 H new ATOM 0 HG23 ILE A 60 -6.597 6.210 -0.045 1.00 0.53 H new ATOM 0 HD11 ILE A 60 -6.965 2.648 -1.150 1.00 0.75 H new ATOM 0 HD12 ILE A 60 -6.936 4.098 -0.118 1.00 0.75 H new ATOM 0 HD13 ILE A 60 -8.134 3.961 -1.426 1.00 0.75 H new ATOM 903 N PRO A 61 -8.649 8.549 -1.982 1.00 0.65 N ATOM 904 CA PRO A 61 -8.828 10.003 -2.042 1.00 0.77 C ATOM 905 C PRO A 61 -7.561 10.773 -1.653 1.00 0.65 C ATOM 906 O PRO A 61 -6.837 10.381 -0.724 1.00 0.57 O ATOM 907 CB PRO A 61 -9.951 10.268 -1.034 1.00 0.97 C ATOM 908 CG PRO A 61 -10.650 8.964 -0.901 1.00 1.08 C ATOM 909 CD PRO A 61 -9.596 7.921 -1.050 1.00 0.83 C ATOM 0 HA PRO A 61 -9.057 10.339 -3.053 1.00 0.77 H new ATOM 0 HB2 PRO A 61 -9.553 10.604 -0.076 1.00 0.97 H new ATOM 0 HB3 PRO A 61 -10.627 11.046 -1.389 1.00 0.97 H new ATOM 0 HG2 PRO A 61 -11.146 8.883 0.066 1.00 1.08 H new ATOM 0 HG3 PRO A 61 -11.420 8.854 -1.664 1.00 1.08 H new ATOM 0 HD2 PRO A 61 -9.126 7.681 -0.096 1.00 0.83 H new ATOM 0 HD3 PRO A 61 -10.000 6.991 -1.449 1.00 0.83 H new ATOM 917 N ASP A 62 -7.346 11.884 -2.346 1.00 0.74 N ATOM 918 CA ASP A 62 -6.152 12.763 -2.206 1.00 0.73 C ATOM 919 C ASP A 62 -5.842 13.101 -0.753 1.00 0.62 C ATOM 920 O ASP A 62 -4.714 12.921 -0.286 1.00 0.64 O ATOM 921 CB ASP A 62 -6.363 14.076 -2.967 1.00 0.93 C ATOM 922 CG ASP A 62 -6.518 13.913 -4.458 1.00 1.44 C ATOM 923 OD1 ASP A 62 -7.626 13.538 -4.916 1.00 1.92 O ATOM 924 OD2 ASP A 62 -5.559 14.219 -5.198 1.00 2.07 O ATOM 0 H ASP A 62 -8.006 12.224 -3.046 1.00 0.74 H new ATOM 0 HA ASP A 62 -5.312 12.205 -2.620 1.00 0.73 H new ATOM 0 HB2 ASP A 62 -7.251 14.571 -2.574 1.00 0.93 H new ATOM 0 HB3 ASP A 62 -5.517 14.735 -2.772 1.00 0.93 H new ATOM 929 N ASP A 63 -6.842 13.600 -0.053 1.00 0.63 N ATOM 930 CA ASP A 63 -6.713 14.001 1.359 1.00 0.61 C ATOM 931 C ASP A 63 -6.476 12.797 2.239 1.00 0.59 C ATOM 932 O ASP A 63 -5.627 12.803 3.129 1.00 0.64 O ATOM 933 CB ASP A 63 -7.999 14.669 1.859 1.00 0.77 C ATOM 934 CG ASP A 63 -8.415 15.892 1.076 1.00 1.36 C ATOM 935 OD1 ASP A 63 -8.909 15.739 -0.064 1.00 2.00 O ATOM 936 OD2 ASP A 63 -8.216 17.030 1.594 1.00 2.10 O ATOM 0 H ASP A 63 -7.776 13.744 -0.437 1.00 0.63 H new ATOM 0 HA ASP A 63 -5.873 14.693 1.413 1.00 0.61 H new ATOM 0 HB2 ASP A 63 -8.808 13.940 1.827 1.00 0.77 H new ATOM 0 HB3 ASP A 63 -7.865 14.950 2.904 1.00 0.77 H new ATOM 941 N VAL A 64 -7.215 11.753 1.956 1.00 0.62 N ATOM 942 CA VAL A 64 -7.242 10.562 2.778 1.00 0.69 C ATOM 943 C VAL A 64 -5.952 9.733 2.639 1.00 0.67 C ATOM 944 O VAL A 64 -5.649 8.876 3.469 1.00 0.78 O ATOM 945 CB VAL A 64 -8.519 9.722 2.504 1.00 0.82 C ATOM 946 CG1 VAL A 64 -8.642 8.558 3.458 1.00 0.98 C ATOM 947 CG2 VAL A 64 -9.753 10.603 2.597 1.00 0.90 C ATOM 0 H VAL A 64 -7.823 11.703 1.139 1.00 0.62 H new ATOM 0 HA VAL A 64 -7.285 10.882 3.819 1.00 0.69 H new ATOM 0 HB VAL A 64 -8.436 9.316 1.496 1.00 0.82 H new ATOM 0 HG11 VAL A 64 -9.549 7.997 3.232 1.00 0.98 H new ATOM 0 HG12 VAL A 64 -7.775 7.906 3.350 1.00 0.98 H new ATOM 0 HG13 VAL A 64 -8.691 8.930 4.481 1.00 0.98 H new ATOM 0 HG21 VAL A 64 -10.643 10.004 2.403 1.00 0.90 H new ATOM 0 HG22 VAL A 64 -9.817 11.035 3.596 1.00 0.90 H new ATOM 0 HG23 VAL A 64 -9.686 11.402 1.859 1.00 0.90 H new ATOM 957 N ALA A 65 -5.176 10.029 1.607 1.00 0.61 N ATOM 958 CA ALA A 65 -3.887 9.387 1.401 1.00 0.67 C ATOM 959 C ALA A 65 -2.895 9.858 2.478 1.00 0.64 C ATOM 960 O ALA A 65 -2.007 9.117 2.898 1.00 0.74 O ATOM 961 CB ALA A 65 -3.365 9.690 0.000 1.00 0.77 C ATOM 0 H ALA A 65 -5.420 10.716 0.894 1.00 0.61 H new ATOM 0 HA ALA A 65 -4.002 8.307 1.488 1.00 0.67 H new ATOM 0 HB1 ALA A 65 -2.400 9.204 -0.142 1.00 0.77 H new ATOM 0 HB2 ALA A 65 -4.072 9.316 -0.740 1.00 0.77 H new ATOM 0 HB3 ALA A 65 -3.250 10.767 -0.120 1.00 0.77 H new ATOM 967 N GLY A 66 -3.116 11.065 2.991 1.00 0.58 N ATOM 968 CA GLY A 66 -2.240 11.625 4.004 1.00 0.66 C ATOM 969 C GLY A 66 -2.649 11.205 5.401 1.00 0.68 C ATOM 970 O GLY A 66 -2.662 12.014 6.345 1.00 0.86 O ATOM 0 H GLY A 66 -3.892 11.669 2.720 1.00 0.58 H new ATOM 0 HA2 GLY A 66 -1.215 11.305 3.814 1.00 0.66 H new ATOM 0 HA3 GLY A 66 -2.253 12.713 3.934 1.00 0.66 H new ATOM 974 N ARG A 67 -3.018 9.948 5.536 1.00 0.64 N ATOM 975 CA ARG A 67 -3.423 9.386 6.810 1.00 0.79 C ATOM 976 C ARG A 67 -2.606 8.156 7.120 1.00 0.77 C ATOM 977 O ARG A 67 -2.795 7.513 8.143 1.00 0.95 O ATOM 978 CB ARG A 67 -4.930 9.034 6.800 1.00 0.94 C ATOM 979 CG ARG A 67 -5.857 10.213 6.537 1.00 1.12 C ATOM 980 CD ARG A 67 -5.668 11.294 7.580 1.00 1.40 C ATOM 981 NE ARG A 67 -6.460 12.494 7.320 1.00 1.89 N ATOM 982 CZ ARG A 67 -5.942 13.735 7.244 1.00 2.51 C ATOM 983 NH1 ARG A 67 -4.616 13.913 7.156 1.00 2.93 N ATOM 984 NH2 ARG A 67 -6.732 14.780 7.204 1.00 3.22 N ATOM 0 H ARG A 67 -3.046 9.284 4.762 1.00 0.64 H new ATOM 0 HA ARG A 67 -3.249 10.133 7.585 1.00 0.79 H new ATOM 0 HB2 ARG A 67 -5.107 8.274 6.039 1.00 0.94 H new ATOM 0 HB3 ARG A 67 -5.192 8.591 7.761 1.00 0.94 H new ATOM 0 HG2 ARG A 67 -5.660 10.621 5.545 1.00 1.12 H new ATOM 0 HG3 ARG A 67 -6.893 9.874 6.543 1.00 1.12 H new ATOM 0 HD2 ARG A 67 -5.936 10.896 8.559 1.00 1.40 H new ATOM 0 HD3 ARG A 67 -4.613 11.566 7.624 1.00 1.40 H new ATOM 0 HE ARG A 67 -7.466 12.385 7.188 1.00 1.89 H new ATOM 0 HH11 ARG A 67 -3.993 13.106 7.146 1.00 2.93 H new ATOM 0 HH12 ARG A 67 -4.231 14.856 7.099 1.00 2.93 H new ATOM 0 HH21 ARG A 67 -7.744 14.656 7.230 1.00 3.22 H new ATOM 0 HH22 ARG A 67 -6.335 15.718 7.146 1.00 3.22 H new ATOM 998 N VAL A 68 -1.691 7.833 6.234 1.00 0.62 N ATOM 999 CA VAL A 68 -0.876 6.657 6.417 1.00 0.66 C ATOM 1000 C VAL A 68 0.536 7.034 6.894 1.00 0.67 C ATOM 1001 O VAL A 68 1.306 7.701 6.193 1.00 1.00 O ATOM 1002 CB VAL A 68 -0.814 5.769 5.119 1.00 0.68 C ATOM 1003 CG1 VAL A 68 -2.189 5.220 4.785 1.00 0.77 C ATOM 1004 CG2 VAL A 68 -0.255 6.529 3.916 1.00 0.64 C ATOM 0 H VAL A 68 -1.495 8.365 5.386 1.00 0.62 H new ATOM 0 HA VAL A 68 -1.351 6.057 7.193 1.00 0.66 H new ATOM 0 HB VAL A 68 -0.132 4.946 5.333 1.00 0.68 H new ATOM 0 HG11 VAL A 68 -2.128 4.608 3.885 1.00 0.77 H new ATOM 0 HG12 VAL A 68 -2.549 4.611 5.614 1.00 0.77 H new ATOM 0 HG13 VAL A 68 -2.879 6.046 4.616 1.00 0.77 H new ATOM 0 HG21 VAL A 68 -0.234 5.871 3.048 1.00 0.64 H new ATOM 0 HG22 VAL A 68 -0.889 7.390 3.703 1.00 0.64 H new ATOM 0 HG23 VAL A 68 0.757 6.869 4.138 1.00 0.64 H new ATOM 1014 N ASP A 69 0.817 6.709 8.118 1.00 0.54 N ATOM 1015 CA ASP A 69 2.145 6.891 8.701 1.00 0.64 C ATOM 1016 C ASP A 69 2.896 5.593 8.531 1.00 0.50 C ATOM 1017 O ASP A 69 4.111 5.566 8.284 1.00 0.54 O ATOM 1018 CB ASP A 69 2.006 7.257 10.195 1.00 0.99 C ATOM 1019 CG ASP A 69 3.310 7.291 10.991 1.00 1.11 C ATOM 1020 OD1 ASP A 69 4.115 8.257 10.834 1.00 1.37 O ATOM 1021 OD2 ASP A 69 3.481 6.427 11.878 1.00 1.84 O ATOM 0 H ASP A 69 0.136 6.305 8.761 1.00 0.54 H new ATOM 0 HA ASP A 69 2.686 7.699 8.208 1.00 0.64 H new ATOM 0 HB2 ASP A 69 1.531 8.235 10.268 1.00 0.99 H new ATOM 0 HB3 ASP A 69 1.333 6.540 10.665 1.00 0.99 H new ATOM 1026 N THR A 70 2.138 4.519 8.587 1.00 0.43 N ATOM 1027 CA THR A 70 2.658 3.197 8.459 1.00 0.37 C ATOM 1028 C THR A 70 1.808 2.373 7.469 1.00 0.33 C ATOM 1029 O THR A 70 0.623 2.673 7.254 1.00 0.34 O ATOM 1030 CB THR A 70 2.637 2.508 9.835 1.00 0.42 C ATOM 1031 OG1 THR A 70 1.325 2.642 10.405 1.00 0.51 O ATOM 1032 CG2 THR A 70 3.675 3.095 10.784 1.00 0.44 C ATOM 0 H THR A 70 1.128 4.553 8.725 1.00 0.43 H new ATOM 0 HA THR A 70 3.679 3.257 8.083 1.00 0.37 H new ATOM 0 HB THR A 70 2.885 1.456 9.693 1.00 0.42 H new ATOM 0 HG1 THR A 70 1.282 3.464 10.937 1.00 0.51 H new ATOM 0 HG21 THR A 70 3.625 2.579 11.743 1.00 0.44 H new ATOM 0 HG22 THR A 70 4.670 2.971 10.357 1.00 0.44 H new ATOM 0 HG23 THR A 70 3.474 4.156 10.932 1.00 0.44 H new ATOM 1040 N PRO A 71 2.406 1.328 6.826 1.00 0.32 N ATOM 1041 CA PRO A 71 1.693 0.384 5.929 1.00 0.31 C ATOM 1042 C PRO A 71 0.538 -0.324 6.624 1.00 0.29 C ATOM 1043 O PRO A 71 -0.353 -0.857 5.974 1.00 0.33 O ATOM 1044 CB PRO A 71 2.773 -0.630 5.567 1.00 0.34 C ATOM 1045 CG PRO A 71 4.011 0.165 5.629 1.00 0.38 C ATOM 1046 CD PRO A 71 3.846 1.037 6.839 1.00 0.36 C ATOM 0 HA PRO A 71 1.248 0.896 5.076 1.00 0.31 H new ATOM 0 HB2 PRO A 71 2.794 -1.464 6.268 1.00 0.34 H new ATOM 0 HB3 PRO A 71 2.614 -1.052 4.575 1.00 0.34 H new ATOM 0 HG2 PRO A 71 4.888 -0.475 5.720 1.00 0.38 H new ATOM 0 HG3 PRO A 71 4.144 0.762 4.726 1.00 0.38 H new ATOM 0 HD2 PRO A 71 4.149 0.525 7.753 1.00 0.36 H new ATOM 0 HD3 PRO A 71 4.444 1.945 6.769 1.00 0.36 H new ATOM 1054 N ARG A 72 0.578 -0.329 7.955 1.00 0.30 N ATOM 1055 CA ARG A 72 -0.499 -0.865 8.786 1.00 0.34 C ATOM 1056 C ARG A 72 -1.797 -0.151 8.413 1.00 0.36 C ATOM 1057 O ARG A 72 -2.786 -0.766 8.055 1.00 0.43 O ATOM 1058 CB ARG A 72 -0.177 -0.576 10.264 1.00 0.41 C ATOM 1059 CG ARG A 72 -1.247 -1.002 11.264 1.00 0.54 C ATOM 1060 CD ARG A 72 -0.938 -0.440 12.651 1.00 0.69 C ATOM 1061 NE ARG A 72 -0.955 1.042 12.648 1.00 0.75 N ATOM 1062 CZ ARG A 72 0.032 1.839 13.123 1.00 0.98 C ATOM 1063 NH1 ARG A 72 1.143 1.300 13.624 1.00 1.38 N ATOM 1064 NH2 ARG A 72 -0.085 3.171 13.064 1.00 1.16 N ATOM 0 H ARG A 72 1.363 0.041 8.491 1.00 0.30 H new ATOM 0 HA ARG A 72 -0.600 -1.939 8.631 1.00 0.34 H new ATOM 0 HB2 ARG A 72 0.756 -1.079 10.520 1.00 0.41 H new ATOM 0 HB3 ARG A 72 -0.004 0.494 10.378 1.00 0.41 H new ATOM 0 HG2 ARG A 72 -2.224 -0.650 10.932 1.00 0.54 H new ATOM 0 HG3 ARG A 72 -1.298 -2.090 11.309 1.00 0.54 H new ATOM 0 HD2 ARG A 72 -1.670 -0.813 13.368 1.00 0.69 H new ATOM 0 HD3 ARG A 72 0.039 -0.794 12.980 1.00 0.69 H new ATOM 0 HE ARG A 72 -1.778 1.500 12.256 1.00 0.75 H new ATOM 0 HH11 ARG A 72 1.251 0.286 13.650 1.00 1.38 H new ATOM 0 HH12 ARG A 72 1.885 1.901 13.981 1.00 1.38 H new ATOM 0 HH21 ARG A 72 -0.921 3.592 12.659 1.00 1.16 H new ATOM 0 HH22 ARG A 72 0.662 3.765 13.424 1.00 1.16 H new ATOM 1078 N GLU A 73 -1.710 1.158 8.407 1.00 0.37 N ATOM 1079 CA GLU A 73 -2.841 2.037 8.165 1.00 0.42 C ATOM 1080 C GLU A 73 -3.212 2.034 6.696 1.00 0.40 C ATOM 1081 O GLU A 73 -4.342 2.323 6.333 1.00 0.44 O ATOM 1082 CB GLU A 73 -2.466 3.429 8.641 1.00 0.50 C ATOM 1083 CG GLU A 73 -2.028 3.403 10.090 1.00 0.63 C ATOM 1084 CD GLU A 73 -1.294 4.631 10.522 1.00 0.74 C ATOM 1085 OE1 GLU A 73 -0.391 5.084 9.780 1.00 0.69 O ATOM 1086 OE2 GLU A 73 -1.698 5.231 11.547 1.00 1.33 O ATOM 0 H GLU A 73 -0.836 1.657 8.573 1.00 0.37 H new ATOM 0 HA GLU A 73 -3.716 1.690 8.714 1.00 0.42 H new ATOM 0 HB2 GLU A 73 -1.662 3.826 8.021 1.00 0.50 H new ATOM 0 HB3 GLU A 73 -3.318 4.099 8.526 1.00 0.50 H new ATOM 0 HG2 GLU A 73 -2.906 3.275 10.723 1.00 0.63 H new ATOM 0 HG3 GLU A 73 -1.390 2.534 10.251 1.00 0.63 H new ATOM 1093 N LEU A 74 -2.243 1.689 5.860 1.00 0.40 N ATOM 1094 CA LEU A 74 -2.455 1.558 4.421 1.00 0.43 C ATOM 1095 C LEU A 74 -3.436 0.391 4.210 1.00 0.41 C ATOM 1096 O LEU A 74 -4.390 0.489 3.426 1.00 0.42 O ATOM 1097 CB LEU A 74 -1.086 1.278 3.728 1.00 0.44 C ATOM 1098 CG LEU A 74 -0.943 1.542 2.211 1.00 0.50 C ATOM 1099 CD1 LEU A 74 0.470 1.229 1.772 1.00 1.04 C ATOM 1100 CD2 LEU A 74 -1.924 0.739 1.385 1.00 1.10 C ATOM 0 H LEU A 74 -1.288 1.492 6.157 1.00 0.40 H new ATOM 0 HA LEU A 74 -2.869 2.468 3.987 1.00 0.43 H new ATOM 0 HB2 LEU A 74 -0.331 1.876 4.238 1.00 0.44 H new ATOM 0 HB3 LEU A 74 -0.836 0.232 3.904 1.00 0.44 H new ATOM 0 HG LEU A 74 -1.167 2.595 2.043 1.00 0.50 H new ATOM 0 HD11 LEU A 74 0.569 1.416 0.703 1.00 1.04 H new ATOM 0 HD12 LEU A 74 1.169 1.863 2.317 1.00 1.04 H new ATOM 0 HD13 LEU A 74 0.692 0.182 1.979 1.00 1.04 H new ATOM 0 HD21 LEU A 74 -1.779 0.963 0.328 1.00 1.10 H new ATOM 0 HD22 LEU A 74 -1.759 -0.325 1.556 1.00 1.10 H new ATOM 0 HD23 LEU A 74 -2.942 0.999 1.675 1.00 1.10 H new ATOM 1112 N LEU A 75 -3.211 -0.685 4.959 1.00 0.41 N ATOM 1113 CA LEU A 75 -4.049 -1.873 4.899 1.00 0.41 C ATOM 1114 C LEU A 75 -5.447 -1.516 5.403 1.00 0.39 C ATOM 1115 O LEU A 75 -6.445 -1.725 4.693 1.00 0.37 O ATOM 1116 CB LEU A 75 -3.447 -2.990 5.771 1.00 0.46 C ATOM 1117 CG LEU A 75 -4.104 -4.363 5.664 1.00 0.48 C ATOM 1118 CD1 LEU A 75 -3.829 -5.003 4.306 1.00 0.51 C ATOM 1119 CD2 LEU A 75 -3.636 -5.262 6.794 1.00 0.54 C ATOM 0 H LEU A 75 -2.441 -0.755 5.624 1.00 0.41 H new ATOM 0 HA LEU A 75 -4.106 -2.229 3.870 1.00 0.41 H new ATOM 0 HB2 LEU A 75 -2.393 -3.095 5.513 1.00 0.46 H new ATOM 0 HB3 LEU A 75 -3.490 -2.671 6.812 1.00 0.46 H new ATOM 0 HG LEU A 75 -5.182 -4.232 5.752 1.00 0.48 H new ATOM 0 HD11 LEU A 75 -4.310 -5.980 4.260 1.00 0.51 H new ATOM 0 HD12 LEU A 75 -4.226 -4.366 3.516 1.00 0.51 H new ATOM 0 HD13 LEU A 75 -2.754 -5.121 4.170 1.00 0.51 H new ATOM 0 HD21 LEU A 75 -4.113 -6.238 6.704 1.00 0.54 H new ATOM 0 HD22 LEU A 75 -2.554 -5.381 6.740 1.00 0.54 H new ATOM 0 HD23 LEU A 75 -3.904 -4.814 7.751 1.00 0.54 H new ATOM 1131 N ASP A 76 -5.493 -0.927 6.615 1.00 0.44 N ATOM 1132 CA ASP A 76 -6.748 -0.455 7.249 1.00 0.48 C ATOM 1133 C ASP A 76 -7.584 0.361 6.292 1.00 0.40 C ATOM 1134 O ASP A 76 -8.773 0.097 6.111 1.00 0.44 O ATOM 1135 CB ASP A 76 -6.475 0.432 8.484 1.00 0.66 C ATOM 1136 CG ASP A 76 -6.183 -0.291 9.783 1.00 1.06 C ATOM 1137 OD1 ASP A 76 -5.121 -0.952 9.871 1.00 1.89 O ATOM 1138 OD2 ASP A 76 -7.027 -0.294 10.692 1.00 1.08 O ATOM 0 H ASP A 76 -4.663 -0.764 7.185 1.00 0.44 H new ATOM 0 HA ASP A 76 -7.281 -1.359 7.546 1.00 0.48 H new ATOM 0 HB2 ASP A 76 -5.630 1.082 8.257 1.00 0.66 H new ATOM 0 HB3 ASP A 76 -7.340 1.077 8.639 1.00 0.66 H new ATOM 1143 N LEU A 77 -6.950 1.348 5.681 1.00 0.37 N ATOM 1144 CA LEU A 77 -7.598 2.280 4.784 1.00 0.38 C ATOM 1145 C LEU A 77 -8.269 1.570 3.604 1.00 0.33 C ATOM 1146 O LEU A 77 -9.431 1.829 3.301 1.00 0.34 O ATOM 1147 CB LEU A 77 -6.581 3.318 4.288 1.00 0.46 C ATOM 1148 CG LEU A 77 -7.124 4.446 3.426 1.00 0.57 C ATOM 1149 CD1 LEU A 77 -8.173 5.213 4.189 1.00 1.37 C ATOM 1150 CD2 LEU A 77 -5.996 5.369 2.985 1.00 1.24 C ATOM 0 H LEU A 77 -5.952 1.524 5.799 1.00 0.37 H new ATOM 0 HA LEU A 77 -8.387 2.787 5.340 1.00 0.38 H new ATOM 0 HB2 LEU A 77 -6.093 3.759 5.157 1.00 0.46 H new ATOM 0 HB3 LEU A 77 -5.811 2.796 3.720 1.00 0.46 H new ATOM 0 HG LEU A 77 -7.582 4.021 2.533 1.00 0.57 H new ATOM 0 HD11 LEU A 77 -8.559 6.020 3.566 1.00 1.37 H new ATOM 0 HD12 LEU A 77 -8.989 4.543 4.460 1.00 1.37 H new ATOM 0 HD13 LEU A 77 -7.732 5.632 5.093 1.00 1.37 H new ATOM 0 HD21 LEU A 77 -6.402 6.171 2.369 1.00 1.24 H new ATOM 0 HD22 LEU A 77 -5.511 5.796 3.863 1.00 1.24 H new ATOM 0 HD23 LEU A 77 -5.266 4.802 2.407 1.00 1.24 H new ATOM 1162 N ILE A 78 -7.569 0.645 2.986 1.00 0.31 N ATOM 1163 CA ILE A 78 -8.096 -0.015 1.824 1.00 0.32 C ATOM 1164 C ILE A 78 -9.154 -1.039 2.208 1.00 0.29 C ATOM 1165 O ILE A 78 -10.218 -1.106 1.577 1.00 0.33 O ATOM 1166 CB ILE A 78 -6.981 -0.632 0.931 1.00 0.39 C ATOM 1167 CG1 ILE A 78 -6.057 0.490 0.431 1.00 0.53 C ATOM 1168 CG2 ILE A 78 -7.582 -1.399 -0.247 1.00 0.44 C ATOM 1169 CD1 ILE A 78 -5.004 0.052 -0.561 1.00 0.63 C ATOM 0 H ILE A 78 -6.639 0.338 3.270 1.00 0.31 H new ATOM 0 HA ILE A 78 -8.581 0.748 1.215 1.00 0.32 H new ATOM 0 HB ILE A 78 -6.404 -1.341 1.524 1.00 0.39 H new ATOM 0 HG12 ILE A 78 -6.668 1.266 -0.029 1.00 0.53 H new ATOM 0 HG13 ILE A 78 -5.561 0.942 1.290 1.00 0.53 H new ATOM 0 HG21 ILE A 78 -6.780 -1.820 -0.854 1.00 0.44 H new ATOM 0 HG22 ILE A 78 -8.214 -2.204 0.128 1.00 0.44 H new ATOM 0 HG23 ILE A 78 -8.181 -0.721 -0.855 1.00 0.44 H new ATOM 0 HD11 ILE A 78 -4.402 0.911 -0.855 1.00 0.63 H new ATOM 0 HD12 ILE A 78 -4.363 -0.701 -0.102 1.00 0.63 H new ATOM 0 HD13 ILE A 78 -5.487 -0.371 -1.442 1.00 0.63 H new ATOM 1181 N ASN A 79 -8.891 -1.795 3.266 1.00 0.30 N ATOM 1182 CA ASN A 79 -9.847 -2.787 3.754 1.00 0.33 C ATOM 1183 C ASN A 79 -11.141 -2.109 4.187 1.00 0.37 C ATOM 1184 O ASN A 79 -12.242 -2.611 3.929 1.00 0.46 O ATOM 1185 CB ASN A 79 -9.289 -3.608 4.931 1.00 0.42 C ATOM 1186 CG ASN A 79 -8.092 -4.498 4.603 1.00 0.53 C ATOM 1187 OD1 ASN A 79 -7.275 -4.771 5.455 1.00 1.21 O ATOM 1188 ND2 ASN A 79 -7.981 -4.952 3.380 1.00 0.55 N ATOM 0 H ASN A 79 -8.026 -1.742 3.804 1.00 0.30 H new ATOM 0 HA ASN A 79 -10.041 -3.470 2.927 1.00 0.33 H new ATOM 0 HB2 ASN A 79 -9.001 -2.921 5.727 1.00 0.42 H new ATOM 0 HB3 ASN A 79 -10.089 -4.235 5.325 1.00 0.42 H new ATOM 0 HD21 ASN A 79 -7.194 -5.549 3.127 1.00 0.55 H new ATOM 0 HD22 ASN A 79 -8.682 -4.708 2.680 1.00 0.55 H new ATOM 1195 N GLY A 80 -11.000 -0.966 4.824 1.00 0.37 N ATOM 1196 CA GLY A 80 -12.138 -0.209 5.276 1.00 0.46 C ATOM 1197 C GLY A 80 -12.924 0.356 4.118 1.00 0.47 C ATOM 1198 O GLY A 80 -14.150 0.260 4.104 1.00 0.57 O ATOM 0 H GLY A 80 -10.098 -0.541 5.040 1.00 0.37 H new ATOM 0 HA2 GLY A 80 -12.784 -0.847 5.878 1.00 0.46 H new ATOM 0 HA3 GLY A 80 -11.803 0.604 5.920 1.00 0.46 H new ATOM 1202 N ALA A 81 -12.217 0.895 3.118 1.00 0.43 N ATOM 1203 CA ALA A 81 -12.858 1.473 1.962 1.00 0.49 C ATOM 1204 C ALA A 81 -13.611 0.410 1.175 1.00 0.54 C ATOM 1205 O ALA A 81 -14.666 0.680 0.620 1.00 0.68 O ATOM 1206 CB ALA A 81 -11.839 2.185 1.094 1.00 0.49 C ATOM 0 H ALA A 81 -11.198 0.936 3.099 1.00 0.43 H new ATOM 0 HA ALA A 81 -13.586 2.210 2.300 1.00 0.49 H new ATOM 0 HB1 ALA A 81 -12.338 2.616 0.226 1.00 0.49 H new ATOM 0 HB2 ALA A 81 -11.362 2.979 1.669 1.00 0.49 H new ATOM 0 HB3 ALA A 81 -11.083 1.473 0.762 1.00 0.49 H new ATOM 1212 N LEU A 82 -13.075 -0.803 1.158 1.00 0.48 N ATOM 1213 CA LEU A 82 -13.728 -1.932 0.498 1.00 0.57 C ATOM 1214 C LEU A 82 -15.084 -2.218 1.128 1.00 0.70 C ATOM 1215 O LEU A 82 -16.048 -2.497 0.430 1.00 0.87 O ATOM 1216 CB LEU A 82 -12.850 -3.197 0.542 1.00 0.54 C ATOM 1217 CG LEU A 82 -11.600 -3.220 -0.337 1.00 0.55 C ATOM 1218 CD1 LEU A 82 -10.792 -4.478 -0.052 1.00 0.61 C ATOM 1219 CD2 LEU A 82 -11.987 -3.199 -1.801 1.00 0.63 C ATOM 0 H LEU A 82 -12.183 -1.034 1.596 1.00 0.48 H new ATOM 0 HA LEU A 82 -13.875 -1.656 -0.546 1.00 0.57 H new ATOM 0 HB2 LEU A 82 -12.538 -3.354 1.575 1.00 0.54 H new ATOM 0 HB3 LEU A 82 -13.472 -4.048 0.264 1.00 0.54 H new ATOM 0 HG LEU A 82 -11.000 -2.338 -0.111 1.00 0.55 H new ATOM 0 HD11 LEU A 82 -9.902 -4.489 -0.681 1.00 0.61 H new ATOM 0 HD12 LEU A 82 -10.495 -4.490 0.997 1.00 0.61 H new ATOM 0 HD13 LEU A 82 -11.399 -5.357 -0.267 1.00 0.61 H new ATOM 0 HD21 LEU A 82 -11.087 -3.216 -2.416 1.00 0.63 H new ATOM 0 HD22 LEU A 82 -12.598 -4.073 -2.028 1.00 0.63 H new ATOM 0 HD23 LEU A 82 -12.555 -2.294 -2.014 1.00 0.63 H new ATOM 1231 N ALA A 83 -15.168 -2.079 2.440 1.00 0.69 N ATOM 1232 CA ALA A 83 -16.404 -2.350 3.143 1.00 0.87 C ATOM 1233 C ALA A 83 -17.386 -1.200 3.026 1.00 1.01 C ATOM 1234 O ALA A 83 -18.561 -1.362 3.299 1.00 1.25 O ATOM 1235 CB ALA A 83 -16.156 -2.708 4.589 1.00 0.90 C ATOM 0 H ALA A 83 -14.396 -1.781 3.036 1.00 0.69 H new ATOM 0 HA ALA A 83 -16.857 -3.216 2.660 1.00 0.87 H new ATOM 0 HB1 ALA A 83 -17.107 -2.904 5.084 1.00 0.90 H new ATOM 0 HB2 ALA A 83 -15.529 -3.598 4.641 1.00 0.90 H new ATOM 0 HB3 ALA A 83 -15.652 -1.880 5.088 1.00 0.90 H new ATOM 1241 N GLU A 84 -16.921 -0.029 2.601 1.00 0.95 N ATOM 1242 CA GLU A 84 -17.840 1.088 2.393 1.00 1.11 C ATOM 1243 C GLU A 84 -18.564 0.925 1.061 1.00 1.18 C ATOM 1244 O GLU A 84 -19.548 1.618 0.773 1.00 1.36 O ATOM 1245 CB GLU A 84 -17.149 2.458 2.485 1.00 1.15 C ATOM 1246 CG GLU A 84 -16.560 2.759 3.856 1.00 1.57 C ATOM 1247 CD GLU A 84 -16.261 4.229 4.062 1.00 1.76 C ATOM 1248 OE1 GLU A 84 -15.141 4.664 3.699 1.00 1.86 O ATOM 1249 OE2 GLU A 84 -17.121 4.981 4.571 1.00 2.49 O ATOM 0 H GLU A 84 -15.941 0.170 2.398 1.00 0.95 H new ATOM 0 HA GLU A 84 -18.569 1.064 3.203 1.00 1.11 H new ATOM 0 HB2 GLU A 84 -16.354 2.504 1.740 1.00 1.15 H new ATOM 0 HB3 GLU A 84 -17.869 3.236 2.231 1.00 1.15 H new ATOM 0 HG2 GLU A 84 -17.256 2.424 4.626 1.00 1.57 H new ATOM 0 HG3 GLU A 84 -15.642 2.186 3.985 1.00 1.57 H new ATOM 1256 N ALA A 85 -18.071 -0.005 0.262 1.00 1.15 N ATOM 1257 CA ALA A 85 -18.690 -0.357 -0.994 1.00 1.34 C ATOM 1258 C ALA A 85 -19.556 -1.594 -0.793 1.00 1.47 C ATOM 1259 O ALA A 85 -20.279 -2.028 -1.705 1.00 1.86 O ATOM 1260 CB ALA A 85 -17.627 -0.623 -2.054 1.00 1.37 C ATOM 0 H ALA A 85 -17.226 -0.537 0.471 1.00 1.15 H new ATOM 0 HA ALA A 85 -19.311 0.471 -1.336 1.00 1.34 H new ATOM 0 HB1 ALA A 85 -18.110 -0.887 -2.995 1.00 1.37 H new ATOM 0 HB2 ALA A 85 -17.022 0.273 -2.195 1.00 1.37 H new ATOM 0 HB3 ALA A 85 -16.988 -1.445 -1.731 1.00 1.37 H new ATOM 1266 N ALA A 86 -19.495 -2.141 0.414 1.00 1.53 N ATOM 1267 CA ALA A 86 -20.225 -3.322 0.769 1.00 1.70 C ATOM 1268 C ALA A 86 -21.480 -2.933 1.542 1.00 2.36 C ATOM 1269 O ALA A 86 -22.492 -2.546 0.901 1.00 2.86 O ATOM 1270 CB ALA A 86 -19.340 -4.262 1.589 1.00 2.39 C ATOM 1271 OXT ALA A 86 -21.471 -2.981 2.780 1.00 3.03 O ATOM 0 H ALA A 86 -18.928 -1.763 1.173 1.00 1.53 H new ATOM 0 HA ALA A 86 -20.526 -3.850 -0.136 1.00 1.70 H new ATOM 0 HB1 ALA A 86 -19.905 -5.156 1.853 1.00 2.39 H new ATOM 0 HB2 ALA A 86 -18.467 -4.545 1.001 1.00 2.39 H new ATOM 0 HB3 ALA A 86 -19.016 -3.756 2.498 1.00 2.39 H new TER 1277 ALA A 86 HETATM 1278 P24 SXR A 101 5.303 12.535 -4.405 1.00 1.19 P HETATM 1279 O26 SXR A 101 6.219 12.930 -5.566 1.00 1.72 O HETATM 1280 O23 SXR A 101 5.023 13.623 -3.308 1.00 1.83 O HETATM 1281 O27 SXR A 101 3.910 12.144 -5.020 1.00 1.31 O HETATM 1282 C28 SXR A 101 3.820 11.113 -6.090 1.00 1.24 C HETATM 1283 C29 SXR A 101 3.298 11.687 -7.430 1.00 1.82 C HETATM 1284 C30 SXR A 101 3.105 10.510 -8.361 1.00 2.42 C HETATM 1285 C31 SXR A 101 1.933 12.361 -7.183 1.00 1.85 C HETATM 1286 C32 SXR A 101 4.361 12.725 -8.054 1.00 2.74 C HETATM 1287 O33 SXR A 101 4.532 13.858 -7.194 1.00 3.00 O HETATM 1288 C34 SXR A 101 3.952 13.240 -9.443 1.00 3.44 C HETATM 1289 O35 SXR A 101 4.572 12.895 -10.457 1.00 3.88 O HETATM 1290 N36 SXR A 101 2.942 14.075 -9.469 1.00 3.90 N HETATM 1291 C37 SXR A 101 2.387 14.699 -10.673 1.00 4.60 C HETATM 1292 C38 SXR A 101 0.872 14.763 -10.598 1.00 4.73 C HETATM 1293 C39 SXR A 101 0.254 13.379 -10.572 1.00 4.02 C HETATM 1294 O40 SXR A 101 0.366 12.589 -11.539 1.00 4.42 O HETATM 1295 N41 SXR A 101 -0.404 13.091 -9.450 1.00 3.33 N HETATM 1296 C42 SXR A 101 -1.075 11.822 -9.190 1.00 2.88 C HETATM 1297 C43 SXR A 101 -2.112 11.953 -8.092 1.00 2.85 C HETATM 1298 S1 SXR A 101 -3.185 10.587 -8.140 1.00 3.15 S HETATM 1299 C11 SXR A 101 -0.956 7.317 -1.871 1.00 2.09 C HETATM 1300 C10 SXR A 101 -0.191 7.361 -0.696 1.00 2.05 C HETATM 1301 C9 SXR A 101 -0.562 6.576 0.399 1.00 1.91 C HETATM 1302 C8 SXR A 101 -1.687 5.753 0.318 1.00 2.19 C HETATM 1303 C7 SXR A 101 -2.436 5.714 -0.849 1.00 2.18 C HETATM 1304 C6 SXR A 101 -2.089 6.488 -1.957 1.00 1.95 C HETATM 1305 C5 SXR A 101 -2.920 6.420 -3.201 1.00 2.57 C HETATM 1306 C4 SXR A 101 -3.031 7.717 -3.964 1.00 2.29 C HETATM 1307 C3 SXR A 101 -2.766 7.568 -5.467 1.00 2.88 C HETATM 1308 O3 SXR A 101 -2.063 6.635 -5.899 1.00 3.69 O HETATM 1309 C2 SXR A 101 -3.357 8.566 -6.420 1.00 2.88 C HETATM 1310 C1 SXR A 101 -2.374 9.500 -7.077 1.00 2.84 C