USER MOD reduce.3.24.130724 H: found=0, std=0, add=656, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 656 hydrogens (27 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 69:sc= 2.23 USER MOD Set 1.2: A 40 TYR OH : rot 60:sc= 1.71 USER MOD Set 1.3: A 48 THR OG1 : rot -45:sc= 1.04 USER MOD Single : A 1 MET CE :methyl -161:sc= -0.0765 (180deg=-0.523) USER MOD Single : A 1 MET N :NH3+ -171:sc= 0 (180deg=-0.0983) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -5:sc= 1.13 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0286 USER MOD Single : A 21 THR OG1 : rot 14:sc= 1.21 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0239 USER MOD Single : A 27 SER OG : rot 180:sc= -0.187 USER MOD Single : A 46 MET CE :methyl -121:sc= 0 (180deg=-0.099) USER MOD Single : A 54 SER OG : rot 85:sc= 0.486 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 180:sc= 0.00856 USER MOD Single : A 79 ASN : amide:sc= -0.146 K(o=-0.15,f=-12!) USER MOD Single : A 87 PSR O33 : rot -122:sc= 0.227 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 20.220 6.623 4.253 1.00 3.26 N ATOM 2 CA MET A 1 19.597 7.611 3.384 1.00 3.05 C ATOM 3 C MET A 1 18.860 6.912 2.260 1.00 2.56 C ATOM 4 O MET A 1 19.477 6.412 1.309 1.00 2.94 O ATOM 5 CB MET A 1 20.653 8.566 2.798 1.00 3.74 C ATOM 6 CG MET A 1 21.366 9.415 3.832 1.00 4.31 C ATOM 7 SD MET A 1 20.247 10.538 4.697 1.00 5.28 S ATOM 8 CE MET A 1 19.751 11.622 3.355 1.00 5.97 C ATOM 0 H1 MET A 1 20.593 7.094 5.102 1.00 3.26 H new ATOM 0 H2 MET A 1 19.514 5.913 4.533 1.00 3.26 H new ATOM 0 H3 MET A 1 20.998 6.156 3.746 1.00 3.26 H new ATOM 0 HA MET A 1 18.892 8.195 3.975 1.00 3.05 H new ATOM 0 HB2 MET A 1 21.393 7.980 2.252 1.00 3.74 H new ATOM 0 HB3 MET A 1 20.170 9.223 2.075 1.00 3.74 H new ATOM 0 HG2 MET A 1 21.854 8.764 4.557 1.00 4.31 H new ATOM 0 HG3 MET A 1 22.150 9.994 3.344 1.00 4.31 H new ATOM 0 HE1 MET A 1 19.346 12.547 3.765 1.00 5.97 H new ATOM 0 HE2 MET A 1 20.616 11.849 2.732 1.00 5.97 H new ATOM 0 HE3 MET A 1 18.989 11.129 2.751 1.00 5.97 H new ATOM 20 N ALA A 2 17.554 6.836 2.377 1.00 2.10 N ATOM 21 CA ALA A 2 16.741 6.221 1.367 1.00 1.73 C ATOM 22 C ALA A 2 15.497 7.051 1.128 1.00 1.51 C ATOM 23 O ALA A 2 14.921 7.618 2.075 1.00 1.50 O ATOM 24 CB ALA A 2 16.362 4.806 1.775 1.00 1.60 C ATOM 0 H ALA A 2 17.032 7.199 3.174 1.00 2.10 H new ATOM 0 HA ALA A 2 17.314 6.169 0.441 1.00 1.73 H new ATOM 0 HB1 ALA A 2 15.746 4.356 0.997 1.00 1.60 H new ATOM 0 HB2 ALA A 2 17.266 4.212 1.911 1.00 1.60 H new ATOM 0 HB3 ALA A 2 15.802 4.834 2.710 1.00 1.60 H new ATOM 30 N THR A 3 15.126 7.172 -0.122 1.00 1.47 N ATOM 31 CA THR A 3 13.930 7.859 -0.511 1.00 1.37 C ATOM 32 C THR A 3 12.722 6.966 -0.141 1.00 1.07 C ATOM 33 O THR A 3 12.486 5.905 -0.725 1.00 1.10 O ATOM 34 CB THR A 3 13.991 8.211 -2.047 1.00 1.63 C ATOM 35 OG1 THR A 3 12.832 8.935 -2.483 1.00 2.22 O ATOM 36 CG2 THR A 3 14.199 6.982 -2.920 1.00 2.02 C ATOM 0 H THR A 3 15.656 6.789 -0.905 1.00 1.47 H new ATOM 0 HA THR A 3 13.825 8.807 0.016 1.00 1.37 H new ATOM 0 HB THR A 3 14.862 8.856 -2.165 1.00 1.63 H new ATOM 0 HG1 THR A 3 12.911 9.134 -3.439 1.00 2.22 H new ATOM 0 HG21 THR A 3 14.233 7.281 -3.968 1.00 2.02 H new ATOM 0 HG22 THR A 3 15.138 6.498 -2.650 1.00 2.02 H new ATOM 0 HG23 THR A 3 13.375 6.285 -2.769 1.00 2.02 H new ATOM 44 N LEU A 4 12.026 7.365 0.882 1.00 0.91 N ATOM 45 CA LEU A 4 10.950 6.582 1.407 1.00 0.65 C ATOM 46 C LEU A 4 9.622 7.194 1.068 1.00 0.63 C ATOM 47 O LEU A 4 9.521 8.392 0.755 1.00 0.84 O ATOM 48 CB LEU A 4 11.079 6.439 2.927 1.00 0.62 C ATOM 49 CG LEU A 4 12.362 5.780 3.444 1.00 0.65 C ATOM 50 CD1 LEU A 4 12.347 5.727 4.956 1.00 0.80 C ATOM 51 CD2 LEU A 4 12.529 4.381 2.864 1.00 0.51 C ATOM 0 H LEU A 4 12.189 8.243 1.375 1.00 0.91 H new ATOM 0 HA LEU A 4 11.005 5.594 0.949 1.00 0.65 H new ATOM 0 HB2 LEU A 4 11.002 7.431 3.371 1.00 0.62 H new ATOM 0 HB3 LEU A 4 10.229 5.861 3.289 1.00 0.62 H new ATOM 0 HG LEU A 4 13.211 6.382 3.120 1.00 0.65 H new ATOM 0 HD11 LEU A 4 13.263 5.257 5.313 1.00 0.80 H new ATOM 0 HD12 LEU A 4 12.279 6.739 5.355 1.00 0.80 H new ATOM 0 HD13 LEU A 4 11.487 5.147 5.291 1.00 0.80 H new ATOM 0 HD21 LEU A 4 13.447 3.936 3.247 1.00 0.51 H new ATOM 0 HD22 LEU A 4 11.678 3.764 3.153 1.00 0.51 H new ATOM 0 HD23 LEU A 4 12.581 4.442 1.777 1.00 0.51 H new ATOM 63 N LEU A 5 8.619 6.386 1.132 1.00 0.44 N ATOM 64 CA LEU A 5 7.287 6.805 0.897 1.00 0.40 C ATOM 65 C LEU A 5 6.645 7.106 2.219 1.00 0.35 C ATOM 66 O LEU A 5 6.676 6.282 3.148 1.00 0.41 O ATOM 67 CB LEU A 5 6.500 5.723 0.164 1.00 0.41 C ATOM 68 CG LEU A 5 7.006 5.349 -1.222 1.00 0.59 C ATOM 69 CD1 LEU A 5 6.155 4.246 -1.809 1.00 0.72 C ATOM 70 CD2 LEU A 5 6.994 6.558 -2.129 1.00 0.81 C ATOM 0 H LEU A 5 8.708 5.395 1.354 1.00 0.44 H new ATOM 0 HA LEU A 5 7.290 7.696 0.269 1.00 0.40 H new ATOM 0 HB2 LEU A 5 6.495 4.825 0.781 1.00 0.41 H new ATOM 0 HB3 LEU A 5 5.465 6.053 0.074 1.00 0.41 H new ATOM 0 HG LEU A 5 8.031 4.990 -1.134 1.00 0.59 H new ATOM 0 HD11 LEU A 5 6.527 3.988 -2.800 1.00 0.72 H new ATOM 0 HD12 LEU A 5 6.201 3.368 -1.164 1.00 0.72 H new ATOM 0 HD13 LEU A 5 5.122 4.585 -1.886 1.00 0.72 H new ATOM 0 HD21 LEU A 5 7.358 6.276 -3.117 1.00 0.81 H new ATOM 0 HD22 LEU A 5 5.976 6.940 -2.213 1.00 0.81 H new ATOM 0 HD23 LEU A 5 7.639 7.332 -1.712 1.00 0.81 H new ATOM 82 N THR A 6 6.107 8.260 2.329 1.00 0.37 N ATOM 83 CA THR A 6 5.466 8.668 3.515 1.00 0.42 C ATOM 84 C THR A 6 3.952 8.568 3.350 1.00 0.35 C ATOM 85 O THR A 6 3.470 7.993 2.354 1.00 0.34 O ATOM 86 CB THR A 6 5.908 10.081 3.959 1.00 0.59 C ATOM 87 OG1 THR A 6 5.628 11.052 2.933 1.00 0.65 O ATOM 88 CG2 THR A 6 7.396 10.109 4.288 1.00 0.72 C ATOM 0 H THR A 6 6.100 8.958 1.585 1.00 0.37 H new ATOM 0 HA THR A 6 5.769 7.993 4.315 1.00 0.42 H new ATOM 0 HB THR A 6 5.341 10.334 4.855 1.00 0.59 H new ATOM 0 HG1 THR A 6 5.289 10.596 2.135 1.00 0.65 H new ATOM 0 HG21 THR A 6 7.681 11.114 4.598 1.00 0.72 H new ATOM 0 HG22 THR A 6 7.603 9.408 5.096 1.00 0.72 H new ATOM 0 HG23 THR A 6 7.969 9.825 3.406 1.00 0.72 H new ATOM 96 N THR A 7 3.216 9.103 4.296 1.00 0.40 N ATOM 97 CA THR A 7 1.775 9.053 4.300 1.00 0.43 C ATOM 98 C THR A 7 1.162 9.611 2.989 1.00 0.41 C ATOM 99 O THR A 7 0.419 8.906 2.314 1.00 0.43 O ATOM 100 CB THR A 7 1.287 9.843 5.508 1.00 0.58 C ATOM 101 OG1 THR A 7 2.020 9.378 6.661 1.00 0.69 O ATOM 102 CG2 THR A 7 -0.208 9.630 5.738 1.00 0.66 C ATOM 0 H THR A 7 3.610 9.594 5.098 1.00 0.40 H new ATOM 0 HA THR A 7 1.452 8.014 4.363 1.00 0.43 H new ATOM 0 HB THR A 7 1.450 10.907 5.338 1.00 0.58 H new ATOM 0 HG1 THR A 7 1.727 9.871 7.456 1.00 0.69 H new ATOM 0 HG21 THR A 7 -0.528 10.206 6.606 1.00 0.66 H new ATOM 0 HG22 THR A 7 -0.762 9.960 4.859 1.00 0.66 H new ATOM 0 HG23 THR A 7 -0.402 8.572 5.913 1.00 0.66 H new ATOM 110 N ASP A 8 1.499 10.858 2.620 1.00 0.44 N ATOM 111 CA ASP A 8 0.925 11.483 1.400 1.00 0.51 C ATOM 112 C ASP A 8 1.325 10.751 0.112 1.00 0.47 C ATOM 113 O ASP A 8 0.599 10.807 -0.889 1.00 0.52 O ATOM 114 CB ASP A 8 1.193 13.002 1.290 1.00 0.63 C ATOM 115 CG ASP A 8 2.609 13.378 0.937 1.00 1.46 C ATOM 116 OD1 ASP A 8 3.486 13.217 1.775 1.00 2.38 O ATOM 117 OD2 ASP A 8 2.841 13.911 -0.175 1.00 1.63 O ATOM 0 H ASP A 8 2.153 11.450 3.133 1.00 0.44 H new ATOM 0 HA ASP A 8 -0.153 11.372 1.518 1.00 0.51 H new ATOM 0 HB2 ASP A 8 0.524 13.419 0.537 1.00 0.63 H new ATOM 0 HB3 ASP A 8 0.935 13.470 2.240 1.00 0.63 H new ATOM 122 N ASP A 9 2.454 10.053 0.147 1.00 0.45 N ATOM 123 CA ASP A 9 2.916 9.253 -1.004 1.00 0.49 C ATOM 124 C ASP A 9 1.984 8.100 -1.212 1.00 0.47 C ATOM 125 O ASP A 9 1.423 7.909 -2.300 1.00 0.56 O ATOM 126 CB ASP A 9 4.304 8.660 -0.769 1.00 0.60 C ATOM 127 CG ASP A 9 5.401 9.660 -0.656 1.00 1.11 C ATOM 128 OD1 ASP A 9 5.982 10.030 -1.683 1.00 1.08 O ATOM 129 OD2 ASP A 9 5.660 10.135 0.443 1.00 2.00 O ATOM 0 H ASP A 9 3.074 10.019 0.956 1.00 0.45 H new ATOM 0 HA ASP A 9 2.945 9.921 -1.865 1.00 0.49 H new ATOM 0 HB2 ASP A 9 4.279 8.065 0.144 1.00 0.60 H new ATOM 0 HB3 ASP A 9 4.536 7.979 -1.588 1.00 0.60 H new ATOM 134 N LEU A 10 1.808 7.341 -0.144 1.00 0.42 N ATOM 135 CA LEU A 10 0.968 6.160 -0.129 1.00 0.44 C ATOM 136 C LEU A 10 -0.491 6.547 -0.335 1.00 0.42 C ATOM 137 O LEU A 10 -1.270 5.783 -0.883 1.00 0.50 O ATOM 138 CB LEU A 10 1.141 5.445 1.213 1.00 0.45 C ATOM 139 CG LEU A 10 0.260 4.219 1.472 1.00 0.48 C ATOM 140 CD1 LEU A 10 0.616 3.068 0.539 1.00 0.66 C ATOM 141 CD2 LEU A 10 0.359 3.797 2.923 1.00 0.80 C ATOM 0 H LEU A 10 2.254 7.534 0.753 1.00 0.42 H new ATOM 0 HA LEU A 10 1.262 5.493 -0.940 1.00 0.44 H new ATOM 0 HB2 LEU A 10 2.183 5.137 1.300 1.00 0.45 H new ATOM 0 HB3 LEU A 10 0.956 6.168 2.007 1.00 0.45 H new ATOM 0 HG LEU A 10 -0.773 4.495 1.263 1.00 0.48 H new ATOM 0 HD11 LEU A 10 -0.029 2.215 0.751 1.00 0.66 H new ATOM 0 HD12 LEU A 10 0.475 3.381 -0.495 1.00 0.66 H new ATOM 0 HD13 LEU A 10 1.657 2.783 0.693 1.00 0.66 H new ATOM 0 HD21 LEU A 10 -0.272 2.925 3.092 1.00 0.80 H new ATOM 0 HD22 LEU A 10 1.393 3.548 3.160 1.00 0.80 H new ATOM 0 HD23 LEU A 10 0.027 4.615 3.563 1.00 0.80 H new ATOM 153 N ARG A 11 -0.826 7.735 0.113 1.00 0.40 N ATOM 154 CA ARG A 11 -2.156 8.295 0.018 1.00 0.41 C ATOM 155 C ARG A 11 -2.670 8.268 -1.428 1.00 0.40 C ATOM 156 O ARG A 11 -3.633 7.559 -1.732 1.00 0.42 O ATOM 157 CB ARG A 11 -2.145 9.713 0.576 1.00 0.48 C ATOM 158 CG ARG A 11 -3.502 10.280 0.874 1.00 0.58 C ATOM 159 CD ARG A 11 -3.396 11.684 1.439 1.00 0.72 C ATOM 160 NE ARG A 11 -2.783 12.615 0.500 1.00 1.24 N ATOM 161 CZ ARG A 11 -2.253 13.798 0.827 1.00 1.74 C ATOM 162 NH1 ARG A 11 -2.219 14.195 2.095 1.00 2.01 N ATOM 163 NH2 ARG A 11 -1.740 14.569 -0.115 1.00 2.57 N ATOM 0 H ARG A 11 -0.160 8.359 0.568 1.00 0.40 H new ATOM 0 HA ARG A 11 -2.841 7.687 0.608 1.00 0.41 H new ATOM 0 HB2 ARG A 11 -1.553 9.724 1.491 1.00 0.48 H new ATOM 0 HB3 ARG A 11 -1.642 10.366 -0.137 1.00 0.48 H new ATOM 0 HG2 ARG A 11 -4.101 10.296 -0.037 1.00 0.58 H new ATOM 0 HG3 ARG A 11 -4.020 9.637 1.585 1.00 0.58 H new ATOM 0 HD2 ARG A 11 -4.391 12.042 1.705 1.00 0.72 H new ATOM 0 HD3 ARG A 11 -2.810 11.660 2.358 1.00 0.72 H new ATOM 0 HE ARG A 11 -2.756 12.343 -0.483 1.00 1.24 H new ATOM 0 HH11 ARG A 11 -2.599 13.596 2.827 1.00 2.01 H new ATOM 0 HH12 ARG A 11 -1.813 15.099 2.336 1.00 2.01 H new ATOM 0 HH21 ARG A 11 -1.749 14.261 -1.087 1.00 2.57 H new ATOM 0 HH22 ARG A 11 -1.335 15.472 0.130 1.00 2.57 H new ATOM 177 N ARG A 12 -2.018 9.023 -2.319 1.00 0.43 N ATOM 178 CA ARG A 12 -2.412 9.042 -3.734 1.00 0.49 C ATOM 179 C ARG A 12 -2.242 7.689 -4.402 1.00 0.49 C ATOM 180 O ARG A 12 -2.896 7.404 -5.394 1.00 0.59 O ATOM 181 CB ARG A 12 -1.716 10.129 -4.554 1.00 0.64 C ATOM 182 CG ARG A 12 -0.206 10.039 -4.615 1.00 0.85 C ATOM 183 CD ARG A 12 0.344 11.063 -5.585 1.00 1.00 C ATOM 184 NE ARG A 12 0.005 10.762 -6.993 1.00 1.77 N ATOM 185 CZ ARG A 12 -0.460 11.660 -7.874 1.00 2.43 C ATOM 186 NH1 ARG A 12 -0.984 12.797 -7.441 1.00 2.51 N ATOM 187 NH2 ARG A 12 -0.480 11.372 -9.171 1.00 3.48 N ATOM 0 H ARG A 12 -1.225 9.622 -2.091 1.00 0.43 H new ATOM 0 HA ARG A 12 -3.474 9.288 -3.718 1.00 0.49 H new ATOM 0 HB2 ARG A 12 -2.105 10.096 -5.572 1.00 0.64 H new ATOM 0 HB3 ARG A 12 -1.987 11.100 -4.140 1.00 0.64 H new ATOM 0 HG2 ARG A 12 0.215 10.205 -3.623 1.00 0.85 H new ATOM 0 HG3 ARG A 12 0.093 9.038 -4.925 1.00 0.85 H new ATOM 0 HD2 ARG A 12 -0.045 12.048 -5.325 1.00 1.00 H new ATOM 0 HD3 ARG A 12 1.428 11.110 -5.480 1.00 1.00 H new ATOM 0 HE ARG A 12 0.134 9.803 -7.317 1.00 1.77 H new ATOM 0 HH11 ARG A 12 -1.033 12.987 -6.440 1.00 2.51 H new ATOM 0 HH12 ARG A 12 -1.338 13.482 -8.108 1.00 2.51 H new ATOM 0 HH21 ARG A 12 -0.141 10.467 -9.498 1.00 3.48 H new ATOM 0 HH22 ARG A 12 -0.834 12.056 -9.840 1.00 3.48 H new ATOM 201 N ALA A 13 -1.327 6.888 -3.884 1.00 0.50 N ATOM 202 CA ALA A 13 -1.087 5.558 -4.405 1.00 0.59 C ATOM 203 C ALA A 13 -2.280 4.655 -4.127 1.00 0.55 C ATOM 204 O ALA A 13 -2.765 3.963 -5.021 1.00 0.65 O ATOM 205 CB ALA A 13 0.169 4.977 -3.808 1.00 0.70 C ATOM 0 H ALA A 13 -0.733 7.142 -3.094 1.00 0.50 H new ATOM 0 HA ALA A 13 -0.953 5.628 -5.485 1.00 0.59 H new ATOM 0 HB1 ALA A 13 0.334 3.978 -4.210 1.00 0.70 H new ATOM 0 HB2 ALA A 13 1.018 5.613 -4.057 1.00 0.70 H new ATOM 0 HB3 ALA A 13 0.064 4.919 -2.725 1.00 0.70 H new ATOM 211 N LEU A 14 -2.759 4.684 -2.894 1.00 0.47 N ATOM 212 CA LEU A 14 -3.905 3.908 -2.506 1.00 0.48 C ATOM 213 C LEU A 14 -5.128 4.445 -3.226 1.00 0.53 C ATOM 214 O LEU A 14 -5.947 3.699 -3.708 1.00 0.70 O ATOM 215 CB LEU A 14 -4.097 3.970 -0.995 1.00 0.48 C ATOM 216 CG LEU A 14 -5.136 3.020 -0.408 1.00 0.56 C ATOM 217 CD1 LEU A 14 -4.738 1.581 -0.628 1.00 0.52 C ATOM 218 CD2 LEU A 14 -5.287 3.274 1.047 1.00 0.92 C ATOM 0 H LEU A 14 -2.360 5.247 -2.143 1.00 0.47 H new ATOM 0 HA LEU A 14 -3.755 2.864 -2.782 1.00 0.48 H new ATOM 0 HB2 LEU A 14 -3.138 3.765 -0.519 1.00 0.48 H new ATOM 0 HB3 LEU A 14 -4.375 4.989 -0.727 1.00 0.48 H new ATOM 0 HG LEU A 14 -6.085 3.200 -0.914 1.00 0.56 H new ATOM 0 HD11 LEU A 14 -5.496 0.924 -0.200 1.00 0.52 H new ATOM 0 HD12 LEU A 14 -4.651 1.387 -1.697 1.00 0.52 H new ATOM 0 HD13 LEU A 14 -3.779 1.391 -0.146 1.00 0.52 H new ATOM 0 HD21 LEU A 14 -6.030 2.592 1.460 1.00 0.92 H new ATOM 0 HD22 LEU A 14 -4.331 3.114 1.545 1.00 0.92 H new ATOM 0 HD23 LEU A 14 -5.611 4.303 1.205 1.00 0.92 H new ATOM 230 N VAL A 15 -5.244 5.749 -3.291 1.00 0.49 N ATOM 231 CA VAL A 15 -6.316 6.381 -4.047 1.00 0.60 C ATOM 232 C VAL A 15 -6.250 6.051 -5.579 1.00 0.66 C ATOM 233 O VAL A 15 -7.267 6.062 -6.274 1.00 0.87 O ATOM 234 CB VAL A 15 -6.421 7.923 -3.736 1.00 0.64 C ATOM 235 CG1 VAL A 15 -7.326 8.667 -4.709 1.00 0.88 C ATOM 236 CG2 VAL A 15 -6.964 8.104 -2.333 1.00 0.84 C ATOM 0 H VAL A 15 -4.610 6.402 -2.830 1.00 0.49 H new ATOM 0 HA VAL A 15 -7.253 5.942 -3.704 1.00 0.60 H new ATOM 0 HB VAL A 15 -5.420 8.341 -3.837 1.00 0.64 H new ATOM 0 HG11 VAL A 15 -7.357 9.723 -4.442 1.00 0.88 H new ATOM 0 HG12 VAL A 15 -6.937 8.560 -5.722 1.00 0.88 H new ATOM 0 HG13 VAL A 15 -8.332 8.251 -4.661 1.00 0.88 H new ATOM 0 HG21 VAL A 15 -7.041 9.168 -2.107 1.00 0.84 H new ATOM 0 HG22 VAL A 15 -7.951 7.646 -2.263 1.00 0.84 H new ATOM 0 HG23 VAL A 15 -6.292 7.629 -1.619 1.00 0.84 H new ATOM 246 N GLU A 16 -5.072 5.636 -6.052 1.00 0.64 N ATOM 247 CA GLU A 16 -4.857 5.370 -7.466 1.00 0.77 C ATOM 248 C GLU A 16 -5.488 4.048 -7.880 1.00 0.70 C ATOM 249 O GLU A 16 -6.198 3.993 -8.883 1.00 0.81 O ATOM 250 CB GLU A 16 -3.369 5.390 -7.813 1.00 0.95 C ATOM 251 CG GLU A 16 -3.093 5.444 -9.300 1.00 1.63 C ATOM 252 CD GLU A 16 -1.634 5.567 -9.626 1.00 1.66 C ATOM 253 OE1 GLU A 16 -0.939 6.405 -9.016 1.00 1.92 O ATOM 254 OE2 GLU A 16 -1.164 4.864 -10.531 1.00 2.10 O ATOM 0 H GLU A 16 -4.251 5.478 -5.467 1.00 0.64 H new ATOM 0 HA GLU A 16 -5.345 6.167 -8.027 1.00 0.77 H new ATOM 0 HB2 GLU A 16 -2.905 6.252 -7.334 1.00 0.95 H new ATOM 0 HB3 GLU A 16 -2.896 4.501 -7.396 1.00 0.95 H new ATOM 0 HG2 GLU A 16 -3.489 4.543 -9.769 1.00 1.63 H new ATOM 0 HG3 GLU A 16 -3.628 6.290 -9.732 1.00 1.63 H new ATOM 261 N SER A 17 -5.296 2.997 -7.074 1.00 0.58 N ATOM 262 CA SER A 17 -5.872 1.675 -7.363 1.00 0.61 C ATOM 263 C SER A 17 -7.404 1.679 -7.146 1.00 0.69 C ATOM 264 O SER A 17 -8.101 0.708 -7.421 1.00 0.82 O ATOM 265 CB SER A 17 -5.138 0.589 -6.525 1.00 0.57 C ATOM 266 OG SER A 17 -5.018 1.005 -5.169 1.00 1.00 O ATOM 0 H SER A 17 -4.746 3.035 -6.216 1.00 0.58 H new ATOM 0 HA SER A 17 -5.720 1.431 -8.414 1.00 0.61 H new ATOM 0 HB2 SER A 17 -5.687 -0.351 -6.576 1.00 0.57 H new ATOM 0 HB3 SER A 17 -4.149 0.404 -6.944 1.00 0.57 H new ATOM 0 HG SER A 17 -5.904 1.018 -4.751 1.00 1.00 H new ATOM 272 N ALA A 18 -7.901 2.818 -6.699 1.00 0.78 N ATOM 273 CA ALA A 18 -9.296 3.038 -6.452 1.00 0.97 C ATOM 274 C ALA A 18 -9.820 4.074 -7.437 1.00 1.13 C ATOM 275 O ALA A 18 -10.971 4.486 -7.366 1.00 1.49 O ATOM 276 CB ALA A 18 -9.523 3.505 -5.021 1.00 1.11 C ATOM 0 H ALA A 18 -7.321 3.632 -6.495 1.00 0.78 H new ATOM 0 HA ALA A 18 -9.835 2.101 -6.588 1.00 0.97 H new ATOM 0 HB1 ALA A 18 -10.588 3.666 -4.855 1.00 1.11 H new ATOM 0 HB2 ALA A 18 -9.159 2.746 -4.329 1.00 1.11 H new ATOM 0 HB3 ALA A 18 -8.985 4.438 -4.853 1.00 1.11 H new ATOM 282 N GLY A 19 -8.975 4.462 -8.393 1.00 1.13 N ATOM 283 CA GLY A 19 -9.371 5.432 -9.418 1.00 1.48 C ATOM 284 C GLY A 19 -10.433 4.858 -10.333 1.00 1.60 C ATOM 285 O GLY A 19 -11.119 5.579 -11.055 1.00 2.02 O ATOM 0 H GLY A 19 -8.017 4.123 -8.480 1.00 1.13 H new ATOM 0 HA2 GLY A 19 -9.748 6.336 -8.940 1.00 1.48 H new ATOM 0 HA3 GLY A 19 -8.499 5.722 -10.005 1.00 1.48 H new ATOM 289 N GLU A 20 -10.569 3.543 -10.259 1.00 2.22 N ATOM 290 CA GLU A 20 -11.559 2.774 -10.991 1.00 3.33 C ATOM 291 C GLU A 20 -12.957 2.975 -10.403 1.00 3.66 C ATOM 292 O GLU A 20 -13.987 2.626 -11.001 1.00 4.35 O ATOM 293 CB GLU A 20 -11.161 1.312 -10.978 1.00 4.13 C ATOM 294 CG GLU A 20 -11.029 0.706 -9.587 1.00 5.10 C ATOM 295 CD GLU A 20 -10.803 -0.775 -9.638 1.00 5.65 C ATOM 296 OE1 GLU A 20 -9.844 -1.212 -10.306 1.00 6.03 O ATOM 297 OE2 GLU A 20 -11.536 -1.533 -8.972 1.00 5.97 O ATOM 0 H GLU A 20 -9.973 2.964 -9.668 1.00 2.22 H new ATOM 0 HA GLU A 20 -11.594 3.123 -12.023 1.00 3.33 H new ATOM 0 HB2 GLU A 20 -11.901 0.742 -11.540 1.00 4.13 H new ATOM 0 HB3 GLU A 20 -10.210 1.203 -11.500 1.00 4.13 H new ATOM 0 HG2 GLU A 20 -10.200 1.181 -9.062 1.00 5.10 H new ATOM 0 HG3 GLU A 20 -11.932 0.915 -9.013 1.00 5.10 H new ATOM 304 N THR A 21 -12.958 3.522 -9.249 1.00 3.56 N ATOM 305 CA THR A 21 -14.133 3.877 -8.534 1.00 4.12 C ATOM 306 C THR A 21 -14.103 5.392 -8.363 1.00 3.91 C ATOM 307 O THR A 21 -13.939 6.105 -9.356 1.00 4.42 O ATOM 308 CB THR A 21 -14.243 3.072 -7.195 1.00 4.95 C ATOM 309 OG1 THR A 21 -13.033 3.164 -6.436 1.00 5.36 O ATOM 310 CG2 THR A 21 -14.525 1.603 -7.479 1.00 5.71 C ATOM 0 H THR A 21 -12.099 3.748 -8.747 1.00 3.56 H new ATOM 0 HA THR A 21 -15.040 3.609 -9.076 1.00 4.12 H new ATOM 0 HB THR A 21 -15.062 3.506 -6.622 1.00 4.95 H new ATOM 0 HG1 THR A 21 -12.474 3.883 -6.797 1.00 5.36 H new ATOM 0 HG21 THR A 21 -14.598 1.058 -6.538 1.00 5.71 H new ATOM 0 HG22 THR A 21 -15.464 1.512 -8.025 1.00 5.71 H new ATOM 0 HG23 THR A 21 -13.715 1.186 -8.077 1.00 5.71 H new ATOM 318 N ASP A 22 -14.234 5.900 -7.185 1.00 3.55 N ATOM 319 CA ASP A 22 -14.085 7.344 -7.006 1.00 3.80 C ATOM 320 C ASP A 22 -12.682 7.648 -6.582 1.00 3.75 C ATOM 321 O ASP A 22 -12.092 8.646 -6.991 1.00 4.22 O ATOM 322 CB ASP A 22 -15.069 7.949 -5.992 1.00 4.39 C ATOM 323 CG ASP A 22 -16.510 7.840 -6.411 1.00 4.93 C ATOM 324 OD1 ASP A 22 -16.886 8.351 -7.499 1.00 5.42 O ATOM 325 OD2 ASP A 22 -17.293 7.217 -5.674 1.00 5.23 O ATOM 0 H ASP A 22 -14.439 5.371 -6.337 1.00 3.55 H new ATOM 0 HA ASP A 22 -14.314 7.802 -7.968 1.00 3.80 H new ATOM 0 HB2 ASP A 22 -14.940 7.450 -5.031 1.00 4.39 H new ATOM 0 HB3 ASP A 22 -14.822 9.000 -5.841 1.00 4.39 H new ATOM 330 N GLY A 23 -12.152 6.798 -5.735 1.00 3.52 N ATOM 331 CA GLY A 23 -10.804 6.954 -5.252 1.00 3.84 C ATOM 332 C GLY A 23 -10.802 7.691 -3.954 1.00 3.68 C ATOM 333 O GLY A 23 -10.169 7.275 -2.973 1.00 3.96 O ATOM 0 H GLY A 23 -12.641 5.984 -5.364 1.00 3.52 H new ATOM 0 HA2 GLY A 23 -10.341 5.976 -5.123 1.00 3.84 H new ATOM 0 HA3 GLY A 23 -10.207 7.495 -5.986 1.00 3.84 H new ATOM 337 N THR A 24 -11.580 8.740 -3.919 1.00 3.64 N ATOM 338 CA THR A 24 -11.716 9.606 -2.791 1.00 3.82 C ATOM 339 C THR A 24 -12.674 9.010 -1.742 1.00 3.09 C ATOM 340 O THR A 24 -13.513 9.697 -1.166 1.00 3.70 O ATOM 341 CB THR A 24 -12.213 10.977 -3.275 1.00 5.01 C ATOM 342 OG1 THR A 24 -13.394 10.797 -4.091 1.00 5.50 O ATOM 343 CG2 THR A 24 -11.136 11.674 -4.093 1.00 5.84 C ATOM 0 H THR A 24 -12.158 9.021 -4.711 1.00 3.64 H new ATOM 0 HA THR A 24 -10.746 9.721 -2.308 1.00 3.82 H new ATOM 0 HB THR A 24 -12.450 11.593 -2.408 1.00 5.01 H new ATOM 0 HG1 THR A 24 -13.714 11.670 -4.400 1.00 5.50 H new ATOM 0 HG21 THR A 24 -11.504 12.644 -4.428 1.00 5.84 H new ATOM 0 HG22 THR A 24 -10.247 11.816 -3.478 1.00 5.84 H new ATOM 0 HG23 THR A 24 -10.884 11.062 -4.959 1.00 5.84 H new ATOM 351 N ASP A 25 -12.496 7.745 -1.476 1.00 2.19 N ATOM 352 CA ASP A 25 -13.292 7.037 -0.498 1.00 1.95 C ATOM 353 C ASP A 25 -12.658 7.242 0.862 1.00 1.67 C ATOM 354 O ASP A 25 -13.332 7.438 1.873 1.00 2.10 O ATOM 355 CB ASP A 25 -13.315 5.548 -0.847 1.00 2.07 C ATOM 356 CG ASP A 25 -14.269 4.753 0.008 1.00 2.73 C ATOM 357 OD1 ASP A 25 -15.473 4.725 -0.274 1.00 3.15 O ATOM 358 OD2 ASP A 25 -13.817 4.160 1.010 1.00 3.29 O ATOM 0 H ASP A 25 -11.790 7.168 -1.933 1.00 2.19 H new ATOM 0 HA ASP A 25 -14.316 7.411 -0.491 1.00 1.95 H new ATOM 0 HB2 ASP A 25 -13.592 5.431 -1.895 1.00 2.07 H new ATOM 0 HB3 ASP A 25 -12.311 5.140 -0.736 1.00 2.07 H new ATOM 363 N LEU A 26 -11.348 7.261 0.849 1.00 1.31 N ATOM 364 CA LEU A 26 -10.552 7.433 2.038 1.00 1.13 C ATOM 365 C LEU A 26 -9.844 8.796 2.027 1.00 1.22 C ATOM 366 O LEU A 26 -9.790 9.471 3.040 1.00 1.82 O ATOM 367 CB LEU A 26 -9.613 6.219 2.207 1.00 1.09 C ATOM 368 CG LEU A 26 -8.825 5.755 0.968 1.00 0.75 C ATOM 369 CD1 LEU A 26 -7.481 6.453 0.838 1.00 1.61 C ATOM 370 CD2 LEU A 26 -8.674 4.248 0.966 1.00 1.49 C ATOM 0 H LEU A 26 -10.796 7.156 -0.002 1.00 1.31 H new ATOM 0 HA LEU A 26 -11.186 7.455 2.924 1.00 1.13 H new ATOM 0 HB2 LEU A 26 -8.896 6.455 2.993 1.00 1.09 H new ATOM 0 HB3 LEU A 26 -10.210 5.378 2.561 1.00 1.09 H new ATOM 0 HG LEU A 26 -9.403 6.042 0.090 1.00 0.75 H new ATOM 0 HD11 LEU A 26 -6.967 6.089 -0.052 1.00 1.61 H new ATOM 0 HD12 LEU A 26 -7.636 7.529 0.753 1.00 1.61 H new ATOM 0 HD13 LEU A 26 -6.875 6.242 1.719 1.00 1.61 H new ATOM 0 HD21 LEU A 26 -8.115 3.940 0.083 1.00 1.49 H new ATOM 0 HD22 LEU A 26 -8.139 3.935 1.862 1.00 1.49 H new ATOM 0 HD23 LEU A 26 -9.660 3.784 0.951 1.00 1.49 H new ATOM 382 N SER A 27 -9.264 9.149 0.872 1.00 1.09 N ATOM 383 CA SER A 27 -8.720 10.507 0.580 1.00 1.16 C ATOM 384 C SER A 27 -7.625 10.988 1.543 1.00 1.19 C ATOM 385 O SER A 27 -7.308 12.181 1.599 1.00 1.88 O ATOM 386 CB SER A 27 -9.849 11.504 0.582 1.00 1.49 C ATOM 387 OG SER A 27 -10.878 11.114 -0.304 1.00 1.72 O ATOM 0 H SER A 27 -9.152 8.498 0.094 1.00 1.09 H new ATOM 0 HA SER A 27 -8.244 10.430 -0.398 1.00 1.16 H new ATOM 0 HB2 SER A 27 -10.251 11.600 1.591 1.00 1.49 H new ATOM 0 HB3 SER A 27 -9.471 12.485 0.295 1.00 1.49 H new ATOM 0 HG SER A 27 -11.598 11.778 -0.281 1.00 1.72 H new ATOM 393 N GLY A 28 -7.002 10.079 2.235 1.00 0.90 N ATOM 394 CA GLY A 28 -6.035 10.496 3.214 1.00 1.11 C ATOM 395 C GLY A 28 -6.319 9.949 4.573 1.00 0.86 C ATOM 396 O GLY A 28 -5.441 9.939 5.434 1.00 1.32 O ATOM 0 H GLY A 28 -7.138 9.072 2.147 1.00 0.90 H new ATOM 0 HA2 GLY A 28 -5.042 10.175 2.898 1.00 1.11 H new ATOM 0 HA3 GLY A 28 -6.018 11.585 3.261 1.00 1.11 H new ATOM 400 N ASP A 29 -7.529 9.506 4.779 1.00 0.68 N ATOM 401 CA ASP A 29 -7.928 8.872 6.031 1.00 0.75 C ATOM 402 C ASP A 29 -7.988 7.374 5.789 1.00 0.61 C ATOM 403 O ASP A 29 -8.986 6.861 5.302 1.00 0.71 O ATOM 404 CB ASP A 29 -9.294 9.405 6.465 1.00 1.18 C ATOM 405 CG ASP A 29 -9.762 8.900 7.809 1.00 1.63 C ATOM 406 OD1 ASP A 29 -9.349 9.450 8.843 1.00 2.14 O ATOM 407 OD2 ASP A 29 -10.494 7.888 7.855 1.00 2.17 O ATOM 0 H ASP A 29 -8.277 9.569 4.089 1.00 0.68 H new ATOM 0 HA ASP A 29 -7.214 9.092 6.825 1.00 0.75 H new ATOM 0 HB2 ASP A 29 -9.253 10.494 6.494 1.00 1.18 H new ATOM 0 HB3 ASP A 29 -10.033 9.133 5.711 1.00 1.18 H new ATOM 412 N PHE A 30 -6.879 6.692 6.028 1.00 0.48 N ATOM 413 CA PHE A 30 -6.778 5.272 5.683 1.00 0.41 C ATOM 414 C PHE A 30 -5.635 4.577 6.452 1.00 0.34 C ATOM 415 O PHE A 30 -5.732 3.413 6.789 1.00 0.34 O ATOM 416 CB PHE A 30 -6.515 5.149 4.147 1.00 0.47 C ATOM 417 CG PHE A 30 -5.154 5.693 3.716 1.00 0.39 C ATOM 418 CD1 PHE A 30 -4.988 7.032 3.395 1.00 0.61 C ATOM 419 CD2 PHE A 30 -4.064 4.859 3.608 1.00 0.44 C ATOM 420 CE1 PHE A 30 -3.771 7.516 2.983 1.00 0.71 C ATOM 421 CE2 PHE A 30 -2.846 5.339 3.190 1.00 0.52 C ATOM 422 CZ PHE A 30 -2.670 6.687 2.992 1.00 0.60 C ATOM 0 H PHE A 30 -6.041 7.088 6.455 1.00 0.48 H new ATOM 0 HA PHE A 30 -7.712 4.783 5.959 1.00 0.41 H new ATOM 0 HB2 PHE A 30 -6.587 4.101 3.857 1.00 0.47 H new ATOM 0 HB3 PHE A 30 -7.298 5.683 3.609 1.00 0.47 H new ATOM 0 HD1 PHE A 30 -5.830 7.705 3.470 1.00 0.61 H new ATOM 0 HD2 PHE A 30 -4.168 3.813 3.855 1.00 0.44 H new ATOM 0 HE1 PHE A 30 -3.677 8.540 2.654 1.00 0.71 H new ATOM 0 HE2 PHE A 30 -2.027 4.656 3.017 1.00 0.52 H new ATOM 0 HZ PHE A 30 -1.680 7.093 2.845 1.00 0.60 H new ATOM 432 N LEU A 31 -4.573 5.344 6.729 1.00 0.36 N ATOM 433 CA LEU A 31 -3.280 4.860 7.228 1.00 0.36 C ATOM 434 C LEU A 31 -3.378 3.927 8.423 1.00 0.35 C ATOM 435 O LEU A 31 -2.686 2.896 8.476 1.00 0.37 O ATOM 436 CB LEU A 31 -2.373 6.054 7.561 1.00 0.44 C ATOM 437 CG LEU A 31 -0.939 5.729 7.970 1.00 0.51 C ATOM 438 CD1 LEU A 31 -0.159 5.154 6.796 1.00 0.52 C ATOM 439 CD2 LEU A 31 -0.246 6.959 8.534 1.00 0.64 C ATOM 0 H LEU A 31 -4.592 6.357 6.607 1.00 0.36 H new ATOM 0 HA LEU A 31 -2.850 4.263 6.424 1.00 0.36 H new ATOM 0 HB2 LEU A 31 -2.339 6.709 6.691 1.00 0.44 H new ATOM 0 HB3 LEU A 31 -2.838 6.620 8.368 1.00 0.44 H new ATOM 0 HG LEU A 31 -0.973 4.973 8.754 1.00 0.51 H new ATOM 0 HD11 LEU A 31 0.860 4.930 7.111 1.00 0.52 H new ATOM 0 HD12 LEU A 31 -0.642 4.239 6.452 1.00 0.52 H new ATOM 0 HD13 LEU A 31 -0.136 5.880 5.984 1.00 0.52 H new ATOM 0 HD21 LEU A 31 0.775 6.703 8.819 1.00 0.64 H new ATOM 0 HD22 LEU A 31 -0.226 7.744 7.778 1.00 0.64 H new ATOM 0 HD23 LEU A 31 -0.789 7.313 9.410 1.00 0.64 H new ATOM 451 N ASP A 32 -4.219 4.269 9.367 1.00 0.38 N ATOM 452 CA ASP A 32 -4.294 3.505 10.592 1.00 0.45 C ATOM 453 C ASP A 32 -5.501 2.558 10.594 1.00 0.41 C ATOM 454 O ASP A 32 -5.692 1.770 11.526 1.00 0.47 O ATOM 455 CB ASP A 32 -4.321 4.457 11.792 1.00 0.64 C ATOM 456 CG ASP A 32 -4.044 3.763 13.102 1.00 1.55 C ATOM 457 OD1 ASP A 32 -2.869 3.398 13.351 1.00 2.06 O ATOM 458 OD2 ASP A 32 -4.960 3.593 13.913 1.00 2.29 O ATOM 0 H ASP A 32 -4.857 5.063 9.315 1.00 0.38 H new ATOM 0 HA ASP A 32 -3.406 2.877 10.666 1.00 0.45 H new ATOM 0 HB2 ASP A 32 -3.582 5.244 11.641 1.00 0.64 H new ATOM 0 HB3 ASP A 32 -5.296 4.941 11.843 1.00 0.64 H new ATOM 463 N LEU A 33 -6.292 2.610 9.543 1.00 0.41 N ATOM 464 CA LEU A 33 -7.466 1.752 9.431 1.00 0.45 C ATOM 465 C LEU A 33 -7.072 0.442 8.791 1.00 0.44 C ATOM 466 O LEU A 33 -6.103 0.383 8.050 1.00 0.56 O ATOM 467 CB LEU A 33 -8.614 2.393 8.604 1.00 0.51 C ATOM 468 CG LEU A 33 -9.280 3.672 9.141 1.00 0.85 C ATOM 469 CD1 LEU A 33 -9.703 3.525 10.595 1.00 1.65 C ATOM 470 CD2 LEU A 33 -8.413 4.895 8.930 1.00 1.61 C ATOM 0 H LEU A 33 -6.148 3.236 8.750 1.00 0.41 H new ATOM 0 HA LEU A 33 -7.842 1.598 10.443 1.00 0.45 H new ATOM 0 HB2 LEU A 33 -8.223 2.615 7.611 1.00 0.51 H new ATOM 0 HB3 LEU A 33 -9.393 1.641 8.480 1.00 0.51 H new ATOM 0 HG LEU A 33 -10.188 3.822 8.557 1.00 0.85 H new ATOM 0 HD11 LEU A 33 -10.169 4.451 10.934 1.00 1.65 H new ATOM 0 HD12 LEU A 33 -10.416 2.706 10.685 1.00 1.65 H new ATOM 0 HD13 LEU A 33 -8.828 3.313 11.209 1.00 1.65 H new ATOM 0 HD21 LEU A 33 -8.922 5.774 9.324 1.00 1.61 H new ATOM 0 HD22 LEU A 33 -7.464 4.762 9.449 1.00 1.61 H new ATOM 0 HD23 LEU A 33 -8.228 5.030 7.864 1.00 1.61 H new ATOM 482 N ARG A 34 -7.796 -0.600 9.076 1.00 0.45 N ATOM 483 CA ARG A 34 -7.513 -1.878 8.464 1.00 0.50 C ATOM 484 C ARG A 34 -8.096 -1.821 7.044 1.00 0.45 C ATOM 485 O ARG A 34 -9.111 -1.171 6.845 1.00 0.54 O ATOM 486 CB ARG A 34 -8.141 -3.018 9.322 1.00 0.71 C ATOM 487 CG ARG A 34 -7.468 -4.389 9.171 1.00 1.08 C ATOM 488 CD ARG A 34 -7.792 -5.093 7.863 1.00 1.18 C ATOM 489 NE ARG A 34 -6.687 -5.957 7.427 1.00 1.90 N ATOM 490 CZ ARG A 34 -6.698 -7.299 7.331 1.00 2.49 C ATOM 491 NH1 ARG A 34 -7.739 -8.015 7.778 1.00 2.61 N ATOM 492 NH2 ARG A 34 -5.633 -7.921 6.825 1.00 3.35 N ATOM 0 H ARG A 34 -8.584 -0.598 9.724 1.00 0.45 H new ATOM 0 HA ARG A 34 -6.444 -2.086 8.410 1.00 0.50 H new ATOM 0 HB2 ARG A 34 -8.104 -2.725 10.371 1.00 0.71 H new ATOM 0 HB3 ARG A 34 -9.193 -3.115 9.055 1.00 0.71 H new ATOM 0 HG2 ARG A 34 -6.388 -4.263 9.247 1.00 1.08 H new ATOM 0 HG3 ARG A 34 -7.774 -5.026 10.001 1.00 1.08 H new ATOM 0 HD2 ARG A 34 -8.696 -5.690 7.984 1.00 1.18 H new ATOM 0 HD3 ARG A 34 -8.001 -4.352 7.092 1.00 1.18 H new ATOM 0 HE ARG A 34 -5.818 -5.489 7.169 1.00 1.90 H new ATOM 0 HH11 ARG A 34 -8.539 -7.543 8.199 1.00 2.61 H new ATOM 0 HH12 ARG A 34 -7.731 -9.032 7.697 1.00 2.61 H new ATOM 0 HH21 ARG A 34 -4.825 -7.380 6.517 1.00 3.35 H new ATOM 0 HH22 ARG A 34 -5.626 -8.938 6.746 1.00 3.35 H new ATOM 506 N PHE A 35 -7.438 -2.443 6.062 1.00 0.40 N ATOM 507 CA PHE A 35 -7.923 -2.433 4.649 1.00 0.40 C ATOM 508 C PHE A 35 -9.423 -2.772 4.525 1.00 0.46 C ATOM 509 O PHE A 35 -10.138 -2.151 3.755 1.00 0.49 O ATOM 510 CB PHE A 35 -7.118 -3.380 3.765 1.00 0.39 C ATOM 511 CG PHE A 35 -5.699 -2.972 3.538 1.00 0.35 C ATOM 512 CD1 PHE A 35 -5.386 -2.009 2.594 1.00 0.42 C ATOM 513 CD2 PHE A 35 -4.676 -3.560 4.251 1.00 0.35 C ATOM 514 CE1 PHE A 35 -4.079 -1.642 2.368 1.00 0.49 C ATOM 515 CE2 PHE A 35 -3.368 -3.202 4.029 1.00 0.41 C ATOM 516 CZ PHE A 35 -3.067 -2.240 3.086 1.00 0.48 C ATOM 0 H PHE A 35 -6.571 -2.962 6.202 1.00 0.40 H new ATOM 0 HA PHE A 35 -7.778 -1.409 4.304 1.00 0.40 H new ATOM 0 HB2 PHE A 35 -7.128 -4.372 4.216 1.00 0.39 H new ATOM 0 HB3 PHE A 35 -7.616 -3.464 2.799 1.00 0.39 H new ATOM 0 HD1 PHE A 35 -6.177 -1.540 2.028 1.00 0.42 H new ATOM 0 HD2 PHE A 35 -4.905 -4.311 4.993 1.00 0.35 H new ATOM 0 HE1 PHE A 35 -3.848 -0.888 1.630 1.00 0.49 H new ATOM 0 HE2 PHE A 35 -2.576 -3.673 4.592 1.00 0.41 H new ATOM 0 HZ PHE A 35 -2.040 -1.957 2.911 1.00 0.48 H new ATOM 526 N GLU A 36 -9.873 -3.757 5.288 1.00 0.58 N ATOM 527 CA GLU A 36 -11.292 -4.163 5.341 1.00 0.74 C ATOM 528 C GLU A 36 -12.216 -2.990 5.713 1.00 0.75 C ATOM 529 O GLU A 36 -13.362 -2.924 5.277 1.00 0.84 O ATOM 530 CB GLU A 36 -11.470 -5.275 6.369 1.00 0.92 C ATOM 531 CG GLU A 36 -10.717 -6.548 6.054 1.00 1.14 C ATOM 532 CD GLU A 36 -11.235 -7.237 4.826 1.00 1.56 C ATOM 533 OE1 GLU A 36 -10.747 -6.968 3.725 1.00 2.26 O ATOM 534 OE2 GLU A 36 -12.120 -8.087 4.946 1.00 1.93 O ATOM 0 H GLU A 36 -9.269 -4.309 5.897 1.00 0.58 H new ATOM 0 HA GLU A 36 -11.568 -4.511 4.346 1.00 0.74 H new ATOM 0 HB2 GLU A 36 -11.145 -4.908 7.343 1.00 0.92 H new ATOM 0 HB3 GLU A 36 -12.532 -5.507 6.454 1.00 0.92 H new ATOM 0 HG2 GLU A 36 -9.661 -6.316 5.918 1.00 1.14 H new ATOM 0 HG3 GLU A 36 -10.787 -7.227 6.904 1.00 1.14 H new ATOM 541 N ASP A 37 -11.688 -2.050 6.477 1.00 0.70 N ATOM 542 CA ASP A 37 -12.465 -0.929 6.992 1.00 0.77 C ATOM 543 C ASP A 37 -12.532 0.166 5.946 1.00 0.71 C ATOM 544 O ASP A 37 -13.490 0.925 5.883 1.00 0.80 O ATOM 545 CB ASP A 37 -11.811 -0.390 8.272 1.00 0.85 C ATOM 546 CG ASP A 37 -12.675 0.585 9.039 1.00 1.48 C ATOM 547 OD1 ASP A 37 -12.591 1.808 8.743 1.00 2.27 O ATOM 548 OD2 ASP A 37 -13.471 0.179 9.894 1.00 1.64 O ATOM 0 H ASP A 37 -10.708 -2.040 6.760 1.00 0.70 H new ATOM 0 HA ASP A 37 -13.476 -1.266 7.223 1.00 0.77 H new ATOM 0 HB2 ASP A 37 -11.562 -1.229 8.922 1.00 0.85 H new ATOM 0 HB3 ASP A 37 -10.873 0.099 8.010 1.00 0.85 H new ATOM 553 N ILE A 38 -11.530 0.198 5.077 1.00 0.62 N ATOM 554 CA ILE A 38 -11.477 1.192 4.008 1.00 0.65 C ATOM 555 C ILE A 38 -11.954 0.595 2.680 1.00 0.69 C ATOM 556 O ILE A 38 -11.759 1.180 1.609 1.00 0.75 O ATOM 557 CB ILE A 38 -10.059 1.827 3.820 1.00 0.61 C ATOM 558 CG1 ILE A 38 -9.010 0.740 3.501 1.00 0.53 C ATOM 559 CG2 ILE A 38 -9.666 2.623 5.059 1.00 0.67 C ATOM 560 CD1 ILE A 38 -7.614 1.253 3.204 1.00 0.56 C ATOM 0 H ILE A 38 -10.743 -0.451 5.090 1.00 0.62 H new ATOM 0 HA ILE A 38 -12.150 1.993 4.315 1.00 0.65 H new ATOM 0 HB ILE A 38 -10.095 2.512 2.973 1.00 0.61 H new ATOM 0 HG12 ILE A 38 -8.955 0.053 4.345 1.00 0.53 H new ATOM 0 HG13 ILE A 38 -9.357 0.164 2.644 1.00 0.53 H new ATOM 0 HG21 ILE A 38 -8.677 3.059 4.913 1.00 0.67 H new ATOM 0 HG22 ILE A 38 -10.392 3.419 5.226 1.00 0.67 H new ATOM 0 HG23 ILE A 38 -9.647 1.962 5.925 1.00 0.67 H new ATOM 0 HD11 ILE A 38 -6.954 0.411 2.993 1.00 0.56 H new ATOM 0 HD12 ILE A 38 -7.646 1.915 2.338 1.00 0.56 H new ATOM 0 HD13 ILE A 38 -7.237 1.802 4.067 1.00 0.56 H new ATOM 572 N GLY A 39 -12.628 -0.540 2.776 1.00 0.72 N ATOM 573 CA GLY A 39 -13.182 -1.219 1.616 1.00 0.81 C ATOM 574 C GLY A 39 -12.135 -1.734 0.633 1.00 0.67 C ATOM 575 O GLY A 39 -12.415 -1.876 -0.556 1.00 0.72 O ATOM 0 H GLY A 39 -12.806 -1.016 3.660 1.00 0.72 H new ATOM 0 HA2 GLY A 39 -13.789 -2.058 1.956 1.00 0.81 H new ATOM 0 HA3 GLY A 39 -13.850 -0.534 1.093 1.00 0.81 H new ATOM 579 N TYR A 40 -10.948 -2.028 1.107 1.00 0.57 N ATOM 580 CA TYR A 40 -9.918 -2.513 0.225 1.00 0.54 C ATOM 581 C TYR A 40 -9.851 -4.003 0.208 1.00 0.64 C ATOM 582 O TYR A 40 -9.542 -4.638 1.220 1.00 0.79 O ATOM 583 CB TYR A 40 -8.545 -1.894 0.494 1.00 0.55 C ATOM 584 CG TYR A 40 -8.185 -0.924 -0.578 1.00 0.55 C ATOM 585 CD1 TYR A 40 -8.873 0.273 -0.744 1.00 0.71 C ATOM 586 CD2 TYR A 40 -7.210 -1.243 -1.479 1.00 0.68 C ATOM 587 CE1 TYR A 40 -8.567 1.119 -1.791 1.00 0.87 C ATOM 588 CE2 TYR A 40 -6.914 -0.423 -2.525 1.00 0.82 C ATOM 589 CZ TYR A 40 -7.582 0.746 -2.685 1.00 0.89 C ATOM 590 OH TYR A 40 -7.282 1.527 -3.757 1.00 1.12 O ATOM 0 H TYR A 40 -10.675 -1.941 2.086 1.00 0.57 H new ATOM 0 HA TYR A 40 -10.209 -2.182 -0.772 1.00 0.54 H new ATOM 0 HB2 TYR A 40 -8.551 -1.390 1.460 1.00 0.55 H new ATOM 0 HB3 TYR A 40 -7.791 -2.679 0.549 1.00 0.55 H new ATOM 0 HD1 TYR A 40 -9.653 0.543 -0.048 1.00 0.71 H new ATOM 0 HD2 TYR A 40 -6.662 -2.166 -1.359 1.00 0.68 H new ATOM 0 HE1 TYR A 40 -9.089 2.057 -1.909 1.00 0.87 H new ATOM 0 HE2 TYR A 40 -6.145 -0.705 -3.229 1.00 0.82 H new ATOM 0 HH TYR A 40 -6.993 2.411 -3.447 1.00 1.12 H new ATOM 600 N ASP A 41 -10.183 -4.561 -0.922 1.00 0.68 N ATOM 601 CA ASP A 41 -10.147 -5.989 -1.111 1.00 0.90 C ATOM 602 C ASP A 41 -8.772 -6.367 -1.611 1.00 1.04 C ATOM 603 O ASP A 41 -7.961 -5.492 -1.934 1.00 1.93 O ATOM 604 CB ASP A 41 -11.195 -6.445 -2.143 1.00 1.00 C ATOM 605 CG ASP A 41 -10.778 -6.141 -3.566 1.00 1.48 C ATOM 606 OD1 ASP A 41 -10.791 -4.969 -3.954 1.00 2.20 O ATOM 607 OD2 ASP A 41 -10.417 -7.080 -4.301 1.00 2.00 O ATOM 0 H ASP A 41 -10.488 -4.038 -1.743 1.00 0.68 H new ATOM 0 HA ASP A 41 -10.370 -6.475 -0.161 1.00 0.90 H new ATOM 0 HB2 ASP A 41 -11.361 -7.517 -2.038 1.00 1.00 H new ATOM 0 HB3 ASP A 41 -12.145 -5.953 -1.933 1.00 1.00 H new ATOM 612 N SER A 42 -8.540 -7.641 -1.682 1.00 0.72 N ATOM 613 CA SER A 42 -7.313 -8.245 -2.135 1.00 0.68 C ATOM 614 C SER A 42 -6.799 -7.680 -3.487 1.00 0.54 C ATOM 615 O SER A 42 -5.614 -7.356 -3.616 1.00 0.51 O ATOM 616 CB SER A 42 -7.558 -9.739 -2.218 1.00 0.82 C ATOM 617 OG SER A 42 -8.822 -9.969 -2.919 1.00 0.86 O ATOM 0 H SER A 42 -9.239 -8.332 -1.411 1.00 0.72 H new ATOM 0 HA SER A 42 -6.520 -8.010 -1.425 1.00 0.68 H new ATOM 0 HB2 SER A 42 -6.739 -10.227 -2.746 1.00 0.82 H new ATOM 0 HB3 SER A 42 -7.596 -10.172 -1.218 1.00 0.82 H new ATOM 622 N LEU A 43 -7.696 -7.509 -4.461 1.00 0.52 N ATOM 623 CA LEU A 43 -7.308 -7.067 -5.800 1.00 0.48 C ATOM 624 C LEU A 43 -6.892 -5.615 -5.749 1.00 0.39 C ATOM 625 O LEU A 43 -5.824 -5.250 -6.247 1.00 0.37 O ATOM 626 CB LEU A 43 -8.474 -7.282 -6.810 1.00 0.64 C ATOM 627 CG LEU A 43 -8.176 -7.167 -8.339 1.00 0.83 C ATOM 628 CD1 LEU A 43 -9.390 -7.623 -9.123 1.00 1.64 C ATOM 629 CD2 LEU A 43 -7.807 -5.738 -8.776 1.00 1.57 C ATOM 0 H LEU A 43 -8.697 -7.670 -4.346 1.00 0.52 H new ATOM 0 HA LEU A 43 -6.463 -7.663 -6.144 1.00 0.48 H new ATOM 0 HB2 LEU A 43 -8.889 -8.273 -6.628 1.00 0.64 H new ATOM 0 HB3 LEU A 43 -9.255 -6.560 -6.571 1.00 0.64 H new ATOM 0 HG LEU A 43 -7.314 -7.802 -8.543 1.00 0.83 H new ATOM 0 HD11 LEU A 43 -9.185 -7.544 -10.191 1.00 1.64 H new ATOM 0 HD12 LEU A 43 -9.616 -8.660 -8.873 1.00 1.64 H new ATOM 0 HD13 LEU A 43 -10.244 -6.994 -8.870 1.00 1.64 H new ATOM 0 HD21 LEU A 43 -7.612 -5.724 -9.848 1.00 1.57 H new ATOM 0 HD22 LEU A 43 -8.633 -5.063 -8.549 1.00 1.57 H new ATOM 0 HD23 LEU A 43 -6.915 -5.413 -8.241 1.00 1.57 H new ATOM 641 N ALA A 44 -7.708 -4.798 -5.141 1.00 0.41 N ATOM 642 CA ALA A 44 -7.404 -3.397 -5.046 1.00 0.39 C ATOM 643 C ALA A 44 -6.121 -3.183 -4.239 1.00 0.34 C ATOM 644 O ALA A 44 -5.255 -2.412 -4.635 1.00 0.35 O ATOM 645 CB ALA A 44 -8.578 -2.639 -4.451 1.00 0.49 C ATOM 0 H ALA A 44 -8.587 -5.078 -4.705 1.00 0.41 H new ATOM 0 HA ALA A 44 -7.232 -3.002 -6.047 1.00 0.39 H new ATOM 0 HB1 ALA A 44 -8.331 -1.579 -4.386 1.00 0.49 H new ATOM 0 HB2 ALA A 44 -9.455 -2.769 -5.086 1.00 0.49 H new ATOM 0 HB3 ALA A 44 -8.792 -3.024 -3.454 1.00 0.49 H new ATOM 651 N LEU A 45 -5.986 -3.936 -3.152 1.00 0.37 N ATOM 652 CA LEU A 45 -4.839 -3.843 -2.245 1.00 0.42 C ATOM 653 C LEU A 45 -3.552 -4.212 -2.990 1.00 0.39 C ATOM 654 O LEU A 45 -2.546 -3.488 -2.929 1.00 0.43 O ATOM 655 CB LEU A 45 -5.067 -4.799 -1.035 1.00 0.54 C ATOM 656 CG LEU A 45 -4.135 -4.695 0.206 1.00 0.57 C ATOM 657 CD1 LEU A 45 -4.580 -5.670 1.258 1.00 0.75 C ATOM 658 CD2 LEU A 45 -2.692 -4.986 -0.118 1.00 0.94 C ATOM 0 H LEU A 45 -6.673 -4.635 -2.870 1.00 0.37 H new ATOM 0 HA LEU A 45 -4.740 -2.821 -1.879 1.00 0.42 H new ATOM 0 HB2 LEU A 45 -6.090 -4.651 -0.689 1.00 0.54 H new ATOM 0 HB3 LEU A 45 -5.002 -5.821 -1.409 1.00 0.54 H new ATOM 0 HG LEU A 45 -4.205 -3.666 0.559 1.00 0.57 H new ATOM 0 HD11 LEU A 45 -3.924 -5.594 2.125 1.00 0.75 H new ATOM 0 HD12 LEU A 45 -5.604 -5.442 1.556 1.00 0.75 H new ATOM 0 HD13 LEU A 45 -4.536 -6.683 0.858 1.00 0.75 H new ATOM 0 HD21 LEU A 45 -2.091 -4.898 0.787 1.00 0.94 H new ATOM 0 HD22 LEU A 45 -2.605 -5.998 -0.514 1.00 0.94 H new ATOM 0 HD23 LEU A 45 -2.335 -4.273 -0.861 1.00 0.94 H new ATOM 670 N MET A 46 -3.583 -5.336 -3.685 1.00 0.36 N ATOM 671 CA MET A 46 -2.403 -5.830 -4.396 1.00 0.41 C ATOM 672 C MET A 46 -1.972 -4.838 -5.462 1.00 0.39 C ATOM 673 O MET A 46 -0.782 -4.665 -5.708 1.00 0.49 O ATOM 674 CB MET A 46 -2.663 -7.226 -5.010 1.00 0.43 C ATOM 675 CG MET A 46 -3.607 -7.237 -6.204 1.00 0.34 C ATOM 676 SD MET A 46 -2.770 -6.974 -7.791 1.00 0.73 S ATOM 677 CE MET A 46 -4.172 -6.956 -8.910 1.00 1.38 C ATOM 0 H MET A 46 -4.409 -5.928 -3.776 1.00 0.36 H new ATOM 0 HA MET A 46 -1.592 -5.934 -3.676 1.00 0.41 H new ATOM 0 HB2 MET A 46 -1.709 -7.655 -5.316 1.00 0.43 H new ATOM 0 HB3 MET A 46 -3.072 -7.876 -4.237 1.00 0.43 H new ATOM 0 HG2 MET A 46 -4.132 -8.192 -6.233 1.00 0.34 H new ATOM 0 HG3 MET A 46 -4.362 -6.462 -6.068 1.00 0.34 H new ATOM 0 HE1 MET A 46 -4.056 -7.747 -9.651 1.00 1.38 H new ATOM 0 HE2 MET A 46 -5.090 -7.120 -8.346 1.00 1.38 H new ATOM 0 HE3 MET A 46 -4.223 -5.991 -9.414 1.00 1.38 H new ATOM 687 N GLU A 47 -2.950 -4.158 -6.047 1.00 0.31 N ATOM 688 CA GLU A 47 -2.711 -3.210 -7.097 1.00 0.37 C ATOM 689 C GLU A 47 -2.070 -1.939 -6.522 1.00 0.34 C ATOM 690 O GLU A 47 -1.273 -1.282 -7.192 1.00 0.38 O ATOM 691 CB GLU A 47 -4.025 -2.927 -7.838 1.00 0.44 C ATOM 692 CG GLU A 47 -3.892 -2.041 -9.059 1.00 0.62 C ATOM 693 CD GLU A 47 -2.962 -2.599 -10.117 1.00 0.99 C ATOM 694 OE1 GLU A 47 -1.734 -2.477 -9.973 1.00 1.76 O ATOM 695 OE2 GLU A 47 -3.435 -3.199 -11.100 1.00 1.45 O ATOM 0 H GLU A 47 -3.933 -4.258 -5.796 1.00 0.31 H new ATOM 0 HA GLU A 47 -2.007 -3.619 -7.822 1.00 0.37 H new ATOM 0 HB2 GLU A 47 -4.465 -3.877 -8.143 1.00 0.44 H new ATOM 0 HB3 GLU A 47 -4.723 -2.461 -7.143 1.00 0.44 H new ATOM 0 HG2 GLU A 47 -4.879 -1.891 -9.497 1.00 0.62 H new ATOM 0 HG3 GLU A 47 -3.529 -1.061 -8.748 1.00 0.62 H new ATOM 702 N THR A 48 -2.407 -1.611 -5.274 1.00 0.32 N ATOM 703 CA THR A 48 -1.777 -0.509 -4.568 1.00 0.33 C ATOM 704 C THR A 48 -0.282 -0.815 -4.429 1.00 0.32 C ATOM 705 O THR A 48 0.578 -0.025 -4.854 1.00 0.35 O ATOM 706 CB THR A 48 -2.355 -0.388 -3.147 1.00 0.38 C ATOM 707 OG1 THR A 48 -3.779 -0.338 -3.194 1.00 0.49 O ATOM 708 CG2 THR A 48 -1.821 0.862 -2.458 1.00 0.41 C ATOM 0 H THR A 48 -3.119 -2.101 -4.733 1.00 0.32 H new ATOM 0 HA THR A 48 -1.951 0.414 -5.122 1.00 0.33 H new ATOM 0 HB THR A 48 -2.047 -1.265 -2.578 1.00 0.38 H new ATOM 0 HG1 THR A 48 -4.062 0.278 -3.902 1.00 0.49 H new ATOM 0 HG21 THR A 48 -2.240 0.931 -1.454 1.00 0.41 H new ATOM 0 HG22 THR A 48 -0.734 0.806 -2.394 1.00 0.41 H new ATOM 0 HG23 THR A 48 -2.106 1.744 -3.032 1.00 0.41 H new ATOM 716 N ALA A 49 0.008 -1.970 -3.828 1.00 0.32 N ATOM 717 CA ALA A 49 1.370 -2.413 -3.604 1.00 0.33 C ATOM 718 C ALA A 49 2.136 -2.492 -4.907 1.00 0.30 C ATOM 719 O ALA A 49 3.135 -1.811 -5.071 1.00 0.29 O ATOM 720 CB ALA A 49 1.392 -3.763 -2.914 1.00 0.40 C ATOM 0 H ALA A 49 -0.700 -2.619 -3.486 1.00 0.32 H new ATOM 0 HA ALA A 49 1.853 -1.679 -2.958 1.00 0.33 H new ATOM 0 HB1 ALA A 49 2.425 -4.074 -2.757 1.00 0.40 H new ATOM 0 HB2 ALA A 49 0.885 -3.688 -1.952 1.00 0.40 H new ATOM 0 HB3 ALA A 49 0.882 -4.498 -3.537 1.00 0.40 H new ATOM 726 N ALA A 50 1.601 -3.253 -5.859 1.00 0.31 N ATOM 727 CA ALA A 50 2.264 -3.517 -7.143 1.00 0.35 C ATOM 728 C ALA A 50 2.550 -2.249 -7.916 1.00 0.33 C ATOM 729 O ALA A 50 3.534 -2.179 -8.680 1.00 0.37 O ATOM 730 CB ALA A 50 1.433 -4.462 -7.981 1.00 0.44 C ATOM 0 H ALA A 50 0.693 -3.707 -5.766 1.00 0.31 H new ATOM 0 HA ALA A 50 3.224 -3.982 -6.917 1.00 0.35 H new ATOM 0 HB1 ALA A 50 1.938 -4.647 -8.929 1.00 0.44 H new ATOM 0 HB2 ALA A 50 1.305 -5.404 -7.448 1.00 0.44 H new ATOM 0 HB3 ALA A 50 0.456 -4.017 -8.171 1.00 0.44 H new ATOM 736 N ARG A 51 1.713 -1.245 -7.698 1.00 0.31 N ATOM 737 CA ARG A 51 1.853 0.042 -8.335 1.00 0.36 C ATOM 738 C ARG A 51 3.177 0.649 -7.884 1.00 0.30 C ATOM 739 O ARG A 51 4.053 0.957 -8.694 1.00 0.34 O ATOM 740 CB ARG A 51 0.716 0.961 -7.872 1.00 0.46 C ATOM 741 CG ARG A 51 0.455 2.133 -8.777 1.00 0.91 C ATOM 742 CD ARG A 51 -0.833 1.929 -9.565 1.00 1.03 C ATOM 743 NE ARG A 51 -0.907 0.613 -10.211 1.00 1.65 N ATOM 744 CZ ARG A 51 -0.930 0.401 -11.530 1.00 2.23 C ATOM 745 NH1 ARG A 51 -0.802 1.409 -12.382 1.00 2.58 N ATOM 746 NH2 ARG A 51 -1.097 -0.821 -11.982 1.00 3.05 N ATOM 0 H ARG A 51 0.914 -1.308 -7.068 1.00 0.31 H new ATOM 0 HA ARG A 51 1.822 -0.068 -9.419 1.00 0.36 H new ATOM 0 HB2 ARG A 51 -0.198 0.373 -7.787 1.00 0.46 H new ATOM 0 HB3 ARG A 51 0.950 1.333 -6.874 1.00 0.46 H new ATOM 0 HG2 ARG A 51 0.385 3.046 -8.186 1.00 0.91 H new ATOM 0 HG3 ARG A 51 1.291 2.261 -9.464 1.00 0.91 H new ATOM 0 HD2 ARG A 51 -1.685 2.047 -8.895 1.00 1.03 H new ATOM 0 HD3 ARG A 51 -0.915 2.706 -10.325 1.00 1.03 H new ATOM 0 HE ARG A 51 -0.944 -0.206 -9.604 1.00 1.65 H new ATOM 0 HH11 ARG A 51 -0.684 2.360 -12.033 1.00 2.58 H new ATOM 0 HH12 ARG A 51 -0.821 1.233 -13.387 1.00 2.58 H new ATOM 0 HH21 ARG A 51 -1.207 -1.596 -11.328 1.00 3.05 H new ATOM 0 HH22 ARG A 51 -1.116 -0.995 -12.987 1.00 3.05 H new ATOM 760 N LEU A 52 3.314 0.769 -6.574 1.00 0.25 N ATOM 761 CA LEU A 52 4.490 1.335 -5.943 1.00 0.24 C ATOM 762 C LEU A 52 5.714 0.444 -6.093 1.00 0.22 C ATOM 763 O LEU A 52 6.824 0.948 -6.305 1.00 0.26 O ATOM 764 CB LEU A 52 4.210 1.641 -4.478 1.00 0.28 C ATOM 765 CG LEU A 52 3.129 2.690 -4.232 1.00 0.35 C ATOM 766 CD1 LEU A 52 2.876 2.861 -2.747 1.00 0.43 C ATOM 767 CD2 LEU A 52 3.526 4.018 -4.863 1.00 0.41 C ATOM 0 H LEU A 52 2.599 0.471 -5.911 1.00 0.25 H new ATOM 0 HA LEU A 52 4.719 2.268 -6.458 1.00 0.24 H new ATOM 0 HB2 LEU A 52 3.918 0.717 -3.979 1.00 0.28 H new ATOM 0 HB3 LEU A 52 5.135 1.978 -4.010 1.00 0.28 H new ATOM 0 HG LEU A 52 2.205 2.347 -4.697 1.00 0.35 H new ATOM 0 HD11 LEU A 52 2.102 3.613 -2.594 1.00 0.43 H new ATOM 0 HD12 LEU A 52 2.549 1.912 -2.322 1.00 0.43 H new ATOM 0 HD13 LEU A 52 3.795 3.181 -2.256 1.00 0.43 H new ATOM 0 HD21 LEU A 52 2.745 4.756 -4.679 1.00 0.41 H new ATOM 0 HD22 LEU A 52 4.462 4.364 -4.425 1.00 0.41 H new ATOM 0 HD23 LEU A 52 3.655 3.886 -5.937 1.00 0.41 H new ATOM 779 N GLU A 53 5.507 -0.877 -5.997 1.00 0.20 N ATOM 780 CA GLU A 53 6.589 -1.853 -6.133 1.00 0.25 C ATOM 781 C GLU A 53 7.313 -1.659 -7.438 1.00 0.29 C ATOM 782 O GLU A 53 8.503 -1.375 -7.461 1.00 0.32 O ATOM 783 CB GLU A 53 6.079 -3.294 -6.089 1.00 0.28 C ATOM 784 CG GLU A 53 5.503 -3.764 -4.773 1.00 0.30 C ATOM 785 CD GLU A 53 5.072 -5.207 -4.875 1.00 0.36 C ATOM 786 OE1 GLU A 53 5.897 -6.102 -4.660 1.00 0.50 O ATOM 787 OE2 GLU A 53 3.882 -5.476 -5.106 1.00 0.55 O ATOM 0 H GLU A 53 4.592 -1.293 -5.824 1.00 0.20 H new ATOM 0 HA GLU A 53 7.259 -1.687 -5.289 1.00 0.25 H new ATOM 0 HB2 GLU A 53 5.314 -3.409 -6.857 1.00 0.28 H new ATOM 0 HB3 GLU A 53 6.902 -3.956 -6.357 1.00 0.28 H new ATOM 0 HG2 GLU A 53 6.246 -3.654 -3.983 1.00 0.30 H new ATOM 0 HG3 GLU A 53 4.651 -3.142 -4.498 1.00 0.30 H new ATOM 794 N SER A 54 6.577 -1.760 -8.515 1.00 0.35 N ATOM 795 CA SER A 54 7.143 -1.643 -9.846 1.00 0.46 C ATOM 796 C SER A 54 7.717 -0.242 -10.087 1.00 0.42 C ATOM 797 O SER A 54 8.764 -0.085 -10.717 1.00 0.46 O ATOM 798 CB SER A 54 6.070 -1.963 -10.878 1.00 0.61 C ATOM 799 OG SER A 54 5.484 -3.236 -10.612 1.00 1.51 O ATOM 0 H SER A 54 5.571 -1.925 -8.501 1.00 0.35 H new ATOM 0 HA SER A 54 7.964 -2.353 -9.940 1.00 0.46 H new ATOM 0 HB2 SER A 54 5.300 -1.191 -10.862 1.00 0.61 H new ATOM 0 HB3 SER A 54 6.505 -1.958 -11.877 1.00 0.61 H new ATOM 0 HG SER A 54 4.765 -3.134 -9.954 1.00 1.51 H new ATOM 805 N ARG A 55 7.068 0.749 -9.497 1.00 0.40 N ATOM 806 CA ARG A 55 7.402 2.153 -9.691 1.00 0.45 C ATOM 807 C ARG A 55 8.794 2.509 -9.151 1.00 0.43 C ATOM 808 O ARG A 55 9.462 3.385 -9.689 1.00 0.49 O ATOM 809 CB ARG A 55 6.319 3.029 -9.047 1.00 0.54 C ATOM 810 CG ARG A 55 6.484 4.521 -9.245 1.00 0.70 C ATOM 811 CD ARG A 55 5.320 5.282 -8.633 1.00 1.09 C ATOM 812 NE ARG A 55 4.026 4.983 -9.286 1.00 1.64 N ATOM 813 CZ ARG A 55 2.847 5.573 -8.969 1.00 2.34 C ATOM 814 NH1 ARG A 55 2.813 6.550 -8.062 1.00 2.65 N ATOM 815 NH2 ARG A 55 1.721 5.211 -9.599 1.00 3.15 N ATOM 0 H ARG A 55 6.284 0.600 -8.862 1.00 0.40 H new ATOM 0 HA ARG A 55 7.435 2.344 -10.764 1.00 0.45 H new ATOM 0 HB2 ARG A 55 5.350 2.732 -9.448 1.00 0.54 H new ATOM 0 HB3 ARG A 55 6.298 2.822 -7.977 1.00 0.54 H new ATOM 0 HG2 ARG A 55 7.418 4.851 -8.791 1.00 0.70 H new ATOM 0 HG3 ARG A 55 6.551 4.745 -10.310 1.00 0.70 H new ATOM 0 HD2 ARG A 55 5.251 5.038 -7.573 1.00 1.09 H new ATOM 0 HD3 ARG A 55 5.517 6.352 -8.701 1.00 1.09 H new ATOM 0 HE ARG A 55 4.021 4.283 -10.028 1.00 1.64 H new ATOM 0 HH11 ARG A 55 3.674 6.853 -7.607 1.00 2.65 H new ATOM 0 HH12 ARG A 55 1.926 6.994 -7.824 1.00 2.65 H new ATOM 0 HH21 ARG A 55 1.749 4.490 -10.319 1.00 3.15 H new ATOM 0 HH22 ARG A 55 0.836 5.657 -9.358 1.00 3.15 H new ATOM 829 N TYR A 56 9.222 1.858 -8.084 1.00 0.40 N ATOM 830 CA TYR A 56 10.552 2.136 -7.545 1.00 0.48 C ATOM 831 C TYR A 56 11.425 0.905 -7.620 1.00 0.49 C ATOM 832 O TYR A 56 12.466 0.833 -6.994 1.00 0.63 O ATOM 833 CB TYR A 56 10.484 2.667 -6.111 1.00 0.57 C ATOM 834 CG TYR A 56 9.597 3.889 -5.966 1.00 0.62 C ATOM 835 CD1 TYR A 56 10.040 5.139 -6.381 1.00 0.83 C ATOM 836 CD2 TYR A 56 8.314 3.789 -5.443 1.00 0.58 C ATOM 837 CE1 TYR A 56 9.234 6.253 -6.274 1.00 0.94 C ATOM 838 CE2 TYR A 56 7.499 4.898 -5.339 1.00 0.69 C ATOM 839 CZ TYR A 56 7.965 6.129 -5.753 1.00 0.87 C ATOM 840 OH TYR A 56 7.152 7.243 -5.661 1.00 1.01 O ATOM 0 H TYR A 56 8.688 1.150 -7.580 1.00 0.40 H new ATOM 0 HA TYR A 56 10.999 2.917 -8.160 1.00 0.48 H new ATOM 0 HB2 TYR A 56 10.114 1.878 -5.456 1.00 0.57 H new ATOM 0 HB3 TYR A 56 11.491 2.915 -5.774 1.00 0.57 H new ATOM 0 HD1 TYR A 56 11.033 5.240 -6.794 1.00 0.83 H new ATOM 0 HD2 TYR A 56 7.948 2.828 -5.112 1.00 0.58 H new ATOM 0 HE1 TYR A 56 9.596 7.218 -6.597 1.00 0.94 H new ATOM 0 HE2 TYR A 56 6.502 4.803 -4.936 1.00 0.69 H new ATOM 0 HH TYR A 56 6.289 6.987 -5.273 1.00 1.01 H new ATOM 850 N GLY A 57 10.987 -0.056 -8.402 1.00 0.42 N ATOM 851 CA GLY A 57 11.735 -1.278 -8.595 1.00 0.47 C ATOM 852 C GLY A 57 11.967 -2.054 -7.308 1.00 0.48 C ATOM 853 O GLY A 57 13.104 -2.441 -6.997 1.00 0.64 O ATOM 0 H GLY A 57 10.109 -0.014 -8.919 1.00 0.42 H new ATOM 0 HA2 GLY A 57 11.202 -1.913 -9.303 1.00 0.47 H new ATOM 0 HA3 GLY A 57 12.699 -1.038 -9.045 1.00 0.47 H new ATOM 857 N VAL A 58 10.923 -2.262 -6.560 1.00 0.37 N ATOM 858 CA VAL A 58 10.995 -3.011 -5.332 1.00 0.39 C ATOM 859 C VAL A 58 9.994 -4.140 -5.358 1.00 0.37 C ATOM 860 O VAL A 58 9.245 -4.276 -6.330 1.00 0.39 O ATOM 861 CB VAL A 58 10.832 -2.149 -4.045 1.00 0.47 C ATOM 862 CG1 VAL A 58 11.950 -1.141 -3.931 1.00 0.61 C ATOM 863 CG2 VAL A 58 9.482 -1.447 -4.001 1.00 0.50 C ATOM 0 H VAL A 58 9.990 -1.916 -6.783 1.00 0.37 H new ATOM 0 HA VAL A 58 12.007 -3.413 -5.278 1.00 0.39 H new ATOM 0 HB VAL A 58 10.881 -2.828 -3.194 1.00 0.47 H new ATOM 0 HG11 VAL A 58 11.816 -0.550 -3.025 1.00 0.61 H new ATOM 0 HG12 VAL A 58 12.906 -1.662 -3.886 1.00 0.61 H new ATOM 0 HG13 VAL A 58 11.936 -0.482 -4.799 1.00 0.61 H new ATOM 0 HG21 VAL A 58 9.409 -0.856 -3.088 1.00 0.50 H new ATOM 0 HG22 VAL A 58 9.385 -0.791 -4.866 1.00 0.50 H new ATOM 0 HG23 VAL A 58 8.685 -2.190 -4.018 1.00 0.50 H new ATOM 873 N SER A 59 9.972 -4.939 -4.330 1.00 0.42 N ATOM 874 CA SER A 59 9.100 -6.071 -4.284 1.00 0.50 C ATOM 875 C SER A 59 8.658 -6.381 -2.851 1.00 0.48 C ATOM 876 O SER A 59 9.361 -6.040 -1.887 1.00 0.61 O ATOM 877 CB SER A 59 9.816 -7.252 -4.930 1.00 0.68 C ATOM 878 OG SER A 59 11.170 -7.338 -4.461 1.00 1.55 O ATOM 0 H SER A 59 10.558 -4.822 -3.503 1.00 0.42 H new ATOM 0 HA SER A 59 8.186 -5.857 -4.838 1.00 0.50 H new ATOM 0 HB2 SER A 59 9.286 -8.176 -4.700 1.00 0.68 H new ATOM 0 HB3 SER A 59 9.807 -7.141 -6.014 1.00 0.68 H new ATOM 0 HG SER A 59 11.615 -8.102 -4.884 1.00 1.55 H new ATOM 884 N ILE A 60 7.491 -6.955 -2.725 1.00 0.42 N ATOM 885 CA ILE A 60 6.922 -7.383 -1.466 1.00 0.43 C ATOM 886 C ILE A 60 6.498 -8.841 -1.610 1.00 0.48 C ATOM 887 O ILE A 60 6.018 -9.232 -2.677 1.00 0.51 O ATOM 888 CB ILE A 60 5.654 -6.527 -1.132 1.00 0.39 C ATOM 889 CG1 ILE A 60 6.023 -5.053 -0.991 1.00 0.42 C ATOM 890 CG2 ILE A 60 4.929 -7.025 0.125 1.00 0.44 C ATOM 891 CD1 ILE A 60 4.841 -4.156 -0.747 1.00 0.50 C ATOM 0 H ILE A 60 6.885 -7.146 -3.523 1.00 0.42 H new ATOM 0 HA ILE A 60 7.657 -7.263 -0.670 1.00 0.43 H new ATOM 0 HB ILE A 60 4.962 -6.640 -1.967 1.00 0.39 H new ATOM 0 HG12 ILE A 60 6.729 -4.941 -0.168 1.00 0.42 H new ATOM 0 HG13 ILE A 60 6.535 -4.727 -1.897 1.00 0.42 H new ATOM 0 HG21 ILE A 60 4.057 -6.399 0.314 1.00 0.44 H new ATOM 0 HG22 ILE A 60 4.610 -8.056 -0.024 1.00 0.44 H new ATOM 0 HG23 ILE A 60 5.605 -6.974 0.979 1.00 0.44 H new ATOM 0 HD11 ILE A 60 5.180 -3.124 -0.657 1.00 0.50 H new ATOM 0 HD12 ILE A 60 4.144 -4.238 -1.581 1.00 0.50 H new ATOM 0 HD13 ILE A 60 4.341 -4.455 0.174 1.00 0.50 H new ATOM 903 N PRO A 61 6.741 -9.690 -0.591 1.00 0.55 N ATOM 904 CA PRO A 61 6.257 -11.073 -0.600 1.00 0.61 C ATOM 905 C PRO A 61 4.729 -11.110 -0.740 1.00 0.52 C ATOM 906 O PRO A 61 4.010 -10.426 0.011 1.00 0.43 O ATOM 907 CB PRO A 61 6.688 -11.609 0.768 1.00 0.69 C ATOM 908 CG PRO A 61 7.843 -10.756 1.153 1.00 0.75 C ATOM 909 CD PRO A 61 7.535 -9.394 0.617 1.00 0.63 C ATOM 0 HA PRO A 61 6.651 -11.658 -1.431 1.00 0.61 H new ATOM 0 HB2 PRO A 61 5.880 -11.536 1.496 1.00 0.69 H new ATOM 0 HB3 PRO A 61 6.972 -12.660 0.711 1.00 0.69 H new ATOM 0 HG2 PRO A 61 7.969 -10.732 2.235 1.00 0.75 H new ATOM 0 HG3 PRO A 61 8.772 -11.141 0.733 1.00 0.75 H new ATOM 0 HD2 PRO A 61 6.973 -8.795 1.334 1.00 0.63 H new ATOM 0 HD3 PRO A 61 8.442 -8.838 0.379 1.00 0.63 H new ATOM 917 N ASP A 62 4.255 -11.897 -1.690 1.00 0.58 N ATOM 918 CA ASP A 62 2.823 -11.976 -2.048 1.00 0.57 C ATOM 919 C ASP A 62 1.949 -12.353 -0.849 1.00 0.48 C ATOM 920 O ASP A 62 0.892 -11.775 -0.637 1.00 0.49 O ATOM 921 CB ASP A 62 2.610 -12.967 -3.193 1.00 0.74 C ATOM 922 CG ASP A 62 1.191 -12.965 -3.741 1.00 1.16 C ATOM 923 OD1 ASP A 62 0.338 -13.750 -3.259 1.00 1.91 O ATOM 924 OD2 ASP A 62 0.921 -12.213 -4.698 1.00 1.38 O ATOM 0 H ASP A 62 4.848 -12.511 -2.249 1.00 0.58 H new ATOM 0 HA ASP A 62 2.517 -10.982 -2.375 1.00 0.57 H new ATOM 0 HB2 ASP A 62 3.303 -12.731 -4.001 1.00 0.74 H new ATOM 0 HB3 ASP A 62 2.855 -13.970 -2.845 1.00 0.74 H new ATOM 929 N ASP A 63 2.428 -13.263 -0.021 1.00 0.51 N ATOM 930 CA ASP A 63 1.660 -13.698 1.152 1.00 0.55 C ATOM 931 C ASP A 63 1.658 -12.622 2.216 1.00 0.45 C ATOM 932 O ASP A 63 0.717 -12.503 2.997 1.00 0.48 O ATOM 933 CB ASP A 63 2.216 -14.993 1.730 1.00 0.80 C ATOM 934 CG ASP A 63 1.511 -15.427 3.008 1.00 1.25 C ATOM 935 OD1 ASP A 63 0.284 -15.685 2.964 1.00 1.88 O ATOM 936 OD2 ASP A 63 2.156 -15.508 4.072 1.00 1.94 O ATOM 0 H ASP A 63 3.335 -13.717 -0.129 1.00 0.51 H new ATOM 0 HA ASP A 63 0.636 -13.879 0.825 1.00 0.55 H new ATOM 0 HB2 ASP A 63 2.126 -15.784 0.986 1.00 0.80 H new ATOM 0 HB3 ASP A 63 3.279 -14.866 1.934 1.00 0.80 H new ATOM 941 N VAL A 64 2.667 -11.776 2.190 1.00 0.43 N ATOM 942 CA VAL A 64 2.761 -10.718 3.160 1.00 0.43 C ATOM 943 C VAL A 64 1.800 -9.594 2.787 1.00 0.34 C ATOM 944 O VAL A 64 1.269 -8.909 3.648 1.00 0.37 O ATOM 945 CB VAL A 64 4.213 -10.195 3.367 1.00 0.57 C ATOM 946 CG1 VAL A 64 4.258 -9.076 4.402 1.00 0.66 C ATOM 947 CG2 VAL A 64 5.103 -11.328 3.818 1.00 0.70 C ATOM 0 H VAL A 64 3.427 -11.804 1.510 1.00 0.43 H new ATOM 0 HA VAL A 64 2.470 -11.132 4.125 1.00 0.43 H new ATOM 0 HB VAL A 64 4.566 -9.798 2.415 1.00 0.57 H new ATOM 0 HG11 VAL A 64 5.286 -8.733 4.523 1.00 0.66 H new ATOM 0 HG12 VAL A 64 3.636 -8.246 4.068 1.00 0.66 H new ATOM 0 HG13 VAL A 64 3.885 -9.448 5.356 1.00 0.66 H new ATOM 0 HG21 VAL A 64 6.118 -10.958 3.962 1.00 0.70 H new ATOM 0 HG22 VAL A 64 4.728 -11.733 4.758 1.00 0.70 H new ATOM 0 HG23 VAL A 64 5.106 -12.112 3.060 1.00 0.70 H new ATOM 957 N ALA A 65 1.508 -9.464 1.499 1.00 0.32 N ATOM 958 CA ALA A 65 0.499 -8.510 1.051 1.00 0.34 C ATOM 959 C ALA A 65 -0.892 -8.911 1.570 1.00 0.37 C ATOM 960 O ALA A 65 -1.806 -8.106 1.601 1.00 0.46 O ATOM 961 CB ALA A 65 0.504 -8.348 -0.461 1.00 0.42 C ATOM 0 H ALA A 65 1.950 -10.000 0.752 1.00 0.32 H new ATOM 0 HA ALA A 65 0.752 -7.537 1.472 1.00 0.34 H new ATOM 0 HB1 ALA A 65 -0.262 -7.629 -0.752 1.00 0.42 H new ATOM 0 HB2 ALA A 65 1.481 -7.989 -0.785 1.00 0.42 H new ATOM 0 HB3 ALA A 65 0.297 -9.310 -0.931 1.00 0.42 H new ATOM 967 N GLY A 66 -1.035 -10.176 1.970 1.00 0.39 N ATOM 968 CA GLY A 66 -2.279 -10.631 2.566 1.00 0.50 C ATOM 969 C GLY A 66 -2.137 -10.753 4.073 1.00 0.52 C ATOM 970 O GLY A 66 -3.081 -11.095 4.787 1.00 0.73 O ATOM 0 H GLY A 66 -0.311 -10.891 1.891 1.00 0.39 H new ATOM 0 HA2 GLY A 66 -3.080 -9.932 2.326 1.00 0.50 H new ATOM 0 HA3 GLY A 66 -2.560 -11.595 2.143 1.00 0.50 H new ATOM 974 N ARG A 67 -0.952 -10.460 4.547 1.00 0.42 N ATOM 975 CA ARG A 67 -0.597 -10.556 5.955 1.00 0.50 C ATOM 976 C ARG A 67 -0.694 -9.180 6.611 1.00 0.49 C ATOM 977 O ARG A 67 -0.802 -9.066 7.837 1.00 0.60 O ATOM 978 CB ARG A 67 0.833 -11.114 6.061 1.00 0.56 C ATOM 979 CG ARG A 67 1.415 -11.241 7.458 1.00 1.09 C ATOM 980 CD ARG A 67 2.853 -11.719 7.366 1.00 1.24 C ATOM 981 NE ARG A 67 3.583 -11.603 8.633 1.00 2.11 N ATOM 982 CZ ARG A 67 4.918 -11.601 8.733 1.00 2.57 C ATOM 983 NH1 ARG A 67 5.671 -11.891 7.668 1.00 2.21 N ATOM 984 NH2 ARG A 67 5.496 -11.354 9.898 1.00 3.62 N ATOM 0 H ARG A 67 -0.184 -10.140 3.957 1.00 0.42 H new ATOM 0 HA ARG A 67 -1.285 -11.224 6.474 1.00 0.50 H new ATOM 0 HB2 ARG A 67 0.849 -12.099 5.595 1.00 0.56 H new ATOM 0 HB3 ARG A 67 1.492 -10.474 5.475 1.00 0.56 H new ATOM 0 HG2 ARG A 67 1.372 -10.280 7.970 1.00 1.09 H new ATOM 0 HG3 ARG A 67 0.824 -11.943 8.047 1.00 1.09 H new ATOM 0 HD2 ARG A 67 2.863 -12.760 7.042 1.00 1.24 H new ATOM 0 HD3 ARG A 67 3.372 -11.142 6.601 1.00 1.24 H new ATOM 0 HE ARG A 67 3.039 -11.519 9.492 1.00 2.11 H new ATOM 0 HH11 ARG A 67 5.229 -12.115 6.776 1.00 2.21 H new ATOM 0 HH12 ARG A 67 6.688 -11.889 7.747 1.00 2.21 H new ATOM 0 HH21 ARG A 67 4.924 -11.165 10.721 1.00 3.62 H new ATOM 0 HH22 ARG A 67 6.513 -11.353 9.973 1.00 3.62 H new ATOM 998 N VAL A 68 -0.715 -8.156 5.788 1.00 0.44 N ATOM 999 CA VAL A 68 -0.754 -6.784 6.256 1.00 0.44 C ATOM 1000 C VAL A 68 -2.159 -6.394 6.709 1.00 0.52 C ATOM 1001 O VAL A 68 -3.172 -6.735 6.072 1.00 0.94 O ATOM 1002 CB VAL A 68 -0.235 -5.789 5.172 1.00 0.46 C ATOM 1003 CG1 VAL A 68 1.248 -5.997 4.921 1.00 0.50 C ATOM 1004 CG2 VAL A 68 -1.007 -5.941 3.870 1.00 0.57 C ATOM 0 H VAL A 68 -0.706 -8.249 4.772 1.00 0.44 H new ATOM 0 HA VAL A 68 -0.086 -6.721 7.115 1.00 0.44 H new ATOM 0 HB VAL A 68 -0.393 -4.779 5.549 1.00 0.46 H new ATOM 0 HG11 VAL A 68 1.591 -5.294 4.162 1.00 0.50 H new ATOM 0 HG12 VAL A 68 1.800 -5.831 5.846 1.00 0.50 H new ATOM 0 HG13 VAL A 68 1.419 -7.016 4.575 1.00 0.50 H new ATOM 0 HG21 VAL A 68 -0.622 -5.235 3.134 1.00 0.57 H new ATOM 0 HG22 VAL A 68 -0.889 -6.957 3.494 1.00 0.57 H new ATOM 0 HG23 VAL A 68 -2.064 -5.740 4.048 1.00 0.57 H new ATOM 1014 N ASP A 69 -2.229 -5.737 7.831 1.00 0.40 N ATOM 1015 CA ASP A 69 -3.497 -5.337 8.389 1.00 0.57 C ATOM 1016 C ASP A 69 -3.846 -3.923 7.943 1.00 0.40 C ATOM 1017 O ASP A 69 -4.927 -3.676 7.400 1.00 0.48 O ATOM 1018 CB ASP A 69 -3.488 -5.455 9.943 1.00 0.94 C ATOM 1019 CG ASP A 69 -2.572 -4.461 10.662 1.00 1.52 C ATOM 1020 OD1 ASP A 69 -1.453 -4.192 10.169 1.00 1.76 O ATOM 1021 OD2 ASP A 69 -2.957 -3.937 11.734 1.00 2.46 O ATOM 0 H ASP A 69 -1.417 -5.463 8.385 1.00 0.40 H new ATOM 0 HA ASP A 69 -4.267 -6.012 8.016 1.00 0.57 H new ATOM 0 HB2 ASP A 69 -4.506 -5.318 10.309 1.00 0.94 H new ATOM 0 HB3 ASP A 69 -3.185 -6.466 10.214 1.00 0.94 H new ATOM 1026 N THR A 70 -2.926 -3.034 8.124 1.00 0.35 N ATOM 1027 CA THR A 70 -3.103 -1.645 7.844 1.00 0.30 C ATOM 1028 C THR A 70 -2.210 -1.209 6.681 1.00 0.26 C ATOM 1029 O THR A 70 -1.177 -1.849 6.414 1.00 0.26 O ATOM 1030 CB THR A 70 -2.758 -0.845 9.115 1.00 0.44 C ATOM 1031 OG1 THR A 70 -1.516 -1.349 9.667 1.00 0.54 O ATOM 1032 CG2 THR A 70 -3.862 -0.972 10.152 1.00 0.52 C ATOM 0 H THR A 70 -1.999 -3.261 8.483 1.00 0.35 H new ATOM 0 HA THR A 70 -4.137 -1.458 7.555 1.00 0.30 H new ATOM 0 HB THR A 70 -2.655 0.208 8.851 1.00 0.44 H new ATOM 0 HG1 THR A 70 -1.289 -0.844 10.475 1.00 0.54 H new ATOM 0 HG21 THR A 70 -3.595 -0.399 11.040 1.00 0.52 H new ATOM 0 HG22 THR A 70 -4.795 -0.588 9.739 1.00 0.52 H new ATOM 0 HG23 THR A 70 -3.989 -2.020 10.422 1.00 0.52 H new ATOM 1040 N PRO A 71 -2.594 -0.135 5.948 1.00 0.27 N ATOM 1041 CA PRO A 71 -1.786 0.408 4.853 1.00 0.28 C ATOM 1042 C PRO A 71 -0.413 0.823 5.348 1.00 0.27 C ATOM 1043 O PRO A 71 0.558 0.728 4.624 1.00 0.30 O ATOM 1044 CB PRO A 71 -2.581 1.630 4.386 1.00 0.33 C ATOM 1045 CG PRO A 71 -3.973 1.343 4.801 1.00 0.35 C ATOM 1046 CD PRO A 71 -3.857 0.609 6.100 1.00 0.33 C ATOM 0 HA PRO A 71 -1.614 -0.317 4.058 1.00 0.28 H new ATOM 0 HB2 PRO A 71 -2.210 2.546 4.846 1.00 0.33 H new ATOM 0 HB3 PRO A 71 -2.507 1.763 3.307 1.00 0.33 H new ATOM 0 HG2 PRO A 71 -4.545 2.263 4.919 1.00 0.35 H new ATOM 0 HG3 PRO A 71 -4.489 0.740 4.054 1.00 0.35 H new ATOM 0 HD2 PRO A 71 -3.823 1.293 6.948 1.00 0.33 H new ATOM 0 HD3 PRO A 71 -4.702 -0.060 6.263 1.00 0.33 H new ATOM 1054 N ARG A 72 -0.362 1.289 6.595 1.00 0.29 N ATOM 1055 CA ARG A 72 0.886 1.655 7.263 1.00 0.34 C ATOM 1056 C ARG A 72 1.885 0.477 7.214 1.00 0.32 C ATOM 1057 O ARG A 72 3.062 0.648 6.898 1.00 0.35 O ATOM 1058 CB ARG A 72 0.605 2.026 8.719 1.00 0.42 C ATOM 1059 CG ARG A 72 1.783 2.666 9.423 1.00 0.72 C ATOM 1060 CD ARG A 72 1.545 2.817 10.919 1.00 0.75 C ATOM 1061 NE ARG A 72 0.293 3.531 11.263 1.00 0.84 N ATOM 1062 CZ ARG A 72 0.248 4.723 11.879 1.00 1.44 C ATOM 1063 NH1 ARG A 72 1.309 5.520 11.859 1.00 2.34 N ATOM 1064 NH2 ARG A 72 -0.869 5.124 12.477 1.00 1.57 N ATOM 0 H ARG A 72 -1.191 1.424 7.174 1.00 0.29 H new ATOM 0 HA ARG A 72 1.321 2.511 6.747 1.00 0.34 H new ATOM 0 HB2 ARG A 72 -0.243 2.710 8.753 1.00 0.42 H new ATOM 0 HB3 ARG A 72 0.312 1.128 9.263 1.00 0.42 H new ATOM 0 HG2 ARG A 72 2.675 2.062 9.258 1.00 0.72 H new ATOM 0 HG3 ARG A 72 1.976 3.646 8.987 1.00 0.72 H new ATOM 0 HD2 ARG A 72 1.523 1.827 11.374 1.00 0.75 H new ATOM 0 HD3 ARG A 72 2.388 3.351 11.358 1.00 0.75 H new ATOM 0 HE ARG A 72 -0.592 3.088 11.016 1.00 0.84 H new ATOM 0 HH11 ARG A 72 2.158 5.227 11.376 1.00 2.34 H new ATOM 0 HH12 ARG A 72 1.275 6.426 12.327 1.00 2.34 H new ATOM 0 HH21 ARG A 72 -1.695 4.526 12.469 1.00 1.57 H new ATOM 0 HH22 ARG A 72 -0.900 6.030 12.944 1.00 1.57 H new ATOM 1078 N GLU A 73 1.377 -0.711 7.524 1.00 0.30 N ATOM 1079 CA GLU A 73 2.160 -1.943 7.533 1.00 0.31 C ATOM 1080 C GLU A 73 2.594 -2.301 6.108 1.00 0.30 C ATOM 1081 O GLU A 73 3.731 -2.669 5.867 1.00 0.33 O ATOM 1082 CB GLU A 73 1.315 -3.077 8.135 1.00 0.36 C ATOM 1083 CG GLU A 73 2.050 -4.390 8.341 1.00 0.42 C ATOM 1084 CD GLU A 73 3.200 -4.260 9.303 1.00 1.08 C ATOM 1085 OE1 GLU A 73 2.960 -4.021 10.511 1.00 1.74 O ATOM 1086 OE2 GLU A 73 4.362 -4.420 8.898 1.00 1.68 O ATOM 0 H GLU A 73 0.399 -0.848 7.779 1.00 0.30 H new ATOM 0 HA GLU A 73 3.054 -1.801 8.140 1.00 0.31 H new ATOM 0 HB2 GLU A 73 0.921 -2.745 9.095 1.00 0.36 H new ATOM 0 HB3 GLU A 73 0.459 -3.256 7.484 1.00 0.36 H new ATOM 0 HG2 GLU A 73 1.352 -5.139 8.713 1.00 0.42 H new ATOM 0 HG3 GLU A 73 2.422 -4.749 7.381 1.00 0.42 H new ATOM 1093 N LEU A 74 1.682 -2.135 5.173 1.00 0.28 N ATOM 1094 CA LEU A 74 1.934 -2.451 3.772 1.00 0.31 C ATOM 1095 C LEU A 74 2.997 -1.481 3.217 1.00 0.31 C ATOM 1096 O LEU A 74 3.900 -1.882 2.477 1.00 0.34 O ATOM 1097 CB LEU A 74 0.574 -2.406 2.998 1.00 0.32 C ATOM 1098 CG LEU A 74 0.509 -2.880 1.517 1.00 0.35 C ATOM 1099 CD1 LEU A 74 1.091 -1.853 0.553 1.00 0.60 C ATOM 1100 CD2 LEU A 74 1.218 -4.220 1.346 1.00 0.50 C ATOM 0 H LEU A 74 0.744 -1.778 5.357 1.00 0.28 H new ATOM 0 HA LEU A 74 2.339 -3.456 3.650 1.00 0.31 H new ATOM 0 HB2 LEU A 74 -0.141 -3.005 3.562 1.00 0.32 H new ATOM 0 HB3 LEU A 74 0.219 -1.376 3.025 1.00 0.32 H new ATOM 0 HG LEU A 74 -0.546 -2.999 1.271 1.00 0.35 H new ATOM 0 HD11 LEU A 74 1.022 -2.231 -0.467 1.00 0.60 H new ATOM 0 HD12 LEU A 74 0.532 -0.921 0.633 1.00 0.60 H new ATOM 0 HD13 LEU A 74 2.136 -1.671 0.803 1.00 0.60 H new ATOM 0 HD21 LEU A 74 1.160 -4.532 0.303 1.00 0.50 H new ATOM 0 HD22 LEU A 74 2.264 -4.118 1.637 1.00 0.50 H new ATOM 0 HD23 LEU A 74 0.738 -4.969 1.976 1.00 0.50 H new ATOM 1112 N LEU A 75 2.888 -0.221 3.614 1.00 0.32 N ATOM 1113 CA LEU A 75 3.856 0.816 3.276 1.00 0.34 C ATOM 1114 C LEU A 75 5.250 0.435 3.778 1.00 0.33 C ATOM 1115 O LEU A 75 6.248 0.647 3.091 1.00 0.31 O ATOM 1116 CB LEU A 75 3.430 2.153 3.895 1.00 0.38 C ATOM 1117 CG LEU A 75 4.313 3.362 3.586 1.00 0.45 C ATOM 1118 CD1 LEU A 75 4.332 3.649 2.094 1.00 0.52 C ATOM 1119 CD2 LEU A 75 3.837 4.582 4.361 1.00 0.52 C ATOM 0 H LEU A 75 2.115 0.115 4.188 1.00 0.32 H new ATOM 0 HA LEU A 75 3.890 0.916 2.191 1.00 0.34 H new ATOM 0 HB2 LEU A 75 2.417 2.376 3.560 1.00 0.38 H new ATOM 0 HB3 LEU A 75 3.388 2.029 4.977 1.00 0.38 H new ATOM 0 HG LEU A 75 5.331 3.130 3.900 1.00 0.45 H new ATOM 0 HD11 LEU A 75 4.967 4.513 1.898 1.00 0.52 H new ATOM 0 HD12 LEU A 75 4.724 2.782 1.562 1.00 0.52 H new ATOM 0 HD13 LEU A 75 3.319 3.857 1.751 1.00 0.52 H new ATOM 0 HD21 LEU A 75 4.477 5.433 4.129 1.00 0.52 H new ATOM 0 HD22 LEU A 75 2.810 4.813 4.080 1.00 0.52 H new ATOM 0 HD23 LEU A 75 3.883 4.375 5.430 1.00 0.52 H new ATOM 1131 N ASP A 76 5.295 -0.153 4.969 1.00 0.35 N ATOM 1132 CA ASP A 76 6.549 -0.577 5.599 1.00 0.37 C ATOM 1133 C ASP A 76 7.256 -1.621 4.750 1.00 0.34 C ATOM 1134 O ASP A 76 8.480 -1.600 4.617 1.00 0.35 O ATOM 1135 CB ASP A 76 6.312 -1.126 7.011 1.00 0.45 C ATOM 1136 CG ASP A 76 7.600 -1.521 7.711 1.00 0.55 C ATOM 1137 OD1 ASP A 76 8.251 -0.667 8.344 1.00 0.69 O ATOM 1138 OD2 ASP A 76 7.990 -2.701 7.635 1.00 0.59 O ATOM 0 H ASP A 76 4.465 -0.351 5.528 1.00 0.35 H new ATOM 0 HA ASP A 76 7.185 0.305 5.678 1.00 0.37 H new ATOM 0 HB2 ASP A 76 5.796 -0.373 7.607 1.00 0.45 H new ATOM 0 HB3 ASP A 76 5.654 -1.993 6.953 1.00 0.45 H new ATOM 1143 N LEU A 77 6.487 -2.510 4.141 1.00 0.34 N ATOM 1144 CA LEU A 77 7.025 -3.525 3.270 1.00 0.35 C ATOM 1145 C LEU A 77 7.677 -2.904 2.041 1.00 0.34 C ATOM 1146 O LEU A 77 8.672 -3.424 1.516 1.00 0.43 O ATOM 1147 CB LEU A 77 5.937 -4.517 2.865 1.00 0.38 C ATOM 1148 CG LEU A 77 5.737 -5.752 3.758 1.00 0.43 C ATOM 1149 CD1 LEU A 77 7.013 -6.575 3.823 1.00 1.15 C ATOM 1150 CD2 LEU A 77 5.267 -5.376 5.153 1.00 1.54 C ATOM 0 H LEU A 77 5.472 -2.542 4.241 1.00 0.34 H new ATOM 0 HA LEU A 77 7.796 -4.067 3.818 1.00 0.35 H new ATOM 0 HB2 LEU A 77 4.991 -3.978 2.819 1.00 0.38 H new ATOM 0 HB3 LEU A 77 6.156 -4.864 1.855 1.00 0.38 H new ATOM 0 HG LEU A 77 4.952 -6.358 3.306 1.00 0.43 H new ATOM 0 HD11 LEU A 77 6.853 -7.445 4.460 1.00 1.15 H new ATOM 0 HD12 LEU A 77 7.285 -6.904 2.820 1.00 1.15 H new ATOM 0 HD13 LEU A 77 7.818 -5.967 4.236 1.00 1.15 H new ATOM 0 HD21 LEU A 77 5.139 -6.279 5.750 1.00 1.54 H new ATOM 0 HD22 LEU A 77 6.008 -4.731 5.625 1.00 1.54 H new ATOM 0 HD23 LEU A 77 4.316 -4.847 5.086 1.00 1.54 H new ATOM 1162 N ILE A 78 7.133 -1.788 1.604 1.00 0.27 N ATOM 1163 CA ILE A 78 7.681 -1.058 0.483 1.00 0.26 C ATOM 1164 C ILE A 78 8.913 -0.296 0.947 1.00 0.28 C ATOM 1165 O ILE A 78 9.967 -0.427 0.367 1.00 0.33 O ATOM 1166 CB ILE A 78 6.644 -0.074 -0.126 1.00 0.21 C ATOM 1167 CG1 ILE A 78 5.400 -0.853 -0.557 1.00 0.25 C ATOM 1168 CG2 ILE A 78 7.249 0.670 -1.321 1.00 0.25 C ATOM 1169 CD1 ILE A 78 4.312 -0.030 -1.191 1.00 0.29 C ATOM 0 H ILE A 78 6.302 -1.363 2.015 1.00 0.27 H new ATOM 0 HA ILE A 78 7.949 -1.771 -0.297 1.00 0.26 H new ATOM 0 HB ILE A 78 6.364 0.664 0.626 1.00 0.21 H new ATOM 0 HG12 ILE A 78 5.703 -1.628 -1.261 1.00 0.25 H new ATOM 0 HG13 ILE A 78 4.988 -1.359 0.316 1.00 0.25 H new ATOM 0 HG21 ILE A 78 6.509 1.355 -1.736 1.00 0.25 H new ATOM 0 HG22 ILE A 78 8.123 1.234 -0.994 1.00 0.25 H new ATOM 0 HG23 ILE A 78 7.546 -0.049 -2.085 1.00 0.25 H new ATOM 0 HD11 ILE A 78 3.476 -0.676 -1.459 1.00 0.29 H new ATOM 0 HD12 ILE A 78 3.972 0.729 -0.486 1.00 0.29 H new ATOM 0 HD13 ILE A 78 4.698 0.455 -2.088 1.00 0.29 H new ATOM 1181 N ASN A 79 8.772 0.454 2.028 1.00 0.28 N ATOM 1182 CA ASN A 79 9.869 1.273 2.580 1.00 0.32 C ATOM 1183 C ASN A 79 11.063 0.436 3.008 1.00 0.34 C ATOM 1184 O ASN A 79 12.211 0.880 2.901 1.00 0.37 O ATOM 1185 CB ASN A 79 9.388 2.163 3.736 1.00 0.37 C ATOM 1186 CG ASN A 79 8.576 3.348 3.259 1.00 0.43 C ATOM 1187 OD1 ASN A 79 8.794 3.854 2.170 1.00 1.24 O ATOM 1188 ND2 ASN A 79 7.642 3.797 4.047 1.00 0.69 N ATOM 0 H ASN A 79 7.901 0.521 2.555 1.00 0.28 H new ATOM 0 HA ASN A 79 10.202 1.920 1.768 1.00 0.32 H new ATOM 0 HB2 ASN A 79 8.786 1.567 4.422 1.00 0.37 H new ATOM 0 HB3 ASN A 79 10.251 2.521 4.298 1.00 0.37 H new ATOM 0 HD21 ASN A 79 7.070 4.591 3.759 1.00 0.69 H new ATOM 0 HD22 ASN A 79 7.482 3.354 4.952 1.00 0.69 H new ATOM 1195 N GLY A 80 10.804 -0.766 3.486 1.00 0.37 N ATOM 1196 CA GLY A 80 11.878 -1.681 3.832 1.00 0.43 C ATOM 1197 C GLY A 80 12.671 -2.059 2.598 1.00 0.42 C ATOM 1198 O GLY A 80 13.899 -2.133 2.627 1.00 0.50 O ATOM 0 H GLY A 80 9.865 -1.132 3.643 1.00 0.37 H new ATOM 0 HA2 GLY A 80 12.536 -1.217 4.567 1.00 0.43 H new ATOM 0 HA3 GLY A 80 11.465 -2.577 4.295 1.00 0.43 H new ATOM 1202 N ALA A 81 11.961 -2.243 1.505 1.00 0.38 N ATOM 1203 CA ALA A 81 12.567 -2.563 0.238 1.00 0.40 C ATOM 1204 C ALA A 81 13.249 -1.320 -0.341 1.00 0.37 C ATOM 1205 O ALA A 81 14.327 -1.411 -0.914 1.00 0.44 O ATOM 1206 CB ALA A 81 11.520 -3.123 -0.721 1.00 0.42 C ATOM 0 H ALA A 81 10.944 -2.174 1.474 1.00 0.38 H new ATOM 0 HA ALA A 81 13.328 -3.330 0.384 1.00 0.40 H new ATOM 0 HB1 ALA A 81 11.991 -3.361 -1.675 1.00 0.42 H new ATOM 0 HB2 ALA A 81 11.084 -4.027 -0.296 1.00 0.42 H new ATOM 0 HB3 ALA A 81 10.737 -2.381 -0.878 1.00 0.42 H new ATOM 1212 N LEU A 82 12.620 -0.153 -0.133 1.00 0.35 N ATOM 1213 CA LEU A 82 13.144 1.148 -0.590 1.00 0.39 C ATOM 1214 C LEU A 82 14.466 1.489 0.063 1.00 0.53 C ATOM 1215 O LEU A 82 15.277 2.237 -0.489 1.00 0.67 O ATOM 1216 CB LEU A 82 12.140 2.281 -0.356 1.00 0.39 C ATOM 1217 CG LEU A 82 10.849 2.217 -1.164 1.00 0.37 C ATOM 1218 CD1 LEU A 82 9.966 3.397 -0.828 1.00 0.49 C ATOM 1219 CD2 LEU A 82 11.147 2.196 -2.647 1.00 0.49 C ATOM 0 H LEU A 82 11.729 -0.083 0.359 1.00 0.35 H new ATOM 0 HA LEU A 82 13.309 1.048 -1.663 1.00 0.39 H new ATOM 0 HB2 LEU A 82 11.881 2.295 0.703 1.00 0.39 H new ATOM 0 HB3 LEU A 82 12.635 3.227 -0.576 1.00 0.39 H new ATOM 0 HG LEU A 82 10.326 1.297 -0.905 1.00 0.37 H new ATOM 0 HD11 LEU A 82 9.047 3.341 -1.411 1.00 0.49 H new ATOM 0 HD12 LEU A 82 9.724 3.379 0.235 1.00 0.49 H new ATOM 0 HD13 LEU A 82 10.490 4.323 -1.065 1.00 0.49 H new ATOM 0 HD21 LEU A 82 10.212 2.150 -3.205 1.00 0.49 H new ATOM 0 HD22 LEU A 82 11.690 3.100 -2.922 1.00 0.49 H new ATOM 0 HD23 LEU A 82 11.754 1.322 -2.884 1.00 0.49 H new ATOM 1231 N ALA A 83 14.680 0.947 1.246 1.00 0.63 N ATOM 1232 CA ALA A 83 15.931 1.119 1.954 1.00 0.81 C ATOM 1233 C ALA A 83 17.073 0.460 1.186 1.00 0.84 C ATOM 1234 O ALA A 83 18.232 0.862 1.302 1.00 1.00 O ATOM 1235 CB ALA A 83 15.834 0.538 3.356 1.00 0.99 C ATOM 0 H ALA A 83 13.994 0.377 1.741 1.00 0.63 H new ATOM 0 HA ALA A 83 16.136 2.186 2.035 1.00 0.81 H new ATOM 0 HB1 ALA A 83 16.783 0.676 3.874 1.00 0.99 H new ATOM 0 HB2 ALA A 83 15.043 1.047 3.907 1.00 0.99 H new ATOM 0 HB3 ALA A 83 15.606 -0.526 3.294 1.00 0.99 H new ATOM 1241 N GLU A 84 16.739 -0.531 0.391 1.00 0.79 N ATOM 1242 CA GLU A 84 17.717 -1.267 -0.354 1.00 0.94 C ATOM 1243 C GLU A 84 17.719 -0.822 -1.823 1.00 0.95 C ATOM 1244 O GLU A 84 18.779 -0.573 -2.406 1.00 1.34 O ATOM 1245 CB GLU A 84 17.422 -2.758 -0.240 1.00 1.11 C ATOM 1246 CG GLU A 84 18.532 -3.651 -0.741 1.00 1.64 C ATOM 1247 CD GLU A 84 18.211 -5.110 -0.587 1.00 1.84 C ATOM 1248 OE1 GLU A 84 17.806 -5.526 0.521 1.00 2.18 O ATOM 1249 OE2 GLU A 84 18.410 -5.883 -1.542 1.00 2.22 O ATOM 0 H GLU A 84 15.779 -0.844 0.247 1.00 0.79 H new ATOM 0 HA GLU A 84 18.707 -1.069 0.056 1.00 0.94 H new ATOM 0 HB2 GLU A 84 17.222 -2.998 0.804 1.00 1.11 H new ATOM 0 HB3 GLU A 84 16.513 -2.980 -0.798 1.00 1.11 H new ATOM 0 HG2 GLU A 84 18.723 -3.433 -1.792 1.00 1.64 H new ATOM 0 HG3 GLU A 84 19.449 -3.425 -0.197 1.00 1.64 H new ATOM 1256 N ALA A 85 16.543 -0.706 -2.404 1.00 0.92 N ATOM 1257 CA ALA A 85 16.391 -0.338 -3.797 1.00 1.13 C ATOM 1258 C ALA A 85 15.316 0.707 -3.943 1.00 1.45 C ATOM 1259 O ALA A 85 14.395 0.736 -3.164 1.00 2.15 O ATOM 1260 CB ALA A 85 16.016 -1.559 -4.615 1.00 1.72 C ATOM 0 H ALA A 85 15.659 -0.865 -1.920 1.00 0.92 H new ATOM 0 HA ALA A 85 17.337 0.066 -4.157 1.00 1.13 H new ATOM 0 HB1 ALA A 85 15.903 -1.275 -5.661 1.00 1.72 H new ATOM 0 HB2 ALA A 85 16.799 -2.312 -4.525 1.00 1.72 H new ATOM 0 HB3 ALA A 85 15.075 -1.969 -4.247 1.00 1.72 H new ATOM 1266 N ALA A 86 15.453 1.545 -4.935 1.00 1.81 N ATOM 1267 CA ALA A 86 14.504 2.576 -5.253 1.00 2.61 C ATOM 1268 C ALA A 86 14.869 3.123 -6.622 1.00 2.71 C ATOM 1269 O ALA A 86 15.326 4.277 -6.731 1.00 3.04 O ATOM 1270 CB ALA A 86 14.534 3.684 -4.201 1.00 3.54 C ATOM 1271 OXT ALA A 86 14.827 2.349 -7.597 1.00 3.10 O ATOM 0 H ALA A 86 16.255 1.528 -5.565 1.00 1.81 H new ATOM 0 HA ALA A 86 13.492 2.172 -5.262 1.00 2.61 H new ATOM 0 HB1 ALA A 86 13.808 4.454 -4.462 1.00 3.54 H new ATOM 0 HB2 ALA A 86 14.285 3.266 -3.225 1.00 3.54 H new ATOM 0 HB3 ALA A 86 15.531 4.124 -4.164 1.00 3.54 H new TER 1277 ALA A 86 HETATM 1278 O23 PSR A 87 -9.180 -12.371 -2.303 1.00 1.31 O HETATM 1279 P24 PSR A 87 -9.135 -11.367 -3.488 1.00 1.02 P HETATM 1280 O26 PSR A 87 -10.424 -11.215 -4.362 1.00 1.20 O HETATM 1281 O27 PSR A 87 -7.933 -11.743 -4.396 1.00 0.86 O HETATM 1282 C28 PSR A 87 -7.531 -10.810 -5.460 1.00 0.77 C HETATM 1283 C29 PSR A 87 -6.373 -11.373 -6.308 1.00 0.82 C HETATM 1284 C30 PSR A 87 -5.809 -10.205 -7.088 1.00 0.94 C HETATM 1285 C31 PSR A 87 -5.253 -11.924 -5.421 1.00 0.94 C HETATM 1286 C32 PSR A 87 -6.902 -12.509 -7.306 1.00 0.97 C HETATM 1287 O33 PSR A 87 -7.749 -11.938 -8.293 1.00 1.07 O HETATM 1288 C34 PSR A 87 -7.736 -13.593 -6.595 1.00 1.04 C HETATM 1289 O35 PSR A 87 -8.930 -13.728 -6.905 1.00 1.12 O HETATM 1290 N36 PSR A 87 -7.150 -14.328 -5.674 1.00 1.17 N HETATM 1291 C37 PSR A 87 -7.820 -15.382 -4.908 1.00 1.38 C HETATM 1292 C38 PSR A 87 -6.842 -16.405 -4.306 1.00 1.65 C HETATM 1293 C39 PSR A 87 -5.846 -15.871 -3.277 1.00 1.64 C HETATM 1294 O40 PSR A 87 -4.890 -16.571 -2.881 1.00 2.45 O HETATM 1295 N41 PSR A 87 -6.067 -14.654 -2.854 1.00 1.40 N HETATM 1296 C42 PSR A 87 -5.246 -13.969 -1.893 1.00 1.54 C HETATM 1297 C43 PSR A 87 -6.070 -13.069 -1.003 1.00 1.34 C HETATM 1298 S1 PSR A 87 -5.029 -12.048 -0.065 1.00 1.78 S HETATM 1299 C1 PSR A 87 -4.354 -11.088 -1.368 1.00 1.60 C HETATM 1300 O1 PSR A 87 -4.810 -11.045 -2.505 1.00 2.22 O HETATM 1301 C2 PSR A 87 -3.117 -10.298 -0.988 1.00 1.64 C HETATM 1302 C3 PSR A 87 -1.851 -10.748 -1.725 1.00 1.78 C HETATM 1303 C4 PSR A 87 -1.916 -10.402 -3.198 1.00 1.76 C HETATM 0 HC43 PSR A 87 -2.774 -10.898 -3.651 1.00 1.76 H new HETATM 0 HC42 PSR A 87 -2.018 -9.323 -3.314 1.00 1.76 H new HETATM 0 HC41 PSR A 87 -1.002 -10.735 -3.691 1.00 1.76 H new HETATM 0 HC32 PSR A 87 -0.979 -10.273 -1.276 1.00 1.78 H new HETATM 0 HC31 PSR A 87 -1.723 -11.824 -1.608 1.00 1.78 H new HETATM 0 HC22 PSR A 87 -3.292 -9.242 -1.196 1.00 1.64 H new HETATM 0 HC21 PSR A 87 -2.954 -10.389 0.086 1.00 1.64 H new HETATM 0 H432 PSR A 87 -6.741 -12.460 -1.609 1.00 1.34 H new HETATM 0 H431 PSR A 87 -6.695 -13.670 -0.342 1.00 1.34 H new HETATM 0 H422 PSR A 87 -4.714 -14.698 -1.282 1.00 1.54 H new HETATM 0 H421 PSR A 87 -4.492 -13.377 -2.413 1.00 1.54 H new HETATM 0 H411 PSR A 87 -6.875 -14.158 -3.230 1.00 1.40 H new HETATM 0 H382 PSR A 87 -7.424 -17.199 -3.838 1.00 1.65 H new HETATM 0 H381 PSR A 87 -6.280 -16.860 -5.121 1.00 1.65 H new HETATM 0 H372 PSR A 87 -8.400 -14.927 -4.105 1.00 1.38 H new HETATM 0 H371 PSR A 87 -8.526 -15.901 -5.556 1.00 1.38 H new HETATM 0 H361 PSR A 87 -6.164 -14.152 -5.481 1.00 1.17 H new HETATM 0 H331 PSR A 87 -8.630 -12.365 -8.255 1.00 1.07 H new HETATM 0 H321 PSR A 87 -6.008 -12.961 -7.737 1.00 0.97 H new HETATM 0 H313 PSR A 87 -4.864 -11.126 -4.788 1.00 0.94 H new HETATM 0 H312 PSR A 87 -5.646 -12.725 -4.795 1.00 0.94 H new HETATM 0 H311 PSR A 87 -4.451 -12.314 -6.048 1.00 0.94 H new HETATM 0 H303 PSR A 87 -6.588 -9.781 -7.722 1.00 0.94 H new HETATM 0 H302 PSR A 87 -5.451 -9.444 -6.395 1.00 0.94 H new HETATM 0 H301 PSR A 87 -4.981 -10.548 -7.709 1.00 0.94 H new HETATM 0 H282 PSR A 87 -8.386 -10.603 -6.104 1.00 0.77 H new HETATM 0 H281 PSR A 87 -7.229 -9.861 -5.016 1.00 0.77 H new