USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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 45 SER OG : rot 150:sc= 0.0776 USER MOD Set 1.2: A 50 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0101) USER MOD Single : A 1 LEU N :NH3+ -132:sc=-0.00474 (180deg=-0.163) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0449) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.281 USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0597) USER MOD Single : A 19 ASN : amide:sc= -3.74! C(o=-3.7!,f=-9.5!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -145:sc= 0.174 (180deg=0.00197) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot -44:sc= 0.979 USER MOD Single : A 51 TYR OH : rot -133:sc= 0.228 USER MOD Single : A 55 ASN : amide:sc= 0.0513 K(o=0.051,f=-5.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.717 USER MOD Single : A 58 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0108) USER MOD Single : A 60 ASN : amide:sc= -3.8! C(o=-3.8!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.447 14.460 -4.700 1.00 0.00 N ATOM 2 CA LEU A 1 2.296 13.803 -4.105 1.00 0.00 C ATOM 3 C LEU A 1 1.710 12.805 -5.106 1.00 0.00 C ATOM 4 O LEU A 1 0.567 12.950 -5.535 1.00 0.00 O ATOM 5 CB LEU A 1 1.286 14.839 -3.607 1.00 0.00 C ATOM 6 CG LEU A 1 1.831 15.900 -2.648 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.704 16.782 -2.108 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.644 15.257 -1.523 1.00 0.00 C ATOM 0 H1 LEU A 1 4.241 14.445 -4.028 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.720 13.960 -5.570 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.205 15.445 -4.928 1.00 0.00 H new ATOM 0 HA LEU A 1 2.595 13.234 -3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 1 0.858 15.345 -4.472 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.471 14.313 -3.110 1.00 0.00 H new ATOM 0 HG LEU A 1 2.508 16.548 -3.205 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.119 17.527 -1.429 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.206 17.284 -2.937 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.017 16.164 -1.572 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.020 16.033 -0.856 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.009 14.572 -0.961 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.483 14.707 -1.949 1.00 0.00 H new ATOM 20 N LYS A 2 2.521 11.815 -5.449 1.00 0.00 N ATOM 21 CA LYS A 2 2.097 10.793 -6.391 1.00 0.00 C ATOM 22 C LYS A 2 2.263 9.414 -5.750 1.00 0.00 C ATOM 23 O LYS A 2 3.333 9.087 -5.240 1.00 0.00 O ATOM 24 CB LYS A 2 2.841 10.947 -7.719 1.00 0.00 C ATOM 25 CG LYS A 2 2.552 12.309 -8.355 1.00 0.00 C ATOM 26 CD LYS A 2 3.214 12.424 -9.729 1.00 0.00 C ATOM 27 CE LYS A 2 2.374 11.729 -10.803 1.00 0.00 C ATOM 28 NZ LYS A 2 2.993 11.897 -12.136 1.00 0.00 N ATOM 0 H LYS A 2 3.469 11.699 -5.092 1.00 0.00 H new ATOM 0 HA LYS A 2 1.040 10.909 -6.629 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.913 10.839 -7.554 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.542 10.152 -8.402 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.475 12.447 -8.453 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.917 13.103 -7.704 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.343 13.475 -9.987 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.208 11.979 -9.696 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.281 10.668 -10.570 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.366 12.144 -10.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.410 11.419 -12.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.059 12.910 -12.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.946 11.480 -12.131 1.00 0.00 H new ATOM 42 N CYS A 3 1.187 8.642 -5.797 1.00 0.00 N ATOM 43 CA CYS A 3 1.200 7.305 -5.228 1.00 0.00 C ATOM 44 C CYS A 3 0.488 6.362 -6.199 1.00 0.00 C ATOM 45 O CYS A 3 -0.217 6.811 -7.102 1.00 0.00 O ATOM 46 CB CYS A 3 0.564 7.277 -3.836 1.00 0.00 C ATOM 47 SG CYS A 3 0.940 8.732 -2.791 1.00 0.00 S ATOM 0 H CYS A 3 0.301 8.917 -6.220 1.00 0.00 H new ATOM 0 HA CYS A 3 2.230 6.975 -5.093 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.517 7.197 -3.948 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.898 6.379 -3.317 1.00 0.00 H new ATOM 52 N LYS A 4 0.696 5.072 -5.981 1.00 0.00 N ATOM 53 CA LYS A 4 0.083 4.061 -6.826 1.00 0.00 C ATOM 54 C LYS A 4 -1.266 3.653 -6.230 1.00 0.00 C ATOM 55 O LYS A 4 -1.500 3.831 -5.035 1.00 0.00 O ATOM 56 CB LYS A 4 1.041 2.888 -7.039 1.00 0.00 C ATOM 57 CG LYS A 4 2.179 3.274 -7.986 1.00 0.00 C ATOM 58 CD LYS A 4 1.896 2.789 -9.410 1.00 0.00 C ATOM 59 CE LYS A 4 2.996 3.241 -10.372 1.00 0.00 C ATOM 60 NZ LYS A 4 2.700 2.787 -11.749 1.00 0.00 N ATOM 0 H LYS A 4 1.281 4.703 -5.231 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.116 4.464 -7.819 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.452 2.571 -6.081 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.495 2.038 -7.448 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.306 4.357 -7.985 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.115 2.843 -7.630 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.824 1.701 -9.420 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.934 3.176 -9.745 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.081 4.327 -10.352 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.957 2.840 -10.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.457 3.102 -12.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.642 1.749 -11.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.793 3.190 -12.060 1.00 0.00 H new ATOM 74 N LYS A 5 -2.118 3.114 -7.089 1.00 0.00 N ATOM 75 CA LYS A 5 -3.437 2.679 -6.662 1.00 0.00 C ATOM 76 C LYS A 5 -3.367 1.219 -6.210 1.00 0.00 C ATOM 77 O LYS A 5 -2.280 0.674 -6.029 1.00 0.00 O ATOM 78 CB LYS A 5 -4.467 2.933 -7.764 1.00 0.00 C ATOM 79 CG LYS A 5 -4.388 4.376 -8.267 1.00 0.00 C ATOM 80 CD LYS A 5 -5.687 4.787 -8.963 1.00 0.00 C ATOM 81 CE LYS A 5 -6.722 5.275 -7.947 1.00 0.00 C ATOM 82 NZ LYS A 5 -7.969 5.682 -8.633 1.00 0.00 N ATOM 0 H LYS A 5 -1.921 2.968 -8.079 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.771 3.262 -5.804 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.296 2.246 -8.592 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.468 2.731 -7.384 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.192 5.046 -7.430 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.552 4.478 -8.959 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.482 5.576 -9.687 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.089 3.941 -9.520 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.937 4.484 -7.229 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.319 6.116 -7.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.661 6.011 -7.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.762 6.452 -9.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.361 4.870 -9.151 1.00 0.00 H new ATOM 96 N LEU A 6 -4.541 0.628 -6.042 1.00 0.00 N ATOM 97 CA LEU A 6 -4.626 -0.758 -5.615 1.00 0.00 C ATOM 98 C LEU A 6 -3.755 -1.623 -6.528 1.00 0.00 C ATOM 99 O LEU A 6 -3.096 -2.552 -6.064 1.00 0.00 O ATOM 100 CB LEU A 6 -6.087 -1.209 -5.550 1.00 0.00 C ATOM 101 CG LEU A 6 -6.981 -0.449 -4.570 1.00 0.00 C ATOM 102 CD1 LEU A 6 -8.028 0.382 -5.314 1.00 0.00 C ATOM 103 CD2 LEU A 6 -7.619 -1.402 -3.557 1.00 0.00 C ATOM 0 H LEU A 6 -5.441 1.084 -6.194 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.236 -0.870 -4.603 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.518 -1.121 -6.547 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.109 -2.266 -5.286 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.358 0.247 -4.008 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.651 0.912 -4.594 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.528 1.102 -5.961 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.653 -0.276 -5.918 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.250 -0.836 -2.872 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.225 -2.139 -4.083 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.837 -1.911 -2.994 1.00 0.00 H new ATOM 115 N VAL A 7 -3.779 -1.286 -7.809 1.00 0.00 N ATOM 116 CA VAL A 7 -3.000 -2.021 -8.791 1.00 0.00 C ATOM 117 C VAL A 7 -1.717 -1.246 -9.099 1.00 0.00 C ATOM 118 O VAL A 7 -1.759 -0.044 -9.352 1.00 0.00 O ATOM 119 CB VAL A 7 -3.848 -2.293 -10.035 1.00 0.00 C ATOM 120 CG1 VAL A 7 -3.085 -3.158 -11.040 1.00 0.00 C ATOM 121 CG2 VAL A 7 -5.183 -2.938 -9.658 1.00 0.00 C ATOM 0 H VAL A 7 -4.326 -0.514 -8.190 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.706 -2.994 -8.396 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.061 -1.336 -10.511 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -3.710 -3.336 -11.915 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.173 -2.644 -11.344 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.827 -4.111 -10.578 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -5.766 -3.121 -10.560 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -4.999 -3.883 -9.147 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.736 -2.270 -8.997 1.00 0.00 H new ATOM 131 N PRO A 8 -0.577 -1.987 -9.067 1.00 0.00 N ATOM 132 CA PRO A 8 0.716 -1.383 -9.340 1.00 0.00 C ATOM 133 C PRO A 8 0.891 -1.116 -10.837 1.00 0.00 C ATOM 134 O PRO A 8 1.846 -1.592 -11.449 1.00 0.00 O ATOM 135 CB PRO A 8 1.735 -2.368 -8.790 1.00 0.00 C ATOM 136 CG PRO A 8 1.001 -3.692 -8.650 1.00 0.00 C ATOM 137 CD PRO A 8 -0.489 -3.414 -8.771 1.00 0.00 C ATOM 0 HA PRO A 8 0.832 -0.407 -8.870 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.588 -2.463 -9.462 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.123 -2.033 -7.828 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.323 -4.391 -9.422 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.226 -4.154 -7.689 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.940 -4.011 -9.563 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.014 -3.660 -7.848 1.00 0.00 H new ATOM 145 N LEU A 9 -0.046 -0.354 -11.383 1.00 0.00 N ATOM 146 CA LEU A 9 -0.007 -0.018 -12.795 1.00 0.00 C ATOM 147 C LEU A 9 -0.463 1.431 -12.983 1.00 0.00 C ATOM 148 O LEU A 9 0.172 2.196 -13.706 1.00 0.00 O ATOM 149 CB LEU A 9 -0.819 -1.028 -13.609 1.00 0.00 C ATOM 150 CG LEU A 9 -0.122 -2.355 -13.918 1.00 0.00 C ATOM 151 CD1 LEU A 9 -1.141 -3.487 -14.065 1.00 0.00 C ATOM 152 CD2 LEU A 9 0.777 -2.229 -15.150 1.00 0.00 C ATOM 0 H LEU A 9 -0.836 0.040 -10.872 1.00 0.00 H new ATOM 0 HA LEU A 9 1.013 -0.084 -13.174 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.742 -1.242 -13.069 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.102 -0.561 -14.552 1.00 0.00 H new ATOM 0 HG LEU A 9 0.521 -2.608 -13.075 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.620 -4.419 -14.284 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.702 -3.594 -13.137 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.828 -3.255 -14.879 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.260 -3.186 -15.347 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.175 -1.942 -16.012 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.537 -1.469 -14.969 1.00 0.00 H new ATOM 164 N PHE A 10 -1.559 1.763 -12.318 1.00 0.00 N ATOM 165 CA PHE A 10 -2.107 3.106 -12.402 1.00 0.00 C ATOM 166 C PHE A 10 -1.705 3.940 -11.184 1.00 0.00 C ATOM 167 O PHE A 10 -1.614 3.419 -10.073 1.00 0.00 O ATOM 168 CB PHE A 10 -3.631 2.967 -12.429 1.00 0.00 C ATOM 169 CG PHE A 10 -4.212 2.764 -13.829 1.00 0.00 C ATOM 170 CD1 PHE A 10 -4.268 1.516 -14.368 1.00 0.00 C ATOM 171 CD2 PHE A 10 -4.674 3.830 -14.535 1.00 0.00 C ATOM 172 CE1 PHE A 10 -4.807 1.327 -15.667 1.00 0.00 C ATOM 173 CE2 PHE A 10 -5.214 3.641 -15.835 1.00 0.00 C ATOM 174 CZ PHE A 10 -5.269 2.393 -16.374 1.00 0.00 C ATOM 0 H PHE A 10 -2.083 1.125 -11.718 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.728 3.607 -13.293 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.920 2.124 -11.801 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.075 3.860 -11.988 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.902 0.669 -13.807 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.630 4.821 -14.107 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -4.850 0.336 -16.094 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.581 4.488 -16.396 1.00 0.00 H new ATOM 0 HZ PHE A 10 -5.679 2.249 -17.363 1.00 0.00 H new ATOM 184 N SER A 11 -1.474 5.221 -11.433 1.00 0.00 N ATOM 185 CA SER A 11 -1.083 6.132 -10.371 1.00 0.00 C ATOM 186 C SER A 11 -1.819 7.464 -10.526 1.00 0.00 C ATOM 187 O SER A 11 -2.153 7.866 -11.639 1.00 0.00 O ATOM 188 CB SER A 11 0.430 6.359 -10.369 1.00 0.00 C ATOM 189 OG SER A 11 0.956 6.465 -11.689 1.00 0.00 O ATOM 0 H SER A 11 -1.550 5.649 -12.355 1.00 0.00 H new ATOM 0 HA SER A 11 -1.357 5.682 -9.417 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.659 7.268 -9.813 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.919 5.536 -9.849 1.00 0.00 H new ATOM 0 HG SER A 11 1.924 6.611 -11.645 1.00 0.00 H new ATOM 195 N LYS A 12 -2.051 8.111 -9.393 1.00 0.00 N ATOM 196 CA LYS A 12 -2.742 9.389 -9.390 1.00 0.00 C ATOM 197 C LYS A 12 -2.115 10.299 -8.332 1.00 0.00 C ATOM 198 O LYS A 12 -1.372 9.834 -7.469 1.00 0.00 O ATOM 199 CB LYS A 12 -4.247 9.184 -9.210 1.00 0.00 C ATOM 200 CG LYS A 12 -5.039 10.054 -10.189 1.00 0.00 C ATOM 201 CD LYS A 12 -5.192 9.356 -11.542 1.00 0.00 C ATOM 202 CE LYS A 12 -5.984 10.226 -12.521 1.00 0.00 C ATOM 203 NZ LYS A 12 -7.416 10.252 -12.149 1.00 0.00 N ATOM 0 H LYS A 12 -1.773 7.774 -8.471 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.625 9.888 -10.352 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.496 8.134 -9.367 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.532 9.430 -8.187 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.023 10.271 -9.774 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.532 11.010 -10.324 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.208 9.139 -11.957 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.699 8.400 -11.407 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.584 11.240 -12.522 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.872 9.839 -13.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.960 10.732 -12.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.764 9.278 -12.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.532 10.765 -11.252 1.00 0.00 H new ATOM 217 N THR A 13 -2.438 11.580 -8.433 1.00 0.00 N ATOM 218 CA THR A 13 -1.915 12.560 -7.496 1.00 0.00 C ATOM 219 C THR A 13 -2.940 12.846 -6.396 1.00 0.00 C ATOM 220 O THR A 13 -4.077 13.217 -6.684 1.00 0.00 O ATOM 221 CB THR A 13 -1.512 13.805 -8.289 1.00 0.00 C ATOM 222 OG1 THR A 13 -0.603 13.313 -9.269 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.674 14.781 -7.460 1.00 0.00 C ATOM 0 H THR A 13 -3.055 11.962 -9.149 1.00 0.00 H new ATOM 0 HA THR A 13 -1.030 12.183 -6.983 1.00 0.00 H new ATOM 0 HB THR A 13 -2.407 14.311 -8.650 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.293 14.055 -9.829 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.415 15.647 -8.070 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.248 15.107 -6.592 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.238 14.286 -7.127 1.00 0.00 H new ATOM 231 N CYS A 14 -2.502 12.661 -5.160 1.00 0.00 N ATOM 232 CA CYS A 14 -3.367 12.894 -4.016 1.00 0.00 C ATOM 233 C CYS A 14 -3.870 14.337 -4.080 1.00 0.00 C ATOM 234 O CYS A 14 -3.088 15.262 -4.298 1.00 0.00 O ATOM 235 CB CYS A 14 -2.652 12.596 -2.696 1.00 0.00 C ATOM 236 SG CYS A 14 -1.725 11.019 -2.664 1.00 0.00 S ATOM 0 H CYS A 14 -1.559 12.352 -4.925 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.217 12.212 -4.055 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.961 13.411 -2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.390 12.584 -1.894 1.00 0.00 H new ATOM 241 N PRO A 15 -5.206 14.490 -3.881 1.00 0.00 N ATOM 242 CA PRO A 15 -5.823 15.805 -3.914 1.00 0.00 C ATOM 243 C PRO A 15 -5.508 16.590 -2.639 1.00 0.00 C ATOM 244 O PRO A 15 -5.132 16.007 -1.624 1.00 0.00 O ATOM 245 CB PRO A 15 -7.308 15.539 -4.097 1.00 0.00 C ATOM 246 CG PRO A 15 -7.524 14.089 -3.694 1.00 0.00 C ATOM 247 CD PRO A 15 -6.163 13.418 -3.620 1.00 0.00 C ATOM 0 HA PRO A 15 -5.442 16.428 -4.723 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.904 16.209 -3.478 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.610 15.706 -5.131 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -8.030 14.032 -2.731 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.161 13.582 -4.419 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.996 12.968 -2.641 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.074 12.620 -4.357 1.00 0.00 H new ATOM 255 N ALA A 16 -5.674 17.901 -2.734 1.00 0.00 N ATOM 256 CA ALA A 16 -5.413 18.772 -1.601 1.00 0.00 C ATOM 257 C ALA A 16 -5.948 18.118 -0.326 1.00 0.00 C ATOM 258 O ALA A 16 -7.093 17.668 -0.288 1.00 0.00 O ATOM 259 CB ALA A 16 -6.037 20.145 -1.857 1.00 0.00 C ATOM 0 H ALA A 16 -5.986 18.381 -3.578 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.341 18.920 -1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.841 20.798 -1.007 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.602 20.580 -2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.113 20.036 -1.990 1.00 0.00 H new ATOM 265 N GLY A 17 -5.096 18.085 0.688 1.00 0.00 N ATOM 266 CA GLY A 17 -5.469 17.493 1.961 1.00 0.00 C ATOM 267 C GLY A 17 -4.607 16.267 2.270 1.00 0.00 C ATOM 268 O GLY A 17 -4.144 16.096 3.396 1.00 0.00 O ATOM 0 H GLY A 17 -4.148 18.459 0.654 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.357 18.230 2.756 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.520 17.206 1.939 1.00 0.00 H new ATOM 272 N LYS A 18 -4.418 15.444 1.248 1.00 0.00 N ATOM 273 CA LYS A 18 -3.620 14.239 1.396 1.00 0.00 C ATOM 274 C LYS A 18 -2.238 14.469 0.781 1.00 0.00 C ATOM 275 O LYS A 18 -2.127 14.970 -0.337 1.00 0.00 O ATOM 276 CB LYS A 18 -4.359 13.032 0.814 1.00 0.00 C ATOM 277 CG LYS A 18 -5.707 12.828 1.507 1.00 0.00 C ATOM 278 CD LYS A 18 -6.853 13.367 0.647 1.00 0.00 C ATOM 279 CE LYS A 18 -8.176 13.335 1.414 1.00 0.00 C ATOM 280 NZ LYS A 18 -8.586 11.938 1.683 1.00 0.00 N ATOM 0 H LYS A 18 -4.804 15.588 0.315 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.466 14.011 2.451 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.514 13.177 -0.255 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.748 12.137 0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.862 11.767 1.703 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.704 13.333 2.473 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.632 14.389 0.339 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.941 12.772 -0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.071 13.877 2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.950 13.843 0.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.533 11.931 2.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.607 11.404 0.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.907 11.496 2.335 1.00 0.00 H new ATOM 294 N ASN A 19 -1.218 14.092 1.539 1.00 0.00 N ATOM 295 CA ASN A 19 0.152 14.251 1.082 1.00 0.00 C ATOM 296 C ASN A 19 0.973 13.032 1.511 1.00 0.00 C ATOM 297 O ASN A 19 2.199 13.097 1.576 1.00 0.00 O ATOM 298 CB ASN A 19 0.797 15.495 1.697 1.00 0.00 C ATOM 299 CG ASN A 19 0.168 16.772 1.137 1.00 0.00 C ATOM 300 OD1 ASN A 19 -1.028 16.858 0.909 1.00 0.00 O ATOM 301 ND2 ASN A 19 1.037 17.756 0.927 1.00 0.00 N ATOM 0 H ASN A 19 -1.313 13.677 2.466 1.00 0.00 H new ATOM 0 HA ASN A 19 0.136 14.352 -0.003 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.679 15.472 2.780 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.868 15.493 1.493 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.716 18.649 0.553 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.025 17.618 1.139 1.00 0.00 H new ATOM 308 N LEU A 20 0.262 11.950 1.793 1.00 0.00 N ATOM 309 CA LEU A 20 0.909 10.719 2.213 1.00 0.00 C ATOM 310 C LEU A 20 0.281 9.538 1.471 1.00 0.00 C ATOM 311 O LEU A 20 -0.851 9.629 0.997 1.00 0.00 O ATOM 312 CB LEU A 20 0.863 10.583 3.737 1.00 0.00 C ATOM 313 CG LEU A 20 1.599 11.664 4.530 1.00 0.00 C ATOM 314 CD1 LEU A 20 1.153 11.671 5.993 1.00 0.00 C ATOM 315 CD2 LEU A 20 3.115 11.507 4.394 1.00 0.00 C ATOM 0 H LEU A 20 -0.755 11.900 1.739 1.00 0.00 H new ATOM 0 HA LEU A 20 1.966 10.735 1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.181 10.578 4.050 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.281 9.614 4.008 1.00 0.00 H new ATOM 0 HG LEU A 20 1.336 12.634 4.109 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.692 12.449 6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.082 11.867 6.046 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.367 10.702 6.443 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.615 12.288 4.967 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.415 10.530 4.773 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.397 11.591 3.344 1.00 0.00 H new ATOM 327 N CYS A 21 1.042 8.457 1.393 1.00 0.00 N ATOM 328 CA CYS A 21 0.574 7.259 0.716 1.00 0.00 C ATOM 329 C CYS A 21 0.406 6.152 1.759 1.00 0.00 C ATOM 330 O CYS A 21 1.387 5.683 2.334 1.00 0.00 O ATOM 331 CB CYS A 21 1.519 6.841 -0.413 1.00 0.00 C ATOM 332 SG CYS A 21 2.234 8.228 -1.369 1.00 0.00 S ATOM 0 H CYS A 21 1.980 8.385 1.787 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.387 7.459 0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.333 6.254 0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.978 6.187 -1.097 1.00 0.00 H new ATOM 337 N TYR A 22 -0.844 5.768 1.971 1.00 0.00 N ATOM 338 CA TYR A 22 -1.153 4.725 2.934 1.00 0.00 C ATOM 339 C TYR A 22 -1.276 3.363 2.248 1.00 0.00 C ATOM 340 O TYR A 22 -1.685 3.282 1.091 1.00 0.00 O ATOM 341 CB TYR A 22 -2.506 5.101 3.543 1.00 0.00 C ATOM 342 CG TYR A 22 -3.707 4.515 2.798 1.00 0.00 C ATOM 343 CD1 TYR A 22 -4.020 3.178 2.937 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.477 5.324 1.987 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.151 2.627 2.236 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.608 4.773 1.286 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.889 3.452 1.445 1.00 0.00 C ATOM 348 OH TYR A 22 -6.957 2.931 0.783 1.00 0.00 O ATOM 0 H TYR A 22 -1.655 6.160 1.492 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.364 4.648 3.682 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.533 4.763 4.579 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.596 6.187 3.560 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.417 2.545 3.571 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.231 6.370 1.878 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.407 1.583 2.336 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.219 5.395 0.649 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.391 3.635 0.258 1.00 0.00 H new ATOM 358 N LYS A 23 -0.915 2.327 2.991 1.00 0.00 N ATOM 359 CA LYS A 23 -0.980 0.973 2.468 1.00 0.00 C ATOM 360 C LYS A 23 -1.511 0.036 3.556 1.00 0.00 C ATOM 361 O LYS A 23 -1.038 0.066 4.691 1.00 0.00 O ATOM 362 CB LYS A 23 0.377 0.551 1.902 1.00 0.00 C ATOM 363 CG LYS A 23 1.281 -0.006 3.004 1.00 0.00 C ATOM 364 CD LYS A 23 2.717 -0.174 2.502 1.00 0.00 C ATOM 365 CE LYS A 23 3.514 1.120 2.676 1.00 0.00 C ATOM 366 NZ LYS A 23 4.862 0.982 2.082 1.00 0.00 N ATOM 0 H LYS A 23 -0.577 2.398 3.951 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.678 0.921 1.632 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.234 -0.203 1.128 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.859 1.406 1.428 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.268 0.664 3.863 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.896 -0.967 3.344 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.205 -0.982 3.048 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.707 -0.461 1.450 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.984 1.947 2.203 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.600 1.362 3.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.549 1.515 2.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.132 -0.022 2.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.854 1.356 1.112 1.00 0.00 H new ATOM 380 N MET A 24 -2.487 -0.773 3.170 1.00 0.00 N ATOM 381 CA MET A 24 -3.087 -1.716 4.098 1.00 0.00 C ATOM 382 C MET A 24 -2.627 -3.145 3.801 1.00 0.00 C ATOM 383 O MET A 24 -2.818 -3.645 2.693 1.00 0.00 O ATOM 384 CB MET A 24 -4.612 -1.638 3.992 1.00 0.00 C ATOM 385 CG MET A 24 -5.281 -2.402 5.136 1.00 0.00 C ATOM 386 SD MET A 24 -7.045 -2.475 4.871 1.00 0.00 S ATOM 387 CE MET A 24 -7.280 -4.244 4.839 1.00 0.00 C ATOM 0 H MET A 24 -2.877 -0.795 2.228 1.00 0.00 H new ATOM 0 HA MET A 24 -2.771 -1.454 5.108 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.929 -0.595 4.012 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.935 -2.051 3.036 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.872 -3.410 5.199 1.00 0.00 H new ATOM 0 HG3 MET A 24 -5.067 -1.912 6.086 1.00 0.00 H new ATOM 0 HE1 MET A 24 -8.335 -4.468 4.681 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.692 -4.675 4.028 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.957 -4.671 5.788 1.00 0.00 H new ATOM 397 N PHE A 25 -2.031 -3.762 4.810 1.00 0.00 N ATOM 398 CA PHE A 25 -1.543 -5.124 4.671 1.00 0.00 C ATOM 399 C PHE A 25 -1.935 -5.973 5.882 1.00 0.00 C ATOM 400 O PHE A 25 -2.230 -5.440 6.950 1.00 0.00 O ATOM 401 CB PHE A 25 -0.017 -5.046 4.591 1.00 0.00 C ATOM 402 CG PHE A 25 0.677 -5.016 5.955 1.00 0.00 C ATOM 403 CD1 PHE A 25 0.902 -3.827 6.577 1.00 0.00 C ATOM 404 CD2 PHE A 25 1.068 -6.177 6.544 1.00 0.00 C ATOM 405 CE1 PHE A 25 1.546 -3.800 7.842 1.00 0.00 C ATOM 406 CE2 PHE A 25 1.712 -6.149 7.810 1.00 0.00 C ATOM 407 CZ PHE A 25 1.938 -4.961 8.432 1.00 0.00 C ATOM 0 H PHE A 25 -1.875 -3.344 5.727 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.974 -5.585 3.782 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.351 -5.902 4.026 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.262 -4.152 4.033 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.591 -2.905 6.109 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.889 -7.120 6.050 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.725 -2.857 8.336 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.022 -7.071 8.279 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.428 -4.939 9.394 1.00 0.00 H new ATOM 417 N MET A 26 -1.927 -7.282 5.674 1.00 0.00 N ATOM 418 CA MET A 26 -2.278 -8.210 6.735 1.00 0.00 C ATOM 419 C MET A 26 -1.043 -8.609 7.546 1.00 0.00 C ATOM 420 O MET A 26 0.001 -8.925 6.978 1.00 0.00 O ATOM 421 CB MET A 26 -2.916 -9.462 6.128 1.00 0.00 C ATOM 422 CG MET A 26 -4.433 -9.301 6.010 1.00 0.00 C ATOM 423 SD MET A 26 -4.872 -8.865 4.335 1.00 0.00 S ATOM 424 CE MET A 26 -6.613 -8.531 4.549 1.00 0.00 C ATOM 0 H MET A 26 -1.683 -7.721 4.786 1.00 0.00 H new ATOM 0 HA MET A 26 -2.985 -7.718 7.403 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.489 -9.651 5.143 1.00 0.00 H new ATOM 0 HB3 MET A 26 -2.686 -10.329 6.747 1.00 0.00 H new ATOM 0 HG2 MET A 26 -4.929 -10.229 6.295 1.00 0.00 H new ATOM 0 HG3 MET A 26 -4.780 -8.530 6.698 1.00 0.00 H new ATOM 0 HE1 MET A 26 -7.048 -8.242 3.592 1.00 0.00 H new ATOM 0 HE2 MET A 26 -7.112 -9.426 4.919 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.743 -7.720 5.266 1.00 0.00 H new ATOM 434 N VAL A 27 -1.204 -8.581 8.861 1.00 0.00 N ATOM 435 CA VAL A 27 -0.116 -8.936 9.755 1.00 0.00 C ATOM 436 C VAL A 27 0.224 -10.417 9.576 1.00 0.00 C ATOM 437 O VAL A 27 -0.078 -11.236 10.442 1.00 0.00 O ATOM 438 CB VAL A 27 -0.485 -8.577 11.196 1.00 0.00 C ATOM 439 CG1 VAL A 27 0.560 -9.109 12.179 1.00 0.00 C ATOM 440 CG2 VAL A 27 -0.669 -7.067 11.356 1.00 0.00 C ATOM 0 H VAL A 27 -2.072 -8.318 9.328 1.00 0.00 H new ATOM 0 HA VAL A 27 0.780 -8.366 9.511 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.436 -9.056 11.426 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.273 -8.840 13.196 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.620 -10.194 12.094 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.532 -8.673 11.948 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.931 -6.840 12.389 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.259 -6.558 11.096 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.467 -6.726 10.696 1.00 0.00 H new ATOM 450 N ALA A 28 0.848 -10.715 8.446 1.00 0.00 N ATOM 451 CA ALA A 28 1.233 -12.083 8.142 1.00 0.00 C ATOM 452 C ALA A 28 2.238 -12.082 6.989 1.00 0.00 C ATOM 453 O ALA A 28 3.225 -12.814 7.021 1.00 0.00 O ATOM 454 CB ALA A 28 -0.017 -12.906 7.825 1.00 0.00 C ATOM 0 H ALA A 28 1.097 -10.033 7.730 1.00 0.00 H new ATOM 0 HA ALA A 28 1.719 -12.545 9.002 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.271 -13.932 7.597 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.685 -12.900 8.686 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.529 -12.473 6.966 1.00 0.00 H new ATOM 460 N ALA A 29 1.952 -11.250 5.998 1.00 0.00 N ATOM 461 CA ALA A 29 2.819 -11.144 4.837 1.00 0.00 C ATOM 462 C ALA A 29 3.297 -9.697 4.694 1.00 0.00 C ATOM 463 O ALA A 29 2.791 -8.952 3.856 1.00 0.00 O ATOM 464 CB ALA A 29 2.073 -11.636 3.595 1.00 0.00 C ATOM 0 H ALA A 29 1.132 -10.643 5.975 1.00 0.00 H new ATOM 0 HA ALA A 29 3.701 -11.773 4.958 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.724 -11.556 2.724 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.780 -12.677 3.735 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.183 -11.026 3.440 1.00 0.00 H new ATOM 470 N PRO A 30 4.292 -9.334 5.547 1.00 0.00 N ATOM 471 CA PRO A 30 4.845 -7.991 5.524 1.00 0.00 C ATOM 472 C PRO A 30 5.762 -7.796 4.315 1.00 0.00 C ATOM 473 O PRO A 30 6.926 -7.429 4.468 1.00 0.00 O ATOM 474 CB PRO A 30 5.570 -7.840 6.851 1.00 0.00 C ATOM 475 CG PRO A 30 5.794 -9.253 7.366 1.00 0.00 C ATOM 476 CD PRO A 30 4.916 -10.190 6.552 1.00 0.00 C ATOM 0 HA PRO A 30 4.079 -7.223 5.415 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.517 -7.317 6.721 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.977 -7.257 7.556 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.843 -9.533 7.270 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.543 -9.318 8.425 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.505 -10.981 6.088 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.168 -10.675 7.178 1.00 0.00 H new ATOM 484 N HIS A 31 5.204 -8.051 3.141 1.00 0.00 N ATOM 485 CA HIS A 31 5.957 -7.908 1.907 1.00 0.00 C ATOM 486 C HIS A 31 5.010 -7.524 0.768 1.00 0.00 C ATOM 487 O HIS A 31 5.278 -6.581 0.025 1.00 0.00 O ATOM 488 CB HIS A 31 6.758 -9.177 1.609 1.00 0.00 C ATOM 489 CG HIS A 31 7.467 -9.158 0.276 1.00 0.00 C ATOM 490 ND1 HIS A 31 7.347 -10.178 -0.651 1.00 0.00 N ATOM 491 CD2 HIS A 31 8.302 -8.232 -0.276 1.00 0.00 C ATOM 492 CE1 HIS A 31 8.083 -9.870 -1.709 1.00 0.00 C ATOM 493 NE2 HIS A 31 8.675 -8.664 -1.475 1.00 0.00 N ATOM 0 H HIS A 31 4.238 -8.356 3.018 1.00 0.00 H new ATOM 0 HA HIS A 31 6.686 -7.104 2.013 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.495 -9.323 2.399 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.085 -10.034 1.639 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.608 -7.304 0.184 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.194 -10.469 -2.601 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.301 -8.175 -2.115 1.00 0.00 H new ATOM 501 N VAL A 32 3.922 -8.273 0.668 1.00 0.00 N ATOM 502 CA VAL A 32 2.934 -8.023 -0.367 1.00 0.00 C ATOM 503 C VAL A 32 1.762 -7.241 0.231 1.00 0.00 C ATOM 504 O VAL A 32 1.111 -7.707 1.165 1.00 0.00 O ATOM 505 CB VAL A 32 2.504 -9.343 -1.010 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.501 -9.102 -2.139 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.718 -10.128 -1.513 1.00 0.00 C ATOM 0 H VAL A 32 3.703 -9.053 1.287 1.00 0.00 H new ATOM 0 HA VAL A 32 3.361 -7.413 -1.163 1.00 0.00 H new ATOM 0 HB VAL A 32 2.010 -9.943 -0.246 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.212 -10.057 -2.579 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.617 -8.604 -1.740 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.958 -8.474 -2.904 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.385 -11.062 -1.966 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.252 -9.535 -2.255 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.382 -10.346 -0.677 1.00 0.00 H new ATOM 517 N PRO A 33 1.524 -6.033 -0.346 1.00 0.00 N ATOM 518 CA PRO A 33 0.442 -5.181 0.119 1.00 0.00 C ATOM 519 C PRO A 33 -0.914 -5.712 -0.349 1.00 0.00 C ATOM 520 O PRO A 33 -0.979 -6.690 -1.093 1.00 0.00 O ATOM 521 CB PRO A 33 0.763 -3.802 -0.432 1.00 0.00 C ATOM 522 CG PRO A 33 1.752 -4.025 -1.565 1.00 0.00 C ATOM 523 CD PRO A 33 2.274 -5.448 -1.454 1.00 0.00 C ATOM 0 HA PRO A 33 0.366 -5.153 1.206 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.138 -3.306 -0.792 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.191 -3.163 0.340 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.269 -3.870 -2.530 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.573 -3.311 -1.501 1.00 0.00 H new ATOM 0 HD2 PRO A 33 2.112 -6.002 -2.378 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.346 -5.462 -1.258 1.00 0.00 H new ATOM 531 N VAL A 34 -1.964 -5.044 0.105 1.00 0.00 N ATOM 532 CA VAL A 34 -3.315 -5.436 -0.258 1.00 0.00 C ATOM 533 C VAL A 34 -4.008 -4.269 -0.965 1.00 0.00 C ATOM 534 O VAL A 34 -4.422 -4.394 -2.116 1.00 0.00 O ATOM 535 CB VAL A 34 -4.071 -5.917 0.982 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.423 -6.523 0.599 1.00 0.00 C ATOM 537 CG2 VAL A 34 -3.231 -6.913 1.785 1.00 0.00 C ATOM 0 H VAL A 34 -1.906 -4.233 0.721 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.295 -6.273 -0.956 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.260 -5.051 1.616 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.940 -6.857 1.499 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.028 -5.772 0.091 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.266 -7.373 -0.066 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.792 -7.239 2.661 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.997 -7.776 1.162 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.305 -6.434 2.104 1.00 0.00 H new ATOM 547 N LYS A 35 -4.112 -3.161 -0.246 1.00 0.00 N ATOM 548 CA LYS A 35 -4.747 -1.973 -0.790 1.00 0.00 C ATOM 549 C LYS A 35 -3.739 -0.822 -0.802 1.00 0.00 C ATOM 550 O LYS A 35 -2.777 -0.826 -0.036 1.00 0.00 O ATOM 551 CB LYS A 35 -6.034 -1.656 -0.026 1.00 0.00 C ATOM 552 CG LYS A 35 -6.985 -2.855 -0.032 1.00 0.00 C ATOM 553 CD LYS A 35 -7.540 -3.121 1.369 1.00 0.00 C ATOM 554 CE LYS A 35 -8.646 -4.178 1.328 1.00 0.00 C ATOM 555 NZ LYS A 35 -9.927 -3.571 0.901 1.00 0.00 N ATOM 0 H LYS A 35 -3.767 -3.061 0.709 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.051 -2.142 -1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.793 -1.383 1.002 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.526 -0.795 -0.477 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.807 -2.669 -0.723 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.459 -3.739 -0.393 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.736 -3.455 2.025 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.932 -2.195 1.791 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.368 -4.977 0.641 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.762 -4.631 2.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.667 -4.302 0.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.198 -2.824 1.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.817 -3.160 -0.048 1.00 0.00 H new ATOM 569 N ARG A 36 -3.995 0.137 -1.680 1.00 0.00 N ATOM 570 CA ARG A 36 -3.123 1.292 -1.802 1.00 0.00 C ATOM 571 C ARG A 36 -3.934 2.533 -2.182 1.00 0.00 C ATOM 572 O ARG A 36 -4.616 2.543 -3.206 1.00 0.00 O ATOM 573 CB ARG A 36 -2.040 1.056 -2.857 1.00 0.00 C ATOM 574 CG ARG A 36 -1.115 -0.090 -2.446 1.00 0.00 C ATOM 575 CD ARG A 36 -1.545 -1.404 -3.100 1.00 0.00 C ATOM 576 NE ARG A 36 -0.382 -2.054 -3.745 1.00 0.00 N ATOM 577 CZ ARG A 36 0.453 -1.433 -4.589 1.00 0.00 C ATOM 578 NH1 ARG A 36 0.259 -0.143 -4.896 1.00 0.00 N ATOM 579 NH2 ARG A 36 1.483 -2.101 -5.126 1.00 0.00 N ATOM 0 H ARG A 36 -4.794 0.137 -2.314 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.644 1.449 -0.835 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.505 0.827 -3.816 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.457 1.967 -2.995 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.090 0.145 -2.733 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.125 -0.199 -1.362 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.974 -2.069 -2.351 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.322 -1.214 -3.840 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.205 -3.036 -3.534 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.524 0.366 -4.487 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.895 0.330 -5.539 1.00 0.00 H new ATOM 0 HH21 ARG A 36 1.632 -3.083 -4.892 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.118 -1.628 -5.768 1.00 0.00 H new ATOM 593 N GLY A 37 -3.834 3.548 -1.338 1.00 0.00 N ATOM 594 CA GLY A 37 -4.550 4.791 -1.572 1.00 0.00 C ATOM 595 C GLY A 37 -3.809 5.976 -0.952 1.00 0.00 C ATOM 596 O GLY A 37 -2.694 5.825 -0.454 1.00 0.00 O ATOM 0 H GLY A 37 -3.267 3.536 -0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.667 4.951 -2.644 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.552 4.723 -1.149 1.00 0.00 H new ATOM 600 N CYS A 38 -4.457 7.131 -1.002 1.00 0.00 N ATOM 601 CA CYS A 38 -3.873 8.342 -0.452 1.00 0.00 C ATOM 602 C CYS A 38 -4.505 8.600 0.918 1.00 0.00 C ATOM 603 O CYS A 38 -5.525 8.002 1.257 1.00 0.00 O ATOM 604 CB CYS A 38 -4.049 9.534 -1.395 1.00 0.00 C ATOM 605 SG CYS A 38 -2.975 9.505 -2.876 1.00 0.00 S ATOM 0 H CYS A 38 -5.381 7.253 -1.415 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.797 8.210 -0.336 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.089 9.573 -1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.853 10.451 -0.839 1.00 0.00 H new ATOM 610 N ILE A 39 -3.873 9.490 1.668 1.00 0.00 N ATOM 611 CA ILE A 39 -4.360 9.835 2.992 1.00 0.00 C ATOM 612 C ILE A 39 -3.695 11.133 3.454 1.00 0.00 C ATOM 613 O ILE A 39 -2.700 11.565 2.875 1.00 0.00 O ATOM 614 CB ILE A 39 -4.160 8.665 3.958 1.00 0.00 C ATOM 615 CG1 ILE A 39 -5.185 8.709 5.093 1.00 0.00 C ATOM 616 CG2 ILE A 39 -2.724 8.627 4.484 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.613 7.297 5.500 1.00 0.00 C ATOM 0 H ILE A 39 -3.027 9.983 1.383 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.434 10.018 2.966 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.327 7.738 3.410 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.759 9.226 5.953 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.058 9.281 4.778 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.609 7.786 5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.033 8.512 3.649 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.505 9.556 5.011 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.342 7.357 6.308 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.061 6.792 4.644 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.742 6.736 5.838 1.00 0.00 H new ATOM 629 N ASP A 40 -4.273 11.720 4.492 1.00 0.00 N ATOM 630 CA ASP A 40 -3.750 12.960 5.038 1.00 0.00 C ATOM 631 C ASP A 40 -3.108 12.683 6.399 1.00 0.00 C ATOM 632 O ASP A 40 -1.923 12.945 6.596 1.00 0.00 O ATOM 633 CB ASP A 40 -4.865 13.987 5.242 1.00 0.00 C ATOM 634 CG ASP A 40 -4.469 15.220 6.055 1.00 0.00 C ATOM 635 OD1 ASP A 40 -3.287 15.614 5.949 1.00 0.00 O ATOM 636 OD2 ASP A 40 -5.356 15.741 6.765 1.00 0.00 O ATOM 0 H ASP A 40 -5.099 11.359 4.969 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.020 13.356 4.332 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.220 14.314 4.265 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.703 13.497 5.738 1.00 0.00 H new ATOM 641 N VAL A 41 -3.920 12.156 7.304 1.00 0.00 N ATOM 642 CA VAL A 41 -3.447 11.840 8.641 1.00 0.00 C ATOM 643 C VAL A 41 -3.280 10.325 8.773 1.00 0.00 C ATOM 644 O VAL A 41 -4.222 9.570 8.535 1.00 0.00 O ATOM 645 CB VAL A 41 -4.397 12.431 9.685 1.00 0.00 C ATOM 646 CG1 VAL A 41 -5.677 11.600 9.794 1.00 0.00 C ATOM 647 CG2 VAL A 41 -3.707 12.556 11.045 1.00 0.00 C ATOM 0 H VAL A 41 -4.903 11.940 7.137 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.471 12.291 8.818 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.675 13.433 9.357 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.335 12.042 10.543 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.184 11.585 8.829 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.425 10.581 10.088 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.404 12.979 11.769 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.387 11.570 11.382 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.839 13.208 10.954 1.00 0.00 H new ATOM 657 N CYS A 42 -2.075 9.926 9.153 1.00 0.00 N ATOM 658 CA CYS A 42 -1.773 8.514 9.320 1.00 0.00 C ATOM 659 C CYS A 42 -2.652 7.965 10.446 1.00 0.00 C ATOM 660 O CYS A 42 -2.547 8.403 11.590 1.00 0.00 O ATOM 661 CB CYS A 42 -0.285 8.283 9.593 1.00 0.00 C ATOM 662 SG CYS A 42 0.273 6.552 9.385 1.00 0.00 S ATOM 0 H CYS A 42 -1.297 10.555 9.350 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.993 7.980 8.396 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.296 8.920 8.926 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.063 8.602 10.611 1.00 0.00 H new ATOM 667 N PRO A 43 -3.521 6.988 10.072 1.00 0.00 N ATOM 668 CA PRO A 43 -4.417 6.374 11.037 1.00 0.00 C ATOM 669 C PRO A 43 -3.662 5.402 11.946 1.00 0.00 C ATOM 670 O PRO A 43 -2.508 5.067 11.681 1.00 0.00 O ATOM 671 CB PRO A 43 -5.489 5.693 10.201 1.00 0.00 C ATOM 672 CG PRO A 43 -4.903 5.555 8.805 1.00 0.00 C ATOM 673 CD PRO A 43 -3.672 6.443 8.726 1.00 0.00 C ATOM 0 HA PRO A 43 -4.862 7.100 11.718 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.746 4.718 10.615 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.405 6.284 10.184 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.638 4.517 8.603 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.635 5.850 8.053 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.791 5.874 8.428 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.803 7.236 7.990 1.00 0.00 H new ATOM 681 N LYS A 44 -4.343 4.977 13.000 1.00 0.00 N ATOM 682 CA LYS A 44 -3.750 4.051 13.950 1.00 0.00 C ATOM 683 C LYS A 44 -3.743 2.644 13.348 1.00 0.00 C ATOM 684 O LYS A 44 -4.434 2.383 12.364 1.00 0.00 O ATOM 685 CB LYS A 44 -4.465 4.138 15.300 1.00 0.00 C ATOM 686 CG LYS A 44 -3.592 3.571 16.421 1.00 0.00 C ATOM 687 CD LYS A 44 -4.027 4.113 17.783 1.00 0.00 C ATOM 688 CE LYS A 44 -5.408 3.581 18.169 1.00 0.00 C ATOM 689 NZ LYS A 44 -5.756 3.993 19.548 1.00 0.00 N ATOM 0 H LYS A 44 -5.300 5.257 13.217 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.712 4.320 14.146 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.713 5.177 15.518 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.405 3.589 15.253 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.656 2.483 16.421 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.549 3.829 16.240 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.298 3.827 18.542 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.048 5.202 17.755 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.157 3.956 17.471 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.419 2.494 18.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.697 3.623 19.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.051 3.614 20.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.765 5.031 19.608 1.00 0.00 H new ATOM 703 N SER A 45 -2.954 1.776 13.963 1.00 0.00 N ATOM 704 CA SER A 45 -2.848 0.403 13.500 1.00 0.00 C ATOM 705 C SER A 45 -3.511 -0.541 14.505 1.00 0.00 C ATOM 706 O SER A 45 -3.697 -0.185 15.667 1.00 0.00 O ATOM 707 CB SER A 45 -1.386 0.006 13.284 1.00 0.00 C ATOM 708 OG SER A 45 -0.910 0.400 12.000 1.00 0.00 O ATOM 0 H SER A 45 -2.382 1.997 14.778 1.00 0.00 H new ATOM 0 HA SER A 45 -3.363 0.324 12.543 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.768 0.464 14.056 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.284 -1.074 13.393 1.00 0.00 H new ATOM 0 HG SER A 45 0.051 0.584 12.050 1.00 0.00 H new ATOM 714 N SER A 46 -3.850 -1.727 14.020 1.00 0.00 N ATOM 715 CA SER A 46 -4.488 -2.725 14.861 1.00 0.00 C ATOM 716 C SER A 46 -3.602 -3.968 14.963 1.00 0.00 C ATOM 717 O SER A 46 -2.505 -4.000 14.407 1.00 0.00 O ATOM 718 CB SER A 46 -5.869 -3.101 14.319 1.00 0.00 C ATOM 719 OG SER A 46 -5.804 -4.192 13.405 1.00 0.00 O ATOM 0 H SER A 46 -3.695 -2.019 13.055 1.00 0.00 H new ATOM 0 HA SER A 46 -4.621 -2.299 15.855 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.526 -3.362 15.149 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.311 -2.237 13.822 1.00 0.00 H new ATOM 0 HG SER A 46 -5.053 -4.059 12.789 1.00 0.00 H new ATOM 725 N LEU A 47 -4.110 -4.961 15.677 1.00 0.00 N ATOM 726 CA LEU A 47 -3.378 -6.203 15.859 1.00 0.00 C ATOM 727 C LEU A 47 -3.646 -7.127 14.669 1.00 0.00 C ATOM 728 O LEU A 47 -2.913 -8.090 14.449 1.00 0.00 O ATOM 729 CB LEU A 47 -3.717 -6.831 17.213 1.00 0.00 C ATOM 730 CG LEU A 47 -3.496 -5.942 18.438 1.00 0.00 C ATOM 731 CD1 LEU A 47 -4.002 -6.626 19.710 1.00 0.00 C ATOM 732 CD2 LEU A 47 -2.029 -5.525 18.556 1.00 0.00 C ATOM 0 H LEU A 47 -5.020 -4.931 16.137 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.305 -6.013 15.881 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.762 -7.140 17.197 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.119 -7.735 17.332 1.00 0.00 H new ATOM 0 HG LEU A 47 -4.080 -5.031 18.308 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.833 -5.973 20.566 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.068 -6.830 19.614 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.465 -7.563 19.857 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.900 -4.894 19.435 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.405 -6.413 18.652 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.736 -4.970 17.665 1.00 0.00 H new ATOM 744 N LEU A 48 -4.698 -6.801 13.932 1.00 0.00 N ATOM 745 CA LEU A 48 -5.071 -7.589 12.770 1.00 0.00 C ATOM 746 C LEU A 48 -4.469 -6.955 11.515 1.00 0.00 C ATOM 747 O LEU A 48 -3.589 -7.536 10.882 1.00 0.00 O ATOM 748 CB LEU A 48 -6.590 -7.761 12.705 1.00 0.00 C ATOM 749 CG LEU A 48 -7.134 -8.447 11.450 1.00 0.00 C ATOM 750 CD1 LEU A 48 -6.595 -9.874 11.328 1.00 0.00 C ATOM 751 CD2 LEU A 48 -8.663 -8.407 11.422 1.00 0.00 C ATOM 0 H LEU A 48 -5.304 -6.002 14.117 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.662 -8.597 12.845 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.908 -8.335 13.575 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.051 -6.777 12.786 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.782 -7.894 10.579 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.997 -10.339 10.428 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.507 -9.848 11.268 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.897 -10.453 12.201 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -9.023 -8.901 10.520 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -9.057 -8.921 12.299 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -9.000 -7.370 11.427 1.00 0.00 H new ATOM 763 N VAL A 49 -4.968 -5.771 11.191 1.00 0.00 N ATOM 764 CA VAL A 49 -4.491 -5.052 10.022 1.00 0.00 C ATOM 765 C VAL A 49 -3.514 -3.960 10.464 1.00 0.00 C ATOM 766 O VAL A 49 -3.581 -3.483 11.596 1.00 0.00 O ATOM 767 CB VAL A 49 -5.676 -4.505 9.224 1.00 0.00 C ATOM 768 CG1 VAL A 49 -6.589 -3.655 10.110 1.00 0.00 C ATOM 769 CG2 VAL A 49 -5.198 -3.710 8.007 1.00 0.00 C ATOM 0 H VAL A 49 -5.698 -5.292 11.718 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.950 -5.724 9.356 1.00 0.00 H new ATOM 0 HB VAL A 49 -6.256 -5.354 8.863 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.423 -3.279 9.518 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.971 -4.264 10.929 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.024 -2.816 10.515 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.060 -3.333 7.457 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.584 -2.873 8.338 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.609 -4.358 7.358 1.00 0.00 H new ATOM 779 N LYS A 50 -2.628 -3.597 9.548 1.00 0.00 N ATOM 780 CA LYS A 50 -1.639 -2.571 9.829 1.00 0.00 C ATOM 781 C LYS A 50 -1.570 -1.598 8.650 1.00 0.00 C ATOM 782 O LYS A 50 -1.470 -2.019 7.499 1.00 0.00 O ATOM 783 CB LYS A 50 -0.293 -3.207 10.181 1.00 0.00 C ATOM 784 CG LYS A 50 -0.240 -3.596 11.660 1.00 0.00 C ATOM 785 CD LYS A 50 1.201 -3.836 12.113 1.00 0.00 C ATOM 786 CE LYS A 50 1.721 -2.657 12.938 1.00 0.00 C ATOM 787 NZ LYS A 50 1.859 -1.452 12.091 1.00 0.00 N ATOM 0 H LYS A 50 -2.575 -3.995 8.611 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.930 -1.991 10.705 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.131 -4.090 9.563 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.513 -2.509 9.956 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.688 -2.806 12.263 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.831 -4.497 11.824 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.252 -4.749 12.705 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.840 -3.985 11.242 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.038 -2.453 13.762 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.685 -2.911 13.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.245 -0.671 12.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.502 -1.656 11.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.927 -1.181 11.718 1.00 0.00 H new ATOM 801 N TYR A 51 -1.626 -0.316 8.978 1.00 0.00 N ATOM 802 CA TYR A 51 -1.571 0.720 7.960 1.00 0.00 C ATOM 803 C TYR A 51 -0.269 1.518 8.060 1.00 0.00 C ATOM 804 O TYR A 51 -0.101 2.329 8.969 1.00 0.00 O ATOM 805 CB TYR A 51 -2.749 1.653 8.244 1.00 0.00 C ATOM 806 CG TYR A 51 -4.118 0.978 8.138 1.00 0.00 C ATOM 807 CD1 TYR A 51 -4.663 0.346 9.237 1.00 0.00 C ATOM 808 CD2 TYR A 51 -4.806 0.999 6.942 1.00 0.00 C ATOM 809 CE1 TYR A 51 -5.951 -0.290 9.136 1.00 0.00 C ATOM 810 CE2 TYR A 51 -6.094 0.363 6.841 1.00 0.00 C ATOM 811 CZ TYR A 51 -6.603 -0.250 7.944 1.00 0.00 C ATOM 812 OH TYR A 51 -7.820 -0.850 7.849 1.00 0.00 O ATOM 0 H TYR A 51 -1.709 0.029 9.934 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.616 0.281 6.963 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.637 2.068 9.246 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.713 2.490 7.546 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -4.124 0.328 10.173 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.378 1.492 6.082 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.389 -0.788 9.988 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.643 0.372 5.911 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.852 -1.399 7.038 1.00 0.00 H new ATOM 822 N VAL A 52 0.620 1.258 7.112 1.00 0.00 N ATOM 823 CA VAL A 52 1.902 1.942 7.081 1.00 0.00 C ATOM 824 C VAL A 52 1.818 3.131 6.122 1.00 0.00 C ATOM 825 O VAL A 52 1.398 2.980 4.976 1.00 0.00 O ATOM 826 CB VAL A 52 3.013 0.955 6.715 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.368 1.661 6.631 1.00 0.00 C ATOM 828 CG2 VAL A 52 3.061 -0.208 7.707 1.00 0.00 C ATOM 0 H VAL A 52 0.478 0.584 6.360 1.00 0.00 H new ATOM 0 HA VAL A 52 2.148 2.337 8.067 1.00 0.00 H new ATOM 0 HB VAL A 52 2.787 0.546 5.730 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.140 0.937 6.370 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.326 2.439 5.868 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.604 2.111 7.595 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.859 -0.895 7.424 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.251 0.176 8.709 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.107 -0.736 7.696 1.00 0.00 H new ATOM 838 N CYS A 53 2.226 4.287 6.625 1.00 0.00 N ATOM 839 CA CYS A 53 2.202 5.501 5.827 1.00 0.00 C ATOM 840 C CYS A 53 3.646 5.906 5.526 1.00 0.00 C ATOM 841 O CYS A 53 4.529 5.740 6.366 1.00 0.00 O ATOM 842 CB CYS A 53 1.429 6.622 6.525 1.00 0.00 C ATOM 843 SG CYS A 53 -0.043 6.070 7.462 1.00 0.00 S ATOM 0 H CYS A 53 2.575 4.408 7.576 1.00 0.00 H new ATOM 0 HA CYS A 53 1.675 5.314 4.891 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.104 7.139 7.207 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.114 7.348 5.776 1.00 0.00 H new ATOM 848 N CYS A 54 3.842 6.429 4.324 1.00 0.00 N ATOM 849 CA CYS A 54 5.164 6.859 3.902 1.00 0.00 C ATOM 850 C CYS A 54 5.017 8.169 3.124 1.00 0.00 C ATOM 851 O CYS A 54 4.039 8.361 2.404 1.00 0.00 O ATOM 852 CB CYS A 54 5.872 5.782 3.077 1.00 0.00 C ATOM 853 SG CYS A 54 4.779 4.824 1.965 1.00 0.00 S ATOM 0 H CYS A 54 3.107 6.564 3.629 1.00 0.00 H new ATOM 0 HA CYS A 54 5.792 7.025 4.777 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.650 6.256 2.479 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.369 5.091 3.758 1.00 0.00 H new ATOM 858 N ASN A 55 6.004 9.035 3.296 1.00 0.00 N ATOM 859 CA ASN A 55 5.997 10.321 2.619 1.00 0.00 C ATOM 860 C ASN A 55 6.954 10.270 1.426 1.00 0.00 C ATOM 861 O ASN A 55 7.778 11.165 1.248 1.00 0.00 O ATOM 862 CB ASN A 55 6.467 11.438 3.554 1.00 0.00 C ATOM 863 CG ASN A 55 7.902 11.193 4.023 1.00 0.00 C ATOM 864 OD1 ASN A 55 8.393 10.076 4.047 1.00 0.00 O ATOM 865 ND2 ASN A 55 8.546 12.296 4.395 1.00 0.00 N ATOM 0 H ASN A 55 6.814 8.872 3.894 1.00 0.00 H new ATOM 0 HA ASN A 55 4.977 10.526 2.296 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.408 12.397 3.039 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.804 11.498 4.417 1.00 0.00 H new ATOM 0 HD21 ASN A 55 9.509 12.237 4.725 1.00 0.00 H new ATOM 0 HD22 ASN A 55 8.076 13.200 4.350 1.00 0.00 H new ATOM 872 N THR A 56 6.812 9.213 0.640 1.00 0.00 N ATOM 873 CA THR A 56 7.654 9.033 -0.531 1.00 0.00 C ATOM 874 C THR A 56 6.804 8.649 -1.744 1.00 0.00 C ATOM 875 O THR A 56 5.735 8.058 -1.596 1.00 0.00 O ATOM 876 CB THR A 56 8.726 7.997 -0.188 1.00 0.00 C ATOM 877 OG1 THR A 56 8.097 7.151 0.771 1.00 0.00 O ATOM 878 CG2 THR A 56 9.907 8.606 0.570 1.00 0.00 C ATOM 0 H THR A 56 6.127 8.473 0.791 1.00 0.00 H new ATOM 0 HA THR A 56 8.155 9.962 -0.805 1.00 0.00 H new ATOM 0 HB THR A 56 9.085 7.529 -1.105 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.722 6.448 1.047 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.639 7.828 0.789 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.372 9.380 -0.041 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.553 9.044 1.503 1.00 0.00 H new ATOM 886 N ASP A 57 7.311 9.001 -2.916 1.00 0.00 N ATOM 887 CA ASP A 57 6.612 8.701 -4.154 1.00 0.00 C ATOM 888 C ASP A 57 6.635 7.190 -4.394 1.00 0.00 C ATOM 889 O ASP A 57 7.622 6.524 -4.087 1.00 0.00 O ATOM 890 CB ASP A 57 7.288 9.379 -5.347 1.00 0.00 C ATOM 891 CG ASP A 57 7.256 10.909 -5.325 1.00 0.00 C ATOM 892 OD1 ASP A 57 6.186 11.459 -5.663 1.00 0.00 O ATOM 893 OD2 ASP A 57 8.302 11.493 -4.969 1.00 0.00 O ATOM 0 H ASP A 57 8.198 9.491 -3.035 1.00 0.00 H new ATOM 0 HA ASP A 57 5.590 9.069 -4.062 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.327 9.053 -5.390 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.807 9.034 -6.262 1.00 0.00 H new ATOM 898 N LYS A 58 5.535 6.693 -4.941 1.00 0.00 N ATOM 899 CA LYS A 58 5.416 5.273 -5.226 1.00 0.00 C ATOM 900 C LYS A 58 6.038 4.474 -4.079 1.00 0.00 C ATOM 901 O LYS A 58 6.880 3.607 -4.307 1.00 0.00 O ATOM 902 CB LYS A 58 6.015 4.950 -6.596 1.00 0.00 C ATOM 903 CG LYS A 58 7.475 5.399 -6.677 1.00 0.00 C ATOM 904 CD LYS A 58 8.134 4.895 -7.962 1.00 0.00 C ATOM 905 CE LYS A 58 9.075 3.724 -7.673 1.00 0.00 C ATOM 906 NZ LYS A 58 8.309 2.543 -7.219 1.00 0.00 N ATOM 0 H LYS A 58 4.718 7.249 -5.194 1.00 0.00 H new ATOM 0 HA LYS A 58 4.367 4.982 -5.286 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.950 3.878 -6.781 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.435 5.444 -7.376 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.527 6.487 -6.640 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.023 5.024 -5.812 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.366 4.583 -8.670 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.691 5.706 -8.432 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.641 3.475 -8.571 1.00 0.00 H new ATOM 0 HE3 LYS A 58 9.798 4.011 -6.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.960 1.747 -7.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.815 2.769 -6.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.613 2.281 -7.946 1.00 0.00 H new ATOM 920 N CYS A 59 5.599 4.794 -2.871 1.00 0.00 N ATOM 921 CA CYS A 59 6.102 4.116 -1.688 1.00 0.00 C ATOM 922 C CYS A 59 5.076 3.063 -1.265 1.00 0.00 C ATOM 923 O CYS A 59 5.441 1.949 -0.895 1.00 0.00 O ATOM 924 CB CYS A 59 6.407 5.102 -0.558 1.00 0.00 C ATOM 925 SG CYS A 59 4.933 5.855 0.222 1.00 0.00 S ATOM 0 H CYS A 59 4.900 5.514 -2.686 1.00 0.00 H new ATOM 0 HA CYS A 59 7.048 3.627 -1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 59 6.983 4.586 0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.040 5.898 -0.950 1.00 0.00 H new ATOM 930 N ASN A 60 3.811 3.454 -1.333 1.00 0.00 N ATOM 931 CA ASN A 60 2.730 2.558 -0.962 1.00 0.00 C ATOM 932 C ASN A 60 2.455 1.592 -2.116 1.00 0.00 C ATOM 933 O ASN A 60 2.242 0.400 -1.896 1.00 0.00 O ATOM 934 CB ASN A 60 1.443 3.335 -0.679 1.00 0.00 C ATOM 935 CG ASN A 60 0.907 3.990 -1.953 1.00 0.00 C ATOM 936 OD1 ASN A 60 1.647 4.370 -2.846 1.00 0.00 O ATOM 937 ND2 ASN A 60 -0.418 4.102 -1.988 1.00 0.00 N ATOM 0 H ASN A 60 3.511 4.380 -1.640 1.00 0.00 H new ATOM 0 HA ASN A 60 3.032 2.020 -0.063 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.691 2.662 -0.268 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.633 4.099 0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.873 4.527 -2.796 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.979 3.763 -1.207 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -1.205 -8.293 2.963 1.00 0.00 O HETATM 948 O HOH A 62 5.618 -13.730 5.944 1.00 0.00 O