USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=14 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 24 MET CE :methyl -165:sc= -0.62 (180deg=-1.11) USER MOD Set 1.2: A 26 MET CE :methyl 179:sc= -0.149 (180deg=-0.181) USER MOD Set 1.3: A 51 TYR OH : rot 180:sc= -0.0229 USER MOD Single : A 1 LEU N :NH3+ -164:sc= -0.145 (180deg=-0.384) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 147:sc= 0.00762 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0168) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0526) USER MOD Single : A 19 ASN : amide:sc= -1.21 K(o=-1.2,f=-5.2!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 35 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0041) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.178 USER MOD Single : A 46 SER OG : rot 180:sc= 0.779 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.0271 K(o=-0.027,f=-5.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.42 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.25! C(o=-2.2!,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.609 14.535 -4.857 1.00 0.00 N ATOM 2 CA LEU A 1 2.460 13.949 -4.188 1.00 0.00 C ATOM 3 C LEU A 1 1.802 12.925 -5.115 1.00 0.00 C ATOM 4 O LEU A 1 0.631 13.062 -5.464 1.00 0.00 O ATOM 5 CB LEU A 1 1.507 15.043 -3.704 1.00 0.00 C ATOM 6 CG LEU A 1 2.147 16.195 -2.927 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.358 17.413 -3.828 1.00 0.00 C ATOM 8 CD2 LEU A 1 1.327 16.539 -1.682 1.00 0.00 C ATOM 0 H1 LEU A 1 4.210 15.016 -4.158 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.156 13.786 -5.327 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.284 15.223 -5.566 1.00 0.00 H new ATOM 0 HA LEU A 1 2.773 13.412 -3.292 1.00 0.00 H new ATOM 0 HB2 LEU A 1 0.992 15.458 -4.570 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.748 14.582 -3.072 1.00 0.00 H new ATOM 0 HG LEU A 1 3.131 15.872 -2.586 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.814 18.218 -3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 1 3.013 17.144 -4.656 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.397 17.747 -4.219 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.804 17.361 -1.148 1.00 0.00 H new ATOM 0 HD22 LEU A 1 0.321 16.835 -1.979 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.271 15.667 -1.031 1.00 0.00 H new ATOM 20 N LYS A 2 2.584 11.923 -5.487 1.00 0.00 N ATOM 21 CA LYS A 2 2.092 10.877 -6.367 1.00 0.00 C ATOM 22 C LYS A 2 2.251 9.520 -5.678 1.00 0.00 C ATOM 23 O LYS A 2 3.340 9.176 -5.221 1.00 0.00 O ATOM 24 CB LYS A 2 2.779 10.957 -7.732 1.00 0.00 C ATOM 25 CG LYS A 2 2.507 12.305 -8.403 1.00 0.00 C ATOM 26 CD LYS A 2 3.119 12.353 -9.805 1.00 0.00 C ATOM 27 CE LYS A 2 2.892 13.719 -10.456 1.00 0.00 C ATOM 28 NZ LYS A 2 3.483 13.751 -11.812 1.00 0.00 N ATOM 0 H LYS A 2 3.555 11.813 -5.195 1.00 0.00 H new ATOM 0 HA LYS A 2 1.028 11.014 -6.563 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.853 10.817 -7.612 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.422 10.150 -8.371 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.432 12.474 -8.466 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.921 13.109 -7.794 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.188 12.147 -9.746 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.678 11.573 -10.425 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.824 13.928 -10.513 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.337 14.500 -9.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.320 14.685 -12.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.506 13.573 -11.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.039 13.018 -12.401 1.00 0.00 H new ATOM 42 N CYS A 3 1.150 8.786 -5.626 1.00 0.00 N ATOM 43 CA CYS A 3 1.153 7.474 -5.000 1.00 0.00 C ATOM 44 C CYS A 3 0.524 6.476 -5.974 1.00 0.00 C ATOM 45 O CYS A 3 -0.170 6.870 -6.910 1.00 0.00 O ATOM 46 CB CYS A 3 0.432 7.489 -3.651 1.00 0.00 C ATOM 47 SG CYS A 3 0.781 8.952 -2.610 1.00 0.00 S ATOM 0 H CYS A 3 0.249 9.074 -6.007 1.00 0.00 H new ATOM 0 HA CYS A 3 2.178 7.173 -4.785 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.642 7.435 -3.829 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.709 6.592 -3.097 1.00 0.00 H new ATOM 52 N LYS A 4 0.788 5.203 -5.720 1.00 0.00 N ATOM 53 CA LYS A 4 0.256 4.145 -6.562 1.00 0.00 C ATOM 54 C LYS A 4 -1.083 3.671 -5.993 1.00 0.00 C ATOM 55 O LYS A 4 -1.367 3.874 -4.813 1.00 0.00 O ATOM 56 CB LYS A 4 1.285 3.025 -6.730 1.00 0.00 C ATOM 57 CG LYS A 4 2.450 3.478 -7.611 1.00 0.00 C ATOM 58 CD LYS A 4 2.285 2.967 -9.044 1.00 0.00 C ATOM 59 CE LYS A 4 3.422 3.465 -9.938 1.00 0.00 C ATOM 60 NZ LYS A 4 3.215 3.021 -11.335 1.00 0.00 N ATOM 0 H LYS A 4 1.364 4.880 -4.942 1.00 0.00 H new ATOM 0 HA LYS A 4 0.061 4.519 -7.567 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.660 2.722 -5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.808 2.151 -7.173 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.507 4.567 -7.614 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.389 3.111 -7.196 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.267 1.877 -9.045 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.329 3.302 -9.445 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.473 4.553 -9.900 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.375 3.088 -9.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.587 3.741 -11.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.714 2.122 -11.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.199 2.888 -11.510 1.00 0.00 H new ATOM 74 N LYS A 5 -1.869 3.047 -6.857 1.00 0.00 N ATOM 75 CA LYS A 5 -3.171 2.542 -6.455 1.00 0.00 C ATOM 76 C LYS A 5 -3.022 1.106 -5.949 1.00 0.00 C ATOM 77 O LYS A 5 -1.916 0.665 -5.639 1.00 0.00 O ATOM 78 CB LYS A 5 -4.179 2.690 -7.597 1.00 0.00 C ATOM 79 CG LYS A 5 -4.194 4.123 -8.133 1.00 0.00 C ATOM 80 CD LYS A 5 -5.511 4.426 -8.850 1.00 0.00 C ATOM 81 CE LYS A 5 -6.432 5.274 -7.971 1.00 0.00 C ATOM 82 NZ LYS A 5 -6.876 4.501 -6.790 1.00 0.00 N ATOM 0 H LYS A 5 -1.630 2.879 -7.834 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.570 3.132 -5.630 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.926 2.000 -8.402 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.175 2.419 -7.245 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.054 4.824 -7.310 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.360 4.267 -8.820 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.308 4.951 -9.783 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.010 3.493 -9.111 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.909 6.174 -7.648 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.298 5.598 -8.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.553 5.066 -6.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.333 3.621 -7.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.054 4.271 -6.196 1.00 0.00 H new ATOM 96 N LEU A 6 -4.151 0.416 -5.880 1.00 0.00 N ATOM 97 CA LEU A 6 -4.160 -0.961 -5.417 1.00 0.00 C ATOM 98 C LEU A 6 -3.157 -1.777 -6.235 1.00 0.00 C ATOM 99 O LEU A 6 -2.444 -2.618 -5.690 1.00 0.00 O ATOM 100 CB LEU A 6 -5.581 -1.527 -5.445 1.00 0.00 C ATOM 101 CG LEU A 6 -6.525 -1.024 -4.351 1.00 0.00 C ATOM 102 CD1 LEU A 6 -7.549 -0.040 -4.920 1.00 0.00 C ATOM 103 CD2 LEU A 6 -7.195 -2.193 -3.625 1.00 0.00 C ATOM 0 H LEU A 6 -5.066 0.785 -6.137 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.841 -1.014 -4.376 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.024 -1.296 -6.414 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.520 -2.613 -5.373 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.934 -0.482 -3.612 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.208 0.302 -4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.030 0.815 -5.354 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.140 -0.535 -5.691 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.861 -1.808 -2.852 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.770 -2.783 -4.339 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.432 -2.822 -3.166 1.00 0.00 H new ATOM 115 N VAL A 7 -3.134 -1.499 -7.530 1.00 0.00 N ATOM 116 CA VAL A 7 -2.230 -2.197 -8.429 1.00 0.00 C ATOM 117 C VAL A 7 -1.011 -1.314 -8.705 1.00 0.00 C ATOM 118 O VAL A 7 -1.153 -0.129 -9.002 1.00 0.00 O ATOM 119 CB VAL A 7 -2.972 -2.607 -9.702 1.00 0.00 C ATOM 120 CG1 VAL A 7 -2.039 -3.339 -10.669 1.00 0.00 C ATOM 121 CG2 VAL A 7 -4.198 -3.461 -9.372 1.00 0.00 C ATOM 0 H VAL A 7 -3.727 -0.800 -7.978 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.868 -3.117 -7.970 1.00 0.00 H new ATOM 0 HB VAL A 7 -3.319 -1.698 -10.194 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.592 -3.619 -11.566 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.212 -2.684 -10.943 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.648 -4.236 -10.189 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -4.707 -3.739 -10.295 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -3.883 -4.362 -8.846 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -4.879 -2.891 -8.739 1.00 0.00 H new ATOM 131 N PRO A 8 0.190 -1.943 -8.596 1.00 0.00 N ATOM 132 CA PRO A 8 1.433 -1.227 -8.830 1.00 0.00 C ATOM 133 C PRO A 8 1.655 -0.990 -10.325 1.00 0.00 C ATOM 134 O PRO A 8 2.649 -1.445 -10.889 1.00 0.00 O ATOM 135 CB PRO A 8 2.511 -2.095 -8.200 1.00 0.00 C ATOM 136 CG PRO A 8 1.897 -3.477 -8.048 1.00 0.00 C ATOM 137 CD PRO A 8 0.396 -3.345 -8.246 1.00 0.00 C ATOM 0 HA PRO A 8 1.434 -0.230 -8.389 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.401 -2.130 -8.828 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.819 -1.696 -7.234 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.319 -4.165 -8.780 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.117 -3.886 -7.062 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.041 -4.007 -9.036 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.148 -3.611 -7.340 1.00 0.00 H new ATOM 145 N LEU A 9 0.713 -0.277 -10.925 1.00 0.00 N ATOM 146 CA LEU A 9 0.793 0.027 -12.343 1.00 0.00 C ATOM 147 C LEU A 9 0.230 1.428 -12.593 1.00 0.00 C ATOM 148 O LEU A 9 0.835 2.225 -13.309 1.00 0.00 O ATOM 149 CB LEU A 9 0.107 -1.067 -13.165 1.00 0.00 C ATOM 150 CG LEU A 9 0.930 -2.331 -13.419 1.00 0.00 C ATOM 151 CD1 LEU A 9 0.023 -3.550 -13.594 1.00 0.00 C ATOM 152 CD2 LEU A 9 1.873 -2.142 -14.609 1.00 0.00 C ATOM 0 H LEU A 9 -0.110 0.099 -10.454 1.00 0.00 H new ATOM 0 HA LEU A 9 1.832 0.037 -12.672 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.813 -1.353 -12.656 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.179 -0.644 -14.128 1.00 0.00 H new ATOM 0 HG LEU A 9 1.551 -2.516 -12.543 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.633 -4.435 -13.773 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.570 -3.695 -12.691 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.642 -3.390 -14.443 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.446 -3.055 -14.768 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.291 -1.919 -15.503 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.555 -1.317 -14.405 1.00 0.00 H new ATOM 164 N PHE A 10 -0.921 1.685 -11.990 1.00 0.00 N ATOM 165 CA PHE A 10 -1.571 2.976 -12.138 1.00 0.00 C ATOM 166 C PHE A 10 -1.292 3.872 -10.930 1.00 0.00 C ATOM 167 O PHE A 10 -1.348 3.417 -9.788 1.00 0.00 O ATOM 168 CB PHE A 10 -3.076 2.711 -12.224 1.00 0.00 C ATOM 169 CG PHE A 10 -3.581 2.450 -13.645 1.00 0.00 C ATOM 170 CD1 PHE A 10 -3.495 1.202 -14.178 1.00 0.00 C ATOM 171 CD2 PHE A 10 -4.116 3.465 -14.374 1.00 0.00 C ATOM 172 CE1 PHE A 10 -3.963 0.959 -15.497 1.00 0.00 C ATOM 173 CE2 PHE A 10 -4.584 3.223 -15.692 1.00 0.00 C ATOM 174 CZ PHE A 10 -4.498 1.975 -16.226 1.00 0.00 C ATOM 0 H PHE A 10 -1.420 1.021 -11.398 1.00 0.00 H new ATOM 0 HA PHE A 10 -1.195 3.482 -13.027 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.320 1.852 -11.599 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.610 3.567 -11.811 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.071 0.395 -13.598 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.185 4.456 -13.950 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.894 -0.032 -15.921 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -5.008 4.030 -16.271 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.854 1.791 -17.229 1.00 0.00 H new ATOM 184 N SER A 11 -0.998 5.130 -11.222 1.00 0.00 N ATOM 185 CA SER A 11 -0.710 6.095 -10.174 1.00 0.00 C ATOM 186 C SER A 11 -1.510 7.377 -10.409 1.00 0.00 C ATOM 187 O SER A 11 -1.807 7.728 -11.550 1.00 0.00 O ATOM 188 CB SER A 11 0.787 6.407 -10.110 1.00 0.00 C ATOM 189 OG SER A 11 1.371 6.492 -11.406 1.00 0.00 O ATOM 0 H SER A 11 -0.953 5.504 -12.170 1.00 0.00 H new ATOM 0 HA SER A 11 -1.005 5.661 -9.218 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.939 7.348 -9.582 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.294 5.633 -9.534 1.00 0.00 H new ATOM 0 HG SER A 11 2.326 6.694 -11.322 1.00 0.00 H new ATOM 195 N LYS A 12 -1.838 8.042 -9.311 1.00 0.00 N ATOM 196 CA LYS A 12 -2.598 9.278 -9.383 1.00 0.00 C ATOM 197 C LYS A 12 -2.058 10.265 -8.345 1.00 0.00 C ATOM 198 O LYS A 12 -1.382 9.867 -7.398 1.00 0.00 O ATOM 199 CB LYS A 12 -4.095 8.995 -9.241 1.00 0.00 C ATOM 200 CG LYS A 12 -4.890 9.684 -10.352 1.00 0.00 C ATOM 201 CD LYS A 12 -6.386 9.392 -10.218 1.00 0.00 C ATOM 202 CE LYS A 12 -6.743 8.051 -10.863 1.00 0.00 C ATOM 203 NZ LYS A 12 -6.906 8.206 -12.325 1.00 0.00 N ATOM 0 H LYS A 12 -1.591 7.748 -8.366 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.476 9.744 -10.361 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.271 7.920 -9.276 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.444 9.343 -8.269 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.721 10.760 -10.311 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.535 9.342 -11.324 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.665 9.378 -9.164 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.960 10.190 -10.689 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.961 7.321 -10.654 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.665 7.665 -10.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.148 7.287 -12.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.668 8.887 -12.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.017 8.553 -12.739 1.00 0.00 H new ATOM 217 N THR A 13 -2.377 11.533 -8.560 1.00 0.00 N ATOM 218 CA THR A 13 -1.933 12.580 -7.656 1.00 0.00 C ATOM 219 C THR A 13 -2.969 12.808 -6.553 1.00 0.00 C ATOM 220 O THR A 13 -4.133 13.085 -6.838 1.00 0.00 O ATOM 221 CB THR A 13 -1.644 13.831 -8.487 1.00 0.00 C ATOM 222 OG1 THR A 13 -0.743 13.380 -9.494 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.842 14.877 -7.710 1.00 0.00 C ATOM 0 H THR A 13 -2.938 11.859 -9.347 1.00 0.00 H new ATOM 0 HA THR A 13 -1.015 12.295 -7.142 1.00 0.00 H new ATOM 0 HB THR A 13 -2.584 14.269 -8.822 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.505 14.129 -10.079 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.664 15.745 -8.345 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.403 15.183 -6.827 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.113 14.450 -7.404 1.00 0.00 H new ATOM 231 N CYS A 14 -2.509 12.682 -5.317 1.00 0.00 N ATOM 232 CA CYS A 14 -3.381 12.871 -4.171 1.00 0.00 C ATOM 233 C CYS A 14 -4.009 14.263 -4.270 1.00 0.00 C ATOM 234 O CYS A 14 -3.302 15.259 -4.413 1.00 0.00 O ATOM 235 CB CYS A 14 -2.632 12.676 -2.851 1.00 0.00 C ATOM 236 SG CYS A 14 -1.684 11.115 -2.731 1.00 0.00 S ATOM 0 H CYS A 14 -1.543 12.451 -5.084 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.167 12.116 -4.181 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.947 13.512 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.351 12.712 -2.033 1.00 0.00 H new ATOM 241 N PRO A 15 -5.367 14.288 -4.187 1.00 0.00 N ATOM 242 CA PRO A 15 -6.099 15.540 -4.266 1.00 0.00 C ATOM 243 C PRO A 15 -5.971 16.333 -2.963 1.00 0.00 C ATOM 244 O PRO A 15 -5.626 15.773 -1.923 1.00 0.00 O ATOM 245 CB PRO A 15 -7.531 15.140 -4.579 1.00 0.00 C ATOM 246 CG PRO A 15 -7.645 13.671 -4.206 1.00 0.00 C ATOM 247 CD PRO A 15 -6.237 13.128 -4.018 1.00 0.00 C ATOM 0 HA PRO A 15 -5.709 16.207 -5.035 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.238 15.743 -4.010 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.758 15.294 -5.634 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -8.225 13.553 -3.291 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.166 13.118 -4.987 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.113 12.681 -3.032 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.010 12.353 -4.750 1.00 0.00 H new ATOM 255 N ALA A 16 -6.254 17.623 -3.062 1.00 0.00 N ATOM 256 CA ALA A 16 -6.175 18.498 -1.905 1.00 0.00 C ATOM 257 C ALA A 16 -6.725 17.766 -0.679 1.00 0.00 C ATOM 258 O ALA A 16 -7.812 17.193 -0.730 1.00 0.00 O ATOM 259 CB ALA A 16 -6.929 19.797 -2.195 1.00 0.00 C ATOM 0 H ALA A 16 -6.539 18.084 -3.926 1.00 0.00 H new ATOM 0 HA ALA A 16 -5.139 18.763 -1.694 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.870 20.454 -1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.481 20.293 -3.056 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.974 19.571 -2.409 1.00 0.00 H new ATOM 265 N GLY A 17 -5.948 17.809 0.393 1.00 0.00 N ATOM 266 CA GLY A 17 -6.343 17.156 1.630 1.00 0.00 C ATOM 267 C GLY A 17 -5.371 16.032 1.992 1.00 0.00 C ATOM 268 O GLY A 17 -4.977 15.895 3.149 1.00 0.00 O ATOM 0 H GLY A 17 -5.047 18.286 0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.375 17.888 2.437 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.350 16.751 1.526 1.00 0.00 H new ATOM 272 N LYS A 18 -5.012 15.255 0.980 1.00 0.00 N ATOM 273 CA LYS A 18 -4.093 14.147 1.177 1.00 0.00 C ATOM 274 C LYS A 18 -2.719 14.524 0.620 1.00 0.00 C ATOM 275 O LYS A 18 -2.616 15.043 -0.491 1.00 0.00 O ATOM 276 CB LYS A 18 -4.668 12.862 0.578 1.00 0.00 C ATOM 277 CG LYS A 18 -6.072 12.585 1.119 1.00 0.00 C ATOM 278 CD LYS A 18 -6.796 11.547 0.259 1.00 0.00 C ATOM 279 CE LYS A 18 -8.115 11.123 0.907 1.00 0.00 C ATOM 280 NZ LYS A 18 -9.069 12.255 0.929 1.00 0.00 N ATOM 0 H LYS A 18 -5.341 15.371 0.022 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.962 13.945 2.240 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.703 12.947 -0.508 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.013 12.023 0.811 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.006 12.228 2.147 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.647 13.511 1.139 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.989 11.960 -0.731 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.157 10.675 0.121 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.546 10.287 0.356 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.932 10.774 1.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.996 11.921 1.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.716 12.994 1.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.166 12.646 -0.030 1.00 0.00 H new ATOM 294 N ASN A 19 -1.697 14.249 1.417 1.00 0.00 N ATOM 295 CA ASN A 19 -0.333 14.553 1.017 1.00 0.00 C ATOM 296 C ASN A 19 0.585 13.402 1.435 1.00 0.00 C ATOM 297 O ASN A 19 1.806 13.545 1.433 1.00 0.00 O ATOM 298 CB ASN A 19 0.169 15.828 1.697 1.00 0.00 C ATOM 299 CG ASN A 19 -0.622 17.049 1.223 1.00 0.00 C ATOM 300 OD1 ASN A 19 -0.193 17.805 0.368 1.00 0.00 O ATOM 301 ND2 ASN A 19 -1.798 17.199 1.826 1.00 0.00 N ATOM 0 H ASN A 19 -1.786 13.819 2.338 1.00 0.00 H new ATOM 0 HA ASN A 19 -0.322 14.692 -0.064 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.077 15.728 2.779 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.228 15.969 1.478 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.401 17.984 1.580 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.097 16.529 2.534 1.00 0.00 H new ATOM 308 N LEU A 20 -0.039 12.286 1.784 1.00 0.00 N ATOM 309 CA LEU A 20 0.706 11.112 2.204 1.00 0.00 C ATOM 310 C LEU A 20 0.163 9.881 1.474 1.00 0.00 C ATOM 311 O LEU A 20 -0.938 9.915 0.928 1.00 0.00 O ATOM 312 CB LEU A 20 0.687 10.981 3.728 1.00 0.00 C ATOM 313 CG LEU A 20 1.425 12.074 4.504 1.00 0.00 C ATOM 314 CD1 LEU A 20 1.039 12.050 5.985 1.00 0.00 C ATOM 315 CD2 LEU A 20 2.937 11.963 4.303 1.00 0.00 C ATOM 0 H LEU A 20 -1.052 12.171 1.784 1.00 0.00 H new ATOM 0 HA LEU A 20 1.756 11.209 1.929 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.352 10.966 4.059 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.120 10.017 3.996 1.00 0.00 H new ATOM 0 HG LEU A 20 1.118 13.042 4.107 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.577 12.836 6.514 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.034 12.215 6.084 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.298 11.082 6.413 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.438 12.751 4.865 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.281 10.991 4.657 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.172 12.068 3.244 1.00 0.00 H new ATOM 327 N CYS A 21 0.962 8.824 1.488 1.00 0.00 N ATOM 328 CA CYS A 21 0.576 7.585 0.835 1.00 0.00 C ATOM 329 C CYS A 21 0.388 6.513 1.910 1.00 0.00 C ATOM 330 O CYS A 21 1.353 6.087 2.542 1.00 0.00 O ATOM 331 CB CYS A 21 1.597 7.161 -0.222 1.00 0.00 C ATOM 332 SG CYS A 21 2.200 8.516 -1.295 1.00 0.00 S ATOM 0 H CYS A 21 1.875 8.800 1.942 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.363 7.730 0.301 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.451 6.707 0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.150 6.391 -0.850 1.00 0.00 H new ATOM 337 N TYR A 22 -0.861 6.108 2.084 1.00 0.00 N ATOM 338 CA TYR A 22 -1.188 5.094 3.072 1.00 0.00 C ATOM 339 C TYR A 22 -1.190 3.698 2.445 1.00 0.00 C ATOM 340 O TYR A 22 -1.688 3.513 1.336 1.00 0.00 O ATOM 341 CB TYR A 22 -2.600 5.422 3.562 1.00 0.00 C ATOM 342 CG TYR A 22 -3.711 4.739 2.763 1.00 0.00 C ATOM 343 CD1 TYR A 22 -3.899 3.376 2.870 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.524 5.485 1.935 1.00 0.00 C ATOM 345 CE1 TYR A 22 -4.945 2.732 2.117 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.570 4.841 1.182 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.729 3.497 1.311 1.00 0.00 C ATOM 348 OH TYR A 22 -6.716 2.889 0.600 1.00 0.00 O ATOM 0 H TYR A 22 -1.659 6.464 1.557 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.455 5.094 3.879 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.687 5.130 4.608 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.747 6.501 3.519 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.262 2.792 3.518 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.376 6.552 1.851 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.103 1.666 2.191 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.213 5.413 0.530 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.196 3.558 0.069 1.00 0.00 H new ATOM 358 N LYS A 23 -0.628 2.752 3.183 1.00 0.00 N ATOM 359 CA LYS A 23 -0.559 1.379 2.713 1.00 0.00 C ATOM 360 C LYS A 23 -1.172 0.453 3.765 1.00 0.00 C ATOM 361 O LYS A 23 -0.925 0.615 4.959 1.00 0.00 O ATOM 362 CB LYS A 23 0.878 1.014 2.334 1.00 0.00 C ATOM 363 CG LYS A 23 0.951 -0.403 1.761 1.00 0.00 C ATOM 364 CD LYS A 23 2.387 -0.767 1.378 1.00 0.00 C ATOM 365 CE LYS A 23 3.237 -1.025 2.624 1.00 0.00 C ATOM 366 NZ LYS A 23 4.512 -1.679 2.254 1.00 0.00 N ATOM 0 H LYS A 23 -0.216 2.909 4.103 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.145 1.258 1.802 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.257 1.726 1.601 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.520 1.089 3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.575 -1.116 2.495 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.307 -0.478 0.885 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.385 -1.654 0.745 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.827 0.041 0.794 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.439 -0.084 3.135 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.687 -1.656 3.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.077 -1.847 3.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.314 -2.586 1.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.042 -1.063 1.605 1.00 0.00 H new ATOM 380 N MET A 24 -1.960 -0.497 3.283 1.00 0.00 N ATOM 381 CA MET A 24 -2.611 -1.449 4.168 1.00 0.00 C ATOM 382 C MET A 24 -2.105 -2.870 3.911 1.00 0.00 C ATOM 383 O MET A 24 -2.141 -3.351 2.779 1.00 0.00 O ATOM 384 CB MET A 24 -4.124 -1.398 3.948 1.00 0.00 C ATOM 385 CG MET A 24 -4.872 -1.984 5.148 1.00 0.00 C ATOM 386 SD MET A 24 -5.018 -3.754 4.971 1.00 0.00 S ATOM 387 CE MET A 24 -6.699 -3.983 5.528 1.00 0.00 C ATOM 0 H MET A 24 -2.162 -0.628 2.292 1.00 0.00 H new ATOM 0 HA MET A 24 -2.375 -1.180 5.198 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.437 -0.366 3.788 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.383 -1.953 3.047 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.342 -1.745 6.070 1.00 0.00 H new ATOM 0 HG3 MET A 24 -5.862 -1.535 5.224 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.873 -5.039 5.736 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.864 -3.402 6.435 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.388 -3.648 4.753 1.00 0.00 H new ATOM 397 N PHE A 25 -1.644 -3.502 4.980 1.00 0.00 N ATOM 398 CA PHE A 25 -1.132 -4.858 4.885 1.00 0.00 C ATOM 399 C PHE A 25 -1.690 -5.736 6.007 1.00 0.00 C ATOM 400 O PHE A 25 -1.946 -5.253 7.109 1.00 0.00 O ATOM 401 CB PHE A 25 0.389 -4.773 5.030 1.00 0.00 C ATOM 402 CG PHE A 25 1.157 -5.121 3.753 1.00 0.00 C ATOM 403 CD1 PHE A 25 1.395 -4.161 2.820 1.00 0.00 C ATOM 404 CD2 PHE A 25 1.600 -6.391 3.551 1.00 0.00 C ATOM 405 CE1 PHE A 25 2.107 -4.484 1.635 1.00 0.00 C ATOM 406 CE2 PHE A 25 2.312 -6.714 2.366 1.00 0.00 C ATOM 407 CZ PHE A 25 2.551 -5.753 1.433 1.00 0.00 C ATOM 0 H PHE A 25 -1.614 -3.100 5.917 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.427 -5.300 3.933 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.658 -3.763 5.340 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.706 -5.446 5.827 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.042 -3.153 2.980 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.410 -7.154 4.292 1.00 0.00 H new ATOM 0 HE1 PHE A 25 2.296 -3.721 0.894 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.664 -7.722 2.205 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.093 -5.998 0.532 1.00 0.00 H new ATOM 417 N MET A 26 -1.863 -7.010 5.688 1.00 0.00 N ATOM 418 CA MET A 26 -2.387 -7.959 6.656 1.00 0.00 C ATOM 419 C MET A 26 -1.256 -8.747 7.318 1.00 0.00 C ATOM 420 O MET A 26 -0.396 -9.301 6.634 1.00 0.00 O ATOM 421 CB MET A 26 -3.342 -8.928 5.955 1.00 0.00 C ATOM 422 CG MET A 26 -4.779 -8.402 5.988 1.00 0.00 C ATOM 423 SD MET A 26 -5.188 -7.647 4.423 1.00 0.00 S ATOM 424 CE MET A 26 -6.960 -7.863 4.429 1.00 0.00 C ATOM 0 H MET A 26 -1.650 -7.407 4.773 1.00 0.00 H new ATOM 0 HA MET A 26 -2.920 -7.405 7.429 1.00 0.00 H new ATOM 0 HB2 MET A 26 -3.027 -9.071 4.921 1.00 0.00 H new ATOM 0 HB3 MET A 26 -3.297 -9.903 6.440 1.00 0.00 H new ATOM 0 HG2 MET A 26 -5.469 -9.219 6.199 1.00 0.00 H new ATOM 0 HG3 MET A 26 -4.891 -7.675 6.792 1.00 0.00 H new ATOM 0 HE1 MET A 26 -7.383 -7.428 3.523 1.00 0.00 H new ATOM 0 HE2 MET A 26 -7.197 -8.926 4.466 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.384 -7.367 5.302 1.00 0.00 H new ATOM 434 N VAL A 27 -1.293 -8.774 8.643 1.00 0.00 N ATOM 435 CA VAL A 27 -0.281 -9.485 9.405 1.00 0.00 C ATOM 436 C VAL A 27 -0.400 -10.985 9.128 1.00 0.00 C ATOM 437 O VAL A 27 -0.858 -11.743 9.981 1.00 0.00 O ATOM 438 CB VAL A 27 -0.407 -9.140 10.891 1.00 0.00 C ATOM 439 CG1 VAL A 27 0.541 -9.995 11.734 1.00 0.00 C ATOM 440 CG2 VAL A 27 -0.161 -7.649 11.130 1.00 0.00 C ATOM 0 H VAL A 27 -2.008 -8.315 9.207 1.00 0.00 H new ATOM 0 HA VAL A 27 0.717 -9.176 9.096 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.427 -9.365 11.203 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.432 -9.730 12.786 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.298 -11.049 11.598 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.569 -9.816 11.420 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.256 -7.430 12.194 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.843 -7.387 10.794 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.894 -7.065 10.572 1.00 0.00 H new ATOM 450 N ALA A 28 0.021 -11.368 7.931 1.00 0.00 N ATOM 451 CA ALA A 28 -0.033 -12.764 7.531 1.00 0.00 C ATOM 452 C ALA A 28 0.814 -12.961 6.272 1.00 0.00 C ATOM 453 O ALA A 28 1.548 -13.942 6.161 1.00 0.00 O ATOM 454 CB ALA A 28 -1.490 -13.180 7.325 1.00 0.00 C ATOM 0 H ALA A 28 0.401 -10.736 7.226 1.00 0.00 H new ATOM 0 HA ALA A 28 0.381 -13.404 8.311 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.530 -14.227 7.025 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.041 -13.048 8.256 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.938 -12.562 6.547 1.00 0.00 H new ATOM 460 N ALA A 29 0.682 -12.014 5.355 1.00 0.00 N ATOM 461 CA ALA A 29 1.426 -12.072 4.108 1.00 0.00 C ATOM 462 C ALA A 29 2.224 -10.778 3.934 1.00 0.00 C ATOM 463 O ALA A 29 1.860 -9.923 3.129 1.00 0.00 O ATOM 464 CB ALA A 29 0.460 -12.320 2.948 1.00 0.00 C ATOM 0 H ALA A 29 0.071 -11.203 5.450 1.00 0.00 H new ATOM 0 HA ALA A 29 2.136 -12.898 4.124 1.00 0.00 H new ATOM 0 HB1 ALA A 29 1.018 -12.363 2.013 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -0.061 -13.265 3.104 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.266 -11.509 2.900 1.00 0.00 H new ATOM 470 N PRO A 30 3.326 -10.672 4.724 1.00 0.00 N ATOM 471 CA PRO A 30 4.179 -9.497 4.666 1.00 0.00 C ATOM 472 C PRO A 30 5.043 -9.508 3.403 1.00 0.00 C ATOM 473 O PRO A 30 6.269 -9.455 3.485 1.00 0.00 O ATOM 474 CB PRO A 30 4.998 -9.542 5.946 1.00 0.00 C ATOM 475 CG PRO A 30 4.910 -10.974 6.447 1.00 0.00 C ATOM 476 CD PRO A 30 3.788 -11.665 5.690 1.00 0.00 C ATOM 0 HA PRO A 30 3.612 -8.568 4.604 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.033 -9.257 5.758 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.605 -8.845 6.686 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.855 -11.493 6.287 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.715 -10.992 7.519 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.143 -12.567 5.192 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.985 -11.968 6.362 1.00 0.00 H new ATOM 484 N HIS A 31 4.369 -9.579 2.265 1.00 0.00 N ATOM 485 CA HIS A 31 5.059 -9.597 0.986 1.00 0.00 C ATOM 486 C HIS A 31 4.171 -8.964 -0.086 1.00 0.00 C ATOM 487 O HIS A 31 4.633 -8.136 -0.871 1.00 0.00 O ATOM 488 CB HIS A 31 5.500 -11.018 0.628 1.00 0.00 C ATOM 489 CG HIS A 31 6.120 -11.141 -0.744 1.00 0.00 C ATOM 490 ND1 HIS A 31 5.630 -11.997 -1.714 1.00 0.00 N ATOM 491 CD2 HIS A 31 7.194 -10.507 -1.296 1.00 0.00 C ATOM 492 CE1 HIS A 31 6.383 -11.877 -2.797 1.00 0.00 C ATOM 493 NE2 HIS A 31 7.352 -10.953 -2.536 1.00 0.00 N ATOM 0 H HIS A 31 3.352 -9.625 2.202 1.00 0.00 H new ATOM 0 HA HIS A 31 5.969 -9.001 1.051 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.218 -11.363 1.372 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.637 -11.681 0.686 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.811 -9.768 -0.807 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.253 -12.416 -3.724 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.078 -10.654 -3.187 1.00 0.00 H new ATOM 501 N VAL A 32 2.912 -9.376 -0.086 1.00 0.00 N ATOM 502 CA VAL A 32 1.955 -8.860 -1.049 1.00 0.00 C ATOM 503 C VAL A 32 1.103 -7.776 -0.384 1.00 0.00 C ATOM 504 O VAL A 32 0.645 -7.947 0.745 1.00 0.00 O ATOM 505 CB VAL A 32 1.120 -10.006 -1.625 1.00 0.00 C ATOM 506 CG1 VAL A 32 0.176 -9.502 -2.717 1.00 0.00 C ATOM 507 CG2 VAL A 32 2.019 -11.127 -2.151 1.00 0.00 C ATOM 0 H VAL A 32 2.532 -10.062 0.566 1.00 0.00 H new ATOM 0 HA VAL A 32 2.472 -8.398 -1.890 1.00 0.00 H new ATOM 0 HB VAL A 32 0.510 -10.415 -0.819 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -0.405 -10.337 -3.109 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -0.498 -8.755 -2.299 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.758 -9.055 -3.523 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.402 -11.929 -2.555 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.666 -10.736 -2.937 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.631 -11.515 -1.337 1.00 0.00 H new ATOM 517 N PRO A 33 0.912 -6.656 -1.132 1.00 0.00 N ATOM 518 CA PRO A 33 0.123 -5.545 -0.627 1.00 0.00 C ATOM 519 C PRO A 33 -1.371 -5.870 -0.668 1.00 0.00 C ATOM 520 O PRO A 33 -1.811 -6.686 -1.476 1.00 0.00 O ATOM 521 CB PRO A 33 0.499 -4.364 -1.508 1.00 0.00 C ATOM 522 CG PRO A 33 1.126 -4.959 -2.758 1.00 0.00 C ATOM 523 CD PRO A 33 1.438 -6.419 -2.473 1.00 0.00 C ATOM 0 HA PRO A 33 0.328 -5.325 0.421 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.379 -3.768 -1.757 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.199 -3.703 -0.997 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.445 -4.872 -3.605 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.035 -4.419 -3.023 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.966 -7.075 -3.205 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.510 -6.611 -2.517 1.00 0.00 H new ATOM 531 N VAL A 34 -2.111 -5.214 0.214 1.00 0.00 N ATOM 532 CA VAL A 34 -3.547 -5.422 0.289 1.00 0.00 C ATOM 533 C VAL A 34 -4.264 -4.257 -0.396 1.00 0.00 C ATOM 534 O VAL A 34 -4.995 -4.457 -1.365 1.00 0.00 O ATOM 535 CB VAL A 34 -3.973 -5.612 1.746 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.457 -5.971 1.841 1.00 0.00 C ATOM 537 CG2 VAL A 34 -3.108 -6.669 2.437 1.00 0.00 C ATOM 0 H VAL A 34 -1.743 -4.538 0.883 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.828 -6.333 -0.240 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.823 -4.665 2.265 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.734 -6.101 2.887 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.054 -5.170 1.404 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.642 -6.898 1.299 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.432 -6.785 3.471 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.211 -7.621 1.916 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.064 -6.355 2.416 1.00 0.00 H new ATOM 547 N LYS A 35 -4.028 -3.066 0.133 1.00 0.00 N ATOM 548 CA LYS A 35 -4.642 -1.868 -0.415 1.00 0.00 C ATOM 549 C LYS A 35 -3.587 -0.766 -0.530 1.00 0.00 C ATOM 550 O LYS A 35 -2.513 -0.866 0.061 1.00 0.00 O ATOM 551 CB LYS A 35 -5.864 -1.465 0.413 1.00 0.00 C ATOM 552 CG LYS A 35 -6.944 -2.548 0.358 1.00 0.00 C ATOM 553 CD LYS A 35 -7.485 -2.854 1.757 1.00 0.00 C ATOM 554 CE LYS A 35 -8.618 -3.880 1.694 1.00 0.00 C ATOM 555 NZ LYS A 35 -9.876 -3.237 1.252 1.00 0.00 N ATOM 0 H LYS A 35 -3.420 -2.904 0.936 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.016 -2.058 -1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.567 -1.295 1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.268 -0.524 0.038 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.759 -2.221 -0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.532 -3.456 -0.083 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.680 -3.233 2.387 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.846 -1.936 2.220 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.352 -4.683 1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.760 -4.334 2.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.642 -3.940 1.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -10.119 -2.464 1.905 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.752 -2.854 0.293 1.00 0.00 H new ATOM 569 N ARG A 36 -3.930 0.260 -1.296 1.00 0.00 N ATOM 570 CA ARG A 36 -3.026 1.379 -1.496 1.00 0.00 C ATOM 571 C ARG A 36 -3.797 2.601 -2.000 1.00 0.00 C ATOM 572 O ARG A 36 -4.435 2.547 -3.050 1.00 0.00 O ATOM 573 CB ARG A 36 -1.928 1.027 -2.502 1.00 0.00 C ATOM 574 CG ARG A 36 -1.161 -0.222 -2.062 1.00 0.00 C ATOM 575 CD ARG A 36 -0.038 -0.550 -3.047 1.00 0.00 C ATOM 576 NE ARG A 36 1.021 -1.329 -2.366 1.00 0.00 N ATOM 577 CZ ARG A 36 2.183 -1.675 -2.935 1.00 0.00 C ATOM 578 NH1 ARG A 36 2.444 -1.314 -4.199 1.00 0.00 N ATOM 579 NH2 ARG A 36 3.085 -2.383 -2.241 1.00 0.00 N ATOM 0 H ARG A 36 -4.822 0.339 -1.785 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.564 1.607 -0.536 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.370 0.860 -3.484 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.239 1.865 -2.601 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.743 -0.065 -1.068 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.845 -1.067 -1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.435 -1.118 -3.888 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.381 0.371 -3.454 1.00 0.00 H new ATOM 0 HE ARG A 36 0.855 -1.621 -1.403 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.758 -0.776 -4.728 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.329 -1.578 -4.632 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.887 -2.658 -1.279 1.00 0.00 H new ATOM 0 HH22 ARG A 36 3.970 -2.646 -2.675 1.00 0.00 H new ATOM 593 N GLY A 37 -3.713 3.674 -1.227 1.00 0.00 N ATOM 594 CA GLY A 37 -4.395 4.907 -1.582 1.00 0.00 C ATOM 595 C GLY A 37 -3.709 6.116 -0.943 1.00 0.00 C ATOM 596 O GLY A 37 -2.603 6.001 -0.417 1.00 0.00 O ATOM 0 H GLY A 37 -3.183 3.715 -0.356 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.406 5.022 -2.666 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.434 4.859 -1.256 1.00 0.00 H new ATOM 600 N CYS A 38 -4.393 7.249 -1.011 1.00 0.00 N ATOM 601 CA CYS A 38 -3.864 8.478 -0.446 1.00 0.00 C ATOM 602 C CYS A 38 -4.579 8.745 0.880 1.00 0.00 C ATOM 603 O CYS A 38 -5.634 8.171 1.146 1.00 0.00 O ATOM 604 CB CYS A 38 -4.003 9.653 -1.416 1.00 0.00 C ATOM 605 SG CYS A 38 -2.911 9.572 -2.882 1.00 0.00 S ATOM 0 H CYS A 38 -5.309 7.341 -1.449 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.795 8.366 -0.265 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.038 9.706 -1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.796 10.577 -0.877 1.00 0.00 H new ATOM 610 N ILE A 39 -3.976 9.615 1.676 1.00 0.00 N ATOM 611 CA ILE A 39 -4.543 9.965 2.968 1.00 0.00 C ATOM 612 C ILE A 39 -3.988 11.319 3.414 1.00 0.00 C ATOM 613 O ILE A 39 -3.036 11.829 2.823 1.00 0.00 O ATOM 614 CB ILE A 39 -4.307 8.841 3.978 1.00 0.00 C ATOM 615 CG1 ILE A 39 -5.342 8.888 5.104 1.00 0.00 C ATOM 616 CG2 ILE A 39 -2.875 8.878 4.515 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.693 7.480 5.586 1.00 0.00 C ATOM 0 H ILE A 39 -3.101 10.088 1.452 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.625 10.073 2.893 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.434 7.888 3.464 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.953 9.474 5.936 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.243 9.391 4.754 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.734 8.068 5.231 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.174 8.758 3.689 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.696 9.834 5.008 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.430 7.543 6.386 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.105 6.904 4.757 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.794 6.988 5.958 1.00 0.00 H new ATOM 629 N ASP A 40 -4.606 11.863 4.452 1.00 0.00 N ATOM 630 CA ASP A 40 -4.185 13.148 4.983 1.00 0.00 C ATOM 631 C ASP A 40 -3.427 12.930 6.295 1.00 0.00 C ATOM 632 O ASP A 40 -2.261 13.302 6.411 1.00 0.00 O ATOM 633 CB ASP A 40 -5.390 14.044 5.278 1.00 0.00 C ATOM 634 CG ASP A 40 -6.629 13.762 4.425 1.00 0.00 C ATOM 635 OD1 ASP A 40 -7.073 12.594 4.439 1.00 0.00 O ATOM 636 OD2 ASP A 40 -7.103 14.721 3.778 1.00 0.00 O ATOM 0 H ASP A 40 -5.395 11.437 4.939 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.551 13.629 4.238 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.658 13.933 6.329 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.096 15.083 5.132 1.00 0.00 H new ATOM 641 N VAL A 41 -4.122 12.327 7.249 1.00 0.00 N ATOM 642 CA VAL A 41 -3.529 12.054 8.547 1.00 0.00 C ATOM 643 C VAL A 41 -3.299 10.549 8.692 1.00 0.00 C ATOM 644 O VAL A 41 -4.202 9.752 8.440 1.00 0.00 O ATOM 645 CB VAL A 41 -4.409 12.634 9.656 1.00 0.00 C ATOM 646 CG1 VAL A 41 -4.751 14.099 9.376 1.00 0.00 C ATOM 647 CG2 VAL A 41 -5.679 11.800 9.841 1.00 0.00 C ATOM 0 H VAL A 41 -5.090 12.020 7.149 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.557 12.541 8.633 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.843 12.595 10.587 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -5.377 14.486 10.180 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.832 14.683 9.318 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.288 14.173 8.430 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -6.287 12.234 10.635 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -6.248 11.793 8.911 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.408 10.779 10.108 1.00 0.00 H new ATOM 657 N CYS A 42 -2.086 10.204 9.097 1.00 0.00 N ATOM 658 CA CYS A 42 -1.725 8.808 9.279 1.00 0.00 C ATOM 659 C CYS A 42 -2.592 8.230 10.399 1.00 0.00 C ATOM 660 O CYS A 42 -2.553 8.713 11.530 1.00 0.00 O ATOM 661 CB CYS A 42 -0.232 8.643 9.568 1.00 0.00 C ATOM 662 SG CYS A 42 0.396 6.932 9.403 1.00 0.00 S ATOM 0 H CYS A 42 -1.340 10.868 9.305 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.911 8.258 8.357 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.328 9.288 8.891 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.031 8.993 10.581 1.00 0.00 H new ATOM 667 N PRO A 43 -3.373 7.178 10.037 1.00 0.00 N ATOM 668 CA PRO A 43 -4.248 6.529 10.999 1.00 0.00 C ATOM 669 C PRO A 43 -3.447 5.648 11.961 1.00 0.00 C ATOM 670 O PRO A 43 -2.229 5.534 11.835 1.00 0.00 O ATOM 671 CB PRO A 43 -5.241 5.742 10.160 1.00 0.00 C ATOM 672 CG PRO A 43 -4.608 5.604 8.785 1.00 0.00 C ATOM 673 CD PRO A 43 -3.445 6.580 8.707 1.00 0.00 C ATOM 0 HA PRO A 43 -4.767 7.240 11.642 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.436 4.764 10.600 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.198 6.260 10.099 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.261 4.583 8.625 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.339 5.818 8.005 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.516 6.070 8.451 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.614 7.337 7.941 1.00 0.00 H new ATOM 681 N LYS A 44 -4.165 5.048 12.899 1.00 0.00 N ATOM 682 CA LYS A 44 -3.537 4.181 13.882 1.00 0.00 C ATOM 683 C LYS A 44 -3.480 2.754 13.333 1.00 0.00 C ATOM 684 O LYS A 44 -4.205 2.415 12.399 1.00 0.00 O ATOM 685 CB LYS A 44 -4.251 4.294 15.230 1.00 0.00 C ATOM 686 CG LYS A 44 -3.379 3.742 16.360 1.00 0.00 C ATOM 687 CD LYS A 44 -3.884 4.217 17.724 1.00 0.00 C ATOM 688 CE LYS A 44 -3.046 3.621 18.857 1.00 0.00 C ATOM 689 NZ LYS A 44 -3.540 4.091 20.170 1.00 0.00 N ATOM 0 H LYS A 44 -5.175 5.145 12.999 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.509 4.494 14.066 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -4.495 5.337 15.430 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.194 3.748 15.193 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.381 2.653 16.327 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.347 4.063 16.218 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.845 5.305 17.771 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.928 3.930 17.849 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.088 2.533 18.814 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -2.001 3.905 18.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -2.960 3.677 20.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -3.477 5.128 20.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.530 3.799 20.293 1.00 0.00 H new ATOM 703 N SER A 45 -2.612 1.956 13.937 1.00 0.00 N ATOM 704 CA SER A 45 -2.451 0.573 13.522 1.00 0.00 C ATOM 705 C SER A 45 -3.155 -0.356 14.512 1.00 0.00 C ATOM 706 O SER A 45 -3.481 0.050 15.626 1.00 0.00 O ATOM 707 CB SER A 45 -0.971 0.202 13.405 1.00 0.00 C ATOM 708 OG SER A 45 -0.409 0.632 12.168 1.00 0.00 O ATOM 0 H SER A 45 -2.012 2.241 14.711 1.00 0.00 H new ATOM 0 HA SER A 45 -2.906 0.456 12.538 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.418 0.651 14.230 1.00 0.00 H new ATOM 0 HB3 SER A 45 -0.860 -0.878 13.498 1.00 0.00 H new ATOM 0 HG SER A 45 0.537 0.378 12.133 1.00 0.00 H new ATOM 714 N SER A 46 -3.368 -1.587 14.070 1.00 0.00 N ATOM 715 CA SER A 46 -4.027 -2.578 14.904 1.00 0.00 C ATOM 716 C SER A 46 -3.153 -3.828 15.021 1.00 0.00 C ATOM 717 O SER A 46 -2.049 -3.871 14.481 1.00 0.00 O ATOM 718 CB SER A 46 -5.403 -2.943 14.342 1.00 0.00 C ATOM 719 OG SER A 46 -5.332 -4.026 13.419 1.00 0.00 O ATOM 0 H SER A 46 -3.096 -1.921 13.145 1.00 0.00 H new ATOM 0 HA SER A 46 -4.171 -2.149 15.896 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.071 -3.208 15.162 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.835 -2.073 13.848 1.00 0.00 H new ATOM 0 HG SER A 46 -6.230 -4.230 13.084 1.00 0.00 H new ATOM 725 N LEU A 47 -3.680 -4.815 15.730 1.00 0.00 N ATOM 726 CA LEU A 47 -2.962 -6.063 15.925 1.00 0.00 C ATOM 727 C LEU A 47 -3.220 -6.987 14.734 1.00 0.00 C ATOM 728 O LEU A 47 -2.464 -7.928 14.497 1.00 0.00 O ATOM 729 CB LEU A 47 -3.324 -6.685 17.276 1.00 0.00 C ATOM 730 CG LEU A 47 -3.113 -5.795 18.502 1.00 0.00 C ATOM 731 CD1 LEU A 47 -3.645 -6.470 19.768 1.00 0.00 C ATOM 732 CD2 LEU A 47 -1.643 -5.394 18.641 1.00 0.00 C ATOM 0 H LEU A 47 -4.596 -4.776 16.177 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.888 -5.882 15.961 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.371 -6.986 17.246 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.735 -7.593 17.405 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.686 -4.878 18.361 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.482 -5.816 20.625 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -4.712 -6.663 19.656 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.120 -7.412 19.926 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.520 -4.762 19.520 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.030 -6.289 18.749 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.330 -4.845 17.753 1.00 0.00 H new ATOM 744 N LEU A 48 -4.292 -6.687 14.014 1.00 0.00 N ATOM 745 CA LEU A 48 -4.660 -7.479 12.853 1.00 0.00 C ATOM 746 C LEU A 48 -3.994 -6.890 11.608 1.00 0.00 C ATOM 747 O LEU A 48 -3.135 -7.526 10.999 1.00 0.00 O ATOM 748 CB LEU A 48 -6.181 -7.592 12.742 1.00 0.00 C ATOM 749 CG LEU A 48 -6.708 -8.450 11.590 1.00 0.00 C ATOM 750 CD1 LEU A 48 -6.412 -9.932 11.830 1.00 0.00 C ATOM 751 CD2 LEU A 48 -8.197 -8.194 11.351 1.00 0.00 C ATOM 0 H LEU A 48 -4.917 -5.906 14.213 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.295 -8.501 12.957 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.564 -8.000 13.677 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.593 -6.588 12.639 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.182 -8.160 10.680 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.797 -10.520 10.997 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.335 -10.079 11.911 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.893 -10.254 12.754 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -8.546 -8.817 10.527 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -8.758 -8.439 12.253 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.350 -7.144 11.102 1.00 0.00 H new ATOM 763 N VAL A 49 -4.416 -5.681 11.266 1.00 0.00 N ATOM 764 CA VAL A 49 -3.872 -4.999 10.104 1.00 0.00 C ATOM 765 C VAL A 49 -2.864 -3.944 10.564 1.00 0.00 C ATOM 766 O VAL A 49 -2.924 -3.476 11.700 1.00 0.00 O ATOM 767 CB VAL A 49 -5.007 -4.415 9.261 1.00 0.00 C ATOM 768 CG1 VAL A 49 -5.755 -5.518 8.509 1.00 0.00 C ATOM 769 CG2 VAL A 49 -5.965 -3.593 10.126 1.00 0.00 C ATOM 0 H VAL A 49 -5.128 -5.156 11.774 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.338 -5.701 9.463 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.566 -3.746 8.522 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.557 -5.076 7.918 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.063 -6.042 7.849 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.178 -6.223 9.224 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.763 -3.189 9.502 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.396 -4.230 10.898 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.420 -2.773 10.594 1.00 0.00 H new ATOM 779 N LYS A 50 -1.961 -3.599 9.657 1.00 0.00 N ATOM 780 CA LYS A 50 -0.942 -2.608 9.955 1.00 0.00 C ATOM 781 C LYS A 50 -0.906 -1.567 8.834 1.00 0.00 C ATOM 782 O LYS A 50 -0.807 -1.918 7.660 1.00 0.00 O ATOM 783 CB LYS A 50 0.406 -3.285 10.209 1.00 0.00 C ATOM 784 CG LYS A 50 1.427 -2.287 10.760 1.00 0.00 C ATOM 785 CD LYS A 50 2.813 -2.925 10.872 1.00 0.00 C ATOM 786 CE LYS A 50 2.872 -3.904 12.046 1.00 0.00 C ATOM 787 NZ LYS A 50 4.257 -4.383 12.252 1.00 0.00 N ATOM 0 H LYS A 50 -1.915 -3.989 8.716 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.184 -2.077 10.876 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.277 -4.106 10.915 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.780 -3.718 9.281 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.476 -1.415 10.108 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.105 -1.935 11.740 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.053 -3.447 9.946 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.566 -2.148 11.004 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.511 -3.417 12.952 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.213 -4.751 11.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.279 -5.047 13.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.589 -4.866 11.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.878 -3.574 12.456 1.00 0.00 H new ATOM 801 N TYR A 51 -0.988 -0.307 9.237 1.00 0.00 N ATOM 802 CA TYR A 51 -0.966 0.787 8.282 1.00 0.00 C ATOM 803 C TYR A 51 0.318 1.607 8.416 1.00 0.00 C ATOM 804 O TYR A 51 0.656 2.064 9.507 1.00 0.00 O ATOM 805 CB TYR A 51 -2.163 1.675 8.630 1.00 0.00 C ATOM 806 CG TYR A 51 -3.514 1.086 8.222 1.00 0.00 C ATOM 807 CD1 TYR A 51 -4.013 1.314 6.955 1.00 0.00 C ATOM 808 CD2 TYR A 51 -4.236 0.326 9.120 1.00 0.00 C ATOM 809 CE1 TYR A 51 -5.285 0.759 6.571 1.00 0.00 C ATOM 810 CE2 TYR A 51 -5.508 -0.229 8.736 1.00 0.00 C ATOM 811 CZ TYR A 51 -5.970 0.016 7.481 1.00 0.00 C ATOM 812 OH TYR A 51 -7.171 -0.508 7.118 1.00 0.00 O ATOM 0 H TYR A 51 -1.070 -0.020 10.212 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.010 0.406 7.262 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.167 1.857 9.705 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.038 2.642 8.144 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.449 1.909 6.252 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -3.847 0.147 10.111 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.686 0.929 5.583 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.082 -0.826 9.429 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.546 -1.016 7.867 1.00 0.00 H new ATOM 822 N VAL A 52 1.000 1.768 7.292 1.00 0.00 N ATOM 823 CA VAL A 52 2.240 2.525 7.271 1.00 0.00 C ATOM 824 C VAL A 52 2.116 3.671 6.265 1.00 0.00 C ATOM 825 O VAL A 52 1.814 3.445 5.094 1.00 0.00 O ATOM 826 CB VAL A 52 3.417 1.594 6.973 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.737 2.366 6.955 1.00 0.00 C ATOM 828 CG2 VAL A 52 3.470 0.440 7.976 1.00 0.00 C ATOM 0 H VAL A 52 0.717 1.387 6.389 1.00 0.00 H new ATOM 0 HA VAL A 52 2.433 2.969 8.248 1.00 0.00 H new ATOM 0 HB VAL A 52 3.265 1.169 5.981 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.557 1.680 6.741 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.698 3.136 6.185 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.899 2.833 7.927 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.315 -0.207 7.742 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.586 0.839 8.984 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.546 -0.135 7.918 1.00 0.00 H new ATOM 838 N CYS A 53 2.355 4.878 6.758 1.00 0.00 N ATOM 839 CA CYS A 53 2.274 6.060 5.917 1.00 0.00 C ATOM 840 C CYS A 53 3.697 6.535 5.618 1.00 0.00 C ATOM 841 O CYS A 53 4.566 6.491 6.488 1.00 0.00 O ATOM 842 CB CYS A 53 1.429 7.158 6.565 1.00 0.00 C ATOM 843 SG CYS A 53 -0.071 6.564 7.429 1.00 0.00 S ATOM 0 H CYS A 53 2.605 5.062 7.730 1.00 0.00 H new ATOM 0 HA CYS A 53 1.772 5.811 4.982 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.050 7.702 7.277 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.130 7.869 5.795 1.00 0.00 H new ATOM 848 N CYS A 54 3.891 6.980 4.385 1.00 0.00 N ATOM 849 CA CYS A 54 5.194 7.464 3.961 1.00 0.00 C ATOM 850 C CYS A 54 4.985 8.690 3.070 1.00 0.00 C ATOM 851 O CYS A 54 4.035 8.740 2.290 1.00 0.00 O ATOM 852 CB CYS A 54 5.999 6.373 3.250 1.00 0.00 C ATOM 853 SG CYS A 54 5.006 5.245 2.205 1.00 0.00 S ATOM 0 H CYS A 54 3.168 7.016 3.666 1.00 0.00 H new ATOM 0 HA CYS A 54 5.781 7.747 4.835 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.758 6.848 2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.525 5.782 4.000 1.00 0.00 H new ATOM 858 N ASN A 55 5.887 9.649 3.216 1.00 0.00 N ATOM 859 CA ASN A 55 5.813 10.871 2.434 1.00 0.00 C ATOM 860 C ASN A 55 6.759 10.764 1.237 1.00 0.00 C ATOM 861 O ASN A 55 7.510 11.695 0.949 1.00 0.00 O ATOM 862 CB ASN A 55 6.238 12.083 3.265 1.00 0.00 C ATOM 863 CG ASN A 55 7.702 11.967 3.695 1.00 0.00 C ATOM 864 OD1 ASN A 55 8.249 10.887 3.841 1.00 0.00 O ATOM 865 ND2 ASN A 55 8.302 13.138 3.890 1.00 0.00 N ATOM 0 H ASN A 55 6.673 9.604 3.864 1.00 0.00 H new ATOM 0 HA ASN A 55 4.781 11.001 2.108 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.097 12.994 2.684 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.602 12.165 4.146 1.00 0.00 H new ATOM 0 HD21 ASN A 55 9.279 13.168 4.180 1.00 0.00 H new ATOM 0 HD22 ASN A 55 7.785 14.006 3.750 1.00 0.00 H new ATOM 872 N THR A 56 6.693 9.621 0.571 1.00 0.00 N ATOM 873 CA THR A 56 7.535 9.380 -0.589 1.00 0.00 C ATOM 874 C THR A 56 6.686 8.930 -1.780 1.00 0.00 C ATOM 875 O THR A 56 5.600 8.381 -1.600 1.00 0.00 O ATOM 876 CB THR A 56 8.609 8.366 -0.191 1.00 0.00 C ATOM 877 OG1 THR A 56 7.981 7.570 0.811 1.00 0.00 O ATOM 878 CG2 THR A 56 9.788 9.017 0.535 1.00 0.00 C ATOM 0 H THR A 56 6.069 8.851 0.812 1.00 0.00 H new ATOM 0 HA THR A 56 8.034 10.294 -0.912 1.00 0.00 H new ATOM 0 HB THR A 56 8.970 7.852 -1.081 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.607 6.884 1.124 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.521 8.254 0.795 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.251 9.759 -0.116 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.432 9.503 1.443 1.00 0.00 H new ATOM 886 N ASP A 57 7.213 9.180 -2.969 1.00 0.00 N ATOM 887 CA ASP A 57 6.518 8.807 -4.189 1.00 0.00 C ATOM 888 C ASP A 57 6.561 7.287 -4.352 1.00 0.00 C ATOM 889 O ASP A 57 7.566 6.653 -4.033 1.00 0.00 O ATOM 890 CB ASP A 57 7.184 9.433 -5.416 1.00 0.00 C ATOM 891 CG ASP A 57 7.141 10.962 -5.466 1.00 0.00 C ATOM 892 OD1 ASP A 57 6.051 11.490 -5.773 1.00 0.00 O ATOM 893 OD2 ASP A 57 8.200 11.568 -5.195 1.00 0.00 O ATOM 0 H ASP A 57 8.114 9.637 -3.114 1.00 0.00 H new ATOM 0 HA ASP A 57 5.491 9.165 -4.114 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.225 9.113 -5.449 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.702 9.042 -6.312 1.00 0.00 H new ATOM 898 N LYS A 58 5.458 6.745 -4.848 1.00 0.00 N ATOM 899 CA LYS A 58 5.358 5.311 -5.057 1.00 0.00 C ATOM 900 C LYS A 58 6.009 4.581 -3.880 1.00 0.00 C ATOM 901 O LYS A 58 6.840 3.696 -4.077 1.00 0.00 O ATOM 902 CB LYS A 58 5.942 4.925 -6.418 1.00 0.00 C ATOM 903 CG LYS A 58 7.397 5.382 -6.540 1.00 0.00 C ATOM 904 CD LYS A 58 8.039 4.833 -7.815 1.00 0.00 C ATOM 905 CE LYS A 58 8.532 3.400 -7.608 1.00 0.00 C ATOM 906 NZ LYS A 58 9.174 2.889 -8.839 1.00 0.00 N ATOM 0 H LYS A 58 4.626 7.273 -5.111 1.00 0.00 H new ATOM 0 HA LYS A 58 4.313 5.003 -5.085 1.00 0.00 H new ATOM 0 HB2 LYS A 58 5.884 3.844 -6.549 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.348 5.375 -7.213 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.440 6.471 -6.547 1.00 0.00 H new ATOM 0 HG3 LYS A 58 7.962 5.046 -5.670 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.316 4.858 -8.630 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.874 5.469 -8.109 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.242 3.369 -6.781 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.695 2.758 -7.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.503 1.915 -8.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.486 2.900 -9.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 9.985 3.492 -9.084 1.00 0.00 H new ATOM 920 N CYS A 59 5.606 4.980 -2.683 1.00 0.00 N ATOM 921 CA CYS A 59 6.139 4.375 -1.474 1.00 0.00 C ATOM 922 C CYS A 59 5.121 3.358 -0.956 1.00 0.00 C ATOM 923 O CYS A 59 5.495 2.282 -0.491 1.00 0.00 O ATOM 924 CB CYS A 59 6.481 5.429 -0.418 1.00 0.00 C ATOM 925 SG CYS A 59 5.034 6.188 0.406 1.00 0.00 S ATOM 0 H CYS A 59 4.917 5.715 -2.524 1.00 0.00 H new ATOM 0 HA CYS A 59 7.075 3.866 -1.702 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.114 4.970 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.068 6.217 -0.889 1.00 0.00 H new ATOM 930 N ASN A 60 3.854 3.734 -1.054 1.00 0.00 N ATOM 931 CA ASN A 60 2.779 2.867 -0.601 1.00 0.00 C ATOM 932 C ASN A 60 2.507 1.802 -1.664 1.00 0.00 C ATOM 933 O ASN A 60 2.943 1.934 -2.807 1.00 0.00 O ATOM 934 CB ASN A 60 1.488 3.659 -0.383 1.00 0.00 C ATOM 935 CG ASN A 60 0.915 4.150 -1.714 1.00 0.00 C ATOM 936 OD1 ASN A 60 1.623 4.355 -2.686 1.00 0.00 O ATOM 937 ND2 ASN A 60 -0.403 4.328 -1.702 1.00 0.00 N ATOM 0 H ASN A 60 3.548 4.627 -1.440 1.00 0.00 H new ATOM 0 HA ASN A 60 3.086 2.412 0.341 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.754 3.033 0.124 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.685 4.510 0.268 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.881 4.655 -2.541 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.936 4.137 -0.853 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -1.306 -9.057 3.544 1.00 0.00 O HETATM 948 O HOH A 62 4.469 -14.433 3.398 1.00 0.00 O