USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 487 hydrogens (0 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 2 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00289) USER MOD Set 1.2: A 13 THR OG1 : rot 180:sc= -0.109 USER MOD Single : A 1 LEU N :NH3+ 154:sc= 0.0754 (180deg=-0.172) USER MOD Single : A 4 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0728) USER MOD Single : A 5 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0878) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.104) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0149 X(o=-0.015,f=-0.0057) 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 24 MET CE :methyl 180:sc= -0.156 (180deg=-0.156) 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) USER MOD Single : A 35 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00551) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0789 USER MOD Single : A 46 SER OG : rot -52:sc= 1.76 USER MOD Single : A 50 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00201) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= 0.157 K(o=0.16,f=-5.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.497 USER MOD Single : A 58 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0671) USER MOD Single : A 60 ASN : amide:sc= -7.54! C(o=-7.5!,f=-18!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.150 14.043 -5.635 1.00 0.00 N ATOM 2 CA LEU A 1 3.038 13.548 -4.843 1.00 0.00 C ATOM 3 C LEU A 1 2.235 12.543 -5.672 1.00 0.00 C ATOM 4 O LEU A 1 1.047 12.747 -5.921 1.00 0.00 O ATOM 5 CB LEU A 1 2.201 14.711 -4.307 1.00 0.00 C ATOM 6 CG LEU A 1 1.690 15.706 -5.351 1.00 0.00 C ATOM 7 CD1 LEU A 1 0.167 15.835 -5.287 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.387 17.061 -5.205 1.00 0.00 C ATOM 0 H1 LEU A 1 4.422 14.988 -5.298 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.958 13.396 -5.541 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.866 14.100 -6.634 1.00 0.00 H new ATOM 0 HA LEU A 1 3.403 13.018 -3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.343 14.300 -3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 1 2.798 15.256 -3.576 1.00 0.00 H new ATOM 0 HG LEU A 1 1.939 15.321 -6.340 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.170 16.548 -6.039 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -0.289 14.864 -5.478 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.127 16.185 -4.298 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.005 17.750 -5.959 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.191 17.466 -4.212 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.461 16.934 -5.340 1.00 0.00 H new ATOM 20 N LYS A 2 2.914 11.480 -6.076 1.00 0.00 N ATOM 21 CA LYS A 2 2.279 10.444 -6.872 1.00 0.00 C ATOM 22 C LYS A 2 2.535 9.081 -6.225 1.00 0.00 C ATOM 23 O LYS A 2 3.662 8.776 -5.837 1.00 0.00 O ATOM 24 CB LYS A 2 2.738 10.529 -8.329 1.00 0.00 C ATOM 25 CG LYS A 2 2.585 11.952 -8.869 1.00 0.00 C ATOM 26 CD LYS A 2 2.796 11.989 -10.384 1.00 0.00 C ATOM 27 CE LYS A 2 2.991 13.425 -10.876 1.00 0.00 C ATOM 28 NZ LYS A 2 1.740 14.200 -10.718 1.00 0.00 N ATOM 0 H LYS A 2 3.898 11.314 -5.867 1.00 0.00 H new ATOM 0 HA LYS A 2 1.199 10.590 -6.894 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.780 10.217 -8.405 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.154 9.840 -8.939 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.592 12.332 -8.627 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.305 12.609 -8.382 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.667 11.389 -10.648 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.937 11.543 -10.885 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.795 13.902 -10.315 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.293 13.419 -11.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.879 15.162 -11.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.974 13.734 -11.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.487 14.249 -9.710 1.00 0.00 H new ATOM 42 N CYS A 3 1.471 8.297 -6.129 1.00 0.00 N ATOM 43 CA CYS A 3 1.567 6.974 -5.536 1.00 0.00 C ATOM 44 C CYS A 3 0.696 6.018 -6.352 1.00 0.00 C ATOM 45 O CYS A 3 0.000 6.440 -7.275 1.00 0.00 O ATOM 46 CB CYS A 3 1.172 6.987 -4.058 1.00 0.00 C ATOM 47 SG CYS A 3 2.541 7.351 -2.900 1.00 0.00 S ATOM 0 H CYS A 3 0.538 8.553 -6.452 1.00 0.00 H new ATOM 0 HA CYS A 3 2.602 6.634 -5.564 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.386 7.728 -3.913 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.747 6.017 -3.802 1.00 0.00 H new ATOM 52 N LYS A 4 0.762 4.747 -5.983 1.00 0.00 N ATOM 53 CA LYS A 4 -0.013 3.727 -6.669 1.00 0.00 C ATOM 54 C LYS A 4 -1.277 3.424 -5.863 1.00 0.00 C ATOM 55 O LYS A 4 -1.317 3.652 -4.655 1.00 0.00 O ATOM 56 CB LYS A 4 0.850 2.494 -6.946 1.00 0.00 C ATOM 57 CG LYS A 4 2.078 2.860 -7.783 1.00 0.00 C ATOM 58 CD LYS A 4 2.945 1.629 -8.052 1.00 0.00 C ATOM 59 CE LYS A 4 3.843 1.318 -6.854 1.00 0.00 C ATOM 60 NZ LYS A 4 4.982 2.262 -6.801 1.00 0.00 N ATOM 0 H LYS A 4 1.340 4.400 -5.218 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.336 4.087 -7.646 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.168 2.049 -6.003 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.259 1.743 -7.470 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.760 3.299 -8.729 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.665 3.616 -7.262 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.308 0.771 -8.266 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.559 1.798 -8.937 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.265 1.384 -5.932 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.214 0.295 -6.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 5.693 1.911 -6.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.410 2.343 -7.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.645 3.196 -6.493 1.00 0.00 H new ATOM 74 N LYS A 5 -2.280 2.915 -6.564 1.00 0.00 N ATOM 75 CA LYS A 5 -3.542 2.579 -5.928 1.00 0.00 C ATOM 76 C LYS A 5 -3.613 1.066 -5.713 1.00 0.00 C ATOM 77 O LYS A 5 -2.596 0.377 -5.784 1.00 0.00 O ATOM 78 CB LYS A 5 -4.715 3.141 -6.735 1.00 0.00 C ATOM 79 CG LYS A 5 -4.589 4.656 -6.903 1.00 0.00 C ATOM 80 CD LYS A 5 -5.967 5.316 -6.983 1.00 0.00 C ATOM 81 CE LYS A 5 -6.629 5.039 -8.334 1.00 0.00 C ATOM 82 NZ LYS A 5 -7.552 3.886 -8.233 1.00 0.00 N ATOM 0 H LYS A 5 -2.244 2.727 -7.566 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.609 3.045 -4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.748 2.664 -7.715 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.653 2.904 -6.233 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.030 5.073 -6.065 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.022 4.879 -7.807 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.601 4.941 -6.180 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.868 6.392 -6.836 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.176 5.922 -8.665 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.865 4.836 -9.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.163 3.856 -9.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.002 3.005 -8.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.140 3.986 -7.381 1.00 0.00 H new ATOM 96 N LEU A 6 -4.823 0.593 -5.454 1.00 0.00 N ATOM 97 CA LEU A 6 -5.040 -0.826 -5.227 1.00 0.00 C ATOM 98 C LEU A 6 -4.379 -1.624 -6.353 1.00 0.00 C ATOM 99 O LEU A 6 -3.951 -2.759 -6.146 1.00 0.00 O ATOM 100 CB LEU A 6 -6.532 -1.120 -5.059 1.00 0.00 C ATOM 101 CG LEU A 6 -7.141 -0.744 -3.706 1.00 0.00 C ATOM 102 CD1 LEU A 6 -7.523 0.737 -3.670 1.00 0.00 C ATOM 103 CD2 LEU A 6 -8.326 -1.651 -3.368 1.00 0.00 C ATOM 0 H LEU A 6 -5.664 1.167 -5.396 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.570 -1.139 -4.295 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.077 -0.590 -5.840 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.693 -2.185 -5.224 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.386 -0.900 -2.935 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.953 0.978 -2.698 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.634 1.346 -3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.254 0.943 -4.452 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.741 -1.363 -2.402 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.092 -1.550 -4.137 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.990 -2.687 -3.324 1.00 0.00 H new ATOM 115 N VAL A 7 -4.316 -1.000 -7.520 1.00 0.00 N ATOM 116 CA VAL A 7 -3.715 -1.637 -8.679 1.00 0.00 C ATOM 117 C VAL A 7 -2.339 -1.021 -8.939 1.00 0.00 C ATOM 118 O VAL A 7 -2.178 0.197 -8.872 1.00 0.00 O ATOM 119 CB VAL A 7 -4.655 -1.531 -9.882 1.00 0.00 C ATOM 120 CG1 VAL A 7 -3.907 -1.804 -11.188 1.00 0.00 C ATOM 121 CG2 VAL A 7 -5.851 -2.471 -9.728 1.00 0.00 C ATOM 0 H VAL A 7 -4.672 -0.059 -7.688 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.565 -2.701 -8.494 1.00 0.00 H new ATOM 0 HB VAL A 7 -5.035 -0.510 -9.921 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.598 -1.722 -12.027 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.104 -1.076 -11.307 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.485 -2.809 -11.162 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.503 -2.376 -10.596 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.498 -3.499 -9.650 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.406 -2.209 -8.827 1.00 0.00 H new ATOM 131 N PRO A 8 -1.356 -1.912 -9.237 1.00 0.00 N ATOM 132 CA PRO A 8 0.000 -1.468 -9.506 1.00 0.00 C ATOM 133 C PRO A 8 0.104 -0.837 -10.896 1.00 0.00 C ATOM 134 O PRO A 8 0.926 0.051 -11.119 1.00 0.00 O ATOM 135 CB PRO A 8 0.859 -2.713 -9.354 1.00 0.00 C ATOM 136 CG PRO A 8 -0.093 -3.892 -9.462 1.00 0.00 C ATOM 137 CD PRO A 8 -1.510 -3.361 -9.324 1.00 0.00 C ATOM 0 HA PRO A 8 0.330 -0.686 -8.822 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.624 -2.757 -10.129 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.377 -2.716 -8.395 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.033 -4.398 -10.419 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.117 -4.625 -8.683 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -2.124 -3.643 -10.179 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -1.998 -3.761 -8.435 1.00 0.00 H new ATOM 145 N LEU A 9 -0.740 -1.320 -11.795 1.00 0.00 N ATOM 146 CA LEU A 9 -0.754 -0.814 -13.157 1.00 0.00 C ATOM 147 C LEU A 9 -1.500 0.522 -13.193 1.00 0.00 C ATOM 148 O LEU A 9 -1.649 1.125 -14.255 1.00 0.00 O ATOM 149 CB LEU A 9 -1.325 -1.863 -14.113 1.00 0.00 C ATOM 150 CG LEU A 9 -0.631 -3.227 -14.104 1.00 0.00 C ATOM 151 CD1 LEU A 9 -1.396 -4.236 -14.963 1.00 0.00 C ATOM 152 CD2 LEU A 9 0.832 -3.100 -14.534 1.00 0.00 C ATOM 0 H LEU A 9 -1.420 -2.057 -11.607 1.00 0.00 H new ATOM 0 HA LEU A 9 0.262 -0.622 -13.502 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.377 -2.011 -13.871 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.284 -1.463 -15.126 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.634 -3.606 -13.082 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.882 -5.197 -14.940 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.406 -4.355 -14.571 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.445 -3.876 -15.991 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.302 -4.083 -14.519 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.880 -2.690 -15.543 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.357 -2.436 -13.847 1.00 0.00 H new ATOM 164 N PHE A 10 -1.948 0.944 -12.020 1.00 0.00 N ATOM 165 CA PHE A 10 -2.675 2.197 -11.904 1.00 0.00 C ATOM 166 C PHE A 10 -2.053 3.094 -10.832 1.00 0.00 C ATOM 167 O PHE A 10 -1.661 2.617 -9.769 1.00 0.00 O ATOM 168 CB PHE A 10 -4.107 1.848 -11.493 1.00 0.00 C ATOM 169 CG PHE A 10 -5.055 1.621 -12.671 1.00 0.00 C ATOM 170 CD1 PHE A 10 -5.017 2.454 -13.746 1.00 0.00 C ATOM 171 CD2 PHE A 10 -5.937 0.585 -12.645 1.00 0.00 C ATOM 172 CE1 PHE A 10 -5.897 2.243 -14.839 1.00 0.00 C ATOM 173 CE2 PHE A 10 -6.817 0.374 -13.739 1.00 0.00 C ATOM 174 CZ PHE A 10 -6.779 1.207 -14.813 1.00 0.00 C ATOM 0 H PHE A 10 -1.822 0.441 -11.142 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.644 2.734 -12.852 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.088 0.949 -10.877 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.502 2.652 -10.872 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.317 3.276 -13.767 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.968 -0.077 -11.792 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -5.867 2.905 -15.692 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.517 -0.448 -13.718 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.449 1.047 -15.645 1.00 0.00 H new ATOM 184 N SER A 11 -1.983 4.379 -11.149 1.00 0.00 N ATOM 185 CA SER A 11 -1.415 5.347 -10.226 1.00 0.00 C ATOM 186 C SER A 11 -2.273 6.614 -10.203 1.00 0.00 C ATOM 187 O SER A 11 -2.903 6.959 -11.202 1.00 0.00 O ATOM 188 CB SER A 11 0.027 5.690 -10.605 1.00 0.00 C ATOM 189 OG SER A 11 0.196 5.801 -12.015 1.00 0.00 O ATOM 0 H SER A 11 -2.310 4.772 -12.032 1.00 0.00 H new ATOM 0 HA SER A 11 -1.405 4.904 -9.230 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.313 6.629 -10.131 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.696 4.921 -10.219 1.00 0.00 H new ATOM 0 HG SER A 11 1.129 6.022 -12.216 1.00 0.00 H new ATOM 195 N LYS A 12 -2.271 7.271 -9.053 1.00 0.00 N ATOM 196 CA LYS A 12 -3.041 8.492 -8.888 1.00 0.00 C ATOM 197 C LYS A 12 -2.204 9.518 -8.121 1.00 0.00 C ATOM 198 O LYS A 12 -1.181 9.174 -7.532 1.00 0.00 O ATOM 199 CB LYS A 12 -4.392 8.189 -8.235 1.00 0.00 C ATOM 200 CG LYS A 12 -5.336 9.388 -8.348 1.00 0.00 C ATOM 201 CD LYS A 12 -6.793 8.957 -8.166 1.00 0.00 C ATOM 202 CE LYS A 12 -7.735 10.159 -8.253 1.00 0.00 C ATOM 203 NZ LYS A 12 -7.588 11.021 -7.059 1.00 0.00 N ATOM 0 H LYS A 12 -1.748 6.981 -8.226 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.273 8.930 -9.859 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.844 7.319 -8.712 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.244 7.936 -7.185 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.076 10.132 -7.595 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.212 9.863 -9.321 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.058 8.227 -8.930 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.913 8.466 -7.200 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.518 10.734 -9.153 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.766 9.815 -8.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.355 11.723 -7.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.634 10.436 -6.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.672 11.511 -7.095 1.00 0.00 H new ATOM 217 N THR A 13 -2.671 10.758 -8.153 1.00 0.00 N ATOM 218 CA THR A 13 -1.978 11.836 -7.468 1.00 0.00 C ATOM 219 C THR A 13 -2.762 12.271 -6.228 1.00 0.00 C ATOM 220 O THR A 13 -3.977 12.451 -6.289 1.00 0.00 O ATOM 221 CB THR A 13 -1.755 12.968 -8.473 1.00 0.00 C ATOM 222 OG1 THR A 13 -0.758 12.458 -9.354 1.00 0.00 O ATOM 223 CG2 THR A 13 -1.097 14.194 -7.837 1.00 0.00 C ATOM 0 H THR A 13 -3.520 11.040 -8.642 1.00 0.00 H new ATOM 0 HA THR A 13 -1.005 11.510 -7.101 1.00 0.00 H new ATOM 0 HB THR A 13 -2.710 13.256 -8.914 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.554 13.128 -10.040 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.961 14.967 -8.593 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.733 14.575 -7.038 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.127 13.914 -7.426 1.00 0.00 H new ATOM 231 N CYS A 14 -2.034 12.426 -5.131 1.00 0.00 N ATOM 232 CA CYS A 14 -2.646 12.836 -3.879 1.00 0.00 C ATOM 233 C CYS A 14 -3.163 14.266 -4.043 1.00 0.00 C ATOM 234 O CYS A 14 -2.379 15.197 -4.220 1.00 0.00 O ATOM 235 CB CYS A 14 -1.672 12.712 -2.706 1.00 0.00 C ATOM 236 SG CYS A 14 -1.250 10.994 -2.237 1.00 0.00 S ATOM 0 H CYS A 14 -1.026 12.275 -5.084 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.480 12.174 -3.645 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.753 13.241 -2.958 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.102 13.215 -1.840 1.00 0.00 H new ATOM 241 N PRO A 15 -4.515 14.400 -3.975 1.00 0.00 N ATOM 242 CA PRO A 15 -5.146 15.702 -4.114 1.00 0.00 C ATOM 243 C PRO A 15 -4.966 16.537 -2.845 1.00 0.00 C ATOM 244 O PRO A 15 -4.573 16.013 -1.803 1.00 0.00 O ATOM 245 CB PRO A 15 -6.603 15.401 -4.425 1.00 0.00 C ATOM 246 CG PRO A 15 -6.834 13.963 -3.993 1.00 0.00 C ATOM 247 CD PRO A 15 -5.475 13.320 -3.767 1.00 0.00 C ATOM 0 HA PRO A 15 -4.699 16.304 -4.905 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.265 16.081 -3.889 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.809 15.527 -5.488 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.429 13.930 -3.080 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.391 13.420 -4.756 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.395 12.907 -2.762 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.305 12.499 -4.463 1.00 0.00 H new ATOM 255 N ALA A 16 -5.261 17.822 -2.973 1.00 0.00 N ATOM 256 CA ALA A 16 -5.137 18.734 -1.849 1.00 0.00 C ATOM 257 C ALA A 16 -5.783 18.105 -0.613 1.00 0.00 C ATOM 258 O ALA A 16 -6.905 17.606 -0.681 1.00 0.00 O ATOM 259 CB ALA A 16 -5.764 20.081 -2.213 1.00 0.00 C ATOM 0 H ALA A 16 -5.586 18.253 -3.838 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.088 18.915 -1.616 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.671 20.765 -1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.250 20.500 -3.078 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.818 19.939 -2.451 1.00 0.00 H new ATOM 265 N GLY A 17 -5.046 18.149 0.488 1.00 0.00 N ATOM 266 CA GLY A 17 -5.533 17.590 1.737 1.00 0.00 C ATOM 267 C GLY A 17 -4.687 16.391 2.168 1.00 0.00 C ATOM 268 O GLY A 17 -4.363 16.245 3.345 1.00 0.00 O ATOM 0 H GLY A 17 -4.115 18.563 0.540 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.511 18.354 2.514 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.573 17.283 1.621 1.00 0.00 H new ATOM 272 N LYS A 18 -4.352 15.562 1.190 1.00 0.00 N ATOM 273 CA LYS A 18 -3.549 14.380 1.453 1.00 0.00 C ATOM 274 C LYS A 18 -2.121 14.618 0.959 1.00 0.00 C ATOM 275 O LYS A 18 -1.918 15.112 -0.149 1.00 0.00 O ATOM 276 CB LYS A 18 -4.209 13.138 0.849 1.00 0.00 C ATOM 277 CG LYS A 18 -5.645 12.981 1.353 1.00 0.00 C ATOM 278 CD LYS A 18 -6.651 13.412 0.284 1.00 0.00 C ATOM 279 CE LYS A 18 -8.083 13.346 0.820 1.00 0.00 C ATOM 280 NZ LYS A 18 -9.047 13.760 -0.224 1.00 0.00 N ATOM 0 H LYS A 18 -4.622 15.686 0.214 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.489 14.192 2.525 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.208 13.213 -0.238 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.630 12.252 1.108 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.826 11.942 1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.786 13.580 2.253 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.428 14.428 -0.042 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.556 12.768 -0.590 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.308 12.332 1.149 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.182 13.993 1.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.014 13.709 0.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.842 14.736 -0.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.964 13.126 -1.044 1.00 0.00 H new ATOM 294 N ASN A 19 -1.167 14.255 1.805 1.00 0.00 N ATOM 295 CA ASN A 19 0.236 14.424 1.468 1.00 0.00 C ATOM 296 C ASN A 19 1.018 13.192 1.929 1.00 0.00 C ATOM 297 O ASN A 19 2.242 13.237 2.045 1.00 0.00 O ATOM 298 CB ASN A 19 0.827 15.649 2.167 1.00 0.00 C ATOM 299 CG ASN A 19 0.241 16.942 1.597 1.00 0.00 C ATOM 300 OD1 ASN A 19 0.778 17.548 0.685 1.00 0.00 O ATOM 301 ND2 ASN A 19 -0.888 17.329 2.184 1.00 0.00 N ATOM 0 H ASN A 19 -1.339 13.845 2.723 1.00 0.00 H new ATOM 0 HA ASN A 19 0.310 14.555 0.388 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.625 15.595 3.237 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.910 15.653 2.047 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.358 18.180 1.875 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.284 16.775 2.943 1.00 0.00 H new ATOM 308 N LEU A 20 0.279 12.122 2.181 1.00 0.00 N ATOM 309 CA LEU A 20 0.888 10.881 2.628 1.00 0.00 C ATOM 310 C LEU A 20 0.291 9.713 1.841 1.00 0.00 C ATOM 311 O LEU A 20 -0.795 9.831 1.276 1.00 0.00 O ATOM 312 CB LEU A 20 0.753 10.733 4.145 1.00 0.00 C ATOM 313 CG LEU A 20 1.428 11.817 4.987 1.00 0.00 C ATOM 314 CD1 LEU A 20 0.942 11.767 6.437 1.00 0.00 C ATOM 315 CD2 LEU A 20 2.951 11.718 4.890 1.00 0.00 C ATOM 0 H LEU A 20 -0.736 12.089 2.084 1.00 0.00 H new ATOM 0 HA LEU A 20 1.959 10.888 2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.308 10.714 4.395 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.166 9.767 4.434 1.00 0.00 H new ATOM 0 HG LEU A 20 1.142 12.789 4.585 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.437 12.548 7.014 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.136 11.924 6.465 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.178 10.793 6.867 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.406 12.500 5.498 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.276 10.742 5.251 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.258 11.841 3.851 1.00 0.00 H new ATOM 327 N CYS A 21 1.028 8.611 1.828 1.00 0.00 N ATOM 328 CA CYS A 21 0.585 7.423 1.119 1.00 0.00 C ATOM 329 C CYS A 21 0.344 6.313 2.145 1.00 0.00 C ATOM 330 O CYS A 21 1.261 5.918 2.864 1.00 0.00 O ATOM 331 CB CYS A 21 1.588 6.998 0.044 1.00 0.00 C ATOM 332 SG CYS A 21 1.854 8.228 -1.285 1.00 0.00 S ATOM 0 H CYS A 21 1.929 8.517 2.297 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.344 7.637 0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.545 6.788 0.522 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.245 6.066 -0.406 1.00 0.00 H new ATOM 337 N TYR A 22 -0.893 5.842 2.179 1.00 0.00 N ATOM 338 CA TYR A 22 -1.266 4.785 3.105 1.00 0.00 C ATOM 339 C TYR A 22 -1.303 3.427 2.401 1.00 0.00 C ATOM 340 O TYR A 22 -1.664 3.342 1.229 1.00 0.00 O ATOM 341 CB TYR A 22 -2.674 5.131 3.595 1.00 0.00 C ATOM 342 CG TYR A 22 -3.794 4.532 2.742 1.00 0.00 C ATOM 343 CD1 TYR A 22 -4.023 3.171 2.761 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.576 5.352 1.955 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.077 2.607 1.958 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.630 4.788 1.152 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.829 3.443 1.194 1.00 0.00 C ATOM 348 OH TYR A 22 -6.824 2.911 0.436 1.00 0.00 O ATOM 0 H TYR A 22 -1.650 6.172 1.581 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.545 4.716 3.920 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.787 4.782 4.621 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.785 6.215 3.613 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.412 2.529 3.378 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.398 6.417 1.941 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.266 1.544 1.963 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.248 5.419 0.531 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.278 3.626 -0.056 1.00 0.00 H new ATOM 358 N LYS A 23 -0.925 2.400 3.147 1.00 0.00 N ATOM 359 CA LYS A 23 -0.911 1.050 2.610 1.00 0.00 C ATOM 360 C LYS A 23 -1.401 0.074 3.681 1.00 0.00 C ATOM 361 O LYS A 23 -0.883 0.058 4.796 1.00 0.00 O ATOM 362 CB LYS A 23 0.474 0.709 2.055 1.00 0.00 C ATOM 363 CG LYS A 23 1.578 1.231 2.976 1.00 0.00 C ATOM 364 CD LYS A 23 2.945 0.689 2.556 1.00 0.00 C ATOM 365 CE LYS A 23 4.075 1.455 3.248 1.00 0.00 C ATOM 366 NZ LYS A 23 5.367 1.194 2.574 1.00 0.00 N ATOM 0 H LYS A 23 -0.626 2.475 4.119 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.597 0.969 1.767 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.569 -0.371 1.944 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.589 1.143 1.062 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.592 2.321 2.951 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.367 0.938 4.004 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.013 -0.370 2.806 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.055 0.769 1.475 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.860 2.523 3.234 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.137 1.156 4.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.123 1.721 3.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.578 0.176 2.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.309 1.501 1.582 1.00 0.00 H new ATOM 380 N MET A 24 -2.395 -0.718 3.304 1.00 0.00 N ATOM 381 CA MET A 24 -2.961 -1.695 4.218 1.00 0.00 C ATOM 382 C MET A 24 -2.505 -3.111 3.859 1.00 0.00 C ATOM 383 O MET A 24 -2.703 -3.563 2.732 1.00 0.00 O ATOM 384 CB MET A 24 -4.488 -1.621 4.163 1.00 0.00 C ATOM 385 CG MET A 24 -5.117 -2.396 5.323 1.00 0.00 C ATOM 386 SD MET A 24 -5.505 -4.060 4.805 1.00 0.00 S ATOM 387 CE MET A 24 -7.284 -4.022 4.947 1.00 0.00 C ATOM 0 H MET A 24 -2.822 -0.703 2.378 1.00 0.00 H new ATOM 0 HA MET A 24 -2.613 -1.466 5.225 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.807 -0.579 4.202 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.841 -2.027 3.215 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.431 -2.420 6.170 1.00 0.00 H new ATOM 0 HG3 MET A 24 -6.022 -1.891 5.661 1.00 0.00 H new ATOM 0 HE1 MET A 24 -7.693 -4.990 4.659 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.562 -3.803 5.978 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.685 -3.249 4.291 1.00 0.00 H new ATOM 397 N PHE A 25 -1.904 -3.771 4.838 1.00 0.00 N ATOM 398 CA PHE A 25 -1.419 -5.126 4.639 1.00 0.00 C ATOM 399 C PHE A 25 -1.744 -6.007 5.847 1.00 0.00 C ATOM 400 O PHE A 25 -2.023 -5.501 6.933 1.00 0.00 O ATOM 401 CB PHE A 25 0.100 -5.038 4.481 1.00 0.00 C ATOM 402 CG PHE A 25 0.855 -4.874 5.802 1.00 0.00 C ATOM 403 CD1 PHE A 25 1.028 -3.635 6.337 1.00 0.00 C ATOM 404 CD2 PHE A 25 1.352 -5.966 6.442 1.00 0.00 C ATOM 405 CE1 PHE A 25 1.729 -3.483 7.563 1.00 0.00 C ATOM 406 CE2 PHE A 25 2.052 -5.814 7.668 1.00 0.00 C ATOM 407 CZ PHE A 25 2.225 -4.576 8.202 1.00 0.00 C ATOM 0 H PHE A 25 -1.742 -3.393 5.771 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.894 -5.567 3.763 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.456 -5.939 3.981 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.339 -4.196 3.831 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.632 -2.767 5.830 1.00 0.00 H new ATOM 0 HD2 PHE A 25 1.214 -6.949 6.018 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.868 -2.500 7.987 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.447 -6.682 8.176 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.757 -4.460 9.135 1.00 0.00 H new ATOM 417 N MET A 26 -1.698 -7.311 5.617 1.00 0.00 N ATOM 418 CA MET A 26 -1.984 -8.268 6.672 1.00 0.00 C ATOM 419 C MET A 26 -0.712 -8.637 7.437 1.00 0.00 C ATOM 420 O MET A 26 0.314 -8.945 6.832 1.00 0.00 O ATOM 421 CB MET A 26 -2.599 -9.530 6.064 1.00 0.00 C ATOM 422 CG MET A 26 -4.124 -9.422 6.000 1.00 0.00 C ATOM 423 SD MET A 26 -4.630 -8.886 4.375 1.00 0.00 S ATOM 424 CE MET A 26 -6.365 -8.590 4.673 1.00 0.00 C ATOM 0 H MET A 26 -1.467 -7.727 4.715 1.00 0.00 H new ATOM 0 HA MET A 26 -2.686 -7.812 7.370 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.200 -9.687 5.062 1.00 0.00 H new ATOM 0 HB3 MET A 26 -2.317 -10.399 6.659 1.00 0.00 H new ATOM 0 HG2 MET A 26 -4.575 -10.387 6.231 1.00 0.00 H new ATOM 0 HG3 MET A 26 -4.479 -8.717 6.751 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.839 -8.246 3.753 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.840 -9.514 5.003 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.477 -7.829 5.445 1.00 0.00 H new ATOM 434 N VAL A 27 -0.820 -8.594 8.757 1.00 0.00 N ATOM 435 CA VAL A 27 0.309 -8.920 9.612 1.00 0.00 C ATOM 436 C VAL A 27 0.662 -10.399 9.441 1.00 0.00 C ATOM 437 O VAL A 27 0.383 -11.213 10.319 1.00 0.00 O ATOM 438 CB VAL A 27 -0.006 -8.545 11.061 1.00 0.00 C ATOM 439 CG1 VAL A 27 1.160 -8.902 11.986 1.00 0.00 C ATOM 440 CG2 VAL A 27 -0.364 -7.062 11.178 1.00 0.00 C ATOM 0 H VAL A 27 -1.672 -8.338 9.255 1.00 0.00 H new ATOM 0 HA VAL A 27 1.186 -8.340 9.324 1.00 0.00 H new ATOM 0 HB VAL A 27 -0.873 -9.125 11.376 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.910 -8.625 13.010 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.349 -9.974 11.936 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.053 -8.361 11.672 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.584 -6.822 12.218 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.475 -6.457 10.835 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.239 -6.849 10.564 1.00 0.00 H new ATOM 450 N ALA A 28 1.271 -10.701 8.303 1.00 0.00 N ATOM 451 CA ALA A 28 1.665 -12.068 8.005 1.00 0.00 C ATOM 452 C ALA A 28 2.602 -12.072 6.796 1.00 0.00 C ATOM 453 O ALA A 28 3.605 -12.784 6.785 1.00 0.00 O ATOM 454 CB ALA A 28 0.416 -12.922 7.779 1.00 0.00 C ATOM 0 H ALA A 28 1.501 -10.023 7.577 1.00 0.00 H new ATOM 0 HA ALA A 28 2.209 -12.502 8.844 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.712 -13.947 7.556 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.201 -12.910 8.678 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -0.154 -12.518 6.942 1.00 0.00 H new ATOM 460 N ALA A 29 2.241 -11.268 5.806 1.00 0.00 N ATOM 461 CA ALA A 29 3.037 -11.170 4.594 1.00 0.00 C ATOM 462 C ALA A 29 3.483 -9.720 4.398 1.00 0.00 C ATOM 463 O ALA A 29 2.909 -8.994 3.587 1.00 0.00 O ATOM 464 CB ALA A 29 2.227 -11.697 3.407 1.00 0.00 C ATOM 0 H ALA A 29 1.408 -10.679 5.819 1.00 0.00 H new ATOM 0 HA ALA A 29 3.935 -11.783 4.674 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.824 -11.624 2.498 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.960 -12.739 3.583 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.319 -11.104 3.294 1.00 0.00 H new ATOM 470 N PRO A 30 4.530 -9.330 5.174 1.00 0.00 N ATOM 471 CA PRO A 30 5.059 -7.980 5.094 1.00 0.00 C ATOM 472 C PRO A 30 5.888 -7.791 3.821 1.00 0.00 C ATOM 473 O PRO A 30 7.051 -7.395 3.887 1.00 0.00 O ATOM 474 CB PRO A 30 5.873 -7.800 6.365 1.00 0.00 C ATOM 475 CG PRO A 30 6.152 -9.202 6.883 1.00 0.00 C ATOM 476 CD PRO A 30 5.234 -10.162 6.145 1.00 0.00 C ATOM 0 HA PRO A 30 4.276 -7.224 5.028 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.802 -7.267 6.162 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.323 -7.214 7.101 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.196 -9.469 6.718 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.975 -9.254 7.957 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.801 -10.952 5.652 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.538 -10.648 6.828 1.00 0.00 H new ATOM 484 N HIS A 31 5.257 -8.083 2.694 1.00 0.00 N ATOM 485 CA HIS A 31 5.921 -7.950 1.408 1.00 0.00 C ATOM 486 C HIS A 31 4.894 -7.585 0.335 1.00 0.00 C ATOM 487 O HIS A 31 5.115 -6.668 -0.455 1.00 0.00 O ATOM 488 CB HIS A 31 6.707 -9.218 1.069 1.00 0.00 C ATOM 489 CG HIS A 31 7.341 -9.199 -0.301 1.00 0.00 C ATOM 490 ND1 HIS A 31 8.223 -8.213 -0.706 1.00 0.00 N ATOM 491 CD2 HIS A 31 7.211 -10.056 -1.354 1.00 0.00 C ATOM 492 CE1 HIS A 31 8.601 -8.475 -1.949 1.00 0.00 C ATOM 493 NE2 HIS A 31 7.972 -9.617 -2.349 1.00 0.00 N ATOM 0 H HIS A 31 4.293 -8.411 2.644 1.00 0.00 H new ATOM 0 HA HIS A 31 6.650 -7.141 1.453 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.487 -9.361 1.817 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.039 -10.077 1.137 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.593 -10.942 -1.375 1.00 0.00 H new ATOM 0 HE1 HIS A 31 9.287 -7.887 -2.541 1.00 0.00 H new ATOM 0 HE2 HIS A 31 8.070 -10.061 -3.262 1.00 0.00 H new ATOM 501 N VAL A 32 3.792 -8.321 0.341 1.00 0.00 N ATOM 502 CA VAL A 32 2.730 -8.086 -0.622 1.00 0.00 C ATOM 503 C VAL A 32 1.619 -7.268 0.039 1.00 0.00 C ATOM 504 O VAL A 32 1.004 -7.717 1.005 1.00 0.00 O ATOM 505 CB VAL A 32 2.235 -9.418 -1.190 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.138 -9.195 -2.233 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.393 -10.228 -1.776 1.00 0.00 C ATOM 0 H VAL A 32 3.612 -9.080 0.998 1.00 0.00 H new ATOM 0 HA VAL A 32 3.102 -7.506 -1.466 1.00 0.00 H new ATOM 0 HB VAL A 32 1.805 -9.993 -0.370 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.804 -10.157 -2.621 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.297 -8.678 -1.771 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.531 -8.591 -3.051 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.014 -11.170 -2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.865 -9.660 -2.578 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.126 -10.432 -0.995 1.00 0.00 H new ATOM 517 N PRO A 33 1.389 -6.051 -0.522 1.00 0.00 N ATOM 518 CA PRO A 33 0.363 -5.166 0.003 1.00 0.00 C ATOM 519 C PRO A 33 -1.033 -5.651 -0.393 1.00 0.00 C ATOM 520 O PRO A 33 -1.170 -6.631 -1.123 1.00 0.00 O ATOM 521 CB PRO A 33 0.699 -3.796 -0.561 1.00 0.00 C ATOM 522 CG PRO A 33 1.618 -4.046 -1.746 1.00 0.00 C ATOM 523 CD PRO A 33 2.098 -5.486 -1.666 1.00 0.00 C ATOM 0 HA PRO A 33 0.347 -5.139 1.093 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.204 -3.269 -0.871 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.189 -3.175 0.189 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.089 -3.871 -2.683 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.464 -3.359 -1.725 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.869 -6.031 -2.582 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.178 -5.536 -1.527 1.00 0.00 H new ATOM 531 N VAL A 34 -2.034 -4.941 0.106 1.00 0.00 N ATOM 532 CA VAL A 34 -3.415 -5.286 -0.186 1.00 0.00 C ATOM 533 C VAL A 34 -4.105 -4.092 -0.850 1.00 0.00 C ATOM 534 O VAL A 34 -4.584 -4.197 -1.978 1.00 0.00 O ATOM 535 CB VAL A 34 -4.120 -5.749 1.090 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.510 -6.308 0.777 1.00 0.00 C ATOM 537 CG2 VAL A 34 -3.273 -6.778 1.842 1.00 0.00 C ATOM 0 H VAL A 34 -1.916 -4.128 0.711 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.460 -6.119 -0.887 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.246 -4.881 1.737 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.989 -6.630 1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -6.115 -5.534 0.305 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.417 -7.158 0.102 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.797 -7.091 2.745 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.102 -7.645 1.204 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.316 -6.333 2.114 1.00 0.00 H new ATOM 547 N LYS A 35 -4.133 -2.986 -0.123 1.00 0.00 N ATOM 548 CA LYS A 35 -4.756 -1.774 -0.627 1.00 0.00 C ATOM 549 C LYS A 35 -3.725 -0.643 -0.639 1.00 0.00 C ATOM 550 O LYS A 35 -2.749 -0.679 0.109 1.00 0.00 O ATOM 551 CB LYS A 35 -6.018 -1.447 0.173 1.00 0.00 C ATOM 552 CG LYS A 35 -7.005 -2.616 0.142 1.00 0.00 C ATOM 553 CD LYS A 35 -7.560 -2.902 1.539 1.00 0.00 C ATOM 554 CE LYS A 35 -8.919 -3.600 1.456 1.00 0.00 C ATOM 555 NZ LYS A 35 -8.765 -4.972 0.923 1.00 0.00 N ATOM 0 H LYS A 35 -3.734 -2.903 0.812 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.087 -1.916 -1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.750 -1.220 1.205 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.492 -0.555 -0.237 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.825 -2.387 -0.539 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.508 -3.506 -0.245 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.859 -3.527 2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.660 -1.969 2.093 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.377 -3.637 2.445 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.590 -3.028 0.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.689 -5.449 0.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.396 -4.928 -0.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -8.102 -5.505 1.521 1.00 0.00 H new ATOM 569 N ARG A 36 -3.977 0.336 -1.496 1.00 0.00 N ATOM 570 CA ARG A 36 -3.084 1.475 -1.615 1.00 0.00 C ATOM 571 C ARG A 36 -3.863 2.717 -2.052 1.00 0.00 C ATOM 572 O ARG A 36 -4.594 2.680 -3.041 1.00 0.00 O ATOM 573 CB ARG A 36 -1.970 1.198 -2.627 1.00 0.00 C ATOM 574 CG ARG A 36 -1.038 0.092 -2.127 1.00 0.00 C ATOM 575 CD ARG A 36 -0.013 -0.287 -3.198 1.00 0.00 C ATOM 576 NE ARG A 36 -0.599 -1.274 -4.132 1.00 0.00 N ATOM 577 CZ ARG A 36 0.083 -1.869 -5.120 1.00 0.00 C ATOM 578 NH1 ARG A 36 1.377 -1.580 -5.310 1.00 0.00 N ATOM 579 NH2 ARG A 36 -0.530 -2.753 -5.919 1.00 0.00 N ATOM 0 H ARG A 36 -4.788 0.363 -2.115 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.636 1.649 -0.637 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.406 0.907 -3.583 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.398 2.109 -2.802 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.522 0.426 -1.227 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.624 -0.785 -1.852 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.300 0.603 -3.745 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.879 -0.703 -2.729 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.583 -1.516 -4.016 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.844 -0.907 -4.702 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.896 -2.033 -6.062 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.516 -2.973 -5.775 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.011 -3.206 -6.671 1.00 0.00 H new ATOM 593 N GLY A 37 -3.680 3.789 -1.295 1.00 0.00 N ATOM 594 CA GLY A 37 -4.357 5.040 -1.591 1.00 0.00 C ATOM 595 C GLY A 37 -3.653 6.218 -0.914 1.00 0.00 C ATOM 596 O GLY A 37 -2.569 6.060 -0.354 1.00 0.00 O ATOM 0 H GLY A 37 -3.072 3.817 -0.476 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.382 5.198 -2.669 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.392 4.987 -1.252 1.00 0.00 H new ATOM 600 N CYS A 38 -4.299 7.372 -0.986 1.00 0.00 N ATOM 601 CA CYS A 38 -3.749 8.576 -0.387 1.00 0.00 C ATOM 602 C CYS A 38 -4.445 8.805 0.956 1.00 0.00 C ATOM 603 O CYS A 38 -5.480 8.201 1.234 1.00 0.00 O ATOM 604 CB CYS A 38 -3.889 9.784 -1.315 1.00 0.00 C ATOM 605 SG CYS A 38 -2.745 9.791 -2.743 1.00 0.00 S ATOM 0 H CYS A 38 -5.198 7.499 -1.450 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.679 8.448 -0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.913 9.822 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.728 10.692 -0.734 1.00 0.00 H new ATOM 610 N ILE A 39 -3.849 9.678 1.754 1.00 0.00 N ATOM 611 CA ILE A 39 -4.398 9.994 3.062 1.00 0.00 C ATOM 612 C ILE A 39 -3.780 11.299 3.569 1.00 0.00 C ATOM 613 O ILE A 39 -2.728 11.718 3.089 1.00 0.00 O ATOM 614 CB ILE A 39 -4.216 8.815 4.019 1.00 0.00 C ATOM 615 CG1 ILE A 39 -5.279 8.833 5.120 1.00 0.00 C ATOM 616 CG2 ILE A 39 -2.798 8.787 4.591 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.632 7.412 5.564 1.00 0.00 C ATOM 0 H ILE A 39 -2.991 10.177 1.520 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.474 10.156 2.994 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.353 7.893 3.455 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.914 9.405 5.973 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.175 9.338 4.758 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.696 7.939 5.268 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.079 8.690 3.777 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.607 9.712 5.136 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.389 7.453 6.347 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.019 6.851 4.714 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.739 6.919 5.948 1.00 0.00 H new ATOM 629 N ASP A 40 -4.459 11.904 4.532 1.00 0.00 N ATOM 630 CA ASP A 40 -3.990 13.152 5.109 1.00 0.00 C ATOM 631 C ASP A 40 -3.418 12.881 6.502 1.00 0.00 C ATOM 632 O ASP A 40 -2.324 13.338 6.827 1.00 0.00 O ATOM 633 CB ASP A 40 -5.134 14.156 5.254 1.00 0.00 C ATOM 634 CG ASP A 40 -4.779 15.435 6.016 1.00 0.00 C ATOM 635 OD1 ASP A 40 -3.597 15.832 5.939 1.00 0.00 O ATOM 636 OD2 ASP A 40 -5.699 15.986 6.659 1.00 0.00 O ATOM 0 H ASP A 40 -5.331 11.553 4.928 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.230 13.566 4.446 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.486 14.429 4.259 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.965 13.667 5.763 1.00 0.00 H new ATOM 641 N VAL A 41 -4.185 12.139 7.287 1.00 0.00 N ATOM 642 CA VAL A 41 -3.769 11.802 8.638 1.00 0.00 C ATOM 643 C VAL A 41 -3.659 10.282 8.769 1.00 0.00 C ATOM 644 O VAL A 41 -4.598 9.558 8.441 1.00 0.00 O ATOM 645 CB VAL A 41 -4.732 12.422 9.653 1.00 0.00 C ATOM 646 CG1 VAL A 41 -6.071 11.682 9.660 1.00 0.00 C ATOM 647 CG2 VAL A 41 -4.113 12.449 11.051 1.00 0.00 C ATOM 0 H VAL A 41 -5.092 11.762 7.013 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.784 12.218 8.849 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.920 13.452 9.351 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -6.737 12.142 10.390 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.523 11.738 8.670 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -5.908 10.637 9.926 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.818 12.894 11.753 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.881 11.432 11.366 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.198 13.040 11.032 1.00 0.00 H new ATOM 657 N CYS A 42 -2.505 9.843 9.250 1.00 0.00 N ATOM 658 CA CYS A 42 -2.261 8.422 9.428 1.00 0.00 C ATOM 659 C CYS A 42 -3.163 7.918 10.556 1.00 0.00 C ATOM 660 O CYS A 42 -3.069 8.388 11.689 1.00 0.00 O ATOM 661 CB CYS A 42 -0.784 8.132 9.705 1.00 0.00 C ATOM 662 SG CYS A 42 -0.229 6.454 9.233 1.00 0.00 S ATOM 0 H CYS A 42 -1.729 10.446 9.522 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.501 7.891 8.507 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.178 8.863 9.170 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.593 8.277 10.768 1.00 0.00 H new ATOM 667 N PRO A 43 -4.039 6.941 10.199 1.00 0.00 N ATOM 668 CA PRO A 43 -4.957 6.367 11.168 1.00 0.00 C ATOM 669 C PRO A 43 -4.228 5.414 12.116 1.00 0.00 C ATOM 670 O PRO A 43 -3.018 5.223 12.002 1.00 0.00 O ATOM 671 CB PRO A 43 -6.026 5.676 10.336 1.00 0.00 C ATOM 672 CG PRO A 43 -5.422 5.489 8.954 1.00 0.00 C ATOM 673 CD PRO A 43 -4.178 6.359 8.867 1.00 0.00 C ATOM 0 HA PRO A 43 -5.403 7.117 11.821 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.303 4.717 10.774 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.933 6.278 10.288 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.168 4.442 8.787 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.139 5.770 8.183 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.301 5.770 8.599 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.288 7.132 8.106 1.00 0.00 H new ATOM 681 N LYS A 44 -4.995 4.839 13.032 1.00 0.00 N ATOM 682 CA LYS A 44 -4.437 3.910 13.999 1.00 0.00 C ATOM 683 C LYS A 44 -4.300 2.530 13.354 1.00 0.00 C ATOM 684 O LYS A 44 -5.089 2.166 12.483 1.00 0.00 O ATOM 685 CB LYS A 44 -5.269 3.909 15.283 1.00 0.00 C ATOM 686 CG LYS A 44 -4.446 3.406 16.470 1.00 0.00 C ATOM 687 CD LYS A 44 -5.103 2.184 17.115 1.00 0.00 C ATOM 688 CE LYS A 44 -4.202 1.585 18.197 1.00 0.00 C ATOM 689 NZ LYS A 44 -4.834 0.385 18.791 1.00 0.00 N ATOM 0 H LYS A 44 -5.998 4.999 13.124 1.00 0.00 H new ATOM 0 HA LYS A 44 -3.436 4.224 14.295 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.630 4.917 15.487 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.147 3.277 15.151 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.440 3.149 16.137 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.344 4.201 17.209 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -6.061 2.469 17.551 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.310 1.433 16.353 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.236 1.320 17.768 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.014 2.326 18.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -4.210 -0.009 19.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.745 0.648 19.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.991 -0.327 18.050 1.00 0.00 H new ATOM 703 N SER A 45 -3.292 1.798 13.806 1.00 0.00 N ATOM 704 CA SER A 45 -3.042 0.465 13.284 1.00 0.00 C ATOM 705 C SER A 45 -3.652 -0.585 14.214 1.00 0.00 C ATOM 706 O SER A 45 -3.824 -0.338 15.407 1.00 0.00 O ATOM 707 CB SER A 45 -1.542 0.214 13.111 1.00 0.00 C ATOM 708 OG SER A 45 -1.055 0.723 11.873 1.00 0.00 O ATOM 0 H SER A 45 -2.639 2.103 14.528 1.00 0.00 H new ATOM 0 HA SER A 45 -3.512 0.388 12.303 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.999 0.680 13.933 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.345 -0.857 13.165 1.00 0.00 H new ATOM 0 HG SER A 45 -0.094 0.545 11.801 1.00 0.00 H new ATOM 714 N SER A 46 -3.963 -1.735 13.634 1.00 0.00 N ATOM 715 CA SER A 46 -4.550 -2.823 14.396 1.00 0.00 C ATOM 716 C SER A 46 -3.610 -4.030 14.396 1.00 0.00 C ATOM 717 O SER A 46 -2.526 -3.977 13.815 1.00 0.00 O ATOM 718 CB SER A 46 -5.917 -3.216 13.832 1.00 0.00 C ATOM 719 OG SER A 46 -5.806 -3.876 12.574 1.00 0.00 O ATOM 0 H SER A 46 -3.819 -1.937 12.645 1.00 0.00 H new ATOM 0 HA SER A 46 -4.694 -2.483 15.421 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.427 -3.869 14.540 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.533 -2.324 13.720 1.00 0.00 H new ATOM 0 HG SER A 46 -5.264 -3.331 11.965 1.00 0.00 H new ATOM 725 N LEU A 47 -4.058 -5.089 15.053 1.00 0.00 N ATOM 726 CA LEU A 47 -3.269 -6.307 15.135 1.00 0.00 C ATOM 727 C LEU A 47 -3.529 -7.163 13.894 1.00 0.00 C ATOM 728 O LEU A 47 -2.725 -8.029 13.554 1.00 0.00 O ATOM 729 CB LEU A 47 -3.545 -7.035 16.452 1.00 0.00 C ATOM 730 CG LEU A 47 -3.320 -6.222 17.728 1.00 0.00 C ATOM 731 CD1 LEU A 47 -3.759 -7.008 18.965 1.00 0.00 C ATOM 732 CD2 LEU A 47 -1.866 -5.755 17.832 1.00 0.00 C ATOM 0 H LEU A 47 -4.957 -5.130 15.534 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.205 -6.072 15.143 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.579 -7.381 16.443 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.912 -7.922 16.494 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.943 -5.329 17.677 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.588 -6.407 19.858 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -4.819 -7.248 18.886 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.183 -7.931 19.033 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.733 -5.179 18.748 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.206 -6.622 17.849 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.622 -5.131 16.973 1.00 0.00 H new ATOM 744 N LEU A 48 -4.655 -6.890 13.251 1.00 0.00 N ATOM 745 CA LEU A 48 -5.030 -7.624 12.054 1.00 0.00 C ATOM 746 C LEU A 48 -4.458 -6.914 10.825 1.00 0.00 C ATOM 747 O LEU A 48 -3.603 -7.460 10.130 1.00 0.00 O ATOM 748 CB LEU A 48 -6.546 -7.821 12.000 1.00 0.00 C ATOM 749 CG LEU A 48 -7.033 -9.085 11.289 1.00 0.00 C ATOM 750 CD1 LEU A 48 -8.562 -9.137 11.250 1.00 0.00 C ATOM 751 CD2 LEU A 48 -6.420 -9.199 9.892 1.00 0.00 C ATOM 0 H LEU A 48 -5.320 -6.171 13.536 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.602 -8.626 12.072 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.928 -7.832 13.021 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.987 -6.956 11.504 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.696 -9.950 11.860 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -8.882 -10.045 10.739 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -8.952 -9.136 12.268 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -8.942 -8.267 10.715 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -6.783 -10.106 9.408 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.706 -8.332 9.297 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.334 -9.241 9.974 1.00 0.00 H new ATOM 763 N VAL A 49 -4.954 -5.707 10.594 1.00 0.00 N ATOM 764 CA VAL A 49 -4.503 -4.917 9.461 1.00 0.00 C ATOM 765 C VAL A 49 -3.640 -3.758 9.964 1.00 0.00 C ATOM 766 O VAL A 49 -4.006 -3.075 10.920 1.00 0.00 O ATOM 767 CB VAL A 49 -5.705 -4.452 8.636 1.00 0.00 C ATOM 768 CG1 VAL A 49 -6.603 -5.633 8.264 1.00 0.00 C ATOM 769 CG2 VAL A 49 -6.496 -3.374 9.378 1.00 0.00 C ATOM 0 H VAL A 49 -5.664 -5.257 11.172 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.883 -5.520 8.798 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.328 -4.013 7.712 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.450 -5.276 7.678 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.033 -6.353 7.676 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.967 -6.113 9.172 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -7.345 -3.062 8.769 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.857 -3.775 10.325 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.851 -2.516 9.569 1.00 0.00 H new ATOM 779 N LYS A 50 -2.509 -3.572 9.299 1.00 0.00 N ATOM 780 CA LYS A 50 -1.590 -2.508 9.667 1.00 0.00 C ATOM 781 C LYS A 50 -1.555 -1.463 8.550 1.00 0.00 C ATOM 782 O LYS A 50 -1.345 -1.800 7.386 1.00 0.00 O ATOM 783 CB LYS A 50 -0.216 -3.083 10.015 1.00 0.00 C ATOM 784 CG LYS A 50 -0.131 -3.439 11.501 1.00 0.00 C ATOM 785 CD LYS A 50 1.316 -3.709 11.918 1.00 0.00 C ATOM 786 CE LYS A 50 1.454 -3.726 13.441 1.00 0.00 C ATOM 787 NZ LYS A 50 0.783 -4.917 14.009 1.00 0.00 N ATOM 0 H LYS A 50 -2.208 -4.140 8.507 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.934 -2.001 10.568 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -0.027 -3.972 9.413 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.559 -2.358 9.766 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.539 -2.623 12.098 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.742 -4.319 11.703 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.644 -4.665 11.509 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.968 -2.943 11.499 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.509 -3.729 13.716 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.018 -2.820 13.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.901 -4.922 15.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.230 -4.889 13.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.206 -5.778 13.608 1.00 0.00 H new ATOM 801 N TYR A 51 -1.763 -0.215 8.945 1.00 0.00 N ATOM 802 CA TYR A 51 -1.757 0.882 7.992 1.00 0.00 C ATOM 803 C TYR A 51 -0.497 1.736 8.146 1.00 0.00 C ATOM 804 O TYR A 51 -0.442 2.620 9.000 1.00 0.00 O ATOM 805 CB TYR A 51 -2.982 1.736 8.325 1.00 0.00 C ATOM 806 CG TYR A 51 -4.259 1.301 7.605 1.00 0.00 C ATOM 807 CD1 TYR A 51 -4.556 1.811 6.358 1.00 0.00 C ATOM 808 CD2 TYR A 51 -5.115 0.397 8.203 1.00 0.00 C ATOM 809 CE1 TYR A 51 -5.759 1.401 5.680 1.00 0.00 C ATOM 810 CE2 TYR A 51 -6.317 -0.013 7.525 1.00 0.00 C ATOM 811 CZ TYR A 51 -6.580 0.509 6.297 1.00 0.00 C ATOM 812 OH TYR A 51 -7.715 0.122 5.656 1.00 0.00 O ATOM 0 H TYR A 51 -1.937 0.060 9.912 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.777 0.503 6.970 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -3.154 1.702 9.401 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.769 2.774 8.069 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.887 2.518 5.890 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.883 -0.002 9.179 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -6.004 1.793 4.704 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.995 -0.719 7.981 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.204 -0.519 6.214 1.00 0.00 H new ATOM 822 N VAL A 52 0.485 1.441 7.307 1.00 0.00 N ATOM 823 CA VAL A 52 1.741 2.171 7.339 1.00 0.00 C ATOM 824 C VAL A 52 1.674 3.337 6.351 1.00 0.00 C ATOM 825 O VAL A 52 1.191 3.179 5.231 1.00 0.00 O ATOM 826 CB VAL A 52 2.907 1.219 7.063 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.225 1.986 6.947 1.00 0.00 C ATOM 828 CG2 VAL A 52 2.996 0.135 8.139 1.00 0.00 C ATOM 0 H VAL A 52 0.436 0.706 6.601 1.00 0.00 H new ATOM 0 HA VAL A 52 1.912 2.594 8.329 1.00 0.00 H new ATOM 0 HB VAL A 52 2.720 0.728 6.108 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.037 1.286 6.751 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.158 2.703 6.129 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.420 2.517 7.879 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.833 -0.528 7.919 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.148 0.601 9.113 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.071 -0.441 8.153 1.00 0.00 H new ATOM 838 N CYS A 53 2.166 4.482 6.801 1.00 0.00 N ATOM 839 CA CYS A 53 2.169 5.674 5.971 1.00 0.00 C ATOM 840 C CYS A 53 3.622 6.067 5.698 1.00 0.00 C ATOM 841 O CYS A 53 4.508 5.776 6.500 1.00 0.00 O ATOM 842 CB CYS A 53 1.381 6.815 6.617 1.00 0.00 C ATOM 843 SG CYS A 53 -0.280 6.351 7.228 1.00 0.00 S ATOM 0 H CYS A 53 2.566 4.609 7.731 1.00 0.00 H new ATOM 0 HA CYS A 53 1.668 5.463 5.026 1.00 0.00 H new ATOM 0 HB2 CYS A 53 1.961 7.212 7.450 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.274 7.620 5.890 1.00 0.00 H new ATOM 848 N CYS A 54 3.822 6.721 4.563 1.00 0.00 N ATOM 849 CA CYS A 54 5.152 7.156 4.174 1.00 0.00 C ATOM 850 C CYS A 54 5.024 8.485 3.427 1.00 0.00 C ATOM 851 O CYS A 54 4.050 8.706 2.709 1.00 0.00 O ATOM 852 CB CYS A 54 5.872 6.098 3.336 1.00 0.00 C ATOM 853 SG CYS A 54 4.816 5.240 2.112 1.00 0.00 S ATOM 0 H CYS A 54 3.084 6.960 3.900 1.00 0.00 H new ATOM 0 HA CYS A 54 5.765 7.298 5.064 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.701 6.573 2.811 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.304 5.355 4.007 1.00 0.00 H new ATOM 858 N ASN A 55 6.021 9.336 3.622 1.00 0.00 N ATOM 859 CA ASN A 55 6.032 10.637 2.976 1.00 0.00 C ATOM 860 C ASN A 55 7.073 10.636 1.855 1.00 0.00 C ATOM 861 O ASN A 55 7.903 11.540 1.773 1.00 0.00 O ATOM 862 CB ASN A 55 6.405 11.741 3.967 1.00 0.00 C ATOM 863 CG ASN A 55 7.764 11.463 4.612 1.00 0.00 C ATOM 864 OD1 ASN A 55 8.332 10.390 4.485 1.00 0.00 O ATOM 865 ND2 ASN A 55 8.252 12.485 5.308 1.00 0.00 N ATOM 0 H ASN A 55 6.827 9.149 4.219 1.00 0.00 H new ATOM 0 HA ASN A 55 5.033 10.827 2.584 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.432 12.702 3.453 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.640 11.814 4.740 1.00 0.00 H new ATOM 0 HD21 ASN A 55 9.154 12.399 5.776 1.00 0.00 H new ATOM 0 HD22 ASN A 55 7.724 13.355 5.374 1.00 0.00 H new ATOM 872 N THR A 56 6.994 9.612 1.018 1.00 0.00 N ATOM 873 CA THR A 56 7.920 9.481 -0.094 1.00 0.00 C ATOM 874 C THR A 56 7.165 9.122 -1.376 1.00 0.00 C ATOM 875 O THR A 56 6.129 8.461 -1.326 1.00 0.00 O ATOM 876 CB THR A 56 8.984 8.453 0.293 1.00 0.00 C ATOM 877 OG1 THR A 56 8.304 7.567 1.179 1.00 0.00 O ATOM 878 CG2 THR A 56 10.097 9.057 1.152 1.00 0.00 C ATOM 0 H THR A 56 6.303 8.865 1.088 1.00 0.00 H new ATOM 0 HA THR A 56 8.423 10.425 -0.303 1.00 0.00 H new ATOM 0 HB THR A 56 9.416 8.021 -0.609 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.921 6.866 1.478 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.826 8.285 1.399 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.589 9.857 0.600 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.670 9.460 2.070 1.00 0.00 H new ATOM 886 N ASP A 57 7.714 9.572 -2.494 1.00 0.00 N ATOM 887 CA ASP A 57 7.106 9.306 -3.787 1.00 0.00 C ATOM 888 C ASP A 57 7.168 7.805 -4.075 1.00 0.00 C ATOM 889 O ASP A 57 8.160 7.149 -3.760 1.00 0.00 O ATOM 890 CB ASP A 57 7.853 10.034 -4.907 1.00 0.00 C ATOM 891 CG ASP A 57 7.793 11.561 -4.838 1.00 0.00 C ATOM 892 OD1 ASP A 57 6.771 12.110 -5.305 1.00 0.00 O ATOM 893 OD2 ASP A 57 8.770 12.144 -4.321 1.00 0.00 O ATOM 0 H ASP A 57 8.574 10.119 -2.532 1.00 0.00 H new ATOM 0 HA ASP A 57 6.075 9.657 -3.754 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.898 9.725 -4.887 1.00 0.00 H new ATOM 0 HB3 ASP A 57 7.444 9.712 -5.865 1.00 0.00 H new ATOM 898 N LYS A 58 6.095 7.304 -4.671 1.00 0.00 N ATOM 899 CA LYS A 58 6.015 5.893 -5.005 1.00 0.00 C ATOM 900 C LYS A 58 6.613 5.068 -3.864 1.00 0.00 C ATOM 901 O LYS A 58 7.535 4.282 -4.078 1.00 0.00 O ATOM 902 CB LYS A 58 6.666 5.626 -6.364 1.00 0.00 C ATOM 903 CG LYS A 58 5.844 6.243 -7.496 1.00 0.00 C ATOM 904 CD LYS A 58 6.496 5.979 -8.855 1.00 0.00 C ATOM 905 CE LYS A 58 5.562 6.379 -9.999 1.00 0.00 C ATOM 906 NZ LYS A 58 5.300 7.835 -9.970 1.00 0.00 N ATOM 0 H LYS A 58 5.274 7.851 -4.931 1.00 0.00 H new ATOM 0 HA LYS A 58 4.975 5.585 -5.110 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.675 6.039 -6.375 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.760 4.552 -6.522 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.836 5.828 -7.486 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.749 7.317 -7.337 1.00 0.00 H new ATOM 0 HD2 LYS A 58 7.428 6.539 -8.930 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.750 4.923 -8.941 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.009 6.103 -10.954 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.622 5.833 -9.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.778 8.111 -10.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.735 8.069 -9.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.203 8.350 -9.934 1.00 0.00 H new ATOM 920 N CYS A 59 6.065 5.275 -2.675 1.00 0.00 N ATOM 921 CA CYS A 59 6.533 4.561 -1.500 1.00 0.00 C ATOM 922 C CYS A 59 5.562 3.413 -1.217 1.00 0.00 C ATOM 923 O CYS A 59 5.984 2.291 -0.942 1.00 0.00 O ATOM 924 CB CYS A 59 6.684 5.491 -0.295 1.00 0.00 C ATOM 925 SG CYS A 59 5.112 6.161 0.359 1.00 0.00 S ATOM 0 H CYS A 59 5.301 5.928 -2.501 1.00 0.00 H new ATOM 0 HA CYS A 59 7.527 4.156 -1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.192 4.949 0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.329 6.324 -0.575 1.00 0.00 H new ATOM 930 N ASN A 60 4.278 3.734 -1.294 1.00 0.00 N ATOM 931 CA ASN A 60 3.243 2.744 -1.050 1.00 0.00 C ATOM 932 C ASN A 60 2.988 1.952 -2.333 1.00 0.00 C ATOM 933 O ASN A 60 3.833 1.167 -2.762 1.00 0.00 O ATOM 934 CB ASN A 60 1.930 3.411 -0.636 1.00 0.00 C ATOM 935 CG ASN A 60 1.354 4.246 -1.781 1.00 0.00 C ATOM 936 OD1 ASN A 60 2.053 4.670 -2.686 1.00 0.00 O ATOM 937 ND2 ASN A 60 0.044 4.457 -1.691 1.00 0.00 N ATOM 0 H ASN A 60 3.932 4.666 -1.522 1.00 0.00 H new ATOM 0 HA ASN A 60 3.584 2.090 -0.247 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.209 2.649 -0.338 1.00 0.00 H new ATOM 0 HB3 ASN A 60 2.099 4.047 0.233 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.435 5.003 -2.407 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.482 4.073 -0.906 1.00 0.00 H new