USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 292 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 NoAdj-H: A 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 11 HIS : no HD1:sc= -2.2! X(o=-2.2!,f=-2.3) USER MOD Set 1.2: A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ -108:sc= 0.0847 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0163) USER MOD Single : A 10 GLN : amide:sc= -4.62! C(o=-4.6!,f=-2.7!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 15:sc= -0.652 USER MOD Single : A 20 SER OG : rot 180:sc= -0.0935 USER MOD Single : A 23 LYS NZ :NH3+ -163:sc= -0.0219 (180deg=-0.256) USER MOD Single : A 24 ASN : amide:sc= -0.0257 K(o=-0.026,f=-1.4) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -122:sc= 0 (180deg=-0.0247) USER MOD Single : A 36 GLN : amide:sc=-0.00219 X(o=-0.0022,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.847 -13.979 1.616 1.00 0.00 N ATOM 2 CA GLY A 1 -6.881 -13.960 0.598 1.00 0.00 C ATOM 3 C GLY A 1 -6.694 -15.049 -0.440 1.00 0.00 C ATOM 4 O GLY A 1 -5.697 -15.771 -0.419 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.247 -14.326 2.511 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.075 -14.608 1.315 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.477 -13.017 1.753 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.855 -14.078 1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.882 -12.988 0.104 1.00 0.00 H new ATOM 8 N SER A 2 -7.657 -15.170 -1.348 1.00 0.00 N ATOM 9 CA SER A 2 -7.596 -16.183 -2.395 1.00 0.00 C ATOM 10 C SER A 2 -8.054 -15.610 -3.733 1.00 0.00 C ATOM 11 O SER A 2 -8.804 -14.635 -3.779 1.00 0.00 O ATOM 12 CB SER A 2 -8.462 -17.387 -2.020 1.00 0.00 C ATOM 13 OG SER A 2 -9.818 -17.009 -1.856 1.00 0.00 O ATOM 0 H SER A 2 -8.488 -14.580 -1.380 1.00 0.00 H new ATOM 0 HA SER A 2 -6.560 -16.506 -2.494 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.385 -18.150 -2.795 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.091 -17.832 -1.097 1.00 0.00 H new ATOM 0 HG SER A 2 -10.351 -17.797 -1.618 1.00 0.00 H new ATOM 19 N SER A 3 -7.598 -16.224 -4.820 1.00 0.00 N ATOM 20 CA SER A 3 -7.957 -15.774 -6.160 1.00 0.00 C ATOM 21 C SER A 3 -8.493 -16.932 -6.997 1.00 0.00 C ATOM 22 O SER A 3 -7.758 -17.858 -7.337 1.00 0.00 O ATOM 23 CB SER A 3 -6.745 -15.147 -6.852 1.00 0.00 C ATOM 24 OG SER A 3 -6.560 -13.805 -6.438 1.00 0.00 O ATOM 0 H SER A 3 -6.979 -17.035 -4.799 1.00 0.00 H new ATOM 0 HA SER A 3 -8.742 -15.023 -6.066 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.851 -15.728 -6.624 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.881 -15.182 -7.933 1.00 0.00 H new ATOM 0 HG SER A 3 -5.779 -13.427 -6.893 1.00 0.00 H new ATOM 30 N GLY A 4 -9.780 -16.871 -7.325 1.00 0.00 N ATOM 31 CA GLY A 4 -10.393 -17.920 -8.119 1.00 0.00 C ATOM 32 C GLY A 4 -9.973 -17.865 -9.575 1.00 0.00 C ATOM 33 O GLY A 4 -9.546 -18.871 -10.142 1.00 0.00 O ATOM 0 H GLY A 4 -10.409 -16.114 -7.055 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -10.124 -18.891 -7.703 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.478 -17.834 -8.053 1.00 0.00 H new ATOM 37 N SER A 5 -10.096 -16.689 -10.181 1.00 0.00 N ATOM 38 CA SER A 5 -9.731 -16.509 -11.581 1.00 0.00 C ATOM 39 C SER A 5 -8.359 -15.853 -11.705 1.00 0.00 C ATOM 40 O SER A 5 -7.855 -15.258 -10.753 1.00 0.00 O ATOM 41 CB SER A 5 -10.781 -15.659 -12.299 1.00 0.00 C ATOM 42 OG SER A 5 -10.866 -14.364 -11.728 1.00 0.00 O ATOM 0 H SER A 5 -10.446 -15.846 -9.725 1.00 0.00 H new ATOM 0 HA SER A 5 -9.688 -17.493 -12.048 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.527 -15.578 -13.356 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.752 -16.150 -12.241 1.00 0.00 H new ATOM 0 HG SER A 5 -11.543 -13.840 -12.205 1.00 0.00 H new ATOM 48 N SER A 6 -7.760 -15.967 -12.886 1.00 0.00 N ATOM 49 CA SER A 6 -6.444 -15.390 -13.135 1.00 0.00 C ATOM 50 C SER A 6 -6.563 -14.087 -13.920 1.00 0.00 C ATOM 51 O SER A 6 -7.608 -13.790 -14.497 1.00 0.00 O ATOM 52 CB SER A 6 -5.565 -16.381 -13.899 1.00 0.00 C ATOM 53 OG SER A 6 -5.479 -17.619 -13.216 1.00 0.00 O ATOM 0 H SER A 6 -8.165 -16.454 -13.686 1.00 0.00 H new ATOM 0 HA SER A 6 -5.981 -15.173 -12.172 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.974 -16.540 -14.897 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.567 -15.963 -14.027 1.00 0.00 H new ATOM 0 HG SER A 6 -4.913 -18.235 -13.726 1.00 0.00 H new ATOM 59 N GLY A 7 -5.482 -13.313 -13.937 1.00 0.00 N ATOM 60 CA GLY A 7 -5.484 -12.051 -14.654 1.00 0.00 C ATOM 61 C GLY A 7 -5.623 -10.859 -13.728 1.00 0.00 C ATOM 62 O GLY A 7 -4.781 -9.960 -13.731 1.00 0.00 O ATOM 0 H GLY A 7 -4.605 -13.537 -13.467 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.559 -11.959 -15.224 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.303 -12.046 -15.373 1.00 0.00 H new ATOM 66 N ILE A 8 -6.689 -10.849 -12.935 1.00 0.00 N ATOM 67 CA ILE A 8 -6.936 -9.758 -12.000 1.00 0.00 C ATOM 68 C ILE A 8 -6.154 -9.955 -10.706 1.00 0.00 C ATOM 69 O ILE A 8 -6.389 -10.909 -9.964 1.00 0.00 O ATOM 70 CB ILE A 8 -8.434 -9.629 -11.667 1.00 0.00 C ATOM 71 CG1 ILE A 8 -9.241 -9.370 -12.941 1.00 0.00 C ATOM 72 CG2 ILE A 8 -8.658 -8.514 -10.656 1.00 0.00 C ATOM 73 CD1 ILE A 8 -9.573 -10.629 -13.712 1.00 0.00 C ATOM 0 H ILE A 8 -7.396 -11.584 -12.921 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.601 -8.843 -12.488 1.00 0.00 H new ATOM 0 HB ILE A 8 -8.775 -10.566 -11.227 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -10.168 -8.860 -12.677 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.679 -8.696 -13.587 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -9.722 -8.435 -10.431 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -8.109 -8.737 -9.741 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -8.304 -7.570 -11.071 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -10.146 -10.370 -14.602 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.650 -11.129 -14.007 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -10.162 -11.296 -13.083 1.00 0.00 H new ATOM 85 N LYS A 9 -5.223 -9.045 -10.439 1.00 0.00 N ATOM 86 CA LYS A 9 -4.407 -9.116 -9.233 1.00 0.00 C ATOM 87 C LYS A 9 -4.147 -7.723 -8.669 1.00 0.00 C ATOM 88 O LYS A 9 -3.682 -6.833 -9.380 1.00 0.00 O ATOM 89 CB LYS A 9 -3.077 -9.812 -9.532 1.00 0.00 C ATOM 90 CG LYS A 9 -2.268 -9.135 -10.624 1.00 0.00 C ATOM 91 CD LYS A 9 -0.927 -9.820 -10.831 1.00 0.00 C ATOM 92 CE LYS A 9 -0.244 -9.335 -12.100 1.00 0.00 C ATOM 93 NZ LYS A 9 0.067 -7.880 -12.042 1.00 0.00 N ATOM 0 H LYS A 9 -5.015 -8.249 -11.042 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.954 -9.695 -8.489 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.482 -9.847 -8.619 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.274 -10.844 -9.824 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.832 -9.148 -11.557 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.107 -8.089 -10.363 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.283 -9.627 -9.973 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.073 -10.899 -10.884 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.677 -9.897 -12.254 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.887 -9.535 -12.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.607 -7.606 -12.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.819 -7.337 -12.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.631 -7.679 -11.192 1.00 0.00 H new ATOM 107 N GLN A 10 -4.451 -7.542 -7.388 1.00 0.00 N ATOM 108 CA GLN A 10 -4.249 -6.257 -6.729 1.00 0.00 C ATOM 109 C GLN A 10 -3.010 -6.288 -5.840 1.00 0.00 C ATOM 110 O GLN A 10 -3.024 -5.779 -4.719 1.00 0.00 O ATOM 111 CB GLN A 10 -5.478 -5.887 -5.898 1.00 0.00 C ATOM 112 CG GLN A 10 -6.685 -5.497 -6.736 1.00 0.00 C ATOM 113 CD GLN A 10 -6.941 -6.464 -7.875 1.00 0.00 C ATOM 114 OE1 GLN A 10 -6.643 -6.171 -9.033 1.00 0.00 O ATOM 115 NE2 GLN A 10 -7.497 -7.626 -7.552 1.00 0.00 N ATOM 0 H GLN A 10 -4.838 -8.269 -6.786 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.100 -5.502 -7.501 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.745 -6.732 -5.263 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.223 -5.059 -5.236 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.567 -5.452 -6.097 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -6.534 -4.496 -7.141 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.728 -7.828 -6.579 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.693 -8.317 -8.277 1.00 0.00 H new ATOM 124 N HIS A 11 -1.939 -6.890 -6.348 1.00 0.00 N ATOM 125 CA HIS A 11 -0.691 -6.988 -5.600 1.00 0.00 C ATOM 126 C HIS A 11 0.241 -5.830 -5.943 1.00 0.00 C ATOM 127 O HIS A 11 0.778 -5.758 -7.049 1.00 0.00 O ATOM 128 CB HIS A 11 0.002 -8.320 -5.894 1.00 0.00 C ATOM 129 CG HIS A 11 -0.941 -9.481 -5.972 1.00 0.00 C ATOM 130 ND1 HIS A 11 -2.007 -9.643 -5.113 1.00 0.00 N ATOM 131 CD2 HIS A 11 -0.974 -10.539 -6.815 1.00 0.00 C ATOM 132 CE1 HIS A 11 -2.655 -10.753 -5.423 1.00 0.00 C ATOM 133 NE2 HIS A 11 -2.048 -11.315 -6.453 1.00 0.00 N ATOM 0 H HIS A 11 -1.911 -7.317 -7.274 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.929 -6.937 -4.537 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.543 -8.238 -6.836 1.00 0.00 H new ATOM 0 HB3 HIS A 11 0.742 -8.515 -5.117 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.284 -10.737 -7.622 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.531 -11.135 -4.920 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.331 -12.184 -6.906 1.00 0.00 H new ATOM 141 N CYS A 12 0.428 -4.925 -4.988 1.00 0.00 N ATOM 142 CA CYS A 12 1.294 -3.769 -5.188 1.00 0.00 C ATOM 143 C CYS A 12 2.563 -4.163 -5.937 1.00 0.00 C ATOM 144 O CYS A 12 3.322 -5.021 -5.484 1.00 0.00 O ATOM 145 CB CYS A 12 1.657 -3.138 -3.843 1.00 0.00 C ATOM 146 SG CYS A 12 2.079 -1.369 -3.941 1.00 0.00 S ATOM 0 H CYS A 12 -0.009 -4.970 -4.067 1.00 0.00 H new ATOM 0 HA CYS A 12 0.751 -3.039 -5.789 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.819 -3.263 -3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.502 -3.679 -3.416 1.00 0.00 H new ATOM 151 N ARG A 13 2.787 -3.532 -7.085 1.00 0.00 N ATOM 152 CA ARG A 13 3.964 -3.817 -7.897 1.00 0.00 C ATOM 153 C ARG A 13 5.168 -3.015 -7.410 1.00 0.00 C ATOM 154 O ARG A 13 6.110 -2.771 -8.164 1.00 0.00 O ATOM 155 CB ARG A 13 3.685 -3.497 -9.367 1.00 0.00 C ATOM 156 CG ARG A 13 2.736 -4.479 -10.034 1.00 0.00 C ATOM 157 CD ARG A 13 2.343 -4.014 -11.427 1.00 0.00 C ATOM 158 NE ARG A 13 3.379 -4.305 -12.414 1.00 0.00 N ATOM 159 CZ ARG A 13 4.431 -3.523 -12.629 1.00 0.00 C ATOM 160 NH1 ARG A 13 4.585 -2.407 -11.929 1.00 0.00 N ATOM 161 NH2 ARG A 13 5.331 -3.856 -13.545 1.00 0.00 N ATOM 0 H ARG A 13 2.169 -2.820 -7.474 1.00 0.00 H new ATOM 0 HA ARG A 13 4.193 -4.878 -7.800 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.265 -2.494 -9.438 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.628 -3.488 -9.913 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.209 -5.459 -10.096 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.842 -4.595 -9.422 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.414 -4.501 -11.723 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.150 -2.941 -11.410 1.00 0.00 H new ATOM 0 HE ARG A 13 3.290 -5.156 -12.969 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.895 -2.148 -11.224 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.394 -1.808 -12.096 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.216 -4.713 -14.085 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.138 -3.255 -13.709 1.00 0.00 H new ATOM 175 N PHE A 14 5.129 -2.607 -6.146 1.00 0.00 N ATOM 176 CA PHE A 14 6.215 -1.832 -5.559 1.00 0.00 C ATOM 177 C PHE A 14 6.761 -2.518 -4.311 1.00 0.00 C ATOM 178 O PHE A 14 7.952 -2.819 -4.224 1.00 0.00 O ATOM 179 CB PHE A 14 5.733 -0.422 -5.210 1.00 0.00 C ATOM 180 CG PHE A 14 5.318 0.383 -6.408 1.00 0.00 C ATOM 181 CD1 PHE A 14 4.083 0.178 -7.003 1.00 0.00 C ATOM 182 CD2 PHE A 14 6.162 1.345 -6.939 1.00 0.00 C ATOM 183 CE1 PHE A 14 3.698 0.917 -8.105 1.00 0.00 C ATOM 184 CE2 PHE A 14 5.781 2.088 -8.041 1.00 0.00 C ATOM 185 CZ PHE A 14 4.548 1.873 -8.625 1.00 0.00 C ATOM 0 H PHE A 14 4.357 -2.800 -5.509 1.00 0.00 H new ATOM 0 HA PHE A 14 7.017 -1.763 -6.294 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.891 -0.494 -4.522 1.00 0.00 H new ATOM 0 HB3 PHE A 14 6.529 0.106 -4.685 1.00 0.00 H new ATOM 0 HD1 PHE A 14 3.414 -0.568 -6.600 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.128 1.516 -6.487 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.733 0.747 -8.559 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.447 2.836 -8.445 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.249 2.451 -9.487 1.00 0.00 H new ATOM 195 N CYS A 15 5.881 -2.764 -3.345 1.00 0.00 N ATOM 196 CA CYS A 15 6.273 -3.414 -2.100 1.00 0.00 C ATOM 197 C CYS A 15 5.927 -4.900 -2.131 1.00 0.00 C ATOM 198 O CYS A 15 6.302 -5.654 -1.233 1.00 0.00 O ATOM 199 CB CYS A 15 5.582 -2.743 -0.911 1.00 0.00 C ATOM 200 SG CYS A 15 3.766 -2.690 -1.038 1.00 0.00 S ATOM 0 H CYS A 15 4.892 -2.523 -3.401 1.00 0.00 H new ATOM 0 HA CYS A 15 7.353 -3.312 -1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.856 -3.273 0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.958 -1.725 -0.813 1.00 0.00 H new ATOM 205 N LYS A 16 5.210 -5.313 -3.170 1.00 0.00 N ATOM 206 CA LYS A 16 4.814 -6.709 -3.320 1.00 0.00 C ATOM 207 C LYS A 16 3.921 -7.148 -2.164 1.00 0.00 C ATOM 208 O LYS A 16 4.130 -8.207 -1.572 1.00 0.00 O ATOM 209 CB LYS A 16 6.052 -7.606 -3.392 1.00 0.00 C ATOM 210 CG LYS A 16 6.724 -7.608 -4.754 1.00 0.00 C ATOM 211 CD LYS A 16 7.633 -6.403 -4.929 1.00 0.00 C ATOM 212 CE LYS A 16 8.773 -6.699 -5.891 1.00 0.00 C ATOM 213 NZ LYS A 16 9.602 -5.491 -6.157 1.00 0.00 N ATOM 0 H LYS A 16 4.891 -4.701 -3.921 1.00 0.00 H new ATOM 0 HA LYS A 16 4.250 -6.804 -4.248 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.772 -7.278 -2.642 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.766 -8.626 -3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.304 -8.523 -4.873 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.964 -7.608 -5.536 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.052 -5.559 -5.301 1.00 0.00 H new ATOM 0 HD3 LYS A 16 8.039 -6.109 -3.961 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.402 -7.487 -5.477 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.367 -7.075 -6.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.368 -5.734 -6.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.008 -4.747 -6.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.010 -5.147 -5.265 1.00 0.00 H new ATOM 227 N LYS A 17 2.923 -6.329 -1.849 1.00 0.00 N ATOM 228 CA LYS A 17 1.995 -6.634 -0.767 1.00 0.00 C ATOM 229 C LYS A 17 0.669 -7.149 -1.316 1.00 0.00 C ATOM 230 O LYS A 17 0.466 -7.203 -2.529 1.00 0.00 O ATOM 231 CB LYS A 17 1.755 -5.391 0.092 1.00 0.00 C ATOM 232 CG LYS A 17 2.801 -5.188 1.175 1.00 0.00 C ATOM 233 CD LYS A 17 2.423 -4.053 2.111 1.00 0.00 C ATOM 234 CE LYS A 17 1.571 -4.547 3.271 1.00 0.00 C ATOM 235 NZ LYS A 17 0.903 -3.425 3.985 1.00 0.00 N ATOM 0 H LYS A 17 2.736 -5.448 -2.328 1.00 0.00 H new ATOM 0 HA LYS A 17 2.440 -7.415 -0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.737 -4.512 -0.553 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.772 -5.466 0.557 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.917 -6.109 1.747 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.766 -4.975 0.715 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.327 -3.582 2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.877 -3.289 1.557 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.817 -5.240 2.898 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.196 -5.102 3.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.332 -3.803 4.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.623 -2.776 4.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.286 -2.911 3.324 1.00 0.00 H new ATOM 249 N LYS A 18 -0.233 -7.526 -0.416 1.00 0.00 N ATOM 250 CA LYS A 18 -1.542 -8.034 -0.809 1.00 0.00 C ATOM 251 C LYS A 18 -2.653 -7.106 -0.328 1.00 0.00 C ATOM 252 O LYS A 18 -2.626 -6.626 0.806 1.00 0.00 O ATOM 253 CB LYS A 18 -1.757 -9.440 -0.244 1.00 0.00 C ATOM 254 CG LYS A 18 -0.996 -10.520 -0.994 1.00 0.00 C ATOM 255 CD LYS A 18 -1.817 -11.086 -2.141 1.00 0.00 C ATOM 256 CE LYS A 18 -2.919 -12.006 -1.637 1.00 0.00 C ATOM 257 NZ LYS A 18 -3.859 -12.394 -2.725 1.00 0.00 N ATOM 0 H LYS A 18 -0.081 -7.489 0.592 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.575 -8.077 -1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.452 -9.453 0.802 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.821 -9.674 -0.269 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.064 -10.108 -1.381 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.728 -11.322 -0.306 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.257 -10.269 -2.713 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.165 -11.635 -2.820 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.474 -12.902 -1.205 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.472 -11.508 -0.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.595 -13.021 -2.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.303 -11.541 -3.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.337 -12.892 -3.474 1.00 0.00 H new ATOM 271 N TYR A 19 -3.628 -6.860 -1.195 1.00 0.00 N ATOM 272 CA TYR A 19 -4.748 -5.989 -0.858 1.00 0.00 C ATOM 273 C TYR A 19 -6.074 -6.623 -1.267 1.00 0.00 C ATOM 274 O TYR A 19 -6.101 -7.627 -1.979 1.00 0.00 O ATOM 275 CB TYR A 19 -4.587 -4.630 -1.541 1.00 0.00 C ATOM 276 CG TYR A 19 -3.699 -3.671 -0.781 1.00 0.00 C ATOM 277 CD1 TYR A 19 -2.360 -3.962 -0.558 1.00 0.00 C ATOM 278 CD2 TYR A 19 -4.201 -2.472 -0.287 1.00 0.00 C ATOM 279 CE1 TYR A 19 -1.545 -3.089 0.137 1.00 0.00 C ATOM 280 CE2 TYR A 19 -3.393 -1.593 0.408 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.066 -1.906 0.618 1.00 0.00 C ATOM 282 OH TYR A 19 -1.258 -1.033 1.309 1.00 0.00 O ATOM 0 H TYR A 19 -3.666 -7.251 -2.136 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.753 -5.847 0.223 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.174 -4.781 -2.539 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.571 -4.178 -1.668 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.948 -4.887 -0.934 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.240 -2.224 -0.449 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.506 -3.332 0.303 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.798 -0.666 0.785 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.319 -1.275 1.168 1.00 0.00 H new ATOM 292 N SER A 20 -7.172 -6.028 -0.812 1.00 0.00 N ATOM 293 CA SER A 20 -8.502 -6.536 -1.128 1.00 0.00 C ATOM 294 C SER A 20 -9.140 -5.726 -2.252 1.00 0.00 C ATOM 295 O SER A 20 -9.482 -6.266 -3.305 1.00 0.00 O ATOM 296 CB SER A 20 -9.394 -6.495 0.114 1.00 0.00 C ATOM 297 OG SER A 20 -9.410 -5.200 0.689 1.00 0.00 O ATOM 0 H SER A 20 -7.167 -5.195 -0.224 1.00 0.00 H new ATOM 0 HA SER A 20 -8.400 -7.569 -1.461 1.00 0.00 H new ATOM 0 HB2 SER A 20 -10.409 -6.790 -0.154 1.00 0.00 H new ATOM 0 HB3 SER A 20 -9.035 -7.217 0.847 1.00 0.00 H new ATOM 0 HG SER A 20 -9.989 -5.200 1.480 1.00 0.00 H new ATOM 303 N ASP A 21 -9.297 -4.427 -2.022 1.00 0.00 N ATOM 304 CA ASP A 21 -9.893 -3.540 -3.015 1.00 0.00 C ATOM 305 C ASP A 21 -8.831 -2.654 -3.658 1.00 0.00 C ATOM 306 O ASP A 21 -7.944 -2.137 -2.979 1.00 0.00 O ATOM 307 CB ASP A 21 -10.977 -2.674 -2.372 1.00 0.00 C ATOM 308 CG ASP A 21 -12.313 -3.385 -2.291 1.00 0.00 C ATOM 309 OD1 ASP A 21 -12.326 -4.632 -2.354 1.00 0.00 O ATOM 310 OD2 ASP A 21 -13.347 -2.695 -2.166 1.00 0.00 O ATOM 0 H ASP A 21 -9.020 -3.964 -1.156 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.346 -4.156 -3.792 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -10.661 -2.386 -1.370 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -11.092 -1.755 -2.946 1.00 0.00 H new ATOM 315 N VAL A 22 -8.927 -2.483 -4.973 1.00 0.00 N ATOM 316 CA VAL A 22 -7.975 -1.659 -5.708 1.00 0.00 C ATOM 317 C VAL A 22 -8.024 -0.210 -5.238 1.00 0.00 C ATOM 318 O VAL A 22 -6.991 0.445 -5.097 1.00 0.00 O ATOM 319 CB VAL A 22 -8.247 -1.704 -7.224 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.388 -0.768 -7.590 1.00 0.00 C ATOM 321 CG2 VAL A 22 -6.988 -1.354 -8.001 1.00 0.00 C ATOM 0 H VAL A 22 -9.654 -2.904 -5.551 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.984 -2.069 -5.511 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.542 -2.718 -7.493 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.565 -0.813 -8.665 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.291 -1.071 -7.060 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.127 0.252 -7.308 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.198 -1.391 -9.070 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.660 -0.350 -7.730 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.202 -2.070 -7.761 1.00 0.00 H new ATOM 331 N LYS A 23 -9.233 0.287 -4.995 1.00 0.00 N ATOM 332 CA LYS A 23 -9.418 1.659 -4.537 1.00 0.00 C ATOM 333 C LYS A 23 -8.464 1.985 -3.393 1.00 0.00 C ATOM 334 O LYS A 23 -7.657 2.908 -3.489 1.00 0.00 O ATOM 335 CB LYS A 23 -10.865 1.877 -4.088 1.00 0.00 C ATOM 336 CG LYS A 23 -11.822 2.156 -5.233 1.00 0.00 C ATOM 337 CD LYS A 23 -12.258 0.873 -5.921 1.00 0.00 C ATOM 338 CE LYS A 23 -13.361 1.132 -6.935 1.00 0.00 C ATOM 339 NZ LYS A 23 -14.625 1.571 -6.281 1.00 0.00 N ATOM 0 H LYS A 23 -10.099 -0.240 -5.108 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.198 2.327 -5.370 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.206 0.994 -3.548 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.897 2.711 -3.387 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.698 2.683 -4.856 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -11.342 2.813 -5.958 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.403 0.418 -6.420 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.608 0.160 -5.175 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.033 1.895 -7.641 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.546 0.225 -7.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.417 1.461 -6.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.799 0.989 -5.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.543 2.570 -6.003 1.00 0.00 H new ATOM 353 N ASN A 24 -8.563 1.220 -2.310 1.00 0.00 N ATOM 354 CA ASN A 24 -7.707 1.428 -1.147 1.00 0.00 C ATOM 355 C ASN A 24 -6.239 1.233 -1.511 1.00 0.00 C ATOM 356 O ASN A 24 -5.373 1.992 -1.072 1.00 0.00 O ATOM 357 CB ASN A 24 -8.098 0.466 -0.023 1.00 0.00 C ATOM 358 CG ASN A 24 -9.318 0.938 0.744 1.00 0.00 C ATOM 359 OD1 ASN A 24 -9.920 1.958 0.408 1.00 0.00 O ATOM 360 ND2 ASN A 24 -9.688 0.196 1.781 1.00 0.00 N ATOM 0 H ASN A 24 -9.227 0.451 -2.214 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.844 2.453 -0.803 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.296 -0.519 -0.445 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.260 0.356 0.665 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.501 0.464 2.335 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.159 -0.642 2.023 1.00 0.00 H new ATOM 367 N LEU A 25 -5.964 0.212 -2.316 1.00 0.00 N ATOM 368 CA LEU A 25 -4.600 -0.082 -2.740 1.00 0.00 C ATOM 369 C LEU A 25 -3.932 1.158 -3.326 1.00 0.00 C ATOM 370 O LEU A 25 -2.841 1.544 -2.905 1.00 0.00 O ATOM 371 CB LEU A 25 -4.598 -1.212 -3.771 1.00 0.00 C ATOM 372 CG LEU A 25 -3.277 -1.450 -4.503 1.00 0.00 C ATOM 373 CD1 LEU A 25 -2.186 -1.849 -3.521 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.447 -2.516 -5.576 1.00 0.00 C ATOM 0 H LEU A 25 -6.668 -0.426 -2.688 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.033 -0.397 -1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.883 -2.136 -3.268 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.369 -1.002 -4.513 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.979 -0.520 -4.986 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.253 -2.014 -4.061 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.046 -1.053 -2.790 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.476 -2.766 -3.008 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.497 -2.673 -6.087 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.769 -3.449 -5.114 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.197 -2.190 -6.297 1.00 0.00 H new ATOM 386 N ILE A 26 -4.594 1.777 -4.297 1.00 0.00 N ATOM 387 CA ILE A 26 -4.066 2.975 -4.938 1.00 0.00 C ATOM 388 C ILE A 26 -3.575 3.981 -3.903 1.00 0.00 C ATOM 389 O ILE A 26 -2.438 4.449 -3.965 1.00 0.00 O ATOM 390 CB ILE A 26 -5.125 3.649 -5.830 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.500 2.731 -6.996 1.00 0.00 C ATOM 392 CG2 ILE A 26 -4.610 4.984 -6.346 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.908 2.947 -7.506 1.00 0.00 C ATOM 0 H ILE A 26 -5.497 1.469 -4.657 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.228 2.658 -5.559 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.019 3.832 -5.233 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.797 2.890 -7.814 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.392 1.693 -6.680 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.369 5.448 -6.975 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.387 5.638 -5.503 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.704 4.823 -6.930 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.105 2.263 -8.332 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.619 2.759 -6.702 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.016 3.975 -7.853 1.00 0.00 H new ATOM 405 N LYS A 27 -4.440 4.310 -2.949 1.00 0.00 N ATOM 406 CA LYS A 27 -4.095 5.258 -1.896 1.00 0.00 C ATOM 407 C LYS A 27 -2.728 4.936 -1.300 1.00 0.00 C ATOM 408 O LYS A 27 -1.871 5.812 -1.179 1.00 0.00 O ATOM 409 CB LYS A 27 -5.159 5.241 -0.797 1.00 0.00 C ATOM 410 CG LYS A 27 -4.832 6.145 0.380 1.00 0.00 C ATOM 411 CD LYS A 27 -5.362 7.553 0.166 1.00 0.00 C ATOM 412 CE LYS A 27 -4.992 8.469 1.322 1.00 0.00 C ATOM 413 NZ LYS A 27 -5.192 9.904 0.978 1.00 0.00 N ATOM 0 H LYS A 27 -5.386 3.934 -2.884 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.054 6.254 -2.338 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.115 5.545 -1.223 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.281 4.219 -0.437 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.262 5.728 1.291 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.752 6.180 0.524 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.960 7.957 -0.763 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.446 7.522 0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.596 8.217 2.193 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.951 8.303 1.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.929 10.496 1.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.596 10.152 0.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.191 10.068 0.739 1.00 0.00 H new ATOM 427 N HIS A 28 -2.530 3.675 -0.932 1.00 0.00 N ATOM 428 CA HIS A 28 -1.266 3.237 -0.351 1.00 0.00 C ATOM 429 C HIS A 28 -0.099 3.568 -1.276 1.00 0.00 C ATOM 430 O HIS A 28 0.941 4.052 -0.829 1.00 0.00 O ATOM 431 CB HIS A 28 -1.301 1.734 -0.073 1.00 0.00 C ATOM 432 CG HIS A 28 0.051 1.090 -0.088 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.876 1.047 1.017 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.722 0.461 -1.081 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.995 0.419 0.703 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.927 0.053 -0.564 1.00 0.00 N ATOM 0 H HIS A 28 -3.229 2.938 -1.026 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.124 3.769 0.589 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.765 1.563 0.899 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.933 1.250 -0.817 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.656 1.439 1.933 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.374 0.308 -2.092 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.825 0.236 1.370 1.00 0.00 H new ATOM 444 N ILE A 29 -0.279 3.304 -2.565 1.00 0.00 N ATOM 445 CA ILE A 29 0.759 3.575 -3.552 1.00 0.00 C ATOM 446 C ILE A 29 1.214 5.029 -3.487 1.00 0.00 C ATOM 447 O ILE A 29 2.390 5.312 -3.261 1.00 0.00 O ATOM 448 CB ILE A 29 0.272 3.265 -4.980 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.219 1.753 -5.208 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.180 3.928 -6.005 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.674 1.346 -6.358 1.00 0.00 C ATOM 0 H ILE A 29 -1.134 2.903 -2.951 1.00 0.00 H new ATOM 0 HA ILE A 29 1.599 2.923 -3.313 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.734 3.667 -5.100 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.228 1.386 -5.395 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.132 1.269 -4.297 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.823 3.700 -7.009 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.172 5.007 -5.854 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.197 3.553 -5.887 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.663 0.261 -6.461 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.693 1.682 -6.164 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.311 1.801 -7.279 1.00 0.00 H new ATOM 463 N ARG A 30 0.274 5.947 -3.684 1.00 0.00 N ATOM 464 CA ARG A 30 0.578 7.372 -3.647 1.00 0.00 C ATOM 465 C ARG A 30 1.088 7.783 -2.269 1.00 0.00 C ATOM 466 O ARG A 30 1.693 8.844 -2.111 1.00 0.00 O ATOM 467 CB ARG A 30 -0.664 8.190 -4.008 1.00 0.00 C ATOM 468 CG ARG A 30 -1.086 8.048 -5.461 1.00 0.00 C ATOM 469 CD ARG A 30 -2.415 8.738 -5.725 1.00 0.00 C ATOM 470 NE ARG A 30 -3.517 8.089 -5.021 1.00 0.00 N ATOM 471 CZ ARG A 30 -4.795 8.250 -5.348 1.00 0.00 C ATOM 472 NH1 ARG A 30 -5.128 9.034 -6.364 1.00 0.00 N ATOM 473 NH2 ARG A 30 -5.741 7.625 -4.659 1.00 0.00 N ATOM 0 H ARG A 30 -0.705 5.729 -3.871 1.00 0.00 H new ATOM 0 HA ARG A 30 1.361 7.570 -4.379 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.490 7.882 -3.367 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.470 9.241 -3.796 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.319 8.474 -6.107 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.166 6.991 -5.716 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.350 9.781 -5.414 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.618 8.737 -6.796 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.294 7.478 -4.235 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.403 9.515 -6.896 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.109 9.156 -6.613 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.488 7.020 -3.878 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.722 7.749 -4.911 1.00 0.00 H new ATOM 487 N ASP A 31 0.839 6.938 -1.275 1.00 0.00 N ATOM 488 CA ASP A 31 1.273 7.212 0.089 1.00 0.00 C ATOM 489 C ASP A 31 2.751 6.879 0.267 1.00 0.00 C ATOM 490 O ASP A 31 3.548 7.732 0.658 1.00 0.00 O ATOM 491 CB ASP A 31 0.434 6.411 1.086 1.00 0.00 C ATOM 492 CG ASP A 31 -0.797 7.168 1.546 1.00 0.00 C ATOM 493 OD1 ASP A 31 -1.807 7.158 0.812 1.00 0.00 O ATOM 494 OD2 ASP A 31 -0.749 7.770 2.639 1.00 0.00 O ATOM 0 H ASP A 31 0.338 6.057 -1.389 1.00 0.00 H new ATOM 0 HA ASP A 31 1.133 8.276 0.281 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.128 5.471 0.627 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.046 6.159 1.952 1.00 0.00 H new ATOM 499 N MET A 32 3.110 5.632 -0.022 1.00 0.00 N ATOM 500 CA MET A 32 4.493 5.186 0.105 1.00 0.00 C ATOM 501 C MET A 32 5.209 5.245 -1.240 1.00 0.00 C ATOM 502 O MET A 32 6.314 5.779 -1.344 1.00 0.00 O ATOM 503 CB MET A 32 4.543 3.762 0.661 1.00 0.00 C ATOM 504 CG MET A 32 4.233 3.679 2.147 1.00 0.00 C ATOM 505 SD MET A 32 5.634 4.156 3.177 1.00 0.00 S ATOM 506 CE MET A 32 6.620 2.662 3.121 1.00 0.00 C ATOM 0 H MET A 32 2.463 4.913 -0.345 1.00 0.00 H new ATOM 0 HA MET A 32 5.003 5.856 0.797 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.832 3.142 0.115 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.534 3.345 0.481 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.384 4.324 2.374 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.935 2.661 2.396 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.778 2.292 4.134 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.100 1.904 2.535 1.00 0.00 H new ATOM 0 HE3 MET A 32 7.584 2.879 2.660 1.00 0.00 H new ATOM 516 N HIS A 33 4.574 4.691 -2.268 1.00 0.00 N ATOM 517 CA HIS A 33 5.151 4.681 -3.608 1.00 0.00 C ATOM 518 C HIS A 33 4.586 5.818 -4.452 1.00 0.00 C ATOM 519 O HIS A 33 3.989 5.587 -5.504 1.00 0.00 O ATOM 520 CB HIS A 33 4.882 3.340 -4.292 1.00 0.00 C ATOM 521 CG HIS A 33 4.885 2.176 -3.349 1.00 0.00 C ATOM 522 ND1 HIS A 33 5.945 1.883 -2.517 1.00 0.00 N ATOM 523 CD2 HIS A 33 3.948 1.229 -3.109 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.660 0.807 -1.807 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.454 0.390 -2.147 1.00 0.00 N ATOM 0 H HIS A 33 3.660 4.243 -2.199 1.00 0.00 H new ATOM 0 HA HIS A 33 6.228 4.823 -3.514 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.917 3.386 -4.797 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.637 3.176 -5.061 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.814 2.415 -2.459 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.982 1.148 -3.586 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.304 0.346 -1.073 1.00 0.00 H new ATOM 533 N ASP A 34 4.776 7.047 -3.984 1.00 0.00 N ATOM 534 CA ASP A 34 4.285 8.221 -4.697 1.00 0.00 C ATOM 535 C ASP A 34 4.950 8.345 -6.064 1.00 0.00 C ATOM 536 O ASP A 34 6.129 8.036 -6.238 1.00 0.00 O ATOM 537 CB ASP A 34 4.539 9.486 -3.875 1.00 0.00 C ATOM 538 CG ASP A 34 6.017 9.760 -3.678 1.00 0.00 C ATOM 539 OD1 ASP A 34 6.591 9.243 -2.696 1.00 0.00 O ATOM 540 OD2 ASP A 34 6.601 10.491 -4.505 1.00 0.00 O ATOM 0 H ASP A 34 5.266 7.256 -3.114 1.00 0.00 H new ATOM 0 HA ASP A 34 3.212 8.103 -4.845 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.077 10.339 -4.373 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.058 9.387 -2.902 1.00 0.00 H new ATOM 545 N PRO A 35 4.177 8.807 -7.058 1.00 0.00 N ATOM 546 CA PRO A 35 4.671 8.981 -8.428 1.00 0.00 C ATOM 547 C PRO A 35 5.671 10.126 -8.542 1.00 0.00 C ATOM 548 O PRO A 35 5.706 11.018 -7.694 1.00 0.00 O ATOM 549 CB PRO A 35 3.402 9.298 -9.224 1.00 0.00 C ATOM 550 CG PRO A 35 2.464 9.883 -8.225 1.00 0.00 C ATOM 551 CD PRO A 35 2.763 9.194 -6.923 1.00 0.00 C ATOM 0 HA PRO A 35 5.206 8.100 -8.784 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.607 9.999 -10.033 1.00 0.00 H new ATOM 0 HB3 PRO A 35 2.986 8.399 -9.679 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.608 10.960 -8.139 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.428 9.723 -8.522 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.608 9.858 -6.072 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.122 8.326 -6.771 1.00 0.00 H new ATOM 559 N GLN A 36 6.482 10.095 -9.595 1.00 0.00 N ATOM 560 CA GLN A 36 7.483 11.131 -9.818 1.00 0.00 C ATOM 561 C GLN A 36 6.823 12.455 -10.189 1.00 0.00 C ATOM 562 O GLN A 36 7.128 13.496 -9.607 1.00 0.00 O ATOM 563 CB GLN A 36 8.452 10.704 -10.923 1.00 0.00 C ATOM 564 CG GLN A 36 9.516 9.725 -10.453 1.00 0.00 C ATOM 565 CD GLN A 36 10.491 9.352 -11.552 1.00 0.00 C ATOM 566 OE1 GLN A 36 10.633 8.179 -11.900 1.00 0.00 O ATOM 567 NE2 GLN A 36 11.169 10.350 -12.107 1.00 0.00 N ATOM 0 H GLN A 36 6.465 9.364 -10.306 1.00 0.00 H new ATOM 0 HA GLN A 36 8.038 11.270 -8.890 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.886 10.250 -11.736 1.00 0.00 H new ATOM 0 HB3 GLN A 36 8.939 11.590 -11.330 1.00 0.00 H new ATOM 0 HG2 GLN A 36 10.064 10.163 -9.619 1.00 0.00 H new ATOM 0 HG3 GLN A 36 9.034 8.822 -10.078 1.00 0.00 H new ATOM 0 HE21 GLN A 36 11.020 11.307 -11.788 1.00 0.00 H new ATOM 0 HE22 GLN A 36 11.839 10.159 -12.852 1.00 0.00 H new ATOM 576 N ASP A 37 5.918 12.408 -11.160 1.00 0.00 N ATOM 577 CA ASP A 37 5.214 13.604 -11.608 1.00 0.00 C ATOM 578 C ASP A 37 4.667 14.389 -10.420 1.00 0.00 C ATOM 579 O ASP A 37 5.006 15.561 -10.266 1.00 0.00 O ATOM 580 CB ASP A 37 4.073 13.226 -12.555 1.00 0.00 C ATOM 581 CG ASP A 37 3.290 14.434 -13.029 1.00 0.00 C ATOM 582 OD1 ASP A 37 3.915 15.485 -13.279 1.00 0.00 O ATOM 583 OD2 ASP A 37 2.051 14.328 -13.149 1.00 0.00 O ATOM 0 H ASP A 37 5.654 11.554 -11.652 1.00 0.00 H new ATOM 0 HA ASP A 37 5.924 14.235 -12.142 1.00 0.00 H new ATOM 0 HB2 ASP A 37 4.480 12.699 -13.418 1.00 0.00 H new ATOM 0 HB3 ASP A 37 3.399 12.535 -12.049 1.00 0.00 H new TER 588 ASP A 37 HETATM 589 ZN ZN A 181 2.958 -0.854 -1.919 1.00 0.00 ZN