USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=7 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -55:sc= 0.104 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+ 145:sc= -1.26 (180deg=-2.89!) USER MOD Single : A 10 GLN : amide:sc= -0.698 K(o=-0.7,f=-2.6!) USER MOD Single : A 11 HIS : no HD1:sc= -0.0115 X(o=-0.012,f=-0.41) 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 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot -1:sc= -0.946 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -1.56 K(o=-1.6,f=0.4) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.834 K(o=-0.83,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.445 -25.286 6.097 1.00 0.00 N ATOM 2 CA GLY A 1 -13.768 -23.936 5.674 1.00 0.00 C ATOM 3 C GLY A 1 -13.298 -22.890 6.665 1.00 0.00 C ATOM 4 O GLY A 1 -14.109 -22.174 7.253 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.787 -25.964 5.386 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.414 -25.381 6.198 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.902 -25.482 7.010 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.311 -23.744 4.703 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.846 -23.848 5.542 1.00 0.00 H new ATOM 8 N SER A 2 -11.985 -22.801 6.852 1.00 0.00 N ATOM 9 CA SER A 2 -11.409 -21.838 7.783 1.00 0.00 C ATOM 10 C SER A 2 -10.313 -21.019 7.108 1.00 0.00 C ATOM 11 O SER A 2 -9.487 -21.555 6.370 1.00 0.00 O ATOM 12 CB SER A 2 -10.842 -22.558 9.008 1.00 0.00 C ATOM 13 OG SER A 2 -10.755 -21.682 10.119 1.00 0.00 O ATOM 0 H SER A 2 -11.300 -23.384 6.371 1.00 0.00 H new ATOM 0 HA SER A 2 -12.201 -21.160 8.103 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.476 -23.408 9.260 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.854 -22.955 8.776 1.00 0.00 H new ATOM 0 HG SER A 2 -10.391 -22.166 10.890 1.00 0.00 H new ATOM 19 N SER A 3 -10.314 -19.715 7.367 1.00 0.00 N ATOM 20 CA SER A 3 -9.323 -18.819 6.782 1.00 0.00 C ATOM 21 C SER A 3 -9.210 -19.042 5.277 1.00 0.00 C ATOM 22 O SER A 3 -8.112 -19.063 4.722 1.00 0.00 O ATOM 23 CB SER A 3 -7.960 -19.031 7.444 1.00 0.00 C ATOM 24 OG SER A 3 -7.087 -17.948 7.172 1.00 0.00 O ATOM 0 H SER A 3 -10.990 -19.256 7.978 1.00 0.00 H new ATOM 0 HA SER A 3 -9.649 -17.793 6.956 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.088 -19.137 8.521 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.517 -19.959 7.083 1.00 0.00 H new ATOM 0 HG SER A 3 -7.022 -17.816 6.203 1.00 0.00 H new ATOM 30 N GLY A 4 -10.355 -19.208 4.622 1.00 0.00 N ATOM 31 CA GLY A 4 -10.364 -19.428 3.188 1.00 0.00 C ATOM 32 C GLY A 4 -11.292 -18.474 2.461 1.00 0.00 C ATOM 33 O GLY A 4 -12.307 -18.889 1.903 1.00 0.00 O ATOM 0 H GLY A 4 -11.276 -19.194 5.059 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.352 -19.313 2.799 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.669 -20.454 2.983 1.00 0.00 H new ATOM 37 N SER A 5 -10.944 -17.191 2.470 1.00 0.00 N ATOM 38 CA SER A 5 -11.756 -16.175 1.811 1.00 0.00 C ATOM 39 C SER A 5 -11.332 -15.999 0.356 1.00 0.00 C ATOM 40 O SER A 5 -10.179 -16.243 0.000 1.00 0.00 O ATOM 41 CB SER A 5 -11.641 -14.841 2.552 1.00 0.00 C ATOM 42 OG SER A 5 -11.927 -14.998 3.931 1.00 0.00 O ATOM 0 H SER A 5 -10.106 -16.831 2.926 1.00 0.00 H new ATOM 0 HA SER A 5 -12.794 -16.506 1.831 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.635 -14.439 2.429 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.329 -14.118 2.115 1.00 0.00 H new ATOM 0 HG SER A 5 -11.845 -14.132 4.383 1.00 0.00 H new ATOM 48 N SER A 6 -12.273 -15.574 -0.481 1.00 0.00 N ATOM 49 CA SER A 6 -11.999 -15.369 -1.899 1.00 0.00 C ATOM 50 C SER A 6 -11.508 -13.948 -2.157 1.00 0.00 C ATOM 51 O SER A 6 -12.275 -13.080 -2.570 1.00 0.00 O ATOM 52 CB SER A 6 -13.255 -15.645 -2.727 1.00 0.00 C ATOM 53 OG SER A 6 -13.047 -15.323 -4.091 1.00 0.00 O ATOM 0 H SER A 6 -13.232 -15.365 -0.202 1.00 0.00 H new ATOM 0 HA SER A 6 -11.215 -16.065 -2.197 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.531 -16.696 -2.636 1.00 0.00 H new ATOM 0 HB3 SER A 6 -14.088 -15.062 -2.335 1.00 0.00 H new ATOM 0 HG SER A 6 -13.864 -15.510 -4.599 1.00 0.00 H new ATOM 59 N GLY A 7 -10.221 -13.720 -1.911 1.00 0.00 N ATOM 60 CA GLY A 7 -9.648 -12.403 -2.122 1.00 0.00 C ATOM 61 C GLY A 7 -8.248 -12.466 -2.698 1.00 0.00 C ATOM 62 O GLY A 7 -7.998 -13.193 -3.660 1.00 0.00 O ATOM 0 H GLY A 7 -9.566 -14.423 -1.570 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.289 -11.835 -2.796 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.624 -11.865 -1.175 1.00 0.00 H new ATOM 66 N ILE A 8 -7.333 -11.702 -2.111 1.00 0.00 N ATOM 67 CA ILE A 8 -5.951 -11.674 -2.573 1.00 0.00 C ATOM 68 C ILE A 8 -5.881 -11.500 -4.087 1.00 0.00 C ATOM 69 O ILE A 8 -5.200 -12.256 -4.779 1.00 0.00 O ATOM 70 CB ILE A 8 -5.200 -12.959 -2.181 1.00 0.00 C ATOM 71 CG1 ILE A 8 -5.554 -13.366 -0.749 1.00 0.00 C ATOM 72 CG2 ILE A 8 -3.698 -12.760 -2.324 1.00 0.00 C ATOM 73 CD1 ILE A 8 -5.219 -14.806 -0.429 1.00 0.00 C ATOM 0 H ILE A 8 -7.524 -11.094 -1.314 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.474 -10.822 -2.089 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.507 -13.760 -2.853 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.024 -12.715 -0.054 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.620 -13.205 -0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.181 -13.678 -2.043 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.461 -12.512 -3.359 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.375 -11.948 -1.673 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.497 -15.024 0.602 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.769 -15.465 -1.100 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.149 -14.968 -0.558 1.00 0.00 H new ATOM 85 N LYS A 9 -6.588 -10.496 -4.595 1.00 0.00 N ATOM 86 CA LYS A 9 -6.605 -10.219 -6.026 1.00 0.00 C ATOM 87 C LYS A 9 -5.776 -8.981 -6.350 1.00 0.00 C ATOM 88 O LYS A 9 -4.998 -8.976 -7.304 1.00 0.00 O ATOM 89 CB LYS A 9 -8.043 -10.024 -6.512 1.00 0.00 C ATOM 90 CG LYS A 9 -8.925 -11.244 -6.306 1.00 0.00 C ATOM 91 CD LYS A 9 -8.781 -12.235 -7.448 1.00 0.00 C ATOM 92 CE LYS A 9 -9.644 -11.844 -8.638 1.00 0.00 C ATOM 93 NZ LYS A 9 -9.010 -10.773 -9.455 1.00 0.00 N ATOM 0 H LYS A 9 -7.157 -9.860 -4.036 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.167 -11.074 -6.541 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.483 -9.175 -5.988 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.028 -9.771 -7.572 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.662 -11.730 -5.366 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.966 -10.932 -6.223 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.737 -12.287 -7.756 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.062 -13.231 -7.105 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.821 -12.720 -9.262 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.617 -11.503 -8.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.235 -10.923 -10.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.373 -9.846 -9.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.979 -10.801 -9.323 1.00 0.00 H new ATOM 107 N GLN A 10 -5.947 -7.933 -5.550 1.00 0.00 N ATOM 108 CA GLN A 10 -5.213 -6.690 -5.753 1.00 0.00 C ATOM 109 C GLN A 10 -4.006 -6.613 -4.824 1.00 0.00 C ATOM 110 O GLN A 10 -4.152 -6.555 -3.602 1.00 0.00 O ATOM 111 CB GLN A 10 -6.130 -5.488 -5.518 1.00 0.00 C ATOM 112 CG GLN A 10 -7.118 -5.247 -6.647 1.00 0.00 C ATOM 113 CD GLN A 10 -6.435 -4.976 -7.973 1.00 0.00 C ATOM 114 OE1 GLN A 10 -5.222 -4.773 -8.029 1.00 0.00 O ATOM 115 NE2 GLN A 10 -7.212 -4.972 -9.050 1.00 0.00 N ATOM 0 H GLN A 10 -6.587 -7.920 -4.756 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.857 -6.671 -6.783 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.681 -5.638 -4.590 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.518 -4.596 -5.385 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.767 -6.117 -6.748 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -7.756 -4.401 -6.392 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -8.213 -5.145 -8.957 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.808 -4.796 -9.970 1.00 0.00 H new ATOM 124 N HIS A 11 -2.813 -6.613 -5.410 1.00 0.00 N ATOM 125 CA HIS A 11 -1.580 -6.543 -4.635 1.00 0.00 C ATOM 126 C HIS A 11 -0.620 -5.518 -5.231 1.00 0.00 C ATOM 127 O HIS A 11 -0.405 -5.484 -6.443 1.00 0.00 O ATOM 128 CB HIS A 11 -0.908 -7.916 -4.581 1.00 0.00 C ATOM 129 CG HIS A 11 -0.926 -8.644 -5.889 1.00 0.00 C ATOM 130 ND1 HIS A 11 -0.079 -8.338 -6.933 1.00 0.00 N ATOM 131 CD2 HIS A 11 -1.695 -9.671 -6.320 1.00 0.00 C ATOM 132 CE1 HIS A 11 -0.327 -9.144 -7.950 1.00 0.00 C ATOM 133 NE2 HIS A 11 -1.303 -9.963 -7.604 1.00 0.00 N ATOM 0 H HIS A 11 -2.674 -6.661 -6.419 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.835 -6.230 -3.622 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.126 -7.793 -4.257 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.407 -8.526 -3.828 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.472 -10.168 -5.759 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.182 -9.135 -8.902 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.701 -10.694 -8.194 1.00 0.00 H new ATOM 141 N CYS A 12 -0.047 -4.682 -4.372 1.00 0.00 N ATOM 142 CA CYS A 12 0.888 -3.654 -4.813 1.00 0.00 C ATOM 143 C CYS A 12 1.958 -4.247 -5.726 1.00 0.00 C ATOM 144 O CYS A 12 2.014 -5.461 -5.926 1.00 0.00 O ATOM 145 CB CYS A 12 1.547 -2.983 -3.606 1.00 0.00 C ATOM 146 SG CYS A 12 2.015 -1.245 -3.886 1.00 0.00 S ATOM 0 H CYS A 12 -0.214 -4.696 -3.366 1.00 0.00 H new ATOM 0 HA CYS A 12 0.329 -2.907 -5.376 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.864 -3.032 -2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.437 -3.548 -3.331 1.00 0.00 H new ATOM 151 N ARG A 13 2.804 -3.383 -6.276 1.00 0.00 N ATOM 152 CA ARG A 13 3.871 -3.820 -7.168 1.00 0.00 C ATOM 153 C ARG A 13 5.240 -3.588 -6.534 1.00 0.00 C ATOM 154 O ARG A 13 6.136 -4.425 -6.642 1.00 0.00 O ATOM 155 CB ARG A 13 3.784 -3.080 -8.504 1.00 0.00 C ATOM 156 CG ARG A 13 4.951 -3.365 -9.435 1.00 0.00 C ATOM 157 CD ARG A 13 4.713 -2.784 -10.820 1.00 0.00 C ATOM 158 NE ARG A 13 3.613 -3.451 -11.512 1.00 0.00 N ATOM 159 CZ ARG A 13 3.046 -2.980 -12.617 1.00 0.00 C ATOM 160 NH1 ARG A 13 3.473 -1.845 -13.153 1.00 0.00 N ATOM 161 NH2 ARG A 13 2.050 -3.645 -13.189 1.00 0.00 N ATOM 0 H ARG A 13 2.771 -2.376 -6.120 1.00 0.00 H new ATOM 0 HA ARG A 13 3.748 -4.889 -7.344 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.856 -3.357 -9.003 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.736 -2.008 -8.313 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.864 -2.944 -9.015 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.102 -4.442 -9.512 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.495 -1.720 -10.734 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.623 -2.876 -11.413 1.00 0.00 H new ATOM 0 HE ARG A 13 3.261 -4.327 -11.125 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.239 -1.331 -12.717 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.036 -1.486 -14.002 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.719 -4.519 -12.780 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.615 -3.282 -14.037 1.00 0.00 H new ATOM 175 N PHE A 14 5.393 -2.446 -5.872 1.00 0.00 N ATOM 176 CA PHE A 14 6.652 -2.103 -5.221 1.00 0.00 C ATOM 177 C PHE A 14 6.869 -2.953 -3.973 1.00 0.00 C ATOM 178 O PHE A 14 7.841 -3.703 -3.880 1.00 0.00 O ATOM 179 CB PHE A 14 6.671 -0.618 -4.851 1.00 0.00 C ATOM 180 CG PHE A 14 6.368 0.292 -6.006 1.00 0.00 C ATOM 181 CD1 PHE A 14 5.058 0.604 -6.334 1.00 0.00 C ATOM 182 CD2 PHE A 14 7.392 0.835 -6.765 1.00 0.00 C ATOM 183 CE1 PHE A 14 4.775 1.441 -7.397 1.00 0.00 C ATOM 184 CE2 PHE A 14 7.115 1.674 -7.828 1.00 0.00 C ATOM 185 CZ PHE A 14 5.805 1.976 -8.145 1.00 0.00 C ATOM 0 H PHE A 14 4.661 -1.743 -5.772 1.00 0.00 H new ATOM 0 HA PHE A 14 7.462 -2.306 -5.922 1.00 0.00 H new ATOM 0 HB2 PHE A 14 5.944 -0.440 -4.058 1.00 0.00 H new ATOM 0 HB3 PHE A 14 7.651 -0.365 -4.447 1.00 0.00 H new ATOM 0 HD1 PHE A 14 4.249 0.188 -5.752 1.00 0.00 H new ATOM 0 HD2 PHE A 14 8.418 0.600 -6.523 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.750 1.676 -7.642 1.00 0.00 H new ATOM 0 HE2 PHE A 14 7.922 2.093 -8.410 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.587 2.630 -8.977 1.00 0.00 H new ATOM 195 N CYS A 15 5.957 -2.829 -3.014 1.00 0.00 N ATOM 196 CA CYS A 15 6.047 -3.584 -1.770 1.00 0.00 C ATOM 197 C CYS A 15 5.322 -4.921 -1.892 1.00 0.00 C ATOM 198 O CYS A 15 5.423 -5.777 -1.013 1.00 0.00 O ATOM 199 CB CYS A 15 5.456 -2.775 -0.614 1.00 0.00 C ATOM 200 SG CYS A 15 3.653 -2.533 -0.721 1.00 0.00 S ATOM 0 H CYS A 15 5.147 -2.212 -3.075 1.00 0.00 H new ATOM 0 HA CYS A 15 7.100 -3.778 -1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.689 -3.278 0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.941 -1.800 -0.582 1.00 0.00 H new ATOM 205 N LYS A 16 4.592 -5.095 -2.989 1.00 0.00 N ATOM 206 CA LYS A 16 3.852 -6.328 -3.229 1.00 0.00 C ATOM 207 C LYS A 16 3.046 -6.727 -1.996 1.00 0.00 C ATOM 208 O LYS A 16 3.134 -7.860 -1.524 1.00 0.00 O ATOM 209 CB LYS A 16 4.811 -7.457 -3.612 1.00 0.00 C ATOM 210 CG LYS A 16 5.668 -7.141 -4.825 1.00 0.00 C ATOM 211 CD LYS A 16 6.932 -6.393 -4.435 1.00 0.00 C ATOM 212 CE LYS A 16 8.038 -7.348 -4.014 1.00 0.00 C ATOM 213 NZ LYS A 16 9.387 -6.734 -4.162 1.00 0.00 N ATOM 0 H LYS A 16 4.497 -4.397 -3.726 1.00 0.00 H new ATOM 0 HA LYS A 16 3.160 -6.153 -4.053 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.461 -7.673 -2.764 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.235 -8.361 -3.810 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.935 -8.067 -5.334 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.093 -6.542 -5.532 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.272 -5.789 -5.276 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.712 -5.706 -3.617 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.886 -7.645 -2.976 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.984 -8.255 -4.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.113 -7.416 -3.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.543 -6.474 -5.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.448 -5.883 -3.568 1.00 0.00 H new ATOM 227 N LYS A 17 2.260 -5.789 -1.480 1.00 0.00 N ATOM 228 CA LYS A 17 1.435 -6.042 -0.304 1.00 0.00 C ATOM 229 C LYS A 17 0.065 -6.579 -0.706 1.00 0.00 C ATOM 230 O LYS A 17 -0.251 -6.678 -1.891 1.00 0.00 O ATOM 231 CB LYS A 17 1.272 -4.761 0.516 1.00 0.00 C ATOM 232 CG LYS A 17 2.354 -4.569 1.566 1.00 0.00 C ATOM 233 CD LYS A 17 2.065 -3.367 2.450 1.00 0.00 C ATOM 234 CE LYS A 17 1.091 -3.718 3.565 1.00 0.00 C ATOM 235 NZ LYS A 17 1.219 -2.792 4.724 1.00 0.00 N ATOM 0 H LYS A 17 2.176 -4.845 -1.858 1.00 0.00 H new ATOM 0 HA LYS A 17 1.936 -6.794 0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.276 -3.905 -0.159 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.299 -4.775 1.007 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.428 -5.465 2.182 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.319 -4.438 1.076 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.996 -2.998 2.881 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.652 -2.560 1.845 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.071 -3.681 3.182 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.271 -4.741 3.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.539 -3.064 5.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.185 -2.845 5.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.023 -1.819 4.414 1.00 0.00 H new ATOM 249 N LYS A 18 -0.745 -6.923 0.289 1.00 0.00 N ATOM 250 CA LYS A 18 -2.083 -7.447 0.041 1.00 0.00 C ATOM 251 C LYS A 18 -3.149 -6.451 0.485 1.00 0.00 C ATOM 252 O LYS A 18 -3.078 -5.900 1.584 1.00 0.00 O ATOM 253 CB LYS A 18 -2.276 -8.777 0.774 1.00 0.00 C ATOM 254 CG LYS A 18 -1.289 -9.852 0.353 1.00 0.00 C ATOM 255 CD LYS A 18 -1.697 -11.219 0.876 1.00 0.00 C ATOM 256 CE LYS A 18 -0.557 -12.220 0.769 1.00 0.00 C ATOM 257 NZ LYS A 18 -0.458 -12.806 -0.596 1.00 0.00 N ATOM 0 H LYS A 18 -0.498 -6.848 1.276 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.188 -7.611 -1.031 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.181 -8.608 1.847 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.290 -9.136 0.596 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.224 -9.882 -0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.296 -9.601 0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.010 -11.133 1.916 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.556 -11.583 0.313 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.382 -11.728 1.022 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.705 -13.018 1.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.331 -13.483 -0.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.345 -13.297 -0.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.291 -12.048 -1.288 1.00 0.00 H new ATOM 271 N TYR A 19 -4.136 -6.225 -0.375 1.00 0.00 N ATOM 272 CA TYR A 19 -5.216 -5.294 -0.071 1.00 0.00 C ATOM 273 C TYR A 19 -6.573 -5.906 -0.406 1.00 0.00 C ATOM 274 O TYR A 19 -6.654 -6.930 -1.084 1.00 0.00 O ATOM 275 CB TYR A 19 -5.027 -3.990 -0.848 1.00 0.00 C ATOM 276 CG TYR A 19 -4.121 -2.998 -0.155 1.00 0.00 C ATOM 277 CD1 TYR A 19 -2.743 -3.043 -0.332 1.00 0.00 C ATOM 278 CD2 TYR A 19 -4.642 -2.015 0.678 1.00 0.00 C ATOM 279 CE1 TYR A 19 -1.912 -2.139 0.300 1.00 0.00 C ATOM 280 CE2 TYR A 19 -3.818 -1.106 1.313 1.00 0.00 C ATOM 281 CZ TYR A 19 -2.454 -1.172 1.121 1.00 0.00 C ATOM 282 OH TYR A 19 -1.629 -0.269 1.752 1.00 0.00 O ATOM 0 H TYR A 19 -4.210 -6.674 -1.288 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.187 -5.080 0.997 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.616 -4.219 -1.831 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.001 -3.528 -1.009 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.315 -3.798 -0.975 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.710 -1.961 0.832 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.843 -2.189 0.152 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.240 -0.348 1.956 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.696 -0.464 1.524 1.00 0.00 H new ATOM 292 N SER A 20 -7.636 -5.270 0.076 1.00 0.00 N ATOM 293 CA SER A 20 -8.991 -5.753 -0.168 1.00 0.00 C ATOM 294 C SER A 20 -9.470 -5.346 -1.558 1.00 0.00 C ATOM 295 O SER A 20 -9.808 -6.194 -2.383 1.00 0.00 O ATOM 296 CB SER A 20 -9.948 -5.208 0.894 1.00 0.00 C ATOM 297 OG SER A 20 -9.921 -6.008 2.063 1.00 0.00 O ATOM 0 H SER A 20 -7.586 -4.420 0.637 1.00 0.00 H new ATOM 0 HA SER A 20 -8.979 -6.841 -0.111 1.00 0.00 H new ATOM 0 HB2 SER A 20 -9.673 -4.183 1.144 1.00 0.00 H new ATOM 0 HB3 SER A 20 -10.961 -5.177 0.494 1.00 0.00 H new ATOM 0 HG SER A 20 -10.540 -5.638 2.727 1.00 0.00 H new ATOM 303 N ASP A 21 -9.496 -4.042 -1.810 1.00 0.00 N ATOM 304 CA ASP A 21 -9.932 -3.520 -3.100 1.00 0.00 C ATOM 305 C ASP A 21 -8.834 -2.683 -3.747 1.00 0.00 C ATOM 306 O ASP A 21 -7.819 -2.379 -3.120 1.00 0.00 O ATOM 307 CB ASP A 21 -11.199 -2.680 -2.932 1.00 0.00 C ATOM 308 CG ASP A 21 -11.272 -2.007 -1.575 1.00 0.00 C ATOM 309 OD1 ASP A 21 -10.206 -1.785 -0.965 1.00 0.00 O ATOM 310 OD2 ASP A 21 -12.396 -1.703 -1.123 1.00 0.00 O ATOM 0 H ASP A 21 -9.220 -3.326 -1.137 1.00 0.00 H new ATOM 0 HA ASP A 21 -10.150 -4.366 -3.752 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -11.234 -1.921 -3.713 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -12.074 -3.316 -3.066 1.00 0.00 H new ATOM 315 N VAL A 22 -9.043 -2.313 -5.007 1.00 0.00 N ATOM 316 CA VAL A 22 -8.071 -1.511 -5.740 1.00 0.00 C ATOM 317 C VAL A 22 -8.095 -0.059 -5.276 1.00 0.00 C ATOM 318 O VAL A 22 -7.085 0.642 -5.341 1.00 0.00 O ATOM 319 CB VAL A 22 -8.335 -1.558 -7.257 1.00 0.00 C ATOM 320 CG1 VAL A 22 -9.387 -0.531 -7.648 1.00 0.00 C ATOM 321 CG2 VAL A 22 -7.043 -1.331 -8.028 1.00 0.00 C ATOM 0 H VAL A 22 -9.877 -2.556 -5.541 1.00 0.00 H new ATOM 0 HA VAL A 22 -7.089 -1.938 -5.536 1.00 0.00 H new ATOM 0 HB VAL A 22 -8.716 -2.547 -7.513 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.560 -0.579 -8.723 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -10.317 -0.744 -7.121 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.039 0.467 -7.381 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.247 -1.367 -9.098 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.632 -0.355 -7.770 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.324 -2.108 -7.769 1.00 0.00 H new ATOM 331 N LYS A 23 -9.255 0.387 -4.806 1.00 0.00 N ATOM 332 CA LYS A 23 -9.412 1.756 -4.328 1.00 0.00 C ATOM 333 C LYS A 23 -8.530 2.012 -3.111 1.00 0.00 C ATOM 334 O LYS A 23 -7.977 3.099 -2.951 1.00 0.00 O ATOM 335 CB LYS A 23 -10.876 2.030 -3.976 1.00 0.00 C ATOM 336 CG LYS A 23 -11.852 1.613 -5.064 1.00 0.00 C ATOM 337 CD LYS A 23 -11.921 2.646 -6.176 1.00 0.00 C ATOM 338 CE LYS A 23 -10.939 2.330 -7.293 1.00 0.00 C ATOM 339 NZ LYS A 23 -11.171 3.180 -8.493 1.00 0.00 N ATOM 0 H LYS A 23 -10.101 -0.180 -4.746 1.00 0.00 H new ATOM 0 HA LYS A 23 -9.104 2.431 -5.127 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.124 1.502 -3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.000 3.094 -3.777 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.548 0.651 -5.478 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.843 1.475 -4.632 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -12.933 2.681 -6.579 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.706 3.634 -5.770 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.921 2.479 -6.934 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.029 1.279 -7.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.481 2.934 -9.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.134 3.019 -8.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.060 4.182 -8.236 1.00 0.00 H new ATOM 353 N ASN A 24 -8.401 1.002 -2.256 1.00 0.00 N ATOM 354 CA ASN A 24 -7.584 1.119 -1.053 1.00 0.00 C ATOM 355 C ASN A 24 -6.103 0.961 -1.384 1.00 0.00 C ATOM 356 O ASN A 24 -5.245 1.582 -0.755 1.00 0.00 O ATOM 357 CB ASN A 24 -8.003 0.067 -0.023 1.00 0.00 C ATOM 358 CG ASN A 24 -9.198 0.508 0.799 1.00 0.00 C ATOM 359 OD1 ASN A 24 -10.230 -0.163 0.824 1.00 0.00 O ATOM 360 ND2 ASN A 24 -9.064 1.641 1.478 1.00 0.00 N ATOM 0 H ASN A 24 -8.851 0.094 -2.374 1.00 0.00 H new ATOM 0 HA ASN A 24 -7.740 2.112 -0.633 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.242 -0.865 -0.536 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.165 -0.141 0.642 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.835 1.987 2.049 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.190 2.165 1.428 1.00 0.00 H new ATOM 367 N LEU A 25 -5.810 0.126 -2.376 1.00 0.00 N ATOM 368 CA LEU A 25 -4.433 -0.113 -2.792 1.00 0.00 C ATOM 369 C LEU A 25 -3.818 1.147 -3.393 1.00 0.00 C ATOM 370 O LEU A 25 -2.729 1.566 -3.001 1.00 0.00 O ATOM 371 CB LEU A 25 -4.377 -1.256 -3.807 1.00 0.00 C ATOM 372 CG LEU A 25 -3.049 -1.436 -4.543 1.00 0.00 C ATOM 373 CD1 LEU A 25 -1.959 -1.873 -3.577 1.00 0.00 C ATOM 374 CD2 LEU A 25 -3.198 -2.445 -5.673 1.00 0.00 C ATOM 0 H LEU A 25 -6.508 -0.396 -2.906 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.856 -0.390 -1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.612 -2.186 -3.290 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.161 -1.096 -4.547 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.761 -0.477 -4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.021 -1.996 -4.118 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.834 -1.116 -2.803 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.239 -2.820 -3.117 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.243 -2.561 -6.186 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.509 -3.406 -5.264 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.949 -2.092 -6.380 1.00 0.00 H new ATOM 386 N ILE A 26 -4.525 1.747 -4.345 1.00 0.00 N ATOM 387 CA ILE A 26 -4.050 2.961 -4.998 1.00 0.00 C ATOM 388 C ILE A 26 -3.632 4.008 -3.972 1.00 0.00 C ATOM 389 O ILE A 26 -2.497 4.487 -3.984 1.00 0.00 O ATOM 390 CB ILE A 26 -5.127 3.562 -5.919 1.00 0.00 C ATOM 391 CG1 ILE A 26 -5.532 2.552 -6.995 1.00 0.00 C ATOM 392 CG2 ILE A 26 -4.621 4.848 -6.556 1.00 0.00 C ATOM 393 CD1 ILE A 26 -6.919 2.784 -7.550 1.00 0.00 C ATOM 0 H ILE A 26 -5.428 1.413 -4.681 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.186 2.679 -5.599 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.006 3.797 -5.319 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.811 2.594 -7.811 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.480 1.547 -6.576 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.394 5.261 -7.204 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.378 5.569 -5.776 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.728 4.636 -7.145 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.138 2.031 -8.307 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.650 2.712 -6.745 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.970 3.776 -7.999 1.00 0.00 H new ATOM 405 N LYS A 27 -4.555 4.360 -3.083 1.00 0.00 N ATOM 406 CA LYS A 27 -4.282 5.349 -2.047 1.00 0.00 C ATOM 407 C LYS A 27 -2.938 5.081 -1.378 1.00 0.00 C ATOM 408 O LYS A 27 -2.181 6.008 -1.089 1.00 0.00 O ATOM 409 CB LYS A 27 -5.396 5.339 -0.998 1.00 0.00 C ATOM 410 CG LYS A 27 -6.619 6.145 -1.401 1.00 0.00 C ATOM 411 CD LYS A 27 -7.827 5.790 -0.551 1.00 0.00 C ATOM 412 CE LYS A 27 -9.128 6.052 -1.293 1.00 0.00 C ATOM 413 NZ LYS A 27 -10.301 5.476 -0.579 1.00 0.00 N ATOM 0 H LYS A 27 -5.499 3.975 -3.059 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.243 6.331 -2.519 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.697 4.308 -0.809 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.004 5.733 -0.060 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.403 7.209 -1.302 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.846 5.962 -2.451 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.776 4.739 -0.265 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.809 6.373 0.370 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.268 7.126 -1.412 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.067 5.625 -2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -11.168 5.676 -1.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.181 4.447 -0.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -10.375 5.902 0.367 1.00 0.00 H new ATOM 427 N HIS A 28 -2.646 3.806 -1.137 1.00 0.00 N ATOM 428 CA HIS A 28 -1.391 3.416 -0.504 1.00 0.00 C ATOM 429 C HIS A 28 -0.204 3.743 -1.405 1.00 0.00 C ATOM 430 O HIS A 28 0.716 4.455 -1.001 1.00 0.00 O ATOM 431 CB HIS A 28 -1.403 1.922 -0.178 1.00 0.00 C ATOM 432 CG HIS A 28 -0.038 1.307 -0.139 1.00 0.00 C ATOM 433 ND1 HIS A 28 0.687 1.157 1.024 1.00 0.00 N ATOM 434 CD2 HIS A 28 0.733 0.800 -1.130 1.00 0.00 C ATOM 435 CE1 HIS A 28 1.846 0.587 0.747 1.00 0.00 C ATOM 436 NE2 HIS A 28 1.899 0.359 -0.553 1.00 0.00 N ATOM 0 H HIS A 28 -3.261 3.026 -1.370 1.00 0.00 H new ATOM 0 HA HIS A 28 -1.288 3.981 0.422 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.887 1.773 0.787 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.006 1.401 -0.921 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.377 1.442 1.953 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.479 0.751 -2.178 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.619 0.348 1.462 1.00 0.00 H new ATOM 444 N ILE A 29 -0.231 3.217 -2.625 1.00 0.00 N ATOM 445 CA ILE A 29 0.843 3.454 -3.582 1.00 0.00 C ATOM 446 C ILE A 29 1.333 4.896 -3.513 1.00 0.00 C ATOM 447 O ILE A 29 2.516 5.149 -3.284 1.00 0.00 O ATOM 448 CB ILE A 29 0.391 3.146 -5.022 1.00 0.00 C ATOM 449 CG1 ILE A 29 0.164 1.643 -5.198 1.00 0.00 C ATOM 450 CG2 ILE A 29 1.422 3.651 -6.020 1.00 0.00 C ATOM 451 CD1 ILE A 29 -0.658 1.295 -6.419 1.00 0.00 C ATOM 0 H ILE A 29 -0.984 2.624 -2.974 1.00 0.00 H new ATOM 0 HA ILE A 29 1.659 2.783 -3.314 1.00 0.00 H new ATOM 0 HB ILE A 29 -0.551 3.661 -5.209 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.130 1.143 -5.266 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -0.335 1.253 -4.311 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.088 3.426 -7.033 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.540 4.729 -5.908 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.378 3.161 -5.835 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -0.779 0.213 -6.480 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.638 1.766 -6.344 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.150 1.655 -7.314 1.00 0.00 H new ATOM 463 N ARG A 30 0.416 5.837 -3.710 1.00 0.00 N ATOM 464 CA ARG A 30 0.755 7.255 -3.670 1.00 0.00 C ATOM 465 C ARG A 30 1.215 7.664 -2.273 1.00 0.00 C ATOM 466 O ARG A 30 1.934 8.650 -2.109 1.00 0.00 O ATOM 467 CB ARG A 30 -0.447 8.101 -4.091 1.00 0.00 C ATOM 468 CG ARG A 30 -0.629 8.195 -5.597 1.00 0.00 C ATOM 469 CD ARG A 30 -1.939 8.877 -5.958 1.00 0.00 C ATOM 470 NE ARG A 30 -1.861 10.327 -5.808 1.00 0.00 N ATOM 471 CZ ARG A 30 -2.746 11.169 -6.330 1.00 0.00 C ATOM 472 NH1 ARG A 30 -3.771 10.707 -7.033 1.00 0.00 N ATOM 473 NH2 ARG A 30 -2.606 12.476 -6.150 1.00 0.00 N ATOM 0 H ARG A 30 -0.568 5.644 -3.899 1.00 0.00 H new ATOM 0 HA ARG A 30 1.574 7.427 -4.369 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -1.350 7.679 -3.650 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.334 9.106 -3.684 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.203 8.749 -6.031 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.606 7.195 -6.030 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.203 8.633 -6.987 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.736 8.489 -5.324 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.084 10.715 -5.273 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.881 9.703 -7.174 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.449 11.356 -7.433 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.818 12.835 -5.610 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.286 13.122 -6.551 1.00 0.00 H new ATOM 487 N ASP A 31 0.795 6.900 -1.271 1.00 0.00 N ATOM 488 CA ASP A 31 1.163 7.183 0.112 1.00 0.00 C ATOM 489 C ASP A 31 2.643 6.899 0.348 1.00 0.00 C ATOM 490 O ASP A 31 3.393 7.776 0.775 1.00 0.00 O ATOM 491 CB ASP A 31 0.312 6.348 1.070 1.00 0.00 C ATOM 492 CG ASP A 31 0.441 6.807 2.509 1.00 0.00 C ATOM 493 OD1 ASP A 31 1.507 6.568 3.115 1.00 0.00 O ATOM 494 OD2 ASP A 31 -0.523 7.406 3.029 1.00 0.00 O ATOM 0 H ASP A 31 0.200 6.080 -1.390 1.00 0.00 H new ATOM 0 HA ASP A 31 0.979 8.240 0.303 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -0.733 6.404 0.766 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.609 5.302 0.997 1.00 0.00 H new ATOM 499 N MET A 32 3.056 5.666 0.070 1.00 0.00 N ATOM 500 CA MET A 32 4.447 5.267 0.252 1.00 0.00 C ATOM 501 C MET A 32 5.213 5.347 -1.064 1.00 0.00 C ATOM 502 O MET A 32 6.303 5.916 -1.127 1.00 0.00 O ATOM 503 CB MET A 32 4.522 3.846 0.815 1.00 0.00 C ATOM 504 CG MET A 32 3.888 3.702 2.189 1.00 0.00 C ATOM 505 SD MET A 32 4.872 4.467 3.492 1.00 0.00 S ATOM 506 CE MET A 32 6.023 3.146 3.866 1.00 0.00 C ATOM 0 H MET A 32 2.448 4.927 -0.282 1.00 0.00 H new ATOM 0 HA MET A 32 4.907 5.956 0.961 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.029 3.163 0.123 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.567 3.542 0.872 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.896 4.153 2.176 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.754 2.644 2.414 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.701 3.467 4.657 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.472 2.266 4.196 1.00 0.00 H new ATOM 0 HE3 MET A 32 6.598 2.900 2.973 1.00 0.00 H new ATOM 516 N HIS A 33 4.636 4.772 -2.115 1.00 0.00 N ATOM 517 CA HIS A 33 5.265 4.778 -3.431 1.00 0.00 C ATOM 518 C HIS A 33 4.723 5.920 -4.286 1.00 0.00 C ATOM 519 O HIS A 33 4.166 5.693 -5.360 1.00 0.00 O ATOM 520 CB HIS A 33 5.032 3.442 -4.137 1.00 0.00 C ATOM 521 CG HIS A 33 5.008 2.269 -3.206 1.00 0.00 C ATOM 522 ND1 HIS A 33 6.035 1.982 -2.331 1.00 0.00 N ATOM 523 CD2 HIS A 33 4.073 1.309 -3.016 1.00 0.00 C ATOM 524 CE1 HIS A 33 5.733 0.895 -1.644 1.00 0.00 C ATOM 525 NE2 HIS A 33 4.547 0.467 -2.040 1.00 0.00 N ATOM 0 H HIS A 33 3.734 4.296 -2.081 1.00 0.00 H new ATOM 0 HA HIS A 33 6.336 4.926 -3.294 1.00 0.00 H new ATOM 0 HB2 HIS A 33 4.086 3.486 -4.677 1.00 0.00 H new ATOM 0 HB3 HIS A 33 5.816 3.291 -4.879 1.00 0.00 H new ATOM 0 HD1 HIS A 33 6.893 2.524 -2.230 1.00 0.00 H new ATOM 0 HD2 HIS A 33 3.130 1.221 -3.535 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.350 0.434 -0.887 1.00 0.00 H new ATOM 533 N ASP A 34 4.891 7.146 -3.803 1.00 0.00 N ATOM 534 CA ASP A 34 4.419 8.323 -4.523 1.00 0.00 C ATOM 535 C ASP A 34 5.188 8.506 -5.827 1.00 0.00 C ATOM 536 O ASP A 34 6.409 8.359 -5.883 1.00 0.00 O ATOM 537 CB ASP A 34 4.564 9.572 -3.652 1.00 0.00 C ATOM 538 CG ASP A 34 5.995 10.067 -3.582 1.00 0.00 C ATOM 539 OD1 ASP A 34 6.795 9.466 -2.835 1.00 0.00 O ATOM 540 OD2 ASP A 34 6.315 11.055 -4.276 1.00 0.00 O ATOM 0 H ASP A 34 5.351 7.351 -2.916 1.00 0.00 H new ATOM 0 HA ASP A 34 3.366 8.175 -4.760 1.00 0.00 H new ATOM 0 HB2 ASP A 34 3.928 10.363 -4.048 1.00 0.00 H new ATOM 0 HB3 ASP A 34 4.209 9.352 -2.645 1.00 0.00 H new ATOM 545 N PRO A 35 4.458 8.834 -6.904 1.00 0.00 N ATOM 546 CA PRO A 35 5.051 9.043 -8.228 1.00 0.00 C ATOM 547 C PRO A 35 5.894 10.312 -8.292 1.00 0.00 C ATOM 548 O PRO A 35 5.480 11.367 -7.812 1.00 0.00 O ATOM 549 CB PRO A 35 3.833 9.164 -9.147 1.00 0.00 C ATOM 550 CG PRO A 35 2.734 9.637 -8.259 1.00 0.00 C ATOM 551 CD PRO A 35 2.998 9.025 -6.911 1.00 0.00 C ATOM 0 HA PRO A 35 5.731 8.236 -8.502 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.017 9.868 -9.958 1.00 0.00 H new ATOM 0 HB3 PRO A 35 3.587 8.207 -9.606 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.723 10.725 -8.198 1.00 0.00 H new ATOM 0 HG3 PRO A 35 1.762 9.329 -8.644 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.674 9.680 -6.102 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.468 8.080 -6.788 1.00 0.00 H new ATOM 559 N GLN A 36 7.077 10.202 -8.888 1.00 0.00 N ATOM 560 CA GLN A 36 7.977 11.342 -9.013 1.00 0.00 C ATOM 561 C GLN A 36 7.943 11.910 -10.428 1.00 0.00 C ATOM 562 O GLN A 36 8.767 11.554 -11.271 1.00 0.00 O ATOM 563 CB GLN A 36 9.406 10.933 -8.650 1.00 0.00 C ATOM 564 CG GLN A 36 9.541 10.384 -7.239 1.00 0.00 C ATOM 565 CD GLN A 36 9.342 8.883 -7.175 1.00 0.00 C ATOM 566 OE1 GLN A 36 9.377 8.196 -8.197 1.00 0.00 O ATOM 567 NE2 GLN A 36 9.133 8.363 -5.971 1.00 0.00 N ATOM 0 H GLN A 36 7.434 9.336 -9.291 1.00 0.00 H new ATOM 0 HA GLN A 36 7.641 12.115 -8.322 1.00 0.00 H new ATOM 0 HB2 GLN A 36 9.751 10.180 -9.359 1.00 0.00 H new ATOM 0 HB3 GLN A 36 10.061 11.797 -8.759 1.00 0.00 H new ATOM 0 HG2 GLN A 36 10.528 10.633 -6.850 1.00 0.00 H new ATOM 0 HG3 GLN A 36 8.811 10.871 -6.592 1.00 0.00 H new ATOM 0 HE21 GLN A 36 9.112 8.969 -5.151 1.00 0.00 H new ATOM 0 HE22 GLN A 36 8.994 7.358 -5.867 1.00 0.00 H new ATOM 576 N ASP A 37 6.984 12.794 -10.682 1.00 0.00 N ATOM 577 CA ASP A 37 6.843 13.412 -11.996 1.00 0.00 C ATOM 578 C ASP A 37 6.288 14.828 -11.873 1.00 0.00 C ATOM 579 O ASP A 37 5.339 15.039 -11.120 1.00 0.00 O ATOM 580 CB ASP A 37 5.928 12.567 -12.884 1.00 0.00 C ATOM 581 CG ASP A 37 6.070 12.911 -14.354 1.00 0.00 C ATOM 582 OD1 ASP A 37 7.129 12.598 -14.936 1.00 0.00 O ATOM 583 OD2 ASP A 37 5.122 13.494 -14.922 1.00 0.00 O ATOM 0 H ASP A 37 6.293 13.099 -9.996 1.00 0.00 H new ATOM 0 HA ASP A 37 7.831 13.467 -12.454 1.00 0.00 H new ATOM 0 HB2 ASP A 37 6.157 11.512 -12.737 1.00 0.00 H new ATOM 0 HB3 ASP A 37 4.892 12.714 -12.578 1.00 0.00 H new TER 588 ASP A 37 HETATM 589 ZN ZN A 181 2.976 -0.697 -1.781 1.00 0.00 ZN