USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 433 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 32 HIS HD1 : A 32 HIS ND1 : A 63 ZNZN :(H bumps) USER MOD Set 1.1: A 8 HIS : no HD1:sc= -7.96! C(o=-11!,f=-17!) USER MOD Set 1.2: A 30 SER OG : rot -37:sc= -2.56! USER MOD Single : A 1 GLY N :NH3+ -129:sc= 0.115 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= -0.596 USER MOD Single : A 7 HIS :FLIP no HE2:sc= -0.098 F(o=-1.8,f=-0.098) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 179:sc= 1.18 USER MOD Single : A 26 THR OG1 : rot 91:sc= 0.685 USER MOD Single : A 29 SER OG : rot 143:sc= 0.495 USER MOD Single : A 31 TYR OH : rot -30:sc= 0.908 USER MOD Single : A 34 HIS : no HD1:sc= -1.1 X(o=-1.1,f=-0.78) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-2.1) USER MOD Single : A 54 THR OG1 : rot -74:sc= 1.17 USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.135 -7.221 4.581 1.00 0.00 N ATOM 2 CA GLY A 1 -12.200 -6.095 4.822 1.00 0.00 C ATOM 3 C GLY A 1 -12.823 -4.762 4.469 1.00 0.00 C ATOM 4 O GLY A 1 -14.002 -4.707 4.118 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.188 -7.817 5.432 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.080 -6.847 4.362 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.794 -7.790 3.780 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.900 -6.090 5.870 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.295 -6.241 4.232 1.00 0.00 H new ATOM 10 N PRO A 2 -12.055 -3.662 4.552 1.00 0.00 N ATOM 11 CA PRO A 2 -12.544 -2.321 4.229 1.00 0.00 C ATOM 12 C PRO A 2 -12.776 -2.137 2.730 1.00 0.00 C ATOM 13 O PRO A 2 -11.966 -1.527 2.030 1.00 0.00 O ATOM 14 CB PRO A 2 -11.424 -1.386 4.714 1.00 0.00 C ATOM 15 CG PRO A 2 -10.493 -2.244 5.506 1.00 0.00 C ATOM 16 CD PRO A 2 -10.651 -3.638 4.977 1.00 0.00 C ATOM 0 HA PRO A 2 -13.507 -2.122 4.699 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.909 -0.923 3.872 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.826 -0.578 5.325 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.464 -1.902 5.399 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.734 -2.202 6.568 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.973 -3.836 4.147 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.446 -4.387 5.742 1.00 0.00 H new ATOM 24 N LEU A 3 -13.879 -2.684 2.238 1.00 0.00 N ATOM 25 CA LEU A 3 -14.221 -2.584 0.826 1.00 0.00 C ATOM 26 C LEU A 3 -14.873 -1.238 0.540 1.00 0.00 C ATOM 27 O LEU A 3 -14.341 -0.427 -0.217 1.00 0.00 O ATOM 28 CB LEU A 3 -15.157 -3.723 0.421 1.00 0.00 C ATOM 29 CG LEU A 3 -15.386 -3.866 -1.084 1.00 0.00 C ATOM 30 CD1 LEU A 3 -14.148 -4.432 -1.758 1.00 0.00 C ATOM 31 CD2 LEU A 3 -16.596 -4.745 -1.356 1.00 0.00 C ATOM 0 H LEU A 3 -14.555 -3.204 2.798 1.00 0.00 H new ATOM 0 HA LEU A 3 -13.306 -2.664 0.239 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.751 -4.660 0.802 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.121 -3.572 0.907 1.00 0.00 H new ATOM 0 HG LEU A 3 -15.581 -2.878 -1.501 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.328 -4.527 -2.829 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.304 -3.763 -1.590 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.922 -5.413 -1.339 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.745 -4.836 -2.432 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.431 -5.734 -0.927 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.481 -4.296 -0.904 1.00 0.00 H new ATOM 43 N GLY A 4 -15.965 -0.967 1.236 1.00 0.00 N ATOM 44 CA GLY A 4 -16.609 0.325 1.126 1.00 0.00 C ATOM 45 C GLY A 4 -16.009 1.309 2.103 1.00 0.00 C ATOM 46 O GLY A 4 -16.074 2.524 1.912 1.00 0.00 O ATOM 0 H GLY A 4 -16.418 -1.619 1.876 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.502 0.704 0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.677 0.221 1.317 1.00 0.00 H new ATOM 50 N SER A 5 -15.373 0.767 3.129 1.00 0.00 N ATOM 51 CA SER A 5 -14.723 1.565 4.152 1.00 0.00 C ATOM 52 C SER A 5 -13.306 1.949 3.727 1.00 0.00 C ATOM 53 O SER A 5 -12.518 2.437 4.534 1.00 0.00 O ATOM 54 CB SER A 5 -14.686 0.765 5.449 1.00 0.00 C ATOM 55 OG SER A 5 -15.114 -0.569 5.215 1.00 0.00 O ATOM 0 H SER A 5 -15.294 -0.239 3.275 1.00 0.00 H new ATOM 0 HA SER A 5 -15.286 2.486 4.300 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.675 0.764 5.856 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.328 1.235 6.193 1.00 0.00 H new ATOM 0 HG SER A 5 -15.085 -1.074 6.054 1.00 0.00 H new ATOM 61 N ASP A 6 -12.995 1.731 2.457 1.00 0.00 N ATOM 62 CA ASP A 6 -11.684 2.072 1.919 1.00 0.00 C ATOM 63 C ASP A 6 -11.545 3.581 1.809 1.00 0.00 C ATOM 64 O ASP A 6 -12.293 4.226 1.069 1.00 0.00 O ATOM 65 CB ASP A 6 -11.489 1.436 0.538 1.00 0.00 C ATOM 66 CG ASP A 6 -10.341 2.059 -0.234 1.00 0.00 C ATOM 67 OD1 ASP A 6 -9.183 1.910 0.195 1.00 0.00 O ATOM 68 OD2 ASP A 6 -10.592 2.691 -1.283 1.00 0.00 O ATOM 0 H ASP A 6 -13.634 1.318 1.778 1.00 0.00 H new ATOM 0 HA ASP A 6 -10.922 1.686 2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -11.305 0.368 0.656 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -12.408 1.539 -0.039 1.00 0.00 H new ATOM 73 N HIS A 7 -10.642 4.152 2.590 1.00 0.00 N ATOM 74 CA HIS A 7 -10.459 5.598 2.595 1.00 0.00 C ATOM 75 C HIS A 7 -9.034 5.985 2.974 1.00 0.00 C ATOM 76 O HIS A 7 -8.443 6.855 2.333 1.00 0.00 O ATOM 77 CB HIS A 7 -11.483 6.279 3.528 1.00 0.00 C ATOM 78 CG HIS A 7 -11.302 5.990 4.993 1.00 0.00 C ATOM 79 ND1 HIS A 7 -11.014 4.824 5.618 1.00 0.00 N flip ATOM 80 CD2 HIS A 7 -11.428 6.982 5.935 1.00 0.00 C flip ATOM 81 CE1 HIS A 7 -10.960 5.097 6.958 1.00 0.00 C flip ATOM 82 NE2 HIS A 7 -11.214 6.402 7.103 1.00 0.00 N flip ATOM 0 H HIS A 7 -10.027 3.642 3.225 1.00 0.00 H new ATOM 0 HA HIS A 7 -10.633 5.953 1.579 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -11.428 7.357 3.377 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -12.485 5.966 3.233 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -10.866 3.917 5.175 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -11.655 8.023 5.757 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -10.752 4.392 7.749 1.00 0.00 H new ATOM 90 N HIS A 8 -8.490 5.342 4.010 1.00 0.00 N ATOM 91 CA HIS A 8 -7.147 5.651 4.492 1.00 0.00 C ATOM 92 C HIS A 8 -6.975 7.159 4.715 1.00 0.00 C ATOM 93 O HIS A 8 -7.890 7.835 5.192 1.00 0.00 O ATOM 94 CB HIS A 8 -6.100 5.114 3.509 1.00 0.00 C ATOM 95 CG HIS A 8 -5.581 3.751 3.845 1.00 0.00 C ATOM 96 ND1 HIS A 8 -4.266 3.438 3.638 1.00 0.00 N ATOM 97 CD2 HIS A 8 -6.206 2.681 4.394 1.00 0.00 C ATOM 98 CE1 HIS A 8 -4.113 2.203 4.066 1.00 0.00 C ATOM 99 NE2 HIS A 8 -5.262 1.699 4.536 1.00 0.00 N ATOM 0 H HIS A 8 -8.962 4.603 4.530 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.001 5.160 5.454 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.536 5.088 2.510 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.262 5.810 3.473 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -7.249 2.615 4.667 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.178 1.663 4.041 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.406 0.767 4.924 1.00 0.00 H new ATOM 107 N MET A 9 -5.835 7.693 4.306 1.00 0.00 N ATOM 108 CA MET A 9 -5.599 9.123 4.356 1.00 0.00 C ATOM 109 C MET A 9 -5.784 9.714 2.966 1.00 0.00 C ATOM 110 O MET A 9 -5.937 8.981 1.990 1.00 0.00 O ATOM 111 CB MET A 9 -4.191 9.420 4.869 1.00 0.00 C ATOM 112 CG MET A 9 -4.139 9.743 6.353 1.00 0.00 C ATOM 113 SD MET A 9 -2.542 10.404 6.863 1.00 0.00 S ATOM 114 CE MET A 9 -2.978 12.114 7.170 1.00 0.00 C ATOM 0 H MET A 9 -5.055 7.151 3.934 1.00 0.00 H new ATOM 0 HA MET A 9 -6.314 9.576 5.043 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.552 8.559 4.671 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.779 10.259 4.309 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.920 10.465 6.591 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.354 8.841 6.925 1.00 0.00 H new ATOM 0 HE1 MET A 9 -2.094 12.662 7.495 1.00 0.00 H new ATOM 0 HE2 MET A 9 -3.365 12.561 6.254 1.00 0.00 H new ATOM 0 HE3 MET A 9 -3.741 12.161 7.947 1.00 0.00 H new ATOM 124 N GLU A 10 -5.769 11.031 2.874 1.00 0.00 N ATOM 125 CA GLU A 10 -5.938 11.706 1.592 1.00 0.00 C ATOM 126 C GLU A 10 -4.653 11.652 0.769 1.00 0.00 C ATOM 127 O GLU A 10 -4.664 11.903 -0.438 1.00 0.00 O ATOM 128 CB GLU A 10 -6.350 13.160 1.809 1.00 0.00 C ATOM 129 CG GLU A 10 -5.618 13.830 2.959 1.00 0.00 C ATOM 130 CD GLU A 10 -6.418 13.819 4.245 1.00 0.00 C ATOM 131 OE1 GLU A 10 -6.385 12.796 4.959 1.00 0.00 O ATOM 132 OE2 GLU A 10 -7.086 14.829 4.546 1.00 0.00 O ATOM 0 H GLU A 10 -5.642 11.658 3.669 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.723 11.187 1.042 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.165 13.723 0.894 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.423 13.201 1.998 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.667 13.324 3.123 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.388 14.860 2.687 1.00 0.00 H new ATOM 139 N PHE A 11 -3.549 11.321 1.425 1.00 0.00 N ATOM 140 CA PHE A 11 -2.263 11.241 0.757 1.00 0.00 C ATOM 141 C PHE A 11 -1.429 10.108 1.336 1.00 0.00 C ATOM 142 O PHE A 11 -1.638 9.694 2.474 1.00 0.00 O ATOM 143 CB PHE A 11 -1.505 12.571 0.893 1.00 0.00 C ATOM 144 CG PHE A 11 -1.212 12.977 2.314 1.00 0.00 C ATOM 145 CD1 PHE A 11 -0.070 12.524 2.962 1.00 0.00 C ATOM 146 CD2 PHE A 11 -2.077 13.813 3.002 1.00 0.00 C ATOM 147 CE1 PHE A 11 0.199 12.898 4.263 1.00 0.00 C ATOM 148 CE2 PHE A 11 -1.811 14.191 4.304 1.00 0.00 C ATOM 149 CZ PHE A 11 -0.672 13.732 4.935 1.00 0.00 C ATOM 0 H PHE A 11 -3.521 11.104 2.421 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.440 11.041 -0.300 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.564 12.497 0.348 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.088 13.358 0.416 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.615 11.871 2.442 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.970 14.174 2.514 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.091 12.538 4.755 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -2.493 14.845 4.827 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.463 14.025 5.953 1.00 0.00 H new ATOM 159 N CYS A 12 -0.417 9.686 0.591 1.00 0.00 N ATOM 160 CA CYS A 12 0.530 8.710 1.087 1.00 0.00 C ATOM 161 C CYS A 12 1.575 9.426 1.927 1.00 0.00 C ATOM 162 O CYS A 12 2.119 10.449 1.508 1.00 0.00 O ATOM 163 CB CYS A 12 1.173 7.946 -0.075 1.00 0.00 C ATOM 164 SG CYS A 12 2.971 7.841 -0.002 1.00 0.00 S ATOM 0 H CYS A 12 -0.235 10.008 -0.360 1.00 0.00 H new ATOM 0 HA CYS A 12 0.016 7.977 1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.764 6.936 -0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.888 8.427 -1.011 1.00 0.00 H new ATOM 170 N ARG A 13 1.713 8.988 3.166 1.00 0.00 N ATOM 171 CA ARG A 13 2.525 9.693 4.150 1.00 0.00 C ATOM 172 C ARG A 13 3.979 9.876 3.692 1.00 0.00 C ATOM 173 O ARG A 13 4.642 10.832 4.089 1.00 0.00 O ATOM 174 CB ARG A 13 2.449 8.958 5.496 1.00 0.00 C ATOM 175 CG ARG A 13 3.766 8.381 5.987 1.00 0.00 C ATOM 176 CD ARG A 13 3.668 7.940 7.439 1.00 0.00 C ATOM 177 NE ARG A 13 3.299 6.527 7.564 1.00 0.00 N ATOM 178 CZ ARG A 13 2.509 6.043 8.529 1.00 0.00 C ATOM 179 NH1 ARG A 13 1.902 6.863 9.375 1.00 0.00 N ATOM 180 NH2 ARG A 13 2.312 4.734 8.630 1.00 0.00 N ATOM 0 H ARG A 13 1.270 8.140 3.520 1.00 0.00 H new ATOM 0 HA ARG A 13 2.119 10.698 4.265 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.069 9.648 6.249 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.724 8.148 5.411 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.048 7.532 5.365 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.554 9.127 5.884 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.624 8.109 7.934 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.929 8.554 7.954 1.00 0.00 H new ATOM 0 HE ARG A 13 3.667 5.873 6.873 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.036 7.871 9.293 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.301 6.486 10.108 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.763 4.098 7.972 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.710 4.364 9.366 1.00 0.00 H new ATOM 194 N VAL A 14 4.467 8.969 2.851 1.00 0.00 N ATOM 195 CA VAL A 14 5.849 9.029 2.382 1.00 0.00 C ATOM 196 C VAL A 14 6.019 10.055 1.262 1.00 0.00 C ATOM 197 O VAL A 14 7.044 10.732 1.177 1.00 0.00 O ATOM 198 CB VAL A 14 6.332 7.648 1.888 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.824 7.667 1.590 1.00 0.00 C ATOM 200 CG2 VAL A 14 6.009 6.578 2.916 1.00 0.00 C ATOM 0 H VAL A 14 3.929 8.186 2.481 1.00 0.00 H new ATOM 0 HA VAL A 14 6.457 9.336 3.233 1.00 0.00 H new ATOM 0 HB VAL A 14 5.806 7.414 0.962 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.138 6.682 1.244 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.031 8.407 0.817 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.373 7.926 2.496 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.355 5.610 2.554 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.508 6.814 3.856 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.932 6.541 3.077 1.00 0.00 H new ATOM 210 N CYS A 15 4.996 10.196 0.431 1.00 0.00 N ATOM 211 CA CYS A 15 5.036 11.151 -0.672 1.00 0.00 C ATOM 212 C CYS A 15 4.634 12.541 -0.210 1.00 0.00 C ATOM 213 O CYS A 15 4.844 13.516 -0.933 1.00 0.00 O ATOM 214 CB CYS A 15 4.069 10.731 -1.779 1.00 0.00 C ATOM 215 SG CYS A 15 4.678 9.416 -2.871 1.00 0.00 S ATOM 0 H CYS A 15 4.129 9.663 0.498 1.00 0.00 H new ATOM 0 HA CYS A 15 6.060 11.166 -1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.137 10.399 -1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.832 11.605 -2.385 1.00 0.00 H new ATOM 220 N LYS A 16 3.808 12.567 0.834 1.00 0.00 N ATOM 221 CA LYS A 16 3.080 13.774 1.217 1.00 0.00 C ATOM 222 C LYS A 16 2.038 14.067 0.140 1.00 0.00 C ATOM 223 O LYS A 16 1.567 15.192 -0.011 1.00 0.00 O ATOM 224 CB LYS A 16 4.021 14.974 1.412 1.00 0.00 C ATOM 225 CG LYS A 16 5.222 14.675 2.296 1.00 0.00 C ATOM 226 CD LYS A 16 6.523 15.107 1.634 1.00 0.00 C ATOM 227 CE LYS A 16 7.545 13.981 1.619 1.00 0.00 C ATOM 228 NZ LYS A 16 8.447 14.056 0.438 1.00 0.00 N ATOM 0 H LYS A 16 3.626 11.761 1.432 1.00 0.00 H new ATOM 0 HA LYS A 16 2.591 13.607 2.177 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.374 15.309 0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.457 15.799 1.848 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.110 15.189 3.250 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.259 13.607 2.512 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.322 15.430 0.613 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.934 15.965 2.165 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.140 14.021 2.531 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.027 13.022 1.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.126 13.269 0.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 7.884 13.992 -0.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.962 14.959 0.452 1.00 0.00 H new ATOM 242 N ASP A 17 1.745 13.035 -0.652 1.00 0.00 N ATOM 243 CA ASP A 17 0.826 13.139 -1.774 1.00 0.00 C ATOM 244 C ASP A 17 0.173 11.789 -2.044 1.00 0.00 C ATOM 245 O ASP A 17 0.723 10.744 -1.684 1.00 0.00 O ATOM 246 CB ASP A 17 1.561 13.632 -3.024 1.00 0.00 C ATOM 247 CG ASP A 17 0.617 13.974 -4.158 1.00 0.00 C ATOM 248 OD1 ASP A 17 -0.508 14.447 -3.887 1.00 0.00 O ATOM 249 OD2 ASP A 17 0.996 13.767 -5.328 1.00 0.00 O ATOM 0 H ASP A 17 2.142 12.103 -0.529 1.00 0.00 H new ATOM 0 HA ASP A 17 0.049 13.861 -1.522 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.152 14.512 -2.770 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.260 12.864 -3.357 1.00 0.00 H new ATOM 254 N GLY A 18 -1.044 11.818 -2.567 1.00 0.00 N ATOM 255 CA GLY A 18 -1.796 10.598 -2.775 1.00 0.00 C ATOM 256 C GLY A 18 -1.819 10.158 -4.223 1.00 0.00 C ATOM 257 O GLY A 18 -0.771 10.020 -4.854 1.00 0.00 O ATOM 0 H GLY A 18 -1.526 12.670 -2.853 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.365 9.803 -2.166 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.819 10.745 -2.429 1.00 0.00 H new ATOM 261 N GLY A 19 -3.014 9.902 -4.737 1.00 0.00 N ATOM 262 CA GLY A 19 -3.157 9.430 -6.101 1.00 0.00 C ATOM 263 C GLY A 19 -3.512 7.959 -6.157 1.00 0.00 C ATOM 264 O GLY A 19 -4.595 7.555 -5.721 1.00 0.00 O ATOM 0 H GLY A 19 -3.892 10.013 -4.231 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.930 10.009 -6.606 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.227 9.599 -6.643 1.00 0.00 H new ATOM 268 N GLU A 20 -2.567 7.149 -6.613 1.00 0.00 N ATOM 269 CA GLU A 20 -2.736 5.701 -6.661 1.00 0.00 C ATOM 270 C GLU A 20 -2.444 5.094 -5.294 1.00 0.00 C ATOM 271 O GLU A 20 -1.463 4.372 -5.122 1.00 0.00 O ATOM 272 CB GLU A 20 -1.786 5.104 -7.700 1.00 0.00 C ATOM 273 CG GLU A 20 -2.470 4.179 -8.692 1.00 0.00 C ATOM 274 CD GLU A 20 -3.009 4.916 -9.898 1.00 0.00 C ATOM 275 OE1 GLU A 20 -2.218 5.219 -10.817 1.00 0.00 O ATOM 276 OE2 GLU A 20 -4.225 5.192 -9.934 1.00 0.00 O ATOM 0 H GLU A 20 -1.664 7.474 -6.959 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.765 5.475 -6.939 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.303 5.914 -8.246 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -0.999 4.553 -7.186 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -1.762 3.419 -9.022 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.288 3.658 -8.194 1.00 0.00 H new ATOM 283 N LEU A 21 -3.240 5.470 -4.309 1.00 0.00 N ATOM 284 CA LEU A 21 -2.947 5.119 -2.931 1.00 0.00 C ATOM 285 C LEU A 21 -3.257 3.668 -2.622 1.00 0.00 C ATOM 286 O LEU A 21 -4.356 3.175 -2.875 1.00 0.00 O ATOM 287 CB LEU A 21 -3.718 6.032 -1.979 1.00 0.00 C ATOM 288 CG LEU A 21 -2.947 7.271 -1.538 1.00 0.00 C ATOM 289 CD1 LEU A 21 -3.880 8.355 -1.022 1.00 0.00 C ATOM 290 CD2 LEU A 21 -1.948 6.891 -0.469 1.00 0.00 C ATOM 0 H LEU A 21 -4.092 6.017 -4.437 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.875 5.258 -2.787 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.642 6.347 -2.464 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.001 5.460 -1.095 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.422 7.673 -2.405 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.296 9.223 -0.717 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.574 8.644 -1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.441 7.976 -0.167 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.397 7.777 -0.154 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.474 6.468 0.387 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.251 6.153 -0.868 1.00 0.00 H new ATOM 302 N LEU A 22 -2.271 3.012 -2.028 1.00 0.00 N ATOM 303 CA LEU A 22 -2.406 1.634 -1.587 1.00 0.00 C ATOM 304 C LEU A 22 -2.987 1.601 -0.180 1.00 0.00 C ATOM 305 O LEU A 22 -2.695 2.478 0.638 1.00 0.00 O ATOM 306 CB LEU A 22 -1.044 0.933 -1.612 1.00 0.00 C ATOM 307 CG LEU A 22 -0.983 -0.365 -2.423 1.00 0.00 C ATOM 308 CD1 LEU A 22 -1.798 -0.247 -3.701 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.459 -0.716 -2.743 1.00 0.00 C ATOM 0 H LEU A 22 -1.356 3.421 -1.839 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.079 1.108 -2.264 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.306 1.627 -2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.749 0.713 -0.586 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.414 -1.165 -1.821 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.738 -1.182 -4.258 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.839 -0.040 -3.451 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.403 0.565 -4.311 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.489 -1.640 -3.320 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.909 0.089 -3.324 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.016 -0.849 -1.815 1.00 0.00 H new ATOM 321 N CYS A 23 -3.882 0.659 0.062 1.00 0.00 N ATOM 322 CA CYS A 23 -4.587 0.595 1.332 1.00 0.00 C ATOM 323 C CYS A 23 -4.479 -0.787 1.970 1.00 0.00 C ATOM 324 O CYS A 23 -4.865 -1.792 1.367 1.00 0.00 O ATOM 325 CB CYS A 23 -6.059 0.946 1.127 1.00 0.00 C ATOM 326 SG CYS A 23 -6.539 1.117 -0.607 1.00 0.00 S ATOM 0 H CYS A 23 -4.138 -0.071 -0.602 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.121 1.316 2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.674 0.174 1.589 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.275 1.879 1.647 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.808 1.390 -0.681 1.00 0.00 H new ATOM 332 N CYS A 24 -4.034 -0.816 3.223 1.00 0.00 N ATOM 333 CA CYS A 24 -3.987 -2.044 3.995 1.00 0.00 C ATOM 334 C CYS A 24 -5.400 -2.547 4.242 1.00 0.00 C ATOM 335 O CYS A 24 -6.335 -1.756 4.403 1.00 0.00 O ATOM 336 CB CYS A 24 -3.290 -1.800 5.336 1.00 0.00 C ATOM 337 SG CYS A 24 -2.688 -3.292 6.218 1.00 0.00 S ATOM 0 H CYS A 24 -3.699 0.007 3.725 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.426 -2.791 3.434 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.442 -1.137 5.166 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.982 -1.271 5.991 1.00 0.00 H new ATOM 342 N ASP A 25 -5.519 -3.845 4.417 1.00 0.00 N ATOM 343 CA ASP A 25 -6.776 -4.441 4.822 1.00 0.00 C ATOM 344 C ASP A 25 -6.839 -4.464 6.343 1.00 0.00 C ATOM 345 O ASP A 25 -7.803 -4.945 6.939 1.00 0.00 O ATOM 346 CB ASP A 25 -6.905 -5.855 4.247 1.00 0.00 C ATOM 347 CG ASP A 25 -8.343 -6.279 4.051 1.00 0.00 C ATOM 348 OD1 ASP A 25 -9.037 -5.664 3.211 1.00 0.00 O ATOM 349 OD2 ASP A 25 -8.779 -7.249 4.707 1.00 0.00 O ATOM 0 H ASP A 25 -4.758 -4.511 4.285 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.607 -3.851 4.436 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.384 -5.902 3.291 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.411 -6.560 4.915 1.00 0.00 H new ATOM 354 N THR A 26 -5.792 -3.924 6.960 1.00 0.00 N ATOM 355 CA THR A 26 -5.694 -3.873 8.405 1.00 0.00 C ATOM 356 C THR A 26 -5.567 -2.434 8.911 1.00 0.00 C ATOM 357 O THR A 26 -6.411 -1.955 9.669 1.00 0.00 O ATOM 358 CB THR A 26 -4.487 -4.688 8.903 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.935 -5.453 7.821 1.00 0.00 O ATOM 360 CG2 THR A 26 -4.899 -5.622 10.030 1.00 0.00 C ATOM 0 H THR A 26 -4.996 -3.514 6.472 1.00 0.00 H new ATOM 0 HA THR A 26 -6.614 -4.305 8.800 1.00 0.00 H new ATOM 0 HB THR A 26 -3.735 -3.995 9.280 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.243 -4.927 7.369 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.032 -6.189 10.368 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.296 -5.038 10.860 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.665 -6.310 9.671 1.00 0.00 H new ATOM 368 N CYS A 27 -4.474 -1.775 8.539 1.00 0.00 N ATOM 369 CA CYS A 27 -4.181 -0.430 9.024 1.00 0.00 C ATOM 370 C CYS A 27 -4.530 0.641 7.991 1.00 0.00 C ATOM 371 O CYS A 27 -4.731 0.342 6.819 1.00 0.00 O ATOM 372 CB CYS A 27 -2.699 -0.339 9.390 1.00 0.00 C ATOM 373 SG CYS A 27 -1.898 -1.955 9.607 1.00 0.00 S ATOM 0 H CYS A 27 -3.774 -2.152 7.901 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.798 -0.246 9.903 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.175 0.214 8.611 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.596 0.234 10.312 1.00 0.00 H new ATOM 378 N PRO A 28 -4.601 1.912 8.416 1.00 0.00 N ATOM 379 CA PRO A 28 -4.876 3.029 7.535 1.00 0.00 C ATOM 380 C PRO A 28 -3.597 3.729 7.071 1.00 0.00 C ATOM 381 O PRO A 28 -3.598 4.935 6.818 1.00 0.00 O ATOM 382 CB PRO A 28 -5.698 3.949 8.435 1.00 0.00 C ATOM 383 CG PRO A 28 -5.198 3.690 9.826 1.00 0.00 C ATOM 384 CD PRO A 28 -4.459 2.370 9.805 1.00 0.00 C ATOM 0 HA PRO A 28 -5.378 2.731 6.614 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.564 4.994 8.157 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.763 3.731 8.353 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.538 4.494 10.152 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.028 3.653 10.531 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -3.412 2.493 10.081 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.892 1.658 10.508 1.00 0.00 H new ATOM 392 N SER A 29 -2.510 2.967 6.953 1.00 0.00 N ATOM 393 CA SER A 29 -1.231 3.525 6.531 1.00 0.00 C ATOM 394 C SER A 29 -1.176 3.661 5.014 1.00 0.00 C ATOM 395 O SER A 29 -0.873 2.706 4.300 1.00 0.00 O ATOM 396 CB SER A 29 -0.084 2.651 7.027 1.00 0.00 C ATOM 397 OG SER A 29 -0.554 1.665 7.928 1.00 0.00 O ATOM 0 H SER A 29 -2.492 1.965 7.144 1.00 0.00 H new ATOM 0 HA SER A 29 -1.129 4.519 6.967 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.406 2.171 6.180 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.665 3.272 7.519 1.00 0.00 H new ATOM 0 HG SER A 29 -0.054 0.833 7.793 1.00 0.00 H new ATOM 403 N SER A 30 -1.563 4.825 4.532 1.00 0.00 N ATOM 404 CA SER A 30 -1.647 5.076 3.104 1.00 0.00 C ATOM 405 C SER A 30 -0.265 5.223 2.479 1.00 0.00 C ATOM 406 O SER A 30 0.503 6.125 2.829 1.00 0.00 O ATOM 407 CB SER A 30 -2.486 6.324 2.873 1.00 0.00 C ATOM 408 OG SER A 30 -3.370 6.513 3.962 1.00 0.00 O ATOM 0 H SER A 30 -1.827 5.620 5.114 1.00 0.00 H new ATOM 0 HA SER A 30 -2.121 4.222 2.620 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.839 7.194 2.763 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.051 6.228 1.946 1.00 0.00 H new ATOM 0 HG SER A 30 -3.693 5.643 4.276 1.00 0.00 H new ATOM 414 N TYR A 31 0.056 4.312 1.576 1.00 0.00 N ATOM 415 CA TYR A 31 1.355 4.297 0.924 1.00 0.00 C ATOM 416 C TYR A 31 1.196 4.178 -0.591 1.00 0.00 C ATOM 417 O TYR A 31 0.083 4.243 -1.113 1.00 0.00 O ATOM 418 CB TYR A 31 2.181 3.113 1.432 1.00 0.00 C ATOM 419 CG TYR A 31 2.629 3.233 2.869 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.245 4.386 3.330 1.00 0.00 C ATOM 421 CD2 TYR A 31 2.445 2.183 3.760 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.661 4.494 4.641 1.00 0.00 C ATOM 423 CE2 TYR A 31 2.859 2.282 5.070 1.00 0.00 C ATOM 424 CZ TYR A 31 3.466 3.438 5.504 1.00 0.00 C ATOM 425 OH TYR A 31 3.881 3.541 6.810 1.00 0.00 O ATOM 0 H TYR A 31 -0.572 3.566 1.275 1.00 0.00 H new ATOM 0 HA TYR A 31 1.864 5.232 1.159 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.592 2.202 1.323 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.061 3.002 0.798 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.402 5.212 2.653 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.970 1.275 3.420 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.136 5.400 4.988 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.708 1.458 5.752 1.00 0.00 H new ATOM 0 HH TYR A 31 4.661 4.133 6.860 1.00 0.00 H new ATOM 435 N HIS A 32 2.288 3.837 -1.260 1.00 0.00 N ATOM 436 CA HIS A 32 2.254 3.484 -2.675 1.00 0.00 C ATOM 437 C HIS A 32 3.014 2.181 -2.858 1.00 0.00 C ATOM 438 O HIS A 32 3.348 1.521 -1.877 1.00 0.00 O ATOM 439 CB HIS A 32 2.885 4.577 -3.541 1.00 0.00 C ATOM 440 CG HIS A 32 1.985 5.738 -3.831 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.219 6.981 -3.308 1.00 0.00 N ATOM 442 CD2 HIS A 32 0.873 5.790 -4.591 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.249 7.759 -3.753 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.404 7.079 -4.542 1.00 0.00 N ATOM 0 H HIS A 32 3.218 3.797 -0.842 1.00 0.00 H new ATOM 0 HA HIS A 32 1.216 3.375 -2.990 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.782 4.945 -3.043 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.203 4.136 -4.486 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.433 4.969 -5.137 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.149 8.807 -3.513 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.423 7.447 -5.012 1.00 0.00 H new ATOM 452 N ILE A 33 3.314 1.820 -4.095 1.00 0.00 N ATOM 453 CA ILE A 33 4.032 0.580 -4.364 1.00 0.00 C ATOM 454 C ILE A 33 5.536 0.733 -4.137 1.00 0.00 C ATOM 455 O ILE A 33 6.280 -0.245 -4.186 1.00 0.00 O ATOM 456 CB ILE A 33 3.784 0.082 -5.801 1.00 0.00 C ATOM 457 CG1 ILE A 33 3.795 1.248 -6.793 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.463 -0.666 -5.867 1.00 0.00 C ATOM 459 CD1 ILE A 33 3.704 0.815 -8.242 1.00 0.00 C ATOM 0 H ILE A 33 3.074 2.362 -4.925 1.00 0.00 H new ATOM 0 HA ILE A 33 3.644 -0.156 -3.660 1.00 0.00 H new ATOM 0 HB ILE A 33 4.589 -0.598 -6.078 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.961 1.913 -6.568 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.709 1.825 -6.652 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.293 -1.016 -6.885 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.494 -1.520 -5.191 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.652 0.000 -5.572 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.717 1.694 -8.886 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.552 0.175 -8.484 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.777 0.264 -8.400 1.00 0.00 H new ATOM 470 N HIS A 34 5.985 1.966 -3.935 1.00 0.00 N ATOM 471 CA HIS A 34 7.413 2.238 -3.771 1.00 0.00 C ATOM 472 C HIS A 34 7.687 3.016 -2.489 1.00 0.00 C ATOM 473 O HIS A 34 8.833 3.355 -2.191 1.00 0.00 O ATOM 474 CB HIS A 34 7.971 3.021 -4.970 1.00 0.00 C ATOM 475 CG HIS A 34 6.936 3.660 -5.853 1.00 0.00 C ATOM 476 ND1 HIS A 34 6.779 3.270 -7.159 1.00 0.00 N ATOM 477 CD2 HIS A 34 6.046 4.648 -5.579 1.00 0.00 C ATOM 478 CE1 HIS A 34 5.806 4.021 -7.651 1.00 0.00 C ATOM 479 NE2 HIS A 34 5.333 4.869 -6.730 1.00 0.00 N ATOM 0 H HIS A 34 5.387 2.791 -3.881 1.00 0.00 H new ATOM 0 HA HIS A 34 7.915 1.272 -3.712 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.638 3.798 -4.597 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.575 2.346 -5.575 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.923 5.161 -4.637 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.441 3.957 -8.665 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.585 5.550 -6.859 1.00 0.00 H new ATOM 487 N CYS A 35 6.632 3.332 -1.757 1.00 0.00 N ATOM 488 CA CYS A 35 6.752 4.127 -0.546 1.00 0.00 C ATOM 489 C CYS A 35 6.759 3.231 0.687 1.00 0.00 C ATOM 490 O CYS A 35 6.629 3.690 1.822 1.00 0.00 O ATOM 491 CB CYS A 35 5.619 5.151 -0.527 1.00 0.00 C ATOM 492 SG CYS A 35 5.330 5.821 -2.194 1.00 0.00 S ATOM 0 H CYS A 35 5.678 3.049 -1.982 1.00 0.00 H new ATOM 0 HA CYS A 35 7.700 4.664 -0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.707 4.685 -0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.866 5.962 0.158 1.00 0.00 H new ATOM 497 N LEU A 36 7.113 1.981 0.451 1.00 0.00 N ATOM 498 CA LEU A 36 7.371 1.035 1.521 1.00 0.00 C ATOM 499 C LEU A 36 8.832 0.616 1.468 1.00 0.00 C ATOM 500 O LEU A 36 9.647 1.284 0.829 1.00 0.00 O ATOM 501 CB LEU A 36 6.472 -0.201 1.400 1.00 0.00 C ATOM 502 CG LEU A 36 5.364 -0.112 0.352 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.163 -1.457 -0.330 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.074 0.354 0.995 1.00 0.00 C ATOM 0 H LEU A 36 7.230 1.594 -0.485 1.00 0.00 H new ATOM 0 HA LEU A 36 7.151 1.516 2.474 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.098 -1.062 1.168 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.015 -0.392 2.371 1.00 0.00 H new ATOM 0 HG LEU A 36 5.660 0.614 -0.405 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.370 -1.373 -1.073 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.089 -1.758 -0.820 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.886 -2.204 0.414 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.291 0.414 0.239 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.777 -0.353 1.769 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.224 1.337 1.440 1.00 0.00 H new ATOM 516 N ASN A 37 9.147 -0.528 2.053 1.00 0.00 N ATOM 517 CA ASN A 37 10.500 -1.063 1.986 1.00 0.00 C ATOM 518 C ASN A 37 10.746 -1.757 0.641 1.00 0.00 C ATOM 519 O ASN A 37 11.683 -1.404 -0.073 1.00 0.00 O ATOM 520 CB ASN A 37 10.776 -2.014 3.157 1.00 0.00 C ATOM 521 CG ASN A 37 12.055 -2.811 2.972 1.00 0.00 C ATOM 522 OD1 ASN A 37 13.112 -2.261 2.659 1.00 0.00 O ATOM 523 ND2 ASN A 37 11.963 -4.114 3.173 1.00 0.00 N ATOM 0 H ASN A 37 8.488 -1.103 2.578 1.00 0.00 H new ATOM 0 HA ASN A 37 11.196 -0.228 2.066 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.841 -1.438 4.080 1.00 0.00 H new ATOM 0 HB3 ASN A 37 9.937 -2.701 3.268 1.00 0.00 H new ATOM 0 HD21 ASN A 37 12.788 -4.705 3.070 1.00 0.00 H new ATOM 0 HD22 ASN A 37 11.067 -4.528 3.431 1.00 0.00 H new ATOM 530 N PRO A 38 9.912 -2.744 0.256 1.00 0.00 N ATOM 531 CA PRO A 38 10.061 -3.447 -1.009 1.00 0.00 C ATOM 532 C PRO A 38 9.256 -2.787 -2.131 1.00 0.00 C ATOM 533 O PRO A 38 8.040 -2.630 -2.025 1.00 0.00 O ATOM 534 CB PRO A 38 9.506 -4.845 -0.700 1.00 0.00 C ATOM 535 CG PRO A 38 8.808 -4.739 0.627 1.00 0.00 C ATOM 536 CD PRO A 38 8.777 -3.286 1.003 1.00 0.00 C ATOM 0 HA PRO A 38 11.093 -3.451 -1.361 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.815 -5.169 -1.478 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.309 -5.581 -0.659 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.797 -5.140 0.562 1.00 0.00 H new ATOM 0 HG3 PRO A 38 9.333 -5.320 1.385 1.00 0.00 H new ATOM 0 HD2 PRO A 38 7.838 -2.812 0.716 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.892 -3.142 2.077 1.00 0.00 H new ATOM 544 N PRO A 39 9.934 -2.332 -3.194 1.00 0.00 N ATOM 545 CA PRO A 39 9.287 -1.656 -4.317 1.00 0.00 C ATOM 546 C PRO A 39 8.551 -2.635 -5.229 1.00 0.00 C ATOM 547 O PRO A 39 9.174 -3.422 -5.948 1.00 0.00 O ATOM 548 CB PRO A 39 10.453 -0.992 -5.072 1.00 0.00 C ATOM 549 CG PRO A 39 11.651 -1.163 -4.195 1.00 0.00 C ATOM 550 CD PRO A 39 11.386 -2.383 -3.364 1.00 0.00 C ATOM 0 HA PRO A 39 8.530 -0.947 -3.980 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.608 -1.461 -6.043 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.250 0.063 -5.257 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.556 -1.286 -4.790 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.801 -0.287 -3.564 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.705 -3.296 -3.867 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.909 -2.346 -2.409 1.00 0.00 H new ATOM 558 N LEU A 40 7.231 -2.565 -5.218 1.00 0.00 N ATOM 559 CA LEU A 40 6.409 -3.427 -6.056 1.00 0.00 C ATOM 560 C LEU A 40 6.149 -2.757 -7.402 1.00 0.00 C ATOM 561 O LEU A 40 6.085 -1.529 -7.485 1.00 0.00 O ATOM 562 CB LEU A 40 5.081 -3.747 -5.361 1.00 0.00 C ATOM 563 CG LEU A 40 5.040 -3.480 -3.852 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.622 -3.154 -3.406 1.00 0.00 C ATOM 565 CD2 LEU A 40 5.576 -4.677 -3.082 1.00 0.00 C ATOM 0 H LEU A 40 6.701 -1.917 -4.635 1.00 0.00 H new ATOM 0 HA LEU A 40 6.946 -4.361 -6.223 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.293 -3.163 -5.836 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.846 -4.798 -5.532 1.00 0.00 H new ATOM 0 HG LEU A 40 5.676 -2.621 -3.639 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.612 -2.967 -2.332 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.270 -2.266 -3.932 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.967 -3.994 -3.634 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.539 -4.468 -2.013 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.967 -5.554 -3.302 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.607 -4.868 -3.379 1.00 0.00 H new ATOM 577 N PRO A 41 6.107 -3.545 -8.488 1.00 0.00 N ATOM 578 CA PRO A 41 5.948 -3.009 -9.844 1.00 0.00 C ATOM 579 C PRO A 41 4.493 -2.694 -10.193 1.00 0.00 C ATOM 580 O PRO A 41 4.220 -1.837 -11.034 1.00 0.00 O ATOM 581 CB PRO A 41 6.480 -4.138 -10.724 1.00 0.00 C ATOM 582 CG PRO A 41 6.221 -5.381 -9.945 1.00 0.00 C ATOM 583 CD PRO A 41 6.336 -5.004 -8.491 1.00 0.00 C ATOM 0 HA PRO A 41 6.470 -2.061 -9.971 1.00 0.00 H new ATOM 0 HB2 PRO A 41 5.971 -4.162 -11.688 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.543 -4.013 -10.928 1.00 0.00 H new ATOM 0 HG2 PRO A 41 5.230 -5.778 -10.166 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.941 -6.158 -10.203 1.00 0.00 H new ATOM 0 HD2 PRO A 41 5.598 -5.526 -7.882 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.317 -5.256 -8.088 1.00 0.00 H new ATOM 591 N GLU A 42 3.564 -3.381 -9.539 1.00 0.00 N ATOM 592 CA GLU A 42 2.144 -3.160 -9.770 1.00 0.00 C ATOM 593 C GLU A 42 1.412 -3.019 -8.445 1.00 0.00 C ATOM 594 O GLU A 42 1.913 -3.446 -7.404 1.00 0.00 O ATOM 595 CB GLU A 42 1.539 -4.313 -10.576 1.00 0.00 C ATOM 596 CG GLU A 42 1.277 -3.965 -12.031 1.00 0.00 C ATOM 597 CD GLU A 42 0.021 -3.138 -12.233 1.00 0.00 C ATOM 598 OE1 GLU A 42 -0.597 -2.715 -11.232 1.00 0.00 O ATOM 599 OE2 GLU A 42 -0.355 -2.902 -13.400 1.00 0.00 O ATOM 0 H GLU A 42 3.771 -4.097 -8.843 1.00 0.00 H new ATOM 0 HA GLU A 42 2.032 -2.239 -10.342 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.212 -5.169 -10.531 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.602 -4.619 -10.110 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.132 -3.417 -12.426 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.194 -4.886 -12.608 1.00 0.00 H new ATOM 606 N ILE A 43 0.218 -2.450 -8.493 1.00 0.00 N ATOM 607 CA ILE A 43 -0.589 -2.271 -7.296 1.00 0.00 C ATOM 608 C ILE A 43 -1.433 -3.513 -7.024 1.00 0.00 C ATOM 609 O ILE A 43 -2.237 -3.927 -7.859 1.00 0.00 O ATOM 610 CB ILE A 43 -1.512 -1.034 -7.402 1.00 0.00 C ATOM 611 CG1 ILE A 43 -2.331 -1.067 -8.696 1.00 0.00 C ATOM 612 CG2 ILE A 43 -0.696 0.246 -7.327 1.00 0.00 C ATOM 613 CD1 ILE A 43 -3.801 -0.773 -8.492 1.00 0.00 C ATOM 0 H ILE A 43 -0.215 -2.104 -9.349 1.00 0.00 H new ATOM 0 HA ILE A 43 0.102 -2.112 -6.468 1.00 0.00 H new ATOM 0 HB ILE A 43 -2.205 -1.058 -6.561 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.918 -0.341 -9.396 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -2.226 -2.049 -9.157 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -1.361 1.106 -7.403 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.163 0.282 -6.377 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.022 0.268 -8.147 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.317 -0.814 -9.451 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -4.230 -1.514 -7.817 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -3.917 0.221 -8.060 1.00 0.00 H new ATOM 624 N PRO A 44 -1.235 -4.153 -5.867 1.00 0.00 N ATOM 625 CA PRO A 44 -1.972 -5.359 -5.492 1.00 0.00 C ATOM 626 C PRO A 44 -3.390 -5.035 -5.025 1.00 0.00 C ATOM 627 O PRO A 44 -3.737 -5.252 -3.862 1.00 0.00 O ATOM 628 CB PRO A 44 -1.146 -5.953 -4.338 1.00 0.00 C ATOM 629 CG PRO A 44 0.091 -5.114 -4.240 1.00 0.00 C ATOM 630 CD PRO A 44 -0.255 -3.785 -4.842 1.00 0.00 C ATOM 0 HA PRO A 44 -2.090 -6.043 -6.332 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.708 -5.930 -3.404 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -0.896 -6.996 -4.534 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.404 -5.001 -3.202 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.920 -5.579 -4.774 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.675 -3.101 -4.104 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.618 -3.293 -5.272 1.00 0.00 H new ATOM 638 N ASN A 45 -4.197 -4.504 -5.936 1.00 0.00 N ATOM 639 CA ASN A 45 -5.574 -4.130 -5.628 1.00 0.00 C ATOM 640 C ASN A 45 -6.373 -5.347 -5.187 1.00 0.00 C ATOM 641 O ASN A 45 -6.414 -6.362 -5.883 1.00 0.00 O ATOM 642 CB ASN A 45 -6.241 -3.477 -6.843 1.00 0.00 C ATOM 643 CG ASN A 45 -7.373 -2.539 -6.457 1.00 0.00 C ATOM 644 OD1 ASN A 45 -7.934 -2.632 -5.366 1.00 0.00 O ATOM 645 ND2 ASN A 45 -7.722 -1.629 -7.356 1.00 0.00 N ATOM 0 H ASN A 45 -3.920 -4.321 -6.901 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.554 -3.409 -4.811 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.492 -2.923 -7.409 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.628 -4.255 -7.502 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.479 -0.976 -7.153 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.234 -1.582 -8.250 1.00 0.00 H new ATOM 652 N GLY A 46 -6.929 -5.268 -3.994 1.00 0.00 N ATOM 653 CA GLY A 46 -7.655 -6.383 -3.432 1.00 0.00 C ATOM 654 C GLY A 46 -7.388 -6.524 -1.956 1.00 0.00 C ATOM 655 O GLY A 46 -8.130 -5.989 -1.133 1.00 0.00 O ATOM 0 H GLY A 46 -6.890 -4.442 -3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.723 -6.245 -3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.369 -7.301 -3.945 1.00 0.00 H new ATOM 659 N GLU A 47 -6.289 -7.178 -1.622 1.00 0.00 N ATOM 660 CA GLU A 47 -5.884 -7.329 -0.238 1.00 0.00 C ATOM 661 C GLU A 47 -4.384 -7.083 -0.086 1.00 0.00 C ATOM 662 O GLU A 47 -3.597 -8.020 0.052 1.00 0.00 O ATOM 663 CB GLU A 47 -6.255 -8.724 0.278 1.00 0.00 C ATOM 664 CG GLU A 47 -5.799 -9.863 -0.625 1.00 0.00 C ATOM 665 CD GLU A 47 -6.898 -10.864 -0.906 1.00 0.00 C ATOM 666 OE1 GLU A 47 -7.693 -10.632 -1.840 1.00 0.00 O ATOM 667 OE2 GLU A 47 -6.980 -11.883 -0.189 1.00 0.00 O ATOM 0 H GLU A 47 -5.659 -7.614 -2.295 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.414 -6.587 0.359 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.818 -8.862 1.267 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.337 -8.780 0.397 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.439 -9.451 -1.568 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.957 -10.375 -0.159 1.00 0.00 H new ATOM 674 N TRP A 48 -3.996 -5.819 -0.015 1.00 0.00 N ATOM 675 CA TRP A 48 -2.612 -5.486 0.244 1.00 0.00 C ATOM 676 C TRP A 48 -2.507 -4.948 1.667 1.00 0.00 C ATOM 677 O TRP A 48 -3.475 -4.408 2.198 1.00 0.00 O ATOM 678 CB TRP A 48 -2.084 -4.471 -0.788 1.00 0.00 C ATOM 679 CG TRP A 48 -0.773 -3.863 -0.396 1.00 0.00 C ATOM 680 CD1 TRP A 48 0.479 -4.306 -0.714 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.597 -2.715 0.424 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.423 -3.496 -0.126 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.781 -2.512 0.583 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.484 -1.845 1.045 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.291 -1.466 1.349 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.985 -0.812 1.798 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.392 -0.627 1.951 1.00 0.00 C ATOM 0 H TRP A 48 -4.616 -5.017 -0.132 1.00 0.00 H new ATOM 0 HA TRP A 48 -1.991 -6.377 0.148 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -1.974 -4.966 -1.753 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.821 -3.678 -0.919 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.696 -5.163 -1.334 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.434 -3.608 -0.204 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.550 -1.979 0.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.355 -1.322 1.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.669 -0.130 2.281 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.753 0.192 2.555 1.00 0.00 H new ATOM 698 N LEU A 49 -1.364 -5.164 2.297 1.00 0.00 N ATOM 699 CA LEU A 49 -1.146 -4.733 3.668 1.00 0.00 C ATOM 700 C LEU A 49 0.217 -4.057 3.774 1.00 0.00 C ATOM 701 O LEU A 49 1.118 -4.378 2.990 1.00 0.00 O ATOM 702 CB LEU A 49 -1.222 -5.943 4.608 1.00 0.00 C ATOM 703 CG LEU A 49 -2.273 -6.995 4.229 1.00 0.00 C ATOM 704 CD1 LEU A 49 -1.923 -8.352 4.806 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.644 -6.572 4.709 1.00 0.00 C ATOM 0 H LEU A 49 -0.566 -5.640 1.876 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.917 -4.020 3.958 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.244 -6.423 4.637 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.433 -5.588 5.617 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.284 -7.075 3.142 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.686 -9.076 4.521 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.955 -8.673 4.420 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.876 -8.284 5.893 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.377 -7.330 4.431 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.631 -6.459 5.793 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -3.913 -5.621 4.249 1.00 0.00 H new ATOM 717 N CYS A 50 0.353 -3.084 4.692 1.00 0.00 N ATOM 718 CA CYS A 50 1.612 -2.344 4.856 1.00 0.00 C ATOM 719 C CYS A 50 2.800 -3.315 4.997 1.00 0.00 C ATOM 720 O CYS A 50 2.613 -4.518 5.200 1.00 0.00 O ATOM 721 CB CYS A 50 1.565 -1.393 6.075 1.00 0.00 C ATOM 722 SG CYS A 50 -0.096 -0.815 6.577 1.00 0.00 S ATOM 0 H CYS A 50 -0.390 -2.794 5.328 1.00 0.00 H new ATOM 0 HA CYS A 50 1.747 -1.738 3.960 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.024 -1.900 6.924 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.180 -0.521 5.854 1.00 0.00 H new ATOM 727 N PRO A 51 4.042 -2.823 4.826 1.00 0.00 N ATOM 728 CA PRO A 51 5.249 -3.670 4.847 1.00 0.00 C ATOM 729 C PRO A 51 5.551 -4.274 6.224 1.00 0.00 C ATOM 730 O PRO A 51 6.711 -4.433 6.604 1.00 0.00 O ATOM 731 CB PRO A 51 6.368 -2.709 4.434 1.00 0.00 C ATOM 732 CG PRO A 51 5.846 -1.354 4.754 1.00 0.00 C ATOM 733 CD PRO A 51 4.369 -1.421 4.510 1.00 0.00 C ATOM 0 HA PRO A 51 5.133 -4.533 4.191 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.289 -2.917 4.979 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.598 -2.803 3.373 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.060 -1.086 5.789 1.00 0.00 H new ATOM 0 HG3 PRO A 51 6.313 -0.596 4.125 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.823 -0.726 5.148 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.119 -1.171 3.479 1.00 0.00 H new ATOM 741 N ARG A 52 4.508 -4.662 6.936 1.00 0.00 N ATOM 742 CA ARG A 52 4.646 -5.321 8.231 1.00 0.00 C ATOM 743 C ARG A 52 3.525 -6.328 8.427 1.00 0.00 C ATOM 744 O ARG A 52 3.744 -7.465 8.843 1.00 0.00 O ATOM 745 CB ARG A 52 4.616 -4.292 9.363 1.00 0.00 C ATOM 746 CG ARG A 52 5.947 -3.604 9.598 1.00 0.00 C ATOM 747 CD ARG A 52 5.851 -2.099 9.383 1.00 0.00 C ATOM 748 NE ARG A 52 4.757 -1.498 10.147 1.00 0.00 N ATOM 749 CZ ARG A 52 4.814 -1.221 11.450 1.00 0.00 C ATOM 750 NH1 ARG A 52 5.916 -1.481 12.151 1.00 0.00 N ATOM 751 NH2 ARG A 52 3.767 -0.668 12.049 1.00 0.00 N ATOM 0 H ARG A 52 3.542 -4.531 6.637 1.00 0.00 H new ATOM 0 HA ARG A 52 5.604 -5.840 8.252 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.862 -3.538 9.136 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.305 -4.787 10.283 1.00 0.00 H new ATOM 0 HG2 ARG A 52 6.286 -3.805 10.614 1.00 0.00 H new ATOM 0 HG3 ARG A 52 6.696 -4.021 8.924 1.00 0.00 H new ATOM 0 HD2 ARG A 52 6.793 -1.632 9.672 1.00 0.00 H new ATOM 0 HD3 ARG A 52 5.706 -1.894 8.322 1.00 0.00 H new ATOM 0 HE ARG A 52 3.894 -1.276 9.650 1.00 0.00 H new ATOM 0 HH11 ARG A 52 6.727 -1.896 11.692 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.949 -1.265 13.147 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.925 -0.457 11.513 1.00 0.00 H new ATOM 0 HH22 ARG A 52 3.804 -0.454 13.046 1.00 0.00 H new ATOM 765 N CYS A 53 2.328 -5.888 8.098 1.00 0.00 N ATOM 766 CA CYS A 53 1.116 -6.690 8.181 1.00 0.00 C ATOM 767 C CYS A 53 1.069 -7.712 7.053 1.00 0.00 C ATOM 768 O CYS A 53 0.123 -8.489 6.943 1.00 0.00 O ATOM 769 CB CYS A 53 -0.035 -5.710 8.063 1.00 0.00 C ATOM 770 SG CYS A 53 0.620 -4.026 7.900 1.00 0.00 S ATOM 0 H CYS A 53 2.163 -4.941 7.757 1.00 0.00 H new ATOM 0 HA CYS A 53 1.071 -7.251 9.114 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.650 -5.958 7.198 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.677 -5.779 8.941 1.00 0.00 H new ATOM 775 N THR A 54 2.060 -7.619 6.177 1.00 0.00 N ATOM 776 CA THR A 54 2.147 -8.422 4.968 1.00 0.00 C ATOM 777 C THR A 54 2.322 -9.910 5.256 1.00 0.00 C ATOM 778 O THR A 54 3.408 -10.468 5.086 1.00 0.00 O ATOM 779 CB THR A 54 3.317 -7.926 4.114 1.00 0.00 C ATOM 780 OG1 THR A 54 4.043 -6.923 4.840 1.00 0.00 O ATOM 781 CG2 THR A 54 2.809 -7.334 2.819 1.00 0.00 C ATOM 0 H THR A 54 2.840 -6.971 6.290 1.00 0.00 H new ATOM 0 HA THR A 54 1.203 -8.308 4.435 1.00 0.00 H new ATOM 0 HB THR A 54 3.970 -8.768 3.887 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.524 -6.092 4.858 1.00 0.00 H new ATOM 0 HG21 THR A 54 3.652 -6.986 2.223 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.260 -8.094 2.262 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.148 -6.495 3.037 1.00 0.00 H new ATOM 789 N CYS A 55 1.240 -10.534 5.686 1.00 0.00 N ATOM 790 CA CYS A 55 1.220 -11.948 6.007 1.00 0.00 C ATOM 791 C CYS A 55 -0.201 -12.361 6.372 1.00 0.00 C ATOM 792 O CYS A 55 -0.887 -11.646 7.108 1.00 0.00 O ATOM 793 CB CYS A 55 2.169 -12.243 7.171 1.00 0.00 C ATOM 794 SG CYS A 55 3.373 -13.548 6.831 1.00 0.00 S ATOM 0 H CYS A 55 0.343 -10.068 5.823 1.00 0.00 H new ATOM 0 HA CYS A 55 1.553 -12.518 5.139 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.704 -11.329 7.430 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.580 -12.526 8.043 1.00 0.00 H new ATOM 0 HG CYS A 55 4.130 -13.722 7.873 1.00 0.00 H new ATOM 800 N PRO A 56 -0.692 -13.480 5.815 1.00 0.00 N ATOM 801 CA PRO A 56 -2.057 -13.954 6.068 1.00 0.00 C ATOM 802 C PRO A 56 -2.273 -14.265 7.543 1.00 0.00 C ATOM 803 O PRO A 56 -3.325 -13.965 8.110 1.00 0.00 O ATOM 804 CB PRO A 56 -2.165 -15.225 5.224 1.00 0.00 C ATOM 805 CG PRO A 56 -1.095 -15.095 4.197 1.00 0.00 C ATOM 806 CD PRO A 56 0.022 -14.346 4.864 1.00 0.00 C ATOM 0 HA PRO A 56 -2.809 -13.208 5.812 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.021 -16.117 5.833 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.148 -15.310 4.761 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -0.760 -16.074 3.855 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.457 -14.558 3.320 1.00 0.00 H new ATOM 0 HD2 PRO A 56 0.715 -15.018 5.370 1.00 0.00 H new ATOM 0 HD3 PRO A 56 0.605 -13.767 4.148 1.00 0.00 H new ATOM 814 N ALA A 57 -1.208 -14.714 8.181 1.00 0.00 N ATOM 815 CA ALA A 57 -1.193 -14.912 9.614 1.00 0.00 C ATOM 816 C ALA A 57 0.162 -14.495 10.161 1.00 0.00 C ATOM 817 O ALA A 57 1.159 -14.534 9.440 1.00 0.00 O ATOM 818 CB ALA A 57 -1.494 -16.363 9.958 1.00 0.00 C ATOM 0 H ALA A 57 -0.330 -14.951 7.718 1.00 0.00 H new ATOM 0 HA ALA A 57 -1.968 -14.297 10.072 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -1.478 -16.491 11.040 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -2.479 -16.631 9.575 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -0.741 -17.008 9.505 1.00 0.00 H new ATOM 824 N LEU A 58 0.202 -14.073 11.417 1.00 0.00 N ATOM 825 CA LEU A 58 1.456 -13.652 12.032 1.00 0.00 C ATOM 826 C LEU A 58 2.363 -14.858 12.233 1.00 0.00 C ATOM 827 O LEU A 58 3.579 -14.780 12.051 1.00 0.00 O ATOM 828 CB LEU A 58 1.193 -12.956 13.370 1.00 0.00 C ATOM 829 CG LEU A 58 0.450 -11.618 13.269 1.00 0.00 C ATOM 830 CD1 LEU A 58 0.315 -10.979 14.641 1.00 0.00 C ATOM 831 CD2 LEU A 58 1.168 -10.677 12.313 1.00 0.00 C ATOM 0 H LEU A 58 -0.613 -14.013 12.028 1.00 0.00 H new ATOM 0 HA LEU A 58 1.950 -12.942 11.369 1.00 0.00 H new ATOM 0 HB2 LEU A 58 0.616 -13.628 14.005 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.147 -12.788 13.869 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.549 -11.810 12.877 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.215 -10.031 14.550 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.243 -11.645 15.299 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.306 -10.803 15.059 1.00 0.00 H new ATOM 0 HD21 LEU A 58 0.625 -9.733 12.255 1.00 0.00 H new ATOM 0 HD22 LEU A 58 2.179 -10.492 12.675 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.214 -11.130 11.323 1.00 0.00 H new ATOM 843 N LYS A 59 1.747 -15.992 12.520 1.00 0.00 N ATOM 844 CA LYS A 59 2.473 -17.237 12.676 1.00 0.00 C ATOM 845 C LYS A 59 1.957 -18.284 11.692 1.00 0.00 C ATOM 846 O LYS A 59 1.530 -19.369 12.089 1.00 0.00 O ATOM 847 CB LYS A 59 2.334 -17.747 14.113 1.00 0.00 C ATOM 848 CG LYS A 59 3.498 -18.607 14.576 1.00 0.00 C ATOM 849 CD LYS A 59 3.270 -19.135 15.982 1.00 0.00 C ATOM 850 CE LYS A 59 2.230 -20.243 16.000 1.00 0.00 C ATOM 851 NZ LYS A 59 1.333 -20.143 17.183 1.00 0.00 N ATOM 0 H LYS A 59 0.739 -16.074 12.650 1.00 0.00 H new ATOM 0 HA LYS A 59 3.527 -17.056 12.465 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.237 -16.893 14.783 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.413 -18.324 14.196 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.631 -19.443 13.889 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.418 -18.023 14.550 1.00 0.00 H new ATOM 0 HD2 LYS A 59 4.210 -19.510 16.388 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.946 -18.320 16.630 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.635 -20.197 15.088 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.731 -21.211 16.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 0.638 -20.916 17.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.898 -20.212 18.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.835 -19.230 17.165 1.00 0.00 H new ATOM 865 N GLY A 60 2.001 -17.964 10.406 1.00 0.00 N ATOM 866 CA GLY A 60 1.547 -18.904 9.397 1.00 0.00 C ATOM 867 C GLY A 60 0.919 -18.214 8.202 1.00 0.00 C ATOM 868 O GLY A 60 1.210 -17.052 7.923 1.00 0.00 O ATOM 0 H GLY A 60 2.341 -17.074 10.043 1.00 0.00 H new ATOM 0 HA2 GLY A 60 2.390 -19.508 9.062 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.822 -19.587 9.841 1.00 0.00 H new ATOM 872 N LYS A 61 0.043 -18.926 7.505 1.00 0.00 N ATOM 873 CA LYS A 61 -0.635 -18.381 6.337 1.00 0.00 C ATOM 874 C LYS A 61 -2.090 -18.846 6.304 1.00 0.00 C ATOM 875 O LYS A 61 -2.458 -19.711 7.130 1.00 0.00 O ATOM 876 CB LYS A 61 0.083 -18.814 5.056 1.00 0.00 C ATOM 877 CG LYS A 61 1.210 -17.881 4.643 1.00 0.00 C ATOM 878 CD LYS A 61 2.545 -18.607 4.578 1.00 0.00 C ATOM 879 CE LYS A 61 3.472 -17.974 3.557 1.00 0.00 C ATOM 880 NZ LYS A 61 4.592 -17.239 4.199 1.00 0.00 N ATOM 881 OXT LYS A 61 -2.860 -18.354 5.452 1.00 0.00 O ATOM 0 H LYS A 61 -0.215 -19.887 7.730 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.615 -17.293 6.401 1.00 0.00 H new ATOM 0 HB2 LYS A 61 0.486 -19.817 5.197 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.643 -18.874 4.245 1.00 0.00 H new ATOM 0 HG2 LYS A 61 0.984 -17.446 3.669 1.00 0.00 H new ATOM 0 HG3 LYS A 61 1.278 -17.056 5.352 1.00 0.00 H new ATOM 0 HD2 LYS A 61 3.018 -18.590 5.560 1.00 0.00 H new ATOM 0 HD3 LYS A 61 2.379 -19.653 4.322 1.00 0.00 H new ATOM 0 HE2 LYS A 61 3.874 -18.749 2.904 1.00 0.00 H new ATOM 0 HE3 LYS A 61 2.904 -17.290 2.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 5.200 -16.823 3.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 4.210 -16.483 4.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 5.151 -17.896 4.780 1.00 0.00 H new TER 895 LYS A 61 HETATM 896 ZN ZN A 62 -1.038 -2.545 7.580 1.00 0.00 ZN HETATM 897 ZN ZN A 63 3.740 7.499 -2.115 1.00 0.00 ZN