USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=12 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 54 THR OG1 : rot 113:sc= 0.27 USER MOD Set 1.2: A 55 CYS SG : rot 180:sc= -2! USER MOD Set 2.1: A 7 HIS : no HD1:sc= -0.0118 X(o=-3.4,f=-3) USER MOD Set 2.2: A 8 HIS : no HD1:sc= -4.29! K(o=-3.4!,f=-5.1) USER MOD Set 2.3: A 23 CYS SG : rot 180:sc= 0.204 USER MOD Set 2.4: A 30 SER OG : rot -98:sc= 0.686 USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.0973 (180deg=-0.937) USER MOD Single : A 5 SER OG : rot -120:sc= 0.394 USER MOD Single : A 9 MET CE :methyl 147:sc= 0 (180deg=-0.698) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 57:sc= 1.34 USER MOD Single : A 29 SER OG : rot 129:sc= 0.0537 USER MOD Single : A 31 TYR OH : rot -110:sc= 0.749 USER MOD Single : A 34 HIS :FLIP no HE2:sc= 0.383 F(o=-1.5,f=0.38) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.115 K(o=-0.12,f=-2.9!) USER MOD Single : A 59 LYS NZ :NH3+ 149:sc= -0.332 (180deg=-1.3!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.130 5.223 13.358 1.00 0.00 N ATOM 2 CA GLY A 1 -4.135 5.509 14.410 1.00 0.00 C ATOM 3 C GLY A 1 -5.188 6.489 13.940 1.00 0.00 C ATOM 4 O GLY A 1 -5.285 6.770 12.744 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.077 4.197 13.198 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.407 5.697 12.475 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.200 5.574 13.662 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.616 4.579 14.714 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.633 5.911 15.290 1.00 0.00 H new ATOM 10 N PRO A 2 -5.983 7.049 14.863 1.00 0.00 N ATOM 11 CA PRO A 2 -7.028 8.018 14.523 1.00 0.00 C ATOM 12 C PRO A 2 -6.453 9.356 14.066 1.00 0.00 C ATOM 13 O PRO A 2 -5.298 9.680 14.364 1.00 0.00 O ATOM 14 CB PRO A 2 -7.796 8.191 15.835 1.00 0.00 C ATOM 15 CG PRO A 2 -6.817 7.841 16.901 1.00 0.00 C ATOM 16 CD PRO A 2 -5.921 6.785 16.313 1.00 0.00 C ATOM 0 HA PRO A 2 -7.645 7.673 13.693 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.157 9.213 15.950 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.669 7.539 15.871 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.242 8.716 17.204 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.326 7.470 17.791 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.902 6.866 16.693 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.272 5.781 16.554 1.00 0.00 H new ATOM 24 N LEU A 3 -7.264 10.115 13.334 1.00 0.00 N ATOM 25 CA LEU A 3 -6.878 11.432 12.833 1.00 0.00 C ATOM 26 C LEU A 3 -5.724 11.338 11.835 1.00 0.00 C ATOM 27 O LEU A 3 -5.497 10.287 11.232 1.00 0.00 O ATOM 28 CB LEU A 3 -6.515 12.369 13.992 1.00 0.00 C ATOM 29 CG LEU A 3 -7.391 13.614 14.107 1.00 0.00 C ATOM 30 CD1 LEU A 3 -8.744 13.255 14.698 1.00 0.00 C ATOM 31 CD2 LEU A 3 -6.702 14.676 14.948 1.00 0.00 C ATOM 0 H LEU A 3 -8.209 9.834 13.071 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.737 11.848 12.307 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.578 11.810 14.926 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.477 12.682 13.877 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.549 14.021 13.108 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.358 14.153 14.774 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.241 12.529 14.055 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.605 12.825 15.690 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.342 15.556 15.019 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.514 14.283 15.947 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.756 14.952 14.482 1.00 0.00 H new ATOM 43 N GLY A 4 -5.098 12.474 11.561 1.00 0.00 N ATOM 44 CA GLY A 4 -4.082 12.539 10.531 1.00 0.00 C ATOM 45 C GLY A 4 -4.629 13.217 9.297 1.00 0.00 C ATOM 46 O GLY A 4 -4.327 14.377 9.027 1.00 0.00 O ATOM 0 H GLY A 4 -5.278 13.358 12.038 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.215 13.086 10.900 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.742 11.534 10.282 1.00 0.00 H new ATOM 50 N SER A 5 -5.594 12.559 8.682 1.00 0.00 N ATOM 51 CA SER A 5 -6.381 13.160 7.619 1.00 0.00 C ATOM 52 C SER A 5 -7.830 12.718 7.777 1.00 0.00 C ATOM 53 O SER A 5 -8.746 13.539 7.826 1.00 0.00 O ATOM 54 CB SER A 5 -5.838 12.761 6.243 1.00 0.00 C ATOM 55 OG SER A 5 -5.025 11.598 6.320 1.00 0.00 O ATOM 0 H SER A 5 -5.854 11.598 8.903 1.00 0.00 H new ATOM 0 HA SER A 5 -6.319 14.246 7.690 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.669 12.580 5.561 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.258 13.585 5.827 1.00 0.00 H new ATOM 0 HG SER A 5 -4.122 11.808 6.002 1.00 0.00 H new ATOM 61 N ASP A 6 -7.995 11.419 8.008 1.00 0.00 N ATOM 62 CA ASP A 6 -9.294 10.823 8.312 1.00 0.00 C ATOM 63 C ASP A 6 -9.078 9.365 8.692 1.00 0.00 C ATOM 64 O ASP A 6 -8.033 9.023 9.251 1.00 0.00 O ATOM 65 CB ASP A 6 -10.244 10.919 7.112 1.00 0.00 C ATOM 66 CG ASP A 6 -11.700 10.811 7.519 1.00 0.00 C ATOM 67 OD1 ASP A 6 -12.148 11.595 8.379 1.00 0.00 O ATOM 68 OD2 ASP A 6 -12.396 9.920 6.992 1.00 0.00 O ATOM 0 H ASP A 6 -7.229 10.746 7.990 1.00 0.00 H new ATOM 0 HA ASP A 6 -9.753 11.366 9.138 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -10.082 11.867 6.599 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -10.008 10.127 6.401 1.00 0.00 H new ATOM 73 N HIS A 7 -9.950 8.489 8.216 1.00 0.00 N ATOM 74 CA HIS A 7 -9.708 7.066 8.328 1.00 0.00 C ATOM 75 C HIS A 7 -8.779 6.649 7.212 1.00 0.00 C ATOM 76 O HIS A 7 -9.001 7.012 6.053 1.00 0.00 O ATOM 77 CB HIS A 7 -11.015 6.274 8.274 1.00 0.00 C ATOM 78 CG HIS A 7 -10.844 4.832 8.635 1.00 0.00 C ATOM 79 ND1 HIS A 7 -11.121 4.372 9.900 1.00 0.00 N ATOM 80 CD2 HIS A 7 -10.420 3.799 7.870 1.00 0.00 C ATOM 81 CE1 HIS A 7 -10.863 3.074 9.876 1.00 0.00 C ATOM 82 NE2 HIS A 7 -10.435 2.681 8.666 1.00 0.00 N ATOM 0 H HIS A 7 -10.824 8.739 7.753 1.00 0.00 H new ATOM 0 HA HIS A 7 -9.247 6.852 9.292 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -11.737 6.729 8.953 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -11.434 6.344 7.270 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -10.126 3.846 6.832 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -10.982 2.414 10.723 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -10.172 1.735 8.391 1.00 0.00 H new ATOM 90 N HIS A 8 -7.624 6.139 7.618 1.00 0.00 N ATOM 91 CA HIS A 8 -6.508 5.934 6.713 1.00 0.00 C ATOM 92 C HIS A 8 -5.930 7.286 6.328 1.00 0.00 C ATOM 93 O HIS A 8 -6.311 8.320 6.880 1.00 0.00 O ATOM 94 CB HIS A 8 -6.916 5.136 5.464 1.00 0.00 C ATOM 95 CG HIS A 8 -6.748 3.661 5.623 1.00 0.00 C ATOM 96 ND1 HIS A 8 -7.724 2.885 6.195 1.00 0.00 N ATOM 97 CD2 HIS A 8 -5.703 2.876 5.282 1.00 0.00 C ATOM 98 CE1 HIS A 8 -7.254 1.654 6.189 1.00 0.00 C ATOM 99 NE2 HIS A 8 -6.031 1.596 5.647 1.00 0.00 N ATOM 0 H HIS A 8 -7.438 5.858 8.581 1.00 0.00 H new ATOM 0 HA HIS A 8 -5.750 5.341 7.225 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.958 5.352 5.228 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.320 5.473 4.616 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.785 3.196 4.812 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.789 0.798 6.574 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.456 0.762 5.529 1.00 0.00 H new ATOM 107 N MET A 9 -4.965 7.275 5.446 1.00 0.00 N ATOM 108 CA MET A 9 -4.293 8.499 5.054 1.00 0.00 C ATOM 109 C MET A 9 -4.820 9.007 3.721 1.00 0.00 C ATOM 110 O MET A 9 -4.938 8.251 2.756 1.00 0.00 O ATOM 111 CB MET A 9 -2.785 8.271 4.973 1.00 0.00 C ATOM 112 CG MET A 9 -2.151 7.911 6.304 1.00 0.00 C ATOM 113 SD MET A 9 -0.754 6.783 6.127 1.00 0.00 S ATOM 114 CE MET A 9 -0.137 6.772 7.808 1.00 0.00 C ATOM 0 H MET A 9 -4.622 6.434 4.982 1.00 0.00 H new ATOM 0 HA MET A 9 -4.497 9.256 5.811 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.585 7.473 4.258 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.310 9.173 4.586 1.00 0.00 H new ATOM 0 HG2 MET A 9 -1.817 8.822 6.801 1.00 0.00 H new ATOM 0 HG3 MET A 9 -2.902 7.454 6.948 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.278 5.791 8.037 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.640 7.529 7.915 1.00 0.00 H new ATOM 0 HE3 MET A 9 -0.953 6.990 8.497 1.00 0.00 H new ATOM 124 N GLU A 10 -5.088 10.302 3.653 1.00 0.00 N ATOM 125 CA GLU A 10 -5.521 10.921 2.407 1.00 0.00 C ATOM 126 C GLU A 10 -4.310 11.232 1.541 1.00 0.00 C ATOM 127 O GLU A 10 -4.433 11.576 0.364 1.00 0.00 O ATOM 128 CB GLU A 10 -6.313 12.195 2.685 1.00 0.00 C ATOM 129 CG GLU A 10 -7.672 11.935 3.310 1.00 0.00 C ATOM 130 CD GLU A 10 -8.657 11.336 2.329 1.00 0.00 C ATOM 131 OE1 GLU A 10 -8.503 10.146 1.974 1.00 0.00 O ATOM 132 OE2 GLU A 10 -9.590 12.056 1.908 1.00 0.00 O ATOM 0 H GLU A 10 -5.014 10.944 4.442 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.171 10.225 1.877 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.733 12.837 3.348 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.449 12.741 1.751 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.555 11.262 4.159 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.075 12.871 3.698 1.00 0.00 H new ATOM 139 N PHE A 11 -3.143 11.010 2.119 1.00 0.00 N ATOM 140 CA PHE A 11 -1.880 11.147 1.422 1.00 0.00 C ATOM 141 C PHE A 11 -0.945 10.046 1.892 1.00 0.00 C ATOM 142 O PHE A 11 -0.942 9.698 3.071 1.00 0.00 O ATOM 143 CB PHE A 11 -1.250 12.522 1.692 1.00 0.00 C ATOM 144 CG PHE A 11 -0.874 12.753 3.133 1.00 0.00 C ATOM 145 CD1 PHE A 11 -1.841 13.045 4.081 1.00 0.00 C ATOM 146 CD2 PHE A 11 0.451 12.676 3.537 1.00 0.00 C ATOM 147 CE1 PHE A 11 -1.497 13.253 5.403 1.00 0.00 C ATOM 148 CE2 PHE A 11 0.801 12.883 4.857 1.00 0.00 C ATOM 149 CZ PHE A 11 -0.175 13.173 5.793 1.00 0.00 C ATOM 0 H PHE A 11 -3.046 10.727 3.094 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.051 11.063 0.349 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.359 12.630 1.073 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.950 13.298 1.381 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.877 13.111 3.783 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.218 12.451 2.811 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.262 13.478 6.131 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.836 12.818 5.158 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.096 13.336 6.826 1.00 0.00 H new ATOM 159 N CYS A 12 -0.154 9.502 0.988 1.00 0.00 N ATOM 160 CA CYS A 12 0.795 8.475 1.365 1.00 0.00 C ATOM 161 C CYS A 12 1.909 9.107 2.183 1.00 0.00 C ATOM 162 O CYS A 12 2.531 10.072 1.746 1.00 0.00 O ATOM 163 CB CYS A 12 1.331 7.756 0.127 1.00 0.00 C ATOM 164 SG CYS A 12 3.112 7.519 0.085 1.00 0.00 S ATOM 0 H CYS A 12 -0.149 9.751 -0.001 1.00 0.00 H new ATOM 0 HA CYS A 12 0.301 7.721 1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.850 6.780 0.057 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.036 8.321 -0.757 1.00 0.00 H new ATOM 170 N ARG A 13 1.996 8.688 3.438 1.00 0.00 N ATOM 171 CA ARG A 13 2.861 9.322 4.437 1.00 0.00 C ATOM 172 C ARG A 13 4.283 9.588 3.931 1.00 0.00 C ATOM 173 O ARG A 13 4.957 10.501 4.407 1.00 0.00 O ATOM 174 CB ARG A 13 2.916 8.435 5.680 1.00 0.00 C ATOM 175 CG ARG A 13 3.732 9.018 6.819 1.00 0.00 C ATOM 176 CD ARG A 13 4.656 7.979 7.429 1.00 0.00 C ATOM 177 NE ARG A 13 3.973 6.706 7.671 1.00 0.00 N ATOM 178 CZ ARG A 13 3.294 6.422 8.785 1.00 0.00 C ATOM 179 NH1 ARG A 13 3.141 7.341 9.736 1.00 0.00 N ATOM 180 NH2 ARG A 13 2.767 5.215 8.945 1.00 0.00 N ATOM 0 H ARG A 13 1.467 7.894 3.799 1.00 0.00 H new ATOM 0 HA ARG A 13 2.428 10.295 4.667 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.900 8.254 6.030 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.335 7.467 5.405 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.320 9.860 6.453 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.062 9.406 7.586 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.504 7.814 6.764 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.057 8.359 8.369 1.00 0.00 H new ATOM 0 HE ARG A 13 4.019 5.992 6.944 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.544 8.270 9.617 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.621 7.116 10.584 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.881 4.508 8.219 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.248 4.994 9.795 1.00 0.00 H new ATOM 194 N VAL A 14 4.765 8.748 3.035 1.00 0.00 N ATOM 195 CA VAL A 14 6.151 8.822 2.604 1.00 0.00 C ATOM 196 C VAL A 14 6.393 9.944 1.591 1.00 0.00 C ATOM 197 O VAL A 14 7.356 10.697 1.724 1.00 0.00 O ATOM 198 CB VAL A 14 6.612 7.477 2.013 1.00 0.00 C ATOM 199 CG1 VAL A 14 8.080 7.523 1.619 1.00 0.00 C ATOM 200 CG2 VAL A 14 6.356 6.358 3.012 1.00 0.00 C ATOM 0 H VAL A 14 4.221 8.008 2.592 1.00 0.00 H new ATOM 0 HA VAL A 14 6.740 9.049 3.493 1.00 0.00 H new ATOM 0 HB VAL A 14 6.036 7.282 1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.376 6.559 1.205 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.232 8.301 0.871 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.686 7.742 2.498 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.684 5.409 2.588 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.910 6.556 3.930 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.290 6.306 3.235 1.00 0.00 H new ATOM 210 N CYS A 15 5.557 10.040 0.565 1.00 0.00 N ATOM 211 CA CYS A 15 5.789 11.030 -0.481 1.00 0.00 C ATOM 212 C CYS A 15 4.788 12.185 -0.413 1.00 0.00 C ATOM 213 O CYS A 15 4.939 13.182 -1.118 1.00 0.00 O ATOM 214 CB CYS A 15 5.758 10.362 -1.857 1.00 0.00 C ATOM 215 SG CYS A 15 4.096 9.955 -2.471 1.00 0.00 S ATOM 0 H CYS A 15 4.729 9.459 0.434 1.00 0.00 H new ATOM 0 HA CYS A 15 6.778 11.458 -0.317 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.244 11.021 -2.576 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.348 9.447 -1.814 1.00 0.00 H new ATOM 220 N LYS A 16 3.782 12.040 0.449 1.00 0.00 N ATOM 221 CA LYS A 16 2.747 13.058 0.661 1.00 0.00 C ATOM 222 C LYS A 16 1.786 13.136 -0.525 1.00 0.00 C ATOM 223 O LYS A 16 0.845 13.932 -0.516 1.00 0.00 O ATOM 224 CB LYS A 16 3.366 14.432 0.947 1.00 0.00 C ATOM 225 CG LYS A 16 3.987 14.540 2.333 1.00 0.00 C ATOM 226 CD LYS A 16 5.388 15.128 2.276 1.00 0.00 C ATOM 227 CE LYS A 16 6.438 14.057 2.013 1.00 0.00 C ATOM 228 NZ LYS A 16 7.452 14.502 1.022 1.00 0.00 N ATOM 0 H LYS A 16 3.659 11.207 1.025 1.00 0.00 H new ATOM 0 HA LYS A 16 2.174 12.756 1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.130 14.641 0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.597 15.198 0.841 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.356 15.163 2.967 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.025 13.553 2.793 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.434 15.883 1.491 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.610 15.632 3.217 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.934 13.799 2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.950 13.152 1.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 8.147 13.743 0.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.983 14.724 0.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.937 15.350 1.378 1.00 0.00 H new ATOM 242 N ASP A 17 1.965 12.254 -1.499 1.00 0.00 N ATOM 243 CA ASP A 17 1.048 12.184 -2.626 1.00 0.00 C ATOM 244 C ASP A 17 -0.153 11.329 -2.262 1.00 0.00 C ATOM 245 O ASP A 17 -0.008 10.260 -1.659 1.00 0.00 O ATOM 246 CB ASP A 17 1.740 11.617 -3.869 1.00 0.00 C ATOM 247 CG ASP A 17 0.785 11.387 -5.027 1.00 0.00 C ATOM 248 OD1 ASP A 17 0.073 10.361 -5.029 1.00 0.00 O ATOM 249 OD2 ASP A 17 0.749 12.230 -5.947 1.00 0.00 O ATOM 0 H ASP A 17 2.732 11.582 -1.531 1.00 0.00 H new ATOM 0 HA ASP A 17 0.715 13.196 -2.858 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.527 12.302 -4.185 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.223 10.675 -3.611 1.00 0.00 H new ATOM 254 N GLY A 18 -1.333 11.812 -2.606 1.00 0.00 N ATOM 255 CA GLY A 18 -2.545 11.087 -2.314 1.00 0.00 C ATOM 256 C GLY A 18 -3.326 10.758 -3.566 1.00 0.00 C ATOM 257 O GLY A 18 -4.551 10.867 -3.586 1.00 0.00 O ATOM 0 H GLY A 18 -1.473 12.701 -3.086 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.298 10.165 -1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.168 11.679 -1.643 1.00 0.00 H new ATOM 261 N GLY A 19 -2.616 10.390 -4.621 1.00 0.00 N ATOM 262 CA GLY A 19 -3.265 10.064 -5.871 1.00 0.00 C ATOM 263 C GLY A 19 -3.711 8.618 -5.918 1.00 0.00 C ATOM 264 O GLY A 19 -4.728 8.254 -5.327 1.00 0.00 O ATOM 0 H GLY A 19 -1.599 10.311 -4.633 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.128 10.714 -6.012 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.581 10.259 -6.697 1.00 0.00 H new ATOM 268 N GLU A 20 -2.909 7.787 -6.561 1.00 0.00 N ATOM 269 CA GLU A 20 -3.177 6.360 -6.641 1.00 0.00 C ATOM 270 C GLU A 20 -2.727 5.672 -5.361 1.00 0.00 C ATOM 271 O GLU A 20 -1.664 5.054 -5.321 1.00 0.00 O ATOM 272 CB GLU A 20 -2.441 5.763 -7.838 1.00 0.00 C ATOM 273 CG GLU A 20 -3.355 5.064 -8.832 1.00 0.00 C ATOM 274 CD GLU A 20 -4.503 5.943 -9.289 1.00 0.00 C ATOM 275 OE1 GLU A 20 -4.267 6.871 -10.092 1.00 0.00 O ATOM 276 OE2 GLU A 20 -5.649 5.707 -8.849 1.00 0.00 O ATOM 0 H GLU A 20 -2.058 8.080 -7.040 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.249 6.206 -6.766 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.899 6.557 -8.352 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.698 5.051 -7.478 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.772 4.754 -9.699 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.755 4.158 -8.377 1.00 0.00 H new ATOM 283 N LEU A 21 -3.465 5.893 -4.289 1.00 0.00 N ATOM 284 CA LEU A 21 -3.056 5.422 -2.977 1.00 0.00 C ATOM 285 C LEU A 21 -3.327 3.941 -2.771 1.00 0.00 C ATOM 286 O LEU A 21 -4.344 3.402 -3.214 1.00 0.00 O ATOM 287 CB LEU A 21 -3.743 6.232 -1.883 1.00 0.00 C ATOM 288 CG LEU A 21 -2.942 7.439 -1.403 1.00 0.00 C ATOM 289 CD1 LEU A 21 -3.758 8.307 -0.468 1.00 0.00 C ATOM 290 CD2 LEU A 21 -1.682 6.972 -0.711 1.00 0.00 C ATOM 0 H LEU A 21 -4.352 6.396 -4.300 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.977 5.563 -2.918 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.709 6.575 -2.253 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.940 5.579 -1.033 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.679 8.041 -2.273 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.158 9.158 -0.145 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.646 8.666 -0.987 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.058 7.723 0.402 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.113 7.837 -0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.946 6.350 0.145 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.078 6.392 -1.408 1.00 0.00 H new ATOM 302 N LEU A 22 -2.418 3.310 -2.050 1.00 0.00 N ATOM 303 CA LEU A 22 -2.537 1.910 -1.692 1.00 0.00 C ATOM 304 C LEU A 22 -2.695 1.794 -0.179 1.00 0.00 C ATOM 305 O LEU A 22 -1.742 2.014 0.567 1.00 0.00 O ATOM 306 CB LEU A 22 -1.293 1.147 -2.161 1.00 0.00 C ATOM 307 CG LEU A 22 -1.516 -0.323 -2.525 1.00 0.00 C ATOM 308 CD1 LEU A 22 -2.477 -0.452 -3.696 1.00 0.00 C ATOM 309 CD2 LEU A 22 -0.188 -0.988 -2.848 1.00 0.00 C ATOM 0 H LEU A 22 -1.573 3.757 -1.695 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.411 1.476 -2.178 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.881 1.659 -3.030 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.540 1.198 -1.375 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.962 -0.827 -1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.619 -1.506 -3.936 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.436 -0.008 -3.430 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.066 0.065 -4.563 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.358 -2.033 -3.106 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.279 -0.478 -3.691 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.469 -0.930 -1.980 1.00 0.00 H new ATOM 321 N CYS A 23 -3.918 1.566 0.268 1.00 0.00 N ATOM 322 CA CYS A 23 -4.213 1.520 1.692 1.00 0.00 C ATOM 323 C CYS A 23 -4.208 0.087 2.202 1.00 0.00 C ATOM 324 O CYS A 23 -4.704 -0.820 1.528 1.00 0.00 O ATOM 325 CB CYS A 23 -5.574 2.161 1.963 1.00 0.00 C ATOM 326 SG CYS A 23 -5.908 3.629 0.962 1.00 0.00 S ATOM 0 H CYS A 23 -4.725 1.409 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.438 2.076 2.220 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.355 1.423 1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.633 2.432 3.017 1.00 0.00 H new ATOM 0 HG CYS A 23 -7.083 4.100 1.260 1.00 0.00 H new ATOM 332 N CYS A 24 -3.661 -0.112 3.395 1.00 0.00 N ATOM 333 CA CYS A 24 -3.616 -1.430 3.998 1.00 0.00 C ATOM 334 C CYS A 24 -5.025 -1.927 4.313 1.00 0.00 C ATOM 335 O CYS A 24 -5.945 -1.139 4.549 1.00 0.00 O ATOM 336 CB CYS A 24 -2.769 -1.409 5.274 1.00 0.00 C ATOM 337 SG CYS A 24 -2.745 -2.997 6.163 1.00 0.00 S ATOM 0 H CYS A 24 -3.243 0.626 3.961 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.157 -2.114 3.284 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.747 -1.132 5.016 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.151 -0.636 5.940 1.00 0.00 H new ATOM 342 N ASP A 25 -5.184 -3.240 4.314 1.00 0.00 N ATOM 343 CA ASP A 25 -6.466 -3.864 4.601 1.00 0.00 C ATOM 344 C ASP A 25 -6.617 -4.132 6.099 1.00 0.00 C ATOM 345 O ASP A 25 -7.676 -4.549 6.567 1.00 0.00 O ATOM 346 CB ASP A 25 -6.592 -5.173 3.818 1.00 0.00 C ATOM 347 CG ASP A 25 -7.954 -5.823 3.978 1.00 0.00 C ATOM 348 OD1 ASP A 25 -8.957 -5.236 3.518 1.00 0.00 O ATOM 349 OD2 ASP A 25 -8.029 -6.925 4.563 1.00 0.00 O ATOM 0 H ASP A 25 -4.433 -3.901 4.117 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.260 -3.183 4.294 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.409 -4.978 2.761 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -5.821 -5.867 4.153 1.00 0.00 H new ATOM 354 N THR A 26 -5.559 -3.886 6.852 1.00 0.00 N ATOM 355 CA THR A 26 -5.589 -4.137 8.284 1.00 0.00 C ATOM 356 C THR A 26 -5.297 -2.877 9.085 1.00 0.00 C ATOM 357 O THR A 26 -6.077 -2.491 9.962 1.00 0.00 O ATOM 358 CB THR A 26 -4.581 -5.229 8.678 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.790 -5.603 7.539 1.00 0.00 O ATOM 360 CG2 THR A 26 -5.304 -6.449 9.224 1.00 0.00 C ATOM 0 H THR A 26 -4.676 -3.516 6.501 1.00 0.00 H new ATOM 0 HA THR A 26 -6.598 -4.475 8.519 1.00 0.00 H new ATOM 0 HB THR A 26 -3.927 -4.832 9.455 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.339 -4.811 7.180 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.575 -7.212 9.498 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.881 -6.166 10.104 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.975 -6.845 8.462 1.00 0.00 H new ATOM 368 N CYS A 27 -4.178 -2.240 8.782 1.00 0.00 N ATOM 369 CA CYS A 27 -3.773 -1.037 9.479 1.00 0.00 C ATOM 370 C CYS A 27 -4.219 0.202 8.704 1.00 0.00 C ATOM 371 O CYS A 27 -4.379 0.153 7.483 1.00 0.00 O ATOM 372 CB CYS A 27 -2.252 -1.043 9.679 1.00 0.00 C ATOM 373 SG CYS A 27 -1.500 -2.707 9.621 1.00 0.00 S ATOM 0 H CYS A 27 -3.532 -2.541 8.052 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.252 -1.010 10.458 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.793 -0.421 8.911 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.021 -0.585 10.640 1.00 0.00 H new ATOM 378 N PRO A 28 -4.478 1.317 9.405 1.00 0.00 N ATOM 379 CA PRO A 28 -4.933 2.554 8.774 1.00 0.00 C ATOM 380 C PRO A 28 -3.786 3.320 8.112 1.00 0.00 C ATOM 381 O PRO A 28 -3.638 4.532 8.296 1.00 0.00 O ATOM 382 CB PRO A 28 -5.522 3.348 9.941 1.00 0.00 C ATOM 383 CG PRO A 28 -4.781 2.873 11.143 1.00 0.00 C ATOM 384 CD PRO A 28 -4.388 1.444 10.871 1.00 0.00 C ATOM 0 HA PRO A 28 -5.646 2.371 7.970 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.391 4.420 9.795 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.592 3.168 10.041 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -3.900 3.489 11.323 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.405 2.940 12.034 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -3.380 1.233 11.228 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.056 0.745 11.373 1.00 0.00 H new ATOM 392 N SER A 29 -2.989 2.607 7.330 1.00 0.00 N ATOM 393 CA SER A 29 -1.866 3.200 6.633 1.00 0.00 C ATOM 394 C SER A 29 -2.106 3.202 5.127 1.00 0.00 C ATOM 395 O SER A 29 -2.495 2.187 4.548 1.00 0.00 O ATOM 396 CB SER A 29 -0.588 2.426 6.958 1.00 0.00 C ATOM 397 OG SER A 29 -0.882 1.210 7.632 1.00 0.00 O ATOM 0 H SER A 29 -3.104 1.607 7.164 1.00 0.00 H new ATOM 0 HA SER A 29 -1.757 4.232 6.965 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.045 2.213 6.037 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.065 3.040 7.578 1.00 0.00 H new ATOM 0 HG SER A 29 -0.426 0.468 7.182 1.00 0.00 H new ATOM 403 N SER A 30 -1.841 4.333 4.496 1.00 0.00 N ATOM 404 CA SER A 30 -1.962 4.450 3.056 1.00 0.00 C ATOM 405 C SER A 30 -0.608 4.804 2.456 1.00 0.00 C ATOM 406 O SER A 30 0.015 5.797 2.840 1.00 0.00 O ATOM 407 CB SER A 30 -3.008 5.502 2.694 1.00 0.00 C ATOM 408 OG SER A 30 -4.185 5.334 3.472 1.00 0.00 O ATOM 0 H SER A 30 -1.539 5.188 4.963 1.00 0.00 H new ATOM 0 HA SER A 30 -2.289 3.495 2.645 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.599 6.499 2.857 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.254 5.427 1.635 1.00 0.00 H new ATOM 0 HG SER A 30 -4.852 4.838 2.953 1.00 0.00 H new ATOM 414 N TYR A 31 -0.101 3.922 1.616 1.00 0.00 N ATOM 415 CA TYR A 31 1.228 4.073 1.058 1.00 0.00 C ATOM 416 C TYR A 31 1.172 4.034 -0.470 1.00 0.00 C ATOM 417 O TYR A 31 0.114 4.245 -1.065 1.00 0.00 O ATOM 418 CB TYR A 31 2.130 2.956 1.582 1.00 0.00 C ATOM 419 CG TYR A 31 2.574 3.156 3.011 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.223 4.320 3.395 1.00 0.00 C ATOM 421 CD2 TYR A 31 2.342 2.182 3.974 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.631 4.510 4.698 1.00 0.00 C ATOM 423 CE2 TYR A 31 2.749 2.366 5.280 1.00 0.00 C ATOM 424 CZ TYR A 31 3.393 3.531 5.636 1.00 0.00 C ATOM 425 OH TYR A 31 3.801 3.719 6.936 1.00 0.00 O ATOM 0 H TYR A 31 -0.595 3.086 1.303 1.00 0.00 H new ATOM 0 HA TYR A 31 1.635 5.037 1.362 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.600 2.007 1.505 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.011 2.882 0.944 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.412 5.090 2.661 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.836 1.269 3.697 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.135 5.422 4.981 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.564 1.601 6.019 1.00 0.00 H new ATOM 0 HH TYR A 31 4.546 3.114 7.136 1.00 0.00 H new ATOM 435 N HIS A 32 2.288 3.673 -1.091 1.00 0.00 N ATOM 436 CA HIS A 32 2.347 3.487 -2.532 1.00 0.00 C ATOM 437 C HIS A 32 3.082 2.195 -2.847 1.00 0.00 C ATOM 438 O HIS A 32 3.426 1.446 -1.942 1.00 0.00 O ATOM 439 CB HIS A 32 3.050 4.663 -3.208 1.00 0.00 C ATOM 440 CG HIS A 32 2.120 5.751 -3.644 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.289 7.048 -3.244 1.00 0.00 N ATOM 442 CD2 HIS A 32 1.030 5.678 -4.440 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.306 7.740 -3.799 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.514 6.947 -4.537 1.00 0.00 N ATOM 0 H HIS A 32 3.172 3.502 -0.612 1.00 0.00 H new ATOM 0 HA HIS A 32 1.329 3.434 -2.917 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.785 5.080 -2.519 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.598 4.297 -4.076 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.638 4.789 -4.911 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.161 8.803 -3.674 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.310 7.231 -5.067 1.00 0.00 H new ATOM 452 N ILE A 33 3.346 1.949 -4.119 1.00 0.00 N ATOM 453 CA ILE A 33 4.054 0.741 -4.520 1.00 0.00 C ATOM 454 C ILE A 33 5.564 0.959 -4.516 1.00 0.00 C ATOM 455 O ILE A 33 6.341 0.016 -4.673 1.00 0.00 O ATOM 456 CB ILE A 33 3.613 0.262 -5.917 1.00 0.00 C ATOM 457 CG1 ILE A 33 3.700 1.402 -6.941 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.203 -0.296 -5.856 1.00 0.00 C ATOM 459 CD1 ILE A 33 3.742 0.921 -8.376 1.00 0.00 C ATOM 0 H ILE A 33 3.083 2.564 -4.889 1.00 0.00 H new ATOM 0 HA ILE A 33 3.801 -0.028 -3.790 1.00 0.00 H new ATOM 0 HB ILE A 33 4.290 -0.529 -6.239 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.842 2.062 -6.812 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.592 1.995 -6.738 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.901 -0.632 -6.848 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.174 -1.138 -5.164 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.519 0.480 -5.512 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.803 1.779 -9.046 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.615 0.284 -8.521 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.838 0.353 -8.596 1.00 0.00 H new ATOM 470 N HIS A 34 5.972 2.213 -4.394 1.00 0.00 N ATOM 471 CA HIS A 34 7.388 2.565 -4.438 1.00 0.00 C ATOM 472 C HIS A 34 7.773 3.467 -3.267 1.00 0.00 C ATOM 473 O HIS A 34 8.891 3.981 -3.208 1.00 0.00 O ATOM 474 CB HIS A 34 7.733 3.255 -5.769 1.00 0.00 C ATOM 475 CG HIS A 34 6.680 4.205 -6.263 1.00 0.00 C ATOM 476 ND1 HIS A 34 5.975 5.141 -5.583 1.00 0.00 N flip ATOM 477 CD2 HIS A 34 6.288 4.220 -7.579 1.00 0.00 C flip ATOM 478 CE1 HIS A 34 5.140 5.746 -6.483 1.00 0.00 C flip ATOM 479 NE2 HIS A 34 5.363 5.159 -7.668 1.00 0.00 N flip ATOM 0 H HIS A 34 5.344 3.006 -4.264 1.00 0.00 H new ATOM 0 HA HIS A 34 7.960 1.641 -4.359 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.670 3.799 -5.651 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.902 2.491 -6.528 1.00 0.00 H new ATOM 0 HD1 HIS A 34 6.052 5.354 -4.589 1.00 0.00 H new ATOM 0 HD2 HIS A 34 6.659 3.594 -8.377 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.438 6.541 -6.279 1.00 0.00 H new ATOM 487 N CYS A 35 6.857 3.631 -2.320 1.00 0.00 N ATOM 488 CA CYS A 35 7.119 4.450 -1.147 1.00 0.00 C ATOM 489 C CYS A 35 7.264 3.578 0.100 1.00 0.00 C ATOM 490 O CYS A 35 7.085 4.044 1.221 1.00 0.00 O ATOM 491 CB CYS A 35 6.006 5.487 -0.962 1.00 0.00 C ATOM 492 SG CYS A 35 5.703 6.527 -2.435 1.00 0.00 S ATOM 0 H CYS A 35 5.929 3.208 -2.343 1.00 0.00 H new ATOM 0 HA CYS A 35 8.060 4.980 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.083 4.971 -0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.261 6.132 -0.121 1.00 0.00 H new ATOM 497 N LEU A 36 7.661 2.333 -0.101 1.00 0.00 N ATOM 498 CA LEU A 36 7.927 1.428 1.011 1.00 0.00 C ATOM 499 C LEU A 36 9.350 0.898 0.918 1.00 0.00 C ATOM 500 O LEU A 36 10.145 1.372 0.101 1.00 0.00 O ATOM 501 CB LEU A 36 6.942 0.252 1.017 1.00 0.00 C ATOM 502 CG LEU A 36 5.726 0.399 0.103 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.583 -0.816 -0.800 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.467 0.586 0.929 1.00 0.00 C ATOM 0 H LEU A 36 7.807 1.923 -1.023 1.00 0.00 H new ATOM 0 HA LEU A 36 7.802 1.987 1.938 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.481 -0.651 0.730 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.590 0.103 2.038 1.00 0.00 H new ATOM 0 HG LEU A 36 5.872 1.280 -0.523 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.711 -0.691 -1.443 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.476 -0.919 -1.416 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.459 -1.710 -0.190 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.608 0.689 0.265 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.324 -0.280 1.575 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.563 1.483 1.541 1.00 0.00 H new ATOM 516 N ASN A 37 9.651 -0.139 1.689 1.00 0.00 N ATOM 517 CA ASN A 37 10.956 -0.781 1.612 1.00 0.00 C ATOM 518 C ASN A 37 11.022 -1.716 0.402 1.00 0.00 C ATOM 519 O ASN A 37 11.863 -1.524 -0.473 1.00 0.00 O ATOM 520 CB ASN A 37 11.283 -1.540 2.901 1.00 0.00 C ATOM 521 CG ASN A 37 12.712 -2.046 2.932 1.00 0.00 C ATOM 522 OD1 ASN A 37 12.967 -3.244 2.788 1.00 0.00 O ATOM 523 ND2 ASN A 37 13.654 -1.141 3.121 1.00 0.00 N ATOM 0 H ASN A 37 9.014 -0.551 2.370 1.00 0.00 H new ATOM 0 HA ASN A 37 11.706 0.000 1.490 1.00 0.00 H new ATOM 0 HB2 ASN A 37 11.114 -0.886 3.756 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.600 -2.383 3.005 1.00 0.00 H new ATOM 0 HD21 ASN A 37 14.634 -1.423 3.152 1.00 0.00 H new ATOM 0 HD22 ASN A 37 13.402 -0.159 3.236 1.00 0.00 H new ATOM 530 N PRO A 38 10.097 -2.694 0.279 1.00 0.00 N ATOM 531 CA PRO A 38 10.041 -3.564 -0.886 1.00 0.00 C ATOM 532 C PRO A 38 9.212 -2.950 -2.019 1.00 0.00 C ATOM 533 O PRO A 38 8.013 -2.712 -1.868 1.00 0.00 O ATOM 534 CB PRO A 38 9.369 -4.816 -0.331 1.00 0.00 C ATOM 535 CG PRO A 38 8.452 -4.321 0.738 1.00 0.00 C ATOM 536 CD PRO A 38 9.006 -3.006 1.228 1.00 0.00 C ATOM 0 HA PRO A 38 11.020 -3.749 -1.327 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.819 -5.346 -1.108 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.104 -5.513 0.071 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.442 -4.192 0.349 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.389 -5.040 1.555 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.243 -2.228 1.227 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.378 -3.087 2.249 1.00 0.00 H new ATOM 544 N PRO A 39 9.864 -2.585 -3.130 1.00 0.00 N ATOM 545 CA PRO A 39 9.201 -1.929 -4.257 1.00 0.00 C ATOM 546 C PRO A 39 8.392 -2.910 -5.103 1.00 0.00 C ATOM 547 O PRO A 39 8.945 -3.818 -5.728 1.00 0.00 O ATOM 548 CB PRO A 39 10.358 -1.341 -5.078 1.00 0.00 C ATOM 549 CG PRO A 39 11.586 -1.528 -4.245 1.00 0.00 C ATOM 550 CD PRO A 39 11.305 -2.701 -3.355 1.00 0.00 C ATOM 0 HA PRO A 39 8.485 -1.180 -3.920 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.455 -1.850 -6.037 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.188 -0.286 -5.293 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.458 -1.714 -4.872 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.799 -0.635 -3.658 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.567 -3.645 -3.832 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.868 -2.648 -2.423 1.00 0.00 H new ATOM 558 N LEU A 40 7.089 -2.689 -5.162 1.00 0.00 N ATOM 559 CA LEU A 40 6.214 -3.505 -5.989 1.00 0.00 C ATOM 560 C LEU A 40 5.978 -2.805 -7.322 1.00 0.00 C ATOM 561 O LEU A 40 5.636 -1.625 -7.351 1.00 0.00 O ATOM 562 CB LEU A 40 4.875 -3.768 -5.285 1.00 0.00 C ATOM 563 CG LEU A 40 4.858 -3.504 -3.776 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.506 -2.957 -3.346 1.00 0.00 C ATOM 565 CD2 LEU A 40 5.187 -4.775 -3.004 1.00 0.00 C ATOM 0 H LEU A 40 6.613 -1.949 -4.646 1.00 0.00 H new ATOM 0 HA LEU A 40 6.696 -4.467 -6.162 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.111 -3.147 -5.753 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.592 -4.806 -5.457 1.00 0.00 H new ATOM 0 HG LEU A 40 5.621 -2.759 -3.551 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.512 -2.775 -2.271 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.308 -2.022 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.727 -3.681 -3.587 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.170 -4.566 -1.934 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.449 -5.543 -3.236 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.178 -5.127 -3.289 1.00 0.00 H new ATOM 577 N PRO A 41 6.282 -3.477 -8.442 1.00 0.00 N ATOM 578 CA PRO A 41 6.188 -2.869 -9.776 1.00 0.00 C ATOM 579 C PRO A 41 4.747 -2.596 -10.194 1.00 0.00 C ATOM 580 O PRO A 41 4.485 -1.695 -10.994 1.00 0.00 O ATOM 581 CB PRO A 41 6.829 -3.913 -10.698 1.00 0.00 C ATOM 582 CG PRO A 41 6.738 -5.198 -9.948 1.00 0.00 C ATOM 583 CD PRO A 41 6.844 -4.838 -8.495 1.00 0.00 C ATOM 0 HA PRO A 41 6.679 -1.897 -9.811 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.303 -3.974 -11.651 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.865 -3.659 -10.922 1.00 0.00 H new ATOM 0 HG2 PRO A 41 5.796 -5.705 -10.156 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.538 -5.878 -10.241 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.283 -5.530 -7.867 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.877 -4.860 -8.149 1.00 0.00 H new ATOM 591 N GLU A 42 3.817 -3.338 -9.617 1.00 0.00 N ATOM 592 CA GLU A 42 2.405 -3.145 -9.899 1.00 0.00 C ATOM 593 C GLU A 42 1.614 -3.066 -8.603 1.00 0.00 C ATOM 594 O GLU A 42 2.093 -3.490 -7.549 1.00 0.00 O ATOM 595 CB GLU A 42 1.877 -4.288 -10.763 1.00 0.00 C ATOM 596 CG GLU A 42 1.091 -3.816 -11.973 1.00 0.00 C ATOM 597 CD GLU A 42 0.934 -4.900 -13.015 1.00 0.00 C ATOM 598 OE1 GLU A 42 1.958 -5.361 -13.558 1.00 0.00 O ATOM 599 OE2 GLU A 42 -0.215 -5.296 -13.300 1.00 0.00 O ATOM 0 H GLU A 42 4.016 -4.082 -8.948 1.00 0.00 H new ATOM 0 HA GLU A 42 2.285 -2.208 -10.442 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.716 -4.897 -11.099 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.241 -4.930 -10.154 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.106 -3.477 -11.653 1.00 0.00 H new ATOM 0 HG3 GLU A 42 1.594 -2.958 -12.418 1.00 0.00 H new ATOM 606 N ILE A 43 0.393 -2.562 -8.691 1.00 0.00 N ATOM 607 CA ILE A 43 -0.479 -2.480 -7.532 1.00 0.00 C ATOM 608 C ILE A 43 -1.162 -3.822 -7.290 1.00 0.00 C ATOM 609 O ILE A 43 -1.753 -4.399 -8.207 1.00 0.00 O ATOM 610 CB ILE A 43 -1.556 -1.385 -7.694 1.00 0.00 C ATOM 611 CG1 ILE A 43 -2.161 -1.416 -9.098 1.00 0.00 C ATOM 612 CG2 ILE A 43 -0.970 -0.014 -7.399 1.00 0.00 C ATOM 613 CD1 ILE A 43 -3.662 -1.592 -9.101 1.00 0.00 C ATOM 0 H ILE A 43 -0.016 -2.204 -9.554 1.00 0.00 H new ATOM 0 HA ILE A 43 0.146 -2.219 -6.678 1.00 0.00 H new ATOM 0 HB ILE A 43 -2.352 -1.585 -6.977 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.910 -0.489 -9.614 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.706 -2.229 -9.664 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -1.743 0.745 -7.518 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.594 0.008 -6.376 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -0.153 0.189 -8.091 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -4.025 -1.605 -10.129 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.919 -2.532 -8.613 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -4.126 -0.765 -8.563 1.00 0.00 H new ATOM 624 N PRO A 44 -1.039 -4.367 -6.077 1.00 0.00 N ATOM 625 CA PRO A 44 -1.640 -5.654 -5.725 1.00 0.00 C ATOM 626 C PRO A 44 -3.156 -5.629 -5.900 1.00 0.00 C ATOM 627 O PRO A 44 -3.810 -4.633 -5.583 1.00 0.00 O ATOM 628 CB PRO A 44 -1.263 -5.841 -4.253 1.00 0.00 C ATOM 629 CG PRO A 44 -0.071 -4.968 -4.056 1.00 0.00 C ATOM 630 CD PRO A 44 -0.277 -3.791 -4.961 1.00 0.00 C ATOM 0 HA PRO A 44 -1.287 -6.466 -6.361 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.081 -5.549 -3.594 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.032 -6.883 -4.032 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.016 -4.652 -3.016 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.848 -5.498 -4.306 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.828 -2.991 -4.465 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.670 -3.367 -5.294 1.00 0.00 H new ATOM 638 N ASN A 45 -3.683 -6.671 -6.526 1.00 0.00 N ATOM 639 CA ASN A 45 -5.098 -6.721 -6.869 1.00 0.00 C ATOM 640 C ASN A 45 -5.975 -6.791 -5.622 1.00 0.00 C ATOM 641 O ASN A 45 -5.873 -7.724 -4.822 1.00 0.00 O ATOM 642 CB ASN A 45 -5.396 -7.903 -7.808 1.00 0.00 C ATOM 643 CG ASN A 45 -5.131 -9.264 -7.181 1.00 0.00 C ATOM 644 OD1 ASN A 45 -4.030 -9.541 -6.702 1.00 0.00 O ATOM 645 ND2 ASN A 45 -6.135 -10.126 -7.187 1.00 0.00 N ATOM 0 H ASN A 45 -3.152 -7.495 -6.807 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.339 -5.796 -7.394 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -6.439 -7.854 -8.120 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -4.789 -7.803 -8.708 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -6.011 -11.056 -6.786 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.032 -9.861 -7.593 1.00 0.00 H new ATOM 652 N GLY A 46 -6.829 -5.787 -5.473 1.00 0.00 N ATOM 653 CA GLY A 46 -7.757 -5.732 -4.360 1.00 0.00 C ATOM 654 C GLY A 46 -7.078 -5.661 -3.008 1.00 0.00 C ATOM 655 O GLY A 46 -6.421 -4.669 -2.682 1.00 0.00 O ATOM 0 H GLY A 46 -6.895 -4.997 -6.115 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.403 -4.862 -4.479 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -8.399 -6.612 -4.389 1.00 0.00 H new ATOM 659 N GLU A 47 -7.314 -6.683 -2.194 1.00 0.00 N ATOM 660 CA GLU A 47 -6.822 -6.724 -0.824 1.00 0.00 C ATOM 661 C GLU A 47 -5.299 -6.808 -0.768 1.00 0.00 C ATOM 662 O GLU A 47 -4.689 -7.691 -1.374 1.00 0.00 O ATOM 663 CB GLU A 47 -7.430 -7.921 -0.089 1.00 0.00 C ATOM 664 CG GLU A 47 -7.031 -8.009 1.375 1.00 0.00 C ATOM 665 CD GLU A 47 -6.354 -9.319 1.719 1.00 0.00 C ATOM 666 OE1 GLU A 47 -5.195 -9.526 1.297 1.00 0.00 O ATOM 667 OE2 GLU A 47 -6.974 -10.146 2.427 1.00 0.00 O ATOM 0 H GLU A 47 -7.852 -7.506 -2.466 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.123 -5.796 -0.338 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.516 -7.864 -0.157 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.127 -8.838 -0.594 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.360 -7.184 1.615 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.918 -7.889 1.997 1.00 0.00 H new ATOM 674 N TRP A 48 -4.701 -5.916 0.011 1.00 0.00 N ATOM 675 CA TRP A 48 -3.271 -5.923 0.240 1.00 0.00 C ATOM 676 C TRP A 48 -2.988 -5.295 1.601 1.00 0.00 C ATOM 677 O TRP A 48 -3.566 -4.258 1.941 1.00 0.00 O ATOM 678 CB TRP A 48 -2.560 -5.169 -0.892 1.00 0.00 C ATOM 679 CG TRP A 48 -1.188 -4.667 -0.548 1.00 0.00 C ATOM 680 CD1 TRP A 48 -0.003 -5.318 -0.723 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.867 -3.398 0.022 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.038 -4.524 -0.305 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.530 -3.341 0.165 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.631 -2.305 0.425 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.179 -2.229 0.698 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.993 -1.208 0.954 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.400 -1.172 1.086 1.00 0.00 C ATOM 0 H TRP A 48 -5.197 -5.170 0.499 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.890 -6.944 0.244 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.484 -5.828 -1.757 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.178 -4.322 -1.190 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.102 -6.313 -1.131 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.026 -4.774 -0.339 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.706 -2.319 0.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.254 -2.202 0.801 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.578 -0.358 1.274 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.870 -0.293 1.502 1.00 0.00 H new ATOM 698 N LEU A 49 -2.141 -5.936 2.396 1.00 0.00 N ATOM 699 CA LEU A 49 -1.781 -5.397 3.700 1.00 0.00 C ATOM 700 C LEU A 49 -0.446 -4.682 3.598 1.00 0.00 C ATOM 701 O LEU A 49 0.380 -5.017 2.746 1.00 0.00 O ATOM 702 CB LEU A 49 -1.727 -6.491 4.775 1.00 0.00 C ATOM 703 CG LEU A 49 -2.463 -7.788 4.438 1.00 0.00 C ATOM 704 CD1 LEU A 49 -1.913 -8.938 5.264 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.955 -7.627 4.681 1.00 0.00 C ATOM 0 H LEU A 49 -1.694 -6.823 2.163 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.553 -4.690 4.003 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.682 -6.729 4.973 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.143 -6.088 5.699 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.306 -8.013 3.383 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.447 -9.854 5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.852 -9.066 5.049 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.045 -8.720 6.324 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.466 -8.558 4.437 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -4.129 -7.382 5.729 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.342 -6.825 4.052 1.00 0.00 H new ATOM 717 N CYS A 50 -0.286 -3.635 4.389 1.00 0.00 N ATOM 718 CA CYS A 50 0.874 -2.770 4.288 1.00 0.00 C ATOM 719 C CYS A 50 2.143 -3.478 4.778 1.00 0.00 C ATOM 720 O CYS A 50 2.079 -4.574 5.330 1.00 0.00 O ATOM 721 CB CYS A 50 0.597 -1.459 5.044 1.00 0.00 C ATOM 722 SG CYS A 50 0.646 -1.559 6.856 1.00 0.00 S ATOM 0 H CYS A 50 -0.951 -3.363 5.113 1.00 0.00 H new ATOM 0 HA CYS A 50 1.055 -2.525 3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.326 -0.716 4.721 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.385 -1.092 4.747 1.00 0.00 H new ATOM 727 N PRO A 51 3.329 -2.914 4.503 1.00 0.00 N ATOM 728 CA PRO A 51 4.598 -3.548 4.877 1.00 0.00 C ATOM 729 C PRO A 51 4.870 -3.457 6.378 1.00 0.00 C ATOM 730 O PRO A 51 6.007 -3.627 6.824 1.00 0.00 O ATOM 731 CB PRO A 51 5.639 -2.742 4.096 1.00 0.00 C ATOM 732 CG PRO A 51 5.010 -1.409 3.897 1.00 0.00 C ATOM 733 CD PRO A 51 3.537 -1.666 3.744 1.00 0.00 C ATOM 0 HA PRO A 51 4.605 -4.614 4.650 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.574 -2.660 4.650 1.00 0.00 H new ATOM 0 HB3 PRO A 51 5.874 -3.216 3.143 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.206 -0.754 4.746 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.414 -0.915 3.013 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.942 -0.846 4.147 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.255 -1.780 2.697 1.00 0.00 H new ATOM 741 N ARG A 52 3.843 -3.121 7.147 1.00 0.00 N ATOM 742 CA ARG A 52 4.001 -2.932 8.578 1.00 0.00 C ATOM 743 C ARG A 52 3.251 -3.989 9.382 1.00 0.00 C ATOM 744 O ARG A 52 3.678 -4.339 10.482 1.00 0.00 O ATOM 745 CB ARG A 52 3.526 -1.541 8.998 1.00 0.00 C ATOM 746 CG ARG A 52 3.839 -0.436 8.002 1.00 0.00 C ATOM 747 CD ARG A 52 3.164 0.867 8.402 1.00 0.00 C ATOM 748 NE ARG A 52 1.827 0.649 8.958 1.00 0.00 N ATOM 749 CZ ARG A 52 1.469 0.971 10.205 1.00 0.00 C ATOM 750 NH1 ARG A 52 2.321 1.603 11.006 1.00 0.00 N ATOM 751 NH2 ARG A 52 0.255 0.677 10.648 1.00 0.00 N ATOM 0 H ARG A 52 2.894 -2.975 6.802 1.00 0.00 H new ATOM 0 HA ARG A 52 5.065 -3.033 8.792 1.00 0.00 H new ATOM 0 HB2 ARG A 52 2.448 -1.573 9.158 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.983 -1.289 9.955 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.917 -0.288 7.945 1.00 0.00 H new ATOM 0 HG3 ARG A 52 3.505 -0.732 7.008 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.782 1.383 9.137 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.092 1.519 7.532 1.00 0.00 H new ATOM 0 HE ARG A 52 1.123 0.224 8.355 1.00 0.00 H new ATOM 0 HH11 ARG A 52 3.253 1.845 10.670 1.00 0.00 H new ATOM 0 HH12 ARG A 52 2.042 1.846 11.957 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -0.410 0.203 10.037 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -0.014 0.924 11.600 1.00 0.00 H new ATOM 765 N CYS A 53 2.143 -4.508 8.854 1.00 0.00 N ATOM 766 CA CYS A 53 1.373 -5.510 9.583 1.00 0.00 C ATOM 767 C CYS A 53 2.164 -6.806 9.715 1.00 0.00 C ATOM 768 O CYS A 53 1.910 -7.622 10.604 1.00 0.00 O ATOM 769 CB CYS A 53 0.051 -5.772 8.887 1.00 0.00 C ATOM 770 SG CYS A 53 -0.011 -5.094 7.230 1.00 0.00 S ATOM 0 H CYS A 53 1.765 -4.256 7.941 1.00 0.00 H new ATOM 0 HA CYS A 53 1.172 -5.125 10.583 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.123 -6.847 8.841 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.757 -5.344 9.480 1.00 0.00 H new ATOM 775 N THR A 54 3.115 -6.975 8.811 1.00 0.00 N ATOM 776 CA THR A 54 3.956 -8.154 8.767 1.00 0.00 C ATOM 777 C THR A 54 4.810 -8.289 10.025 1.00 0.00 C ATOM 778 O THR A 54 4.565 -9.149 10.872 1.00 0.00 O ATOM 779 CB THR A 54 4.886 -8.082 7.542 1.00 0.00 C ATOM 780 OG1 THR A 54 5.225 -6.713 7.276 1.00 0.00 O ATOM 781 CG2 THR A 54 4.223 -8.682 6.316 1.00 0.00 C ATOM 0 H THR A 54 3.324 -6.292 8.083 1.00 0.00 H new ATOM 0 HA THR A 54 3.300 -9.022 8.701 1.00 0.00 H new ATOM 0 HB THR A 54 5.787 -8.655 7.763 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.181 -6.574 7.442 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.903 -8.617 5.466 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.981 -9.727 6.508 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.309 -8.133 6.092 1.00 0.00 H new ATOM 789 N CYS A 55 5.879 -7.516 10.074 1.00 0.00 N ATOM 790 CA CYS A 55 6.874 -7.639 11.128 1.00 0.00 C ATOM 791 C CYS A 55 6.796 -6.499 12.161 1.00 0.00 C ATOM 792 O CYS A 55 6.799 -6.765 13.366 1.00 0.00 O ATOM 793 CB CYS A 55 8.268 -7.713 10.500 1.00 0.00 C ATOM 794 SG CYS A 55 8.277 -7.428 8.712 1.00 0.00 S ATOM 0 H CYS A 55 6.083 -6.788 9.389 1.00 0.00 H new ATOM 0 HA CYS A 55 6.666 -8.557 11.677 1.00 0.00 H new ATOM 0 HB2 CYS A 55 8.912 -6.976 10.980 1.00 0.00 H new ATOM 0 HB3 CYS A 55 8.697 -8.694 10.705 1.00 0.00 H new ATOM 0 HG CYS A 55 9.496 -7.507 8.266 1.00 0.00 H new ATOM 800 N PRO A 56 6.783 -5.212 11.733 1.00 0.00 N ATOM 801 CA PRO A 56 6.785 -4.073 12.669 1.00 0.00 C ATOM 802 C PRO A 56 5.599 -4.079 13.635 1.00 0.00 C ATOM 803 O PRO A 56 5.711 -3.617 14.772 1.00 0.00 O ATOM 804 CB PRO A 56 6.715 -2.852 11.751 1.00 0.00 C ATOM 805 CG PRO A 56 7.279 -3.318 10.458 1.00 0.00 C ATOM 806 CD PRO A 56 6.862 -4.752 10.329 1.00 0.00 C ATOM 0 HA PRO A 56 7.664 -4.096 13.314 1.00 0.00 H new ATOM 0 HB2 PRO A 56 5.689 -2.504 11.633 1.00 0.00 H new ATOM 0 HB3 PRO A 56 7.289 -2.019 12.156 1.00 0.00 H new ATOM 0 HG2 PRO A 56 6.899 -2.723 9.628 1.00 0.00 H new ATOM 0 HG3 PRO A 56 8.365 -3.223 10.447 1.00 0.00 H new ATOM 0 HD2 PRO A 56 5.903 -4.848 9.820 1.00 0.00 H new ATOM 0 HD3 PRO A 56 7.586 -5.331 9.756 1.00 0.00 H new ATOM 814 N ALA A 57 4.462 -4.594 13.178 1.00 0.00 N ATOM 815 CA ALA A 57 3.242 -4.627 13.984 1.00 0.00 C ATOM 816 C ALA A 57 3.424 -5.426 15.274 1.00 0.00 C ATOM 817 O ALA A 57 2.673 -5.247 16.235 1.00 0.00 O ATOM 818 CB ALA A 57 2.099 -5.208 13.172 1.00 0.00 C ATOM 0 H ALA A 57 4.358 -4.998 12.247 1.00 0.00 H new ATOM 0 HA ALA A 57 3.009 -3.600 14.265 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.195 -5.229 13.780 1.00 0.00 H new ATOM 0 HB2 ALA A 57 1.929 -4.591 12.290 1.00 0.00 H new ATOM 0 HB3 ALA A 57 2.351 -6.222 12.862 1.00 0.00 H new ATOM 824 N LEU A 58 4.454 -6.268 15.312 1.00 0.00 N ATOM 825 CA LEU A 58 4.750 -7.064 16.498 1.00 0.00 C ATOM 826 C LEU A 58 5.256 -6.182 17.641 1.00 0.00 C ATOM 827 O LEU A 58 5.332 -6.621 18.789 1.00 0.00 O ATOM 828 CB LEU A 58 5.791 -8.136 16.171 1.00 0.00 C ATOM 829 CG LEU A 58 5.241 -9.405 15.518 1.00 0.00 C ATOM 830 CD1 LEU A 58 6.337 -10.116 14.735 1.00 0.00 C ATOM 831 CD2 LEU A 58 4.647 -10.329 16.571 1.00 0.00 C ATOM 0 H LEU A 58 5.097 -6.416 14.534 1.00 0.00 H new ATOM 0 HA LEU A 58 3.826 -7.546 16.818 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.540 -7.702 15.508 1.00 0.00 H new ATOM 0 HB3 LEU A 58 6.303 -8.414 17.092 1.00 0.00 H new ATOM 0 HG LEU A 58 4.450 -9.124 14.823 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.930 -11.017 14.276 1.00 0.00 H new ATOM 0 HD12 LEU A 58 6.717 -9.453 13.958 1.00 0.00 H new ATOM 0 HD13 LEU A 58 7.149 -10.387 15.410 1.00 0.00 H new ATOM 0 HD21 LEU A 58 4.260 -11.227 16.090 1.00 0.00 H new ATOM 0 HD22 LEU A 58 5.419 -10.606 17.289 1.00 0.00 H new ATOM 0 HD23 LEU A 58 3.836 -9.817 17.089 1.00 0.00 H new ATOM 843 N LYS A 59 5.600 -4.938 17.321 1.00 0.00 N ATOM 844 CA LYS A 59 6.096 -3.999 18.320 1.00 0.00 C ATOM 845 C LYS A 59 4.955 -3.181 18.914 1.00 0.00 C ATOM 846 O LYS A 59 5.171 -2.345 19.790 1.00 0.00 O ATOM 847 CB LYS A 59 7.137 -3.060 17.702 1.00 0.00 C ATOM 848 CG LYS A 59 8.374 -2.873 18.563 1.00 0.00 C ATOM 849 CD LYS A 59 8.705 -1.401 18.766 1.00 0.00 C ATOM 850 CE LYS A 59 8.177 -0.879 20.094 1.00 0.00 C ATOM 851 NZ LYS A 59 8.606 -1.721 21.243 1.00 0.00 N ATOM 0 H LYS A 59 5.544 -4.557 16.376 1.00 0.00 H new ATOM 0 HA LYS A 59 6.563 -4.576 19.118 1.00 0.00 H new ATOM 0 HB2 LYS A 59 7.437 -3.453 16.730 1.00 0.00 H new ATOM 0 HB3 LYS A 59 6.677 -2.088 17.525 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.217 -3.347 19.532 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.221 -3.375 18.096 1.00 0.00 H new ATOM 0 HD2 LYS A 59 9.785 -1.263 18.725 1.00 0.00 H new ATOM 0 HD3 LYS A 59 8.278 -0.817 17.951 1.00 0.00 H new ATOM 0 HE2 LYS A 59 8.526 0.143 20.245 1.00 0.00 H new ATOM 0 HE3 LYS A 59 7.088 -0.842 20.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 8.706 -1.127 22.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 7.893 -2.458 21.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 9.519 -2.168 21.024 1.00 0.00 H new ATOM 865 N GLY A 60 3.747 -3.398 18.405 1.00 0.00 N ATOM 866 CA GLY A 60 2.602 -2.639 18.870 1.00 0.00 C ATOM 867 C GLY A 60 2.651 -1.203 18.391 1.00 0.00 C ATOM 868 O GLY A 60 2.219 -0.285 19.089 1.00 0.00 O ATOM 0 H GLY A 60 3.541 -4.085 17.680 1.00 0.00 H new ATOM 0 HA2 GLY A 60 1.685 -3.110 18.516 1.00 0.00 H new ATOM 0 HA3 GLY A 60 2.570 -2.659 19.959 1.00 0.00 H new ATOM 872 N LYS A 61 3.216 -1.012 17.211 1.00 0.00 N ATOM 873 CA LYS A 61 3.361 0.307 16.627 1.00 0.00 C ATOM 874 C LYS A 61 3.086 0.218 15.137 1.00 0.00 C ATOM 875 O LYS A 61 3.500 -0.788 14.534 1.00 0.00 O ATOM 876 CB LYS A 61 4.776 0.839 16.884 1.00 0.00 C ATOM 877 CG LYS A 61 5.056 2.191 16.249 1.00 0.00 C ATOM 878 CD LYS A 61 6.505 2.312 15.806 1.00 0.00 C ATOM 879 CE LYS A 61 6.620 2.529 14.305 1.00 0.00 C ATOM 880 NZ LYS A 61 7.580 1.580 13.680 1.00 0.00 N ATOM 881 OXT LYS A 61 2.443 1.138 14.583 1.00 0.00 O ATOM 0 H LYS A 61 3.586 -1.767 16.633 1.00 0.00 H new ATOM 0 HA LYS A 61 2.650 0.996 17.083 1.00 0.00 H new ATOM 0 HB2 LYS A 61 4.934 0.915 17.960 1.00 0.00 H new ATOM 0 HB3 LYS A 61 5.499 0.116 16.506 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.399 2.333 15.391 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.825 2.983 16.962 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.977 3.142 16.331 1.00 0.00 H new ATOM 0 HD3 LYS A 61 7.047 1.409 16.085 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.639 2.409 13.845 1.00 0.00 H new ATOM 0 HE3 LYS A 61 6.941 3.552 14.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.630 1.760 12.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 8.522 1.711 14.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 7.260 0.604 13.844 1.00 0.00 H new TER 895 LYS A 61 HETATM 896 ZN ZN A 62 -0.892 -3.079 7.459 1.00 0.00 ZN HETATM 897 ZN ZN A 63 3.744 7.746 -2.059 1.00 0.00 ZN