USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 434 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= 0.101 K(o=1.3,f=-3.5!) USER MOD Set 1.2: A 30 SER OG : rot 141:sc= 1.23 USER MOD Single : A 1 GLY N :NH3+ 171:sc= 1.2 (180deg=1.13) USER MOD Single : A 5 SER OG : rot -170:sc=-0.00787 USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 9 MET CE :methyl 145:sc= -2.18 (180deg=-2.84) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot -9:sc= 0.852 USER MOD Single : A 26 THR OG1 : rot -46:sc= 0.928 USER MOD Single : A 29 SER OG : rot 114:sc= 1.41 USER MOD Single : A 31 TYR OH : rot -158:sc= 1.72 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.0047) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -4.07! C(o=-4.1!,f=-8.2!) USER MOD Single : A 54 THR OG1 : rot 58:sc= 0.0465 USER MOD Single : A 55 CYS SG : rot -101:sc= -2.31! 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 -5.136 15.053 -0.248 1.00 0.00 N ATOM 2 CA GLY A 1 -6.520 15.503 -0.524 1.00 0.00 C ATOM 3 C GLY A 1 -7.531 14.775 0.336 1.00 0.00 C ATOM 4 O GLY A 1 -7.491 13.547 0.431 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.491 15.459 -0.956 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.851 15.369 0.701 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.093 14.015 -0.295 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.596 16.575 -0.345 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.753 15.338 -1.576 1.00 0.00 H new ATOM 10 N PRO A 2 -8.430 15.510 1.011 1.00 0.00 N ATOM 11 CA PRO A 2 -9.435 14.925 1.912 1.00 0.00 C ATOM 12 C PRO A 2 -10.335 13.912 1.210 1.00 0.00 C ATOM 13 O PRO A 2 -10.722 12.898 1.794 1.00 0.00 O ATOM 14 CB PRO A 2 -10.257 16.134 2.370 1.00 0.00 C ATOM 15 CG PRO A 2 -9.353 17.302 2.187 1.00 0.00 C ATOM 16 CD PRO A 2 -8.503 16.981 0.992 1.00 0.00 C ATOM 0 HA PRO A 2 -8.968 14.373 2.728 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -11.166 16.241 1.778 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.565 16.031 3.411 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.924 18.216 2.026 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.738 17.462 3.072 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.951 17.349 0.069 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.514 17.434 1.069 1.00 0.00 H new ATOM 24 N LEU A 3 -10.641 14.176 -0.053 1.00 0.00 N ATOM 25 CA LEU A 3 -11.484 13.283 -0.834 1.00 0.00 C ATOM 26 C LEU A 3 -10.658 12.554 -1.888 1.00 0.00 C ATOM 27 O LEU A 3 -11.187 12.092 -2.900 1.00 0.00 O ATOM 28 CB LEU A 3 -12.615 14.069 -1.502 1.00 0.00 C ATOM 29 CG LEU A 3 -13.842 14.313 -0.622 1.00 0.00 C ATOM 30 CD1 LEU A 3 -14.791 15.295 -1.292 1.00 0.00 C ATOM 31 CD2 LEU A 3 -14.556 13.003 -0.325 1.00 0.00 C ATOM 0 H LEU A 3 -10.318 15.001 -0.558 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.919 12.544 -0.161 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.224 15.033 -1.828 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.930 13.533 -2.397 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.507 14.744 0.321 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.658 15.457 -0.652 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.278 16.243 -1.455 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.117 14.890 -2.250 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.426 13.197 0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.878 12.544 -1.260 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.877 12.328 0.196 1.00 0.00 H new ATOM 43 N GLY A 4 -9.356 12.458 -1.642 1.00 0.00 N ATOM 44 CA GLY A 4 -8.465 11.801 -2.578 1.00 0.00 C ATOM 45 C GLY A 4 -8.291 10.328 -2.274 1.00 0.00 C ATOM 46 O GLY A 4 -7.380 9.680 -2.791 1.00 0.00 O ATOM 0 H GLY A 4 -8.901 12.826 -0.807 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.855 11.917 -3.589 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.492 12.291 -2.554 1.00 0.00 H new ATOM 50 N SER A 5 -9.159 9.802 -1.425 1.00 0.00 N ATOM 51 CA SER A 5 -9.101 8.402 -1.043 1.00 0.00 C ATOM 52 C SER A 5 -10.427 7.713 -1.349 1.00 0.00 C ATOM 53 O SER A 5 -11.068 7.138 -0.464 1.00 0.00 O ATOM 54 CB SER A 5 -8.767 8.284 0.446 1.00 0.00 C ATOM 55 OG SER A 5 -8.342 9.534 0.971 1.00 0.00 O ATOM 0 H SER A 5 -9.915 10.327 -0.986 1.00 0.00 H new ATOM 0 HA SER A 5 -8.318 7.909 -1.620 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.643 7.934 0.993 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.984 7.540 0.589 1.00 0.00 H new ATOM 0 HG SER A 5 -7.985 9.405 1.875 1.00 0.00 H new ATOM 61 N ASP A 6 -10.850 7.801 -2.598 1.00 0.00 N ATOM 62 CA ASP A 6 -12.116 7.215 -3.015 1.00 0.00 C ATOM 63 C ASP A 6 -11.899 6.192 -4.120 1.00 0.00 C ATOM 64 O ASP A 6 -12.107 4.997 -3.916 1.00 0.00 O ATOM 65 CB ASP A 6 -13.075 8.302 -3.485 1.00 0.00 C ATOM 66 CG ASP A 6 -14.514 7.981 -3.150 1.00 0.00 C ATOM 67 OD1 ASP A 6 -14.754 7.201 -2.204 1.00 0.00 O ATOM 68 OD2 ASP A 6 -15.416 8.521 -3.822 1.00 0.00 O ATOM 0 H ASP A 6 -10.337 8.272 -3.343 1.00 0.00 H new ATOM 0 HA ASP A 6 -12.555 6.706 -2.157 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -12.800 9.251 -3.024 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -12.975 8.431 -4.563 1.00 0.00 H new ATOM 73 N HIS A 7 -11.365 6.653 -5.245 1.00 0.00 N ATOM 74 CA HIS A 7 -10.994 5.762 -6.338 1.00 0.00 C ATOM 75 C HIS A 7 -9.768 4.962 -5.936 1.00 0.00 C ATOM 76 O HIS A 7 -9.683 3.753 -6.165 1.00 0.00 O ATOM 77 CB HIS A 7 -10.697 6.572 -7.604 1.00 0.00 C ATOM 78 CG HIS A 7 -10.840 5.794 -8.879 1.00 0.00 C ATOM 79 ND1 HIS A 7 -11.796 6.119 -9.814 1.00 0.00 N ATOM 80 CD2 HIS A 7 -10.118 4.742 -9.333 1.00 0.00 C ATOM 81 CE1 HIS A 7 -11.632 5.262 -10.810 1.00 0.00 C ATOM 82 NE2 HIS A 7 -10.628 4.412 -10.562 1.00 0.00 N ATOM 0 H HIS A 7 -11.179 7.640 -5.424 1.00 0.00 H new ATOM 0 HA HIS A 7 -11.821 5.083 -6.546 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -11.368 7.431 -7.638 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -9.681 6.963 -7.542 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.298 4.256 -8.825 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -12.232 5.250 -11.708 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -10.304 3.661 -11.172 1.00 0.00 H new ATOM 90 N HIS A 8 -8.858 5.643 -5.264 1.00 0.00 N ATOM 91 CA HIS A 8 -7.660 5.026 -4.732 1.00 0.00 C ATOM 92 C HIS A 8 -7.285 5.722 -3.428 1.00 0.00 C ATOM 93 O HIS A 8 -8.141 5.915 -2.564 1.00 0.00 O ATOM 94 CB HIS A 8 -6.520 5.111 -5.754 1.00 0.00 C ATOM 95 CG HIS A 8 -5.671 3.880 -5.802 1.00 0.00 C ATOM 96 ND1 HIS A 8 -5.632 3.075 -6.918 1.00 0.00 N ATOM 97 CD2 HIS A 8 -4.869 3.351 -4.848 1.00 0.00 C ATOM 98 CE1 HIS A 8 -4.815 2.081 -6.616 1.00 0.00 C ATOM 99 NE2 HIS A 8 -4.331 2.209 -5.374 1.00 0.00 N ATOM 0 H HIS A 8 -8.930 6.642 -5.072 1.00 0.00 H new ATOM 0 HA HIS A 8 -7.843 3.970 -4.531 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.941 5.291 -6.743 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.891 5.968 -5.515 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.689 3.753 -3.862 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.569 1.270 -7.285 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -3.683 1.574 -4.908 1.00 0.00 H new ATOM 107 N MET A 9 -6.054 6.211 -3.341 1.00 0.00 N ATOM 108 CA MET A 9 -5.622 7.007 -2.198 1.00 0.00 C ATOM 109 C MET A 9 -4.220 7.552 -2.442 1.00 0.00 C ATOM 110 O MET A 9 -3.328 6.823 -2.882 1.00 0.00 O ATOM 111 CB MET A 9 -5.666 6.190 -0.893 1.00 0.00 C ATOM 112 CG MET A 9 -4.702 5.015 -0.849 1.00 0.00 C ATOM 113 SD MET A 9 -5.164 3.771 0.375 1.00 0.00 S ATOM 114 CE MET A 9 -4.761 4.623 1.896 1.00 0.00 C ATOM 0 H MET A 9 -5.335 6.070 -4.051 1.00 0.00 H new ATOM 0 HA MET A 9 -6.314 7.842 -2.086 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.447 6.854 -0.057 1.00 0.00 H new ATOM 0 HB3 MET A 9 -6.680 5.817 -0.747 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.659 4.550 -1.834 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.700 5.382 -0.626 1.00 0.00 H new ATOM 0 HE1 MET A 9 -5.481 4.350 2.668 1.00 0.00 H new ATOM 0 HE2 MET A 9 -3.759 4.339 2.218 1.00 0.00 H new ATOM 0 HE3 MET A 9 -4.798 5.700 1.731 1.00 0.00 H new ATOM 124 N GLU A 10 -4.042 8.844 -2.208 1.00 0.00 N ATOM 125 CA GLU A 10 -2.756 9.496 -2.438 1.00 0.00 C ATOM 126 C GLU A 10 -1.922 9.493 -1.162 1.00 0.00 C ATOM 127 O GLU A 10 -1.198 10.445 -0.864 1.00 0.00 O ATOM 128 CB GLU A 10 -2.955 10.930 -2.937 1.00 0.00 C ATOM 129 CG GLU A 10 -4.403 11.290 -3.224 1.00 0.00 C ATOM 130 CD GLU A 10 -4.823 12.571 -2.543 1.00 0.00 C ATOM 131 OE1 GLU A 10 -4.716 12.653 -1.302 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.263 13.503 -3.246 1.00 0.00 O ATOM 0 H GLU A 10 -4.772 9.465 -1.858 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.223 8.935 -3.206 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.561 11.621 -2.192 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.369 11.072 -3.845 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.543 11.391 -4.300 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.049 10.477 -2.893 1.00 0.00 H new ATOM 139 N PHE A 11 -2.027 8.402 -0.423 1.00 0.00 N ATOM 140 CA PHE A 11 -1.284 8.221 0.812 1.00 0.00 C ATOM 141 C PHE A 11 -1.287 6.751 1.186 1.00 0.00 C ATOM 142 O PHE A 11 -2.010 5.956 0.589 1.00 0.00 O ATOM 143 CB PHE A 11 -1.874 9.075 1.946 1.00 0.00 C ATOM 144 CG PHE A 11 -3.215 8.610 2.444 1.00 0.00 C ATOM 145 CD1 PHE A 11 -4.325 8.640 1.617 1.00 0.00 C ATOM 146 CD2 PHE A 11 -3.366 8.151 3.741 1.00 0.00 C ATOM 147 CE1 PHE A 11 -5.557 8.220 2.072 1.00 0.00 C ATOM 148 CE2 PHE A 11 -4.598 7.731 4.204 1.00 0.00 C ATOM 149 CZ PHE A 11 -5.696 7.766 3.367 1.00 0.00 C ATOM 0 H PHE A 11 -2.631 7.616 -0.663 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.257 8.552 0.659 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.173 9.082 2.781 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.966 10.104 1.599 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.225 8.997 0.603 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -2.510 8.121 4.399 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.413 8.247 1.414 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.702 7.376 5.219 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.661 7.439 3.725 1.00 0.00 H new ATOM 159 N CYS A 12 -0.404 6.379 2.087 1.00 0.00 N ATOM 160 CA CYS A 12 -0.238 4.987 2.455 1.00 0.00 C ATOM 161 C CYS A 12 -1.076 4.649 3.684 1.00 0.00 C ATOM 162 O CYS A 12 -1.515 5.543 4.401 1.00 0.00 O ATOM 163 CB CYS A 12 1.241 4.711 2.689 1.00 0.00 C ATOM 164 SG CYS A 12 1.671 4.202 4.354 1.00 0.00 S ATOM 0 H CYS A 12 0.213 7.023 2.581 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.591 4.347 1.646 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.563 3.935 1.995 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.805 5.611 2.445 1.00 0.00 H new ATOM 170 N ARG A 13 -1.410 3.375 3.842 1.00 0.00 N ATOM 171 CA ARG A 13 -2.318 2.955 4.905 1.00 0.00 C ATOM 172 C ARG A 13 -1.652 2.973 6.283 1.00 0.00 C ATOM 173 O ARG A 13 -2.285 3.334 7.271 1.00 0.00 O ATOM 174 CB ARG A 13 -2.869 1.559 4.609 1.00 0.00 C ATOM 175 CG ARG A 13 -3.585 1.455 3.269 1.00 0.00 C ATOM 176 CD ARG A 13 -4.897 0.696 3.394 1.00 0.00 C ATOM 177 NE ARG A 13 -4.694 -0.676 3.854 1.00 0.00 N ATOM 178 CZ ARG A 13 -5.330 -1.220 4.890 1.00 0.00 C ATOM 179 NH1 ARG A 13 -6.231 -0.521 5.568 1.00 0.00 N ATOM 180 NH2 ARG A 13 -5.056 -2.469 5.246 1.00 0.00 N ATOM 0 H ARG A 13 -1.069 2.617 3.252 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.136 3.675 4.930 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.048 0.842 4.629 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.560 1.275 5.403 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.778 2.455 2.880 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -2.940 0.952 2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.553 1.218 4.090 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.402 0.684 2.428 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.022 -1.254 3.349 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -6.441 0.440 5.297 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.714 -0.944 6.360 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.362 -3.007 4.727 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -5.540 -2.891 6.039 1.00 0.00 H new ATOM 194 N VAL A 14 -0.395 2.551 6.354 1.00 0.00 N ATOM 195 CA VAL A 14 0.319 2.511 7.631 1.00 0.00 C ATOM 196 C VAL A 14 0.904 3.883 7.965 1.00 0.00 C ATOM 197 O VAL A 14 0.249 4.701 8.611 1.00 0.00 O ATOM 198 CB VAL A 14 1.440 1.452 7.625 1.00 0.00 C ATOM 199 CG1 VAL A 14 2.084 1.336 8.998 1.00 0.00 C ATOM 200 CG2 VAL A 14 0.893 0.105 7.174 1.00 0.00 C ATOM 0 H VAL A 14 0.150 2.234 5.552 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.405 2.234 8.397 1.00 0.00 H new ATOM 0 HB VAL A 14 2.207 1.770 6.919 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.871 0.583 8.968 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.512 2.298 9.282 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.331 1.044 9.730 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.696 -0.632 7.175 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.106 -0.215 7.857 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.485 0.196 6.167 1.00 0.00 H new ATOM 210 N CYS A 15 2.066 4.188 7.397 1.00 0.00 N ATOM 211 CA CYS A 15 2.643 5.510 7.517 1.00 0.00 C ATOM 212 C CYS A 15 2.029 6.444 6.496 1.00 0.00 C ATOM 213 O CYS A 15 2.560 6.551 5.395 1.00 0.00 O ATOM 214 CB CYS A 15 4.168 5.449 7.372 1.00 0.00 C ATOM 215 SG CYS A 15 4.832 4.001 6.461 1.00 0.00 S ATOM 0 H CYS A 15 2.623 3.532 6.849 1.00 0.00 H new ATOM 0 HA CYS A 15 2.421 5.902 8.510 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.502 6.355 6.867 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.609 5.459 8.369 1.00 0.00 H new ATOM 220 N LYS A 16 0.790 6.864 6.802 1.00 0.00 N ATOM 221 CA LYS A 16 -0.103 7.626 5.918 1.00 0.00 C ATOM 222 C LYS A 16 0.567 8.830 5.274 1.00 0.00 C ATOM 223 O LYS A 16 0.230 9.983 5.544 1.00 0.00 O ATOM 224 CB LYS A 16 -1.340 8.086 6.699 1.00 0.00 C ATOM 225 CG LYS A 16 -1.968 6.996 7.549 1.00 0.00 C ATOM 226 CD LYS A 16 -3.468 7.192 7.688 1.00 0.00 C ATOM 227 CE LYS A 16 -4.224 5.896 7.445 1.00 0.00 C ATOM 228 NZ LYS A 16 -5.573 5.905 8.070 1.00 0.00 N ATOM 0 H LYS A 16 0.367 6.673 7.710 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.387 6.952 5.110 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.062 8.921 7.342 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.084 8.459 5.996 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.767 6.023 7.101 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.507 6.993 8.537 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.696 7.566 8.686 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.804 7.949 6.979 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.324 5.732 6.372 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.647 5.061 7.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.051 5.001 7.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.479 6.035 9.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.135 6.685 7.672 1.00 0.00 H new ATOM 242 N ASP A 17 1.534 8.531 4.456 1.00 0.00 N ATOM 243 CA ASP A 17 2.333 9.526 3.774 1.00 0.00 C ATOM 244 C ASP A 17 2.184 9.354 2.272 1.00 0.00 C ATOM 245 O ASP A 17 1.724 8.306 1.814 1.00 0.00 O ATOM 246 CB ASP A 17 3.797 9.350 4.172 1.00 0.00 C ATOM 247 CG ASP A 17 4.602 10.631 4.066 1.00 0.00 C ATOM 248 OD1 ASP A 17 4.899 11.065 2.935 1.00 0.00 O ATOM 249 OD2 ASP A 17 4.959 11.205 5.115 1.00 0.00 O ATOM 0 H ASP A 17 1.800 7.571 4.235 1.00 0.00 H new ATOM 0 HA ASP A 17 1.997 10.524 4.054 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.847 8.981 5.196 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.251 8.589 3.537 1.00 0.00 H new ATOM 254 N GLY A 18 2.627 10.345 1.520 1.00 0.00 N ATOM 255 CA GLY A 18 2.598 10.255 0.078 1.00 0.00 C ATOM 256 C GLY A 18 3.933 9.806 -0.476 1.00 0.00 C ATOM 257 O GLY A 18 4.419 8.726 -0.134 1.00 0.00 O ATOM 0 H GLY A 18 3.009 11.217 1.885 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.821 9.554 -0.228 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.336 11.226 -0.343 1.00 0.00 H new ATOM 261 N GLY A 19 4.563 10.669 -1.261 1.00 0.00 N ATOM 262 CA GLY A 19 5.870 10.363 -1.807 1.00 0.00 C ATOM 263 C GLY A 19 5.806 9.286 -2.865 1.00 0.00 C ATOM 264 O GLY A 19 4.938 9.324 -3.742 1.00 0.00 O ATOM 0 H GLY A 19 4.190 11.579 -1.530 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.304 11.266 -2.236 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.532 10.042 -1.003 1.00 0.00 H new ATOM 268 N GLU A 20 6.673 8.293 -2.750 1.00 0.00 N ATOM 269 CA GLU A 20 6.665 7.166 -3.671 1.00 0.00 C ATOM 270 C GLU A 20 5.736 6.079 -3.155 1.00 0.00 C ATOM 271 O GLU A 20 6.034 5.413 -2.160 1.00 0.00 O ATOM 272 CB GLU A 20 8.075 6.609 -3.856 1.00 0.00 C ATOM 273 CG GLU A 20 8.549 6.645 -5.297 1.00 0.00 C ATOM 274 CD GLU A 20 8.665 8.054 -5.833 1.00 0.00 C ATOM 275 OE1 GLU A 20 9.610 8.767 -5.442 1.00 0.00 O ATOM 276 OE2 GLU A 20 7.813 8.457 -6.654 1.00 0.00 O ATOM 0 H GLU A 20 7.392 8.244 -2.028 1.00 0.00 H new ATOM 0 HA GLU A 20 6.304 7.513 -4.639 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.768 7.180 -3.238 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.102 5.580 -3.497 1.00 0.00 H new ATOM 0 HG2 GLU A 20 9.518 6.151 -5.370 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.855 6.079 -5.919 1.00 0.00 H new ATOM 283 N LEU A 21 4.568 5.980 -3.766 1.00 0.00 N ATOM 284 CA LEU A 21 3.551 5.056 -3.305 1.00 0.00 C ATOM 285 C LEU A 21 3.365 3.898 -4.272 1.00 0.00 C ATOM 286 O LEU A 21 2.740 4.048 -5.325 1.00 0.00 O ATOM 287 CB LEU A 21 2.222 5.785 -3.116 1.00 0.00 C ATOM 288 CG LEU A 21 2.174 6.748 -1.931 1.00 0.00 C ATOM 289 CD1 LEU A 21 1.052 7.753 -2.113 1.00 0.00 C ATOM 290 CD2 LEU A 21 2.005 5.981 -0.631 1.00 0.00 C ATOM 0 H LEU A 21 4.302 6.529 -4.583 1.00 0.00 H new ATOM 0 HA LEU A 21 3.885 4.650 -2.350 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.998 6.342 -4.026 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.433 5.043 -2.994 1.00 0.00 H new ATOM 0 HG LEU A 21 3.117 7.292 -1.885 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.030 8.432 -1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.219 8.323 -3.027 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.100 7.227 -2.182 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.973 6.682 0.203 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.076 5.411 -0.663 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.845 5.299 -0.499 1.00 0.00 H new ATOM 302 N LEU A 22 3.718 2.711 -3.808 1.00 0.00 N ATOM 303 CA LEU A 22 3.391 1.494 -4.523 1.00 0.00 C ATOM 304 C LEU A 22 1.919 1.186 -4.291 1.00 0.00 C ATOM 305 O LEU A 22 1.459 1.148 -3.150 1.00 0.00 O ATOM 306 CB LEU A 22 4.279 0.333 -4.051 1.00 0.00 C ATOM 307 CG LEU A 22 3.580 -1.023 -3.941 1.00 0.00 C ATOM 308 CD1 LEU A 22 3.721 -1.806 -5.238 1.00 0.00 C ATOM 309 CD2 LEU A 22 4.146 -1.815 -2.772 1.00 0.00 C ATOM 0 H LEU A 22 4.231 2.567 -2.939 1.00 0.00 H new ATOM 0 HA LEU A 22 3.574 1.626 -5.589 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.118 0.236 -4.740 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.695 0.589 -3.077 1.00 0.00 H new ATOM 0 HG LEU A 22 2.519 -0.852 -3.762 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.217 -2.767 -5.139 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.270 -1.242 -6.054 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.777 -1.970 -5.451 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.639 -2.778 -2.706 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.213 -1.976 -2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.992 -1.259 -1.847 1.00 0.00 H new ATOM 321 N CYS A 23 1.159 1.122 -5.362 1.00 0.00 N ATOM 322 CA CYS A 23 -0.277 0.960 -5.255 1.00 0.00 C ATOM 323 C CYS A 23 -0.688 -0.470 -5.576 1.00 0.00 C ATOM 324 O CYS A 23 -0.071 -1.124 -6.420 1.00 0.00 O ATOM 325 CB CYS A 23 -0.984 1.940 -6.194 1.00 0.00 C ATOM 326 SG CYS A 23 -0.028 3.436 -6.550 1.00 0.00 S ATOM 0 H CYS A 23 1.510 1.180 -6.318 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.573 1.174 -4.228 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.207 1.432 -7.132 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.938 2.227 -5.752 1.00 0.00 H new ATOM 0 HG CYS A 23 1.016 3.478 -5.776 1.00 0.00 H new ATOM 332 N CYS A 24 -1.707 -0.953 -4.878 1.00 0.00 N ATOM 333 CA CYS A 24 -2.212 -2.295 -5.077 1.00 0.00 C ATOM 334 C CYS A 24 -2.619 -2.533 -6.533 1.00 0.00 C ATOM 335 O CYS A 24 -2.947 -1.593 -7.265 1.00 0.00 O ATOM 336 CB CYS A 24 -3.415 -2.517 -4.176 1.00 0.00 C ATOM 337 SG CYS A 24 -3.173 -2.043 -2.432 1.00 0.00 S ATOM 0 H CYS A 24 -2.202 -0.423 -4.161 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.416 -2.997 -4.829 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.258 -1.953 -4.576 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.689 -3.571 -4.215 1.00 0.00 H new ATOM 342 N ASP A 25 -2.606 -3.794 -6.939 1.00 0.00 N ATOM 343 CA ASP A 25 -2.970 -4.168 -8.302 1.00 0.00 C ATOM 344 C ASP A 25 -4.470 -4.004 -8.537 1.00 0.00 C ATOM 345 O ASP A 25 -4.908 -3.040 -9.165 1.00 0.00 O ATOM 346 CB ASP A 25 -2.555 -5.613 -8.588 1.00 0.00 C ATOM 347 CG ASP A 25 -2.854 -6.040 -10.012 1.00 0.00 C ATOM 348 OD1 ASP A 25 -2.292 -5.441 -10.952 1.00 0.00 O ATOM 349 OD2 ASP A 25 -3.644 -6.987 -10.195 1.00 0.00 O ATOM 0 H ASP A 25 -2.347 -4.580 -6.343 1.00 0.00 H new ATOM 0 HA ASP A 25 -2.440 -3.502 -8.983 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.488 -5.724 -8.397 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.073 -6.278 -7.898 1.00 0.00 H new ATOM 354 N THR A 26 -5.248 -4.950 -8.034 1.00 0.00 N ATOM 355 CA THR A 26 -6.693 -4.936 -8.222 1.00 0.00 C ATOM 356 C THR A 26 -7.402 -4.410 -6.973 1.00 0.00 C ATOM 357 O THR A 26 -8.595 -4.641 -6.770 1.00 0.00 O ATOM 358 CB THR A 26 -7.210 -6.352 -8.569 1.00 0.00 C ATOM 359 OG1 THR A 26 -8.619 -6.323 -8.836 1.00 0.00 O ATOM 360 CG2 THR A 26 -6.922 -7.331 -7.442 1.00 0.00 C ATOM 0 H THR A 26 -4.902 -5.741 -7.490 1.00 0.00 H new ATOM 0 HA THR A 26 -6.916 -4.267 -9.053 1.00 0.00 H new ATOM 0 HB THR A 26 -6.684 -6.687 -9.463 1.00 0.00 H new ATOM 0 HG1 THR A 26 -9.073 -5.803 -8.140 1.00 0.00 H new ATOM 0 HG21 THR A 26 -7.296 -8.318 -7.713 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.847 -7.385 -7.272 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.416 -6.993 -6.531 1.00 0.00 H new ATOM 368 N CYS A 27 -6.657 -3.706 -6.139 1.00 0.00 N ATOM 369 CA CYS A 27 -7.188 -3.164 -4.905 1.00 0.00 C ATOM 370 C CYS A 27 -6.858 -1.673 -4.823 1.00 0.00 C ATOM 371 O CYS A 27 -5.917 -1.206 -5.469 1.00 0.00 O ATOM 372 CB CYS A 27 -6.613 -3.977 -3.738 1.00 0.00 C ATOM 373 SG CYS A 27 -6.632 -3.196 -2.094 1.00 0.00 S ATOM 0 H CYS A 27 -5.672 -3.496 -6.299 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.274 -3.244 -4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.166 -4.914 -3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.581 -4.232 -3.979 1.00 0.00 H new ATOM 378 N PRO A 28 -7.754 -0.878 -4.228 1.00 0.00 N ATOM 379 CA PRO A 28 -7.648 0.578 -4.242 1.00 0.00 C ATOM 380 C PRO A 28 -6.878 1.133 -3.043 1.00 0.00 C ATOM 381 O PRO A 28 -7.358 2.029 -2.346 1.00 0.00 O ATOM 382 CB PRO A 28 -9.110 1.015 -4.194 1.00 0.00 C ATOM 383 CG PRO A 28 -9.796 -0.049 -3.402 1.00 0.00 C ATOM 384 CD PRO A 28 -9.029 -1.327 -3.639 1.00 0.00 C ATOM 0 HA PRO A 28 -7.095 0.943 -5.108 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.216 1.992 -3.722 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -9.532 1.098 -5.196 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -9.808 0.204 -2.342 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -10.834 -0.157 -3.716 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.868 -1.873 -2.710 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.566 -1.995 -4.313 1.00 0.00 H new ATOM 392 N SER A 29 -5.682 0.613 -2.810 1.00 0.00 N ATOM 393 CA SER A 29 -4.864 1.074 -1.699 1.00 0.00 C ATOM 394 C SER A 29 -3.438 1.379 -2.156 1.00 0.00 C ATOM 395 O SER A 29 -3.032 1.001 -3.260 1.00 0.00 O ATOM 396 CB SER A 29 -4.863 0.021 -0.592 1.00 0.00 C ATOM 397 OG SER A 29 -6.124 -0.630 -0.513 1.00 0.00 O ATOM 0 H SER A 29 -5.258 -0.125 -3.373 1.00 0.00 H new ATOM 0 HA SER A 29 -5.290 1.999 -1.311 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.081 -0.714 -0.784 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.631 0.492 0.363 1.00 0.00 H new ATOM 0 HG SER A 29 -6.023 -1.571 -0.769 1.00 0.00 H new ATOM 403 N SER A 30 -2.710 2.124 -1.334 1.00 0.00 N ATOM 404 CA SER A 30 -1.345 2.510 -1.655 1.00 0.00 C ATOM 405 C SER A 30 -0.456 2.376 -0.428 1.00 0.00 C ATOM 406 O SER A 30 -0.903 2.570 0.710 1.00 0.00 O ATOM 407 CB SER A 30 -1.303 3.944 -2.185 1.00 0.00 C ATOM 408 OG SER A 30 -2.451 4.233 -2.967 1.00 0.00 O ATOM 0 H SER A 30 -3.045 2.474 -0.436 1.00 0.00 H new ATOM 0 HA SER A 30 -0.972 1.843 -2.432 1.00 0.00 H new ATOM 0 HB2 SER A 30 -1.243 4.642 -1.350 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.405 4.087 -2.785 1.00 0.00 H new ATOM 0 HG SER A 30 -2.751 5.148 -2.783 1.00 0.00 H new ATOM 414 N TYR A 31 0.788 1.991 -0.658 1.00 0.00 N ATOM 415 CA TYR A 31 1.747 1.792 0.414 1.00 0.00 C ATOM 416 C TYR A 31 3.102 2.362 0.021 1.00 0.00 C ATOM 417 O TYR A 31 3.316 2.732 -1.127 1.00 0.00 O ATOM 418 CB TYR A 31 1.909 0.299 0.727 1.00 0.00 C ATOM 419 CG TYR A 31 0.683 -0.359 1.314 1.00 0.00 C ATOM 420 CD1 TYR A 31 0.455 -0.352 2.684 1.00 0.00 C ATOM 421 CD2 TYR A 31 -0.241 -1.001 0.498 1.00 0.00 C ATOM 422 CE1 TYR A 31 -0.659 -0.963 3.222 1.00 0.00 C ATOM 423 CE2 TYR A 31 -1.355 -1.617 1.030 1.00 0.00 C ATOM 424 CZ TYR A 31 -1.559 -1.594 2.390 1.00 0.00 C ATOM 425 OH TYR A 31 -2.668 -2.212 2.922 1.00 0.00 O ATOM 0 H TYR A 31 1.160 1.808 -1.590 1.00 0.00 H new ATOM 0 HA TYR A 31 1.372 2.307 1.299 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.181 -0.223 -0.190 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.739 0.175 1.422 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.160 0.139 3.338 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -0.084 -1.018 -0.570 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.825 -0.947 4.289 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -2.062 -2.114 0.383 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.001 -2.885 2.292 1.00 0.00 H new ATOM 435 N HIS A 32 4.051 2.249 0.927 1.00 0.00 N ATOM 436 CA HIS A 32 5.439 2.535 0.624 1.00 0.00 C ATOM 437 C HIS A 32 6.130 1.205 0.372 1.00 0.00 C ATOM 438 O HIS A 32 5.490 0.256 -0.082 1.00 0.00 O ATOM 439 CB HIS A 32 6.109 3.261 1.800 1.00 0.00 C ATOM 440 CG HIS A 32 5.658 4.674 1.999 1.00 0.00 C ATOM 441 ND1 HIS A 32 4.781 5.027 3.002 1.00 0.00 N ATOM 442 CD2 HIS A 32 6.023 5.792 1.326 1.00 0.00 C ATOM 443 CE1 HIS A 32 4.636 6.335 2.919 1.00 0.00 C ATOM 444 NE2 HIS A 32 5.370 6.845 1.916 1.00 0.00 N ATOM 0 H HIS A 32 3.884 1.958 1.890 1.00 0.00 H new ATOM 0 HA HIS A 32 5.511 3.183 -0.250 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.915 2.700 2.714 1.00 0.00 H new ATOM 0 HB3 HIS A 32 7.188 3.256 1.645 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.699 5.844 0.485 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.008 6.921 3.573 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.430 7.826 1.645 1.00 0.00 H new ATOM 452 N ILE A 33 7.359 1.067 0.830 1.00 0.00 N ATOM 453 CA ILE A 33 8.018 -0.225 0.795 1.00 0.00 C ATOM 454 C ILE A 33 8.471 -0.626 2.195 1.00 0.00 C ATOM 455 O ILE A 33 9.255 -1.557 2.365 1.00 0.00 O ATOM 456 CB ILE A 33 9.221 -0.231 -0.170 1.00 0.00 C ATOM 457 CG1 ILE A 33 10.263 0.808 0.246 1.00 0.00 C ATOM 458 CG2 ILE A 33 8.753 0.023 -1.595 1.00 0.00 C ATOM 459 CD1 ILE A 33 11.625 0.566 -0.364 1.00 0.00 C ATOM 0 H ILE A 33 7.917 1.824 1.226 1.00 0.00 H new ATOM 0 HA ILE A 33 7.293 -0.951 0.427 1.00 0.00 H new ATOM 0 HB ILE A 33 9.691 -1.214 -0.125 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.914 1.799 -0.044 1.00 0.00 H new ATOM 0 HG13 ILE A 33 10.354 0.807 1.332 1.00 0.00 H new ATOM 0 HG21 ILE A 33 9.612 0.016 -2.267 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.053 -0.758 -1.893 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.258 0.993 -1.648 1.00 0.00 H new ATOM 0 HD11 ILE A 33 12.317 1.339 -0.028 1.00 0.00 H new ATOM 0 HD12 ILE A 33 11.994 -0.411 -0.054 1.00 0.00 H new ATOM 0 HD13 ILE A 33 11.547 0.596 -1.451 1.00 0.00 H new ATOM 470 N HIS A 34 7.979 0.096 3.201 1.00 0.00 N ATOM 471 CA HIS A 34 8.384 -0.153 4.582 1.00 0.00 C ATOM 472 C HIS A 34 7.213 0.019 5.551 1.00 0.00 C ATOM 473 O HIS A 34 7.411 0.286 6.739 1.00 0.00 O ATOM 474 CB HIS A 34 9.525 0.794 4.972 1.00 0.00 C ATOM 475 CG HIS A 34 10.713 0.092 5.552 1.00 0.00 C ATOM 476 ND1 HIS A 34 11.943 0.125 4.939 1.00 0.00 N ATOM 477 CD2 HIS A 34 10.806 -0.640 6.688 1.00 0.00 C ATOM 478 CE1 HIS A 34 12.750 -0.584 5.712 1.00 0.00 C ATOM 479 NE2 HIS A 34 12.104 -1.068 6.782 1.00 0.00 N ATOM 0 H HIS A 34 7.304 0.852 3.086 1.00 0.00 H new ATOM 0 HA HIS A 34 8.726 -1.186 4.648 1.00 0.00 H new ATOM 0 HB2 HIS A 34 9.839 1.354 4.091 1.00 0.00 H new ATOM 0 HB3 HIS A 34 9.153 1.520 5.695 1.00 0.00 H new ATOM 0 HD2 HIS A 34 10.009 -0.847 7.387 1.00 0.00 H new ATOM 0 HE1 HIS A 34 13.797 -0.751 5.507 1.00 0.00 H new ATOM 0 HE2 HIS A 34 12.502 -1.644 7.524 1.00 0.00 H new ATOM 487 N CYS A 35 5.994 -0.115 5.044 1.00 0.00 N ATOM 488 CA CYS A 35 4.804 0.029 5.875 1.00 0.00 C ATOM 489 C CYS A 35 4.403 -1.306 6.496 1.00 0.00 C ATOM 490 O CYS A 35 4.241 -1.421 7.712 1.00 0.00 O ATOM 491 CB CYS A 35 3.655 0.564 5.030 1.00 0.00 C ATOM 492 SG CYS A 35 4.197 1.619 3.659 1.00 0.00 S ATOM 0 H CYS A 35 5.803 -0.323 4.064 1.00 0.00 H new ATOM 0 HA CYS A 35 5.030 0.728 6.681 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.087 -0.276 4.629 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.978 1.131 5.669 1.00 0.00 H new ATOM 497 N LEU A 36 4.166 -2.284 5.638 1.00 0.00 N ATOM 498 CA LEU A 36 3.704 -3.594 6.076 1.00 0.00 C ATOM 499 C LEU A 36 4.866 -4.433 6.593 1.00 0.00 C ATOM 500 O LEU A 36 6.026 -4.163 6.278 1.00 0.00 O ATOM 501 CB LEU A 36 3.003 -4.333 4.929 1.00 0.00 C ATOM 502 CG LEU A 36 3.071 -3.649 3.563 1.00 0.00 C ATOM 503 CD1 LEU A 36 4.242 -4.184 2.755 1.00 0.00 C ATOM 504 CD2 LEU A 36 1.769 -3.851 2.807 1.00 0.00 C ATOM 0 H LEU A 36 4.286 -2.196 4.629 1.00 0.00 H new ATOM 0 HA LEU A 36 2.992 -3.442 6.887 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.441 -5.327 4.840 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.955 -4.469 5.195 1.00 0.00 H new ATOM 0 HG LEU A 36 3.221 -2.581 3.719 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.274 -3.685 1.786 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.171 -3.994 3.292 1.00 0.00 H new ATOM 0 HD13 LEU A 36 4.122 -5.257 2.607 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.832 -3.359 1.836 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.594 -4.917 2.663 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.946 -3.422 3.379 1.00 0.00 H new ATOM 516 N ARG A 37 4.538 -5.467 7.368 1.00 0.00 N ATOM 517 CA ARG A 37 5.545 -6.380 7.910 1.00 0.00 C ATOM 518 C ARG A 37 6.375 -7.026 6.793 1.00 0.00 C ATOM 519 O ARG A 37 7.602 -6.935 6.816 1.00 0.00 O ATOM 520 CB ARG A 37 4.892 -7.452 8.786 1.00 0.00 C ATOM 521 CG ARG A 37 5.258 -7.340 10.256 1.00 0.00 C ATOM 522 CD ARG A 37 6.694 -7.767 10.509 1.00 0.00 C ATOM 523 NE ARG A 37 7.574 -6.624 10.741 1.00 0.00 N ATOM 524 CZ ARG A 37 8.797 -6.508 10.230 1.00 0.00 C ATOM 525 NH1 ARG A 37 9.290 -7.451 9.438 1.00 0.00 N ATOM 526 NH2 ARG A 37 9.524 -5.436 10.505 1.00 0.00 N ATOM 0 H ARG A 37 3.580 -5.694 7.635 1.00 0.00 H new ATOM 0 HA ARG A 37 6.222 -5.793 8.531 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.809 -7.383 8.683 1.00 0.00 H new ATOM 0 HB3 ARG A 37 5.185 -8.436 8.421 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.120 -6.311 10.589 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.584 -7.960 10.848 1.00 0.00 H new ATOM 0 HD2 ARG A 37 6.728 -8.431 11.373 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.058 -8.337 9.654 1.00 0.00 H new ATOM 0 HE ARG A 37 7.229 -5.867 11.332 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.730 -8.274 9.216 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.229 -7.353 9.051 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.146 -4.704 11.106 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.462 -5.342 10.116 1.00 0.00 H new ATOM 540 N PRO A 38 5.737 -7.624 5.755 1.00 0.00 N ATOM 541 CA PRO A 38 6.468 -8.154 4.602 1.00 0.00 C ATOM 542 C PRO A 38 6.970 -7.022 3.704 1.00 0.00 C ATOM 543 O PRO A 38 6.468 -6.812 2.596 1.00 0.00 O ATOM 544 CB PRO A 38 5.425 -9.003 3.879 1.00 0.00 C ATOM 545 CG PRO A 38 4.123 -8.367 4.210 1.00 0.00 C ATOM 546 CD PRO A 38 4.275 -7.783 5.591 1.00 0.00 C ATOM 0 HA PRO A 38 7.355 -8.721 4.886 1.00 0.00 H new ATOM 0 HB2 PRO A 38 5.599 -9.012 2.803 1.00 0.00 H new ATOM 0 HB3 PRO A 38 5.456 -10.039 4.215 1.00 0.00 H new ATOM 0 HG2 PRO A 38 3.874 -7.592 3.485 1.00 0.00 H new ATOM 0 HG3 PRO A 38 3.315 -9.099 4.184 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.757 -6.828 5.679 1.00 0.00 H new ATOM 0 HD3 PRO A 38 3.858 -8.443 6.351 1.00 0.00 H new ATOM 554 N ALA A 39 7.866 -6.217 4.264 1.00 0.00 N ATOM 555 CA ALA A 39 8.359 -5.015 3.610 1.00 0.00 C ATOM 556 C ALA A 39 9.066 -5.338 2.303 1.00 0.00 C ATOM 557 O ALA A 39 9.499 -6.473 2.067 1.00 0.00 O ATOM 558 CB ALA A 39 9.286 -4.249 4.547 1.00 0.00 C ATOM 0 H ALA A 39 8.270 -6.382 5.186 1.00 0.00 H new ATOM 0 HA ALA A 39 7.500 -4.388 3.370 1.00 0.00 H new ATOM 0 HB1 ALA A 39 9.649 -3.351 4.046 1.00 0.00 H new ATOM 0 HB2 ALA A 39 8.741 -3.967 5.448 1.00 0.00 H new ATOM 0 HB3 ALA A 39 10.132 -4.880 4.818 1.00 0.00 H new ATOM 564 N LEU A 40 9.147 -4.338 1.446 1.00 0.00 N ATOM 565 CA LEU A 40 9.766 -4.487 0.148 1.00 0.00 C ATOM 566 C LEU A 40 11.128 -3.816 0.140 1.00 0.00 C ATOM 567 O LEU A 40 11.248 -2.635 0.461 1.00 0.00 O ATOM 568 CB LEU A 40 8.874 -3.874 -0.934 1.00 0.00 C ATOM 569 CG LEU A 40 7.609 -4.666 -1.281 1.00 0.00 C ATOM 570 CD1 LEU A 40 7.882 -6.164 -1.270 1.00 0.00 C ATOM 571 CD2 LEU A 40 6.473 -4.319 -0.331 1.00 0.00 C ATOM 0 H LEU A 40 8.786 -3.402 1.632 1.00 0.00 H new ATOM 0 HA LEU A 40 9.894 -5.549 -0.060 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.578 -2.875 -0.612 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.466 -3.754 -1.842 1.00 0.00 H new ATOM 0 HG LEU A 40 7.306 -4.385 -2.290 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.968 -6.702 -1.519 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.653 -6.399 -2.004 1.00 0.00 H new ATOM 0 HD13 LEU A 40 8.221 -6.465 -0.279 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.587 -4.894 -0.598 1.00 0.00 H new ATOM 0 HD22 LEU A 40 6.767 -4.559 0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.250 -3.254 -0.404 1.00 0.00 H new ATOM 583 N TYR A 41 12.140 -4.557 -0.267 1.00 0.00 N ATOM 584 CA TYR A 41 13.485 -4.014 -0.370 1.00 0.00 C ATOM 585 C TYR A 41 13.626 -3.266 -1.687 1.00 0.00 C ATOM 586 O TYR A 41 14.367 -2.288 -1.791 1.00 0.00 O ATOM 587 CB TYR A 41 14.520 -5.135 -0.267 1.00 0.00 C ATOM 588 CG TYR A 41 14.435 -5.914 1.027 1.00 0.00 C ATOM 589 CD1 TYR A 41 15.139 -5.504 2.150 1.00 0.00 C ATOM 590 CD2 TYR A 41 13.649 -7.054 1.125 1.00 0.00 C ATOM 591 CE1 TYR A 41 15.061 -6.206 3.335 1.00 0.00 C ATOM 592 CE2 TYR A 41 13.565 -7.763 2.307 1.00 0.00 C ATOM 593 CZ TYR A 41 14.272 -7.335 3.409 1.00 0.00 C ATOM 594 OH TYR A 41 14.193 -8.037 4.588 1.00 0.00 O ATOM 0 H TYR A 41 12.059 -5.538 -0.533 1.00 0.00 H new ATOM 0 HA TYR A 41 13.661 -3.320 0.452 1.00 0.00 H new ATOM 0 HB2 TYR A 41 14.387 -5.820 -1.104 1.00 0.00 H new ATOM 0 HB3 TYR A 41 15.518 -4.707 -0.360 1.00 0.00 H new ATOM 0 HD1 TYR A 41 15.758 -4.621 2.096 1.00 0.00 H new ATOM 0 HD2 TYR A 41 13.094 -7.392 0.262 1.00 0.00 H new ATOM 0 HE1 TYR A 41 15.615 -5.873 4.200 1.00 0.00 H new ATOM 0 HE2 TYR A 41 12.949 -8.648 2.367 1.00 0.00 H new ATOM 0 HH TYR A 41 13.595 -8.805 4.472 1.00 0.00 H new ATOM 604 N GLU A 42 12.794 -3.653 -2.640 1.00 0.00 N ATOM 605 CA GLU A 42 12.698 -2.966 -3.914 1.00 0.00 C ATOM 606 C GLU A 42 11.228 -2.761 -4.258 1.00 0.00 C ATOM 607 O GLU A 42 10.372 -3.515 -3.796 1.00 0.00 O ATOM 608 CB GLU A 42 13.393 -3.771 -5.010 1.00 0.00 C ATOM 609 CG GLU A 42 13.018 -5.242 -5.008 1.00 0.00 C ATOM 610 CD GLU A 42 14.209 -6.149 -4.791 1.00 0.00 C ATOM 611 OE1 GLU A 42 14.908 -5.994 -3.765 1.00 0.00 O ATOM 612 OE2 GLU A 42 14.452 -7.028 -5.645 1.00 0.00 O ATOM 0 H GLU A 42 12.167 -4.452 -2.551 1.00 0.00 H new ATOM 0 HA GLU A 42 13.194 -1.998 -3.841 1.00 0.00 H new ATOM 0 HB2 GLU A 42 13.143 -3.341 -5.980 1.00 0.00 H new ATOM 0 HB3 GLU A 42 14.472 -3.679 -4.889 1.00 0.00 H new ATOM 0 HG2 GLU A 42 12.281 -5.424 -4.226 1.00 0.00 H new ATOM 0 HG3 GLU A 42 12.544 -5.493 -5.957 1.00 0.00 H new ATOM 619 N VAL A 43 10.927 -1.713 -5.009 1.00 0.00 N ATOM 620 CA VAL A 43 9.542 -1.402 -5.344 1.00 0.00 C ATOM 621 C VAL A 43 8.988 -2.395 -6.362 1.00 0.00 C ATOM 622 O VAL A 43 9.550 -2.566 -7.448 1.00 0.00 O ATOM 623 CB VAL A 43 9.391 0.032 -5.893 1.00 0.00 C ATOM 624 CG1 VAL A 43 7.937 0.478 -5.826 1.00 0.00 C ATOM 625 CG2 VAL A 43 10.286 0.995 -5.126 1.00 0.00 C ATOM 0 H VAL A 43 11.615 -1.067 -5.396 1.00 0.00 H new ATOM 0 HA VAL A 43 8.972 -1.478 -4.418 1.00 0.00 H new ATOM 0 HB VAL A 43 9.702 0.036 -6.938 1.00 0.00 H new ATOM 0 HG11 VAL A 43 7.849 1.492 -6.217 1.00 0.00 H new ATOM 0 HG12 VAL A 43 7.322 -0.196 -6.422 1.00 0.00 H new ATOM 0 HG13 VAL A 43 7.598 0.458 -4.790 1.00 0.00 H new ATOM 0 HG21 VAL A 43 10.166 2.001 -5.527 1.00 0.00 H new ATOM 0 HG22 VAL A 43 10.008 0.989 -4.072 1.00 0.00 H new ATOM 0 HG23 VAL A 43 11.326 0.685 -5.229 1.00 0.00 H new ATOM 635 N PRO A 44 7.911 -3.108 -5.995 1.00 0.00 N ATOM 636 CA PRO A 44 7.289 -4.117 -6.855 1.00 0.00 C ATOM 637 C PRO A 44 6.542 -3.489 -8.026 1.00 0.00 C ATOM 638 O PRO A 44 5.972 -2.404 -7.904 1.00 0.00 O ATOM 639 CB PRO A 44 6.304 -4.844 -5.925 1.00 0.00 C ATOM 640 CG PRO A 44 6.645 -4.392 -4.544 1.00 0.00 C ATOM 641 CD PRO A 44 7.241 -3.024 -4.692 1.00 0.00 C ATOM 0 HA PRO A 44 8.032 -4.778 -7.301 1.00 0.00 H new ATOM 0 HB2 PRO A 44 5.273 -4.595 -6.175 1.00 0.00 H new ATOM 0 HB3 PRO A 44 6.402 -5.925 -6.019 1.00 0.00 H new ATOM 0 HG2 PRO A 44 5.757 -4.365 -3.912 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.351 -5.076 -4.073 1.00 0.00 H new ATOM 0 HD2 PRO A 44 6.478 -2.245 -4.677 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.942 -2.798 -3.889 1.00 0.00 H new ATOM 649 N ASP A 45 6.562 -4.169 -9.162 1.00 0.00 N ATOM 650 CA ASP A 45 5.909 -3.674 -10.365 1.00 0.00 C ATOM 651 C ASP A 45 5.446 -4.838 -11.234 1.00 0.00 C ATOM 652 O ASP A 45 6.204 -5.774 -11.489 1.00 0.00 O ATOM 653 CB ASP A 45 6.866 -2.770 -11.148 1.00 0.00 C ATOM 654 CG ASP A 45 6.351 -2.417 -12.529 1.00 0.00 C ATOM 655 OD1 ASP A 45 5.234 -1.865 -12.635 1.00 0.00 O ATOM 656 OD2 ASP A 45 7.069 -2.671 -13.517 1.00 0.00 O ATOM 0 H ASP A 45 7.026 -5.070 -9.277 1.00 0.00 H new ATOM 0 HA ASP A 45 5.035 -3.091 -10.076 1.00 0.00 H new ATOM 0 HB2 ASP A 45 7.034 -1.853 -10.584 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.831 -3.267 -11.242 1.00 0.00 H new ATOM 661 N GLY A 46 4.187 -4.801 -11.644 1.00 0.00 N ATOM 662 CA GLY A 46 3.644 -5.865 -12.462 1.00 0.00 C ATOM 663 C GLY A 46 2.365 -6.441 -11.891 1.00 0.00 C ATOM 664 O GLY A 46 1.271 -5.971 -12.204 1.00 0.00 O ATOM 0 H GLY A 46 3.531 -4.052 -11.424 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.451 -5.485 -13.465 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.385 -6.659 -12.558 1.00 0.00 H new ATOM 668 N GLU A 47 2.499 -7.468 -11.062 1.00 0.00 N ATOM 669 CA GLU A 47 1.344 -8.121 -10.454 1.00 0.00 C ATOM 670 C GLU A 47 1.538 -8.252 -8.947 1.00 0.00 C ATOM 671 O GLU A 47 1.899 -9.318 -8.446 1.00 0.00 O ATOM 672 CB GLU A 47 1.108 -9.509 -11.068 1.00 0.00 C ATOM 673 CG GLU A 47 1.535 -9.629 -12.521 1.00 0.00 C ATOM 674 CD GLU A 47 2.899 -10.263 -12.674 1.00 0.00 C ATOM 675 OE1 GLU A 47 3.025 -11.478 -12.425 1.00 0.00 O ATOM 676 OE2 GLU A 47 3.851 -9.546 -13.042 1.00 0.00 O ATOM 0 H GLU A 47 3.398 -7.869 -10.794 1.00 0.00 H new ATOM 0 HA GLU A 47 0.469 -7.501 -10.650 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.649 -10.251 -10.480 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.048 -9.752 -10.991 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.799 -10.222 -13.065 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.545 -8.639 -12.976 1.00 0.00 H new ATOM 683 N TRP A 48 1.317 -7.162 -8.232 1.00 0.00 N ATOM 684 CA TRP A 48 1.481 -7.155 -6.788 1.00 0.00 C ATOM 685 C TRP A 48 0.123 -7.138 -6.090 1.00 0.00 C ATOM 686 O TRP A 48 -0.589 -6.135 -6.119 1.00 0.00 O ATOM 687 CB TRP A 48 2.317 -5.944 -6.356 1.00 0.00 C ATOM 688 CG TRP A 48 2.538 -5.860 -4.874 1.00 0.00 C ATOM 689 CD1 TRP A 48 3.446 -6.568 -4.139 1.00 0.00 C ATOM 690 CD2 TRP A 48 1.839 -5.019 -3.947 1.00 0.00 C ATOM 691 NE1 TRP A 48 3.351 -6.221 -2.812 1.00 0.00 N ATOM 692 CE2 TRP A 48 2.369 -5.273 -2.669 1.00 0.00 C ATOM 693 CE3 TRP A 48 0.810 -4.080 -4.074 1.00 0.00 C ATOM 694 CZ2 TRP A 48 1.912 -4.616 -1.528 1.00 0.00 C ATOM 695 CZ3 TRP A 48 0.356 -3.429 -2.940 1.00 0.00 C ATOM 696 CH2 TRP A 48 0.904 -3.702 -1.682 1.00 0.00 C ATOM 0 H TRP A 48 1.023 -6.269 -8.628 1.00 0.00 H new ATOM 0 HA TRP A 48 2.004 -8.066 -6.496 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.284 -5.984 -6.857 1.00 0.00 H new ATOM 0 HB3 TRP A 48 1.822 -5.033 -6.693 1.00 0.00 H new ATOM 0 HD1 TRP A 48 4.137 -7.294 -4.541 1.00 0.00 H new ATOM 0 HE1 TRP A 48 3.918 -6.606 -2.057 1.00 0.00 H new ATOM 0 HE3 TRP A 48 0.377 -3.867 -5.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.338 -4.820 -0.557 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -0.434 -2.698 -3.028 1.00 0.00 H new ATOM 0 HH2 TRP A 48 0.524 -3.182 -0.815 1.00 0.00 H new ATOM 707 N GLN A 49 -0.200 -8.232 -5.413 1.00 0.00 N ATOM 708 CA GLN A 49 -1.405 -8.295 -4.607 1.00 0.00 C ATOM 709 C GLN A 49 -1.034 -8.119 -3.143 1.00 0.00 C ATOM 710 O GLN A 49 0.016 -8.593 -2.703 1.00 0.00 O ATOM 711 CB GLN A 49 -2.147 -9.618 -4.825 1.00 0.00 C ATOM 712 CG GLN A 49 -3.644 -9.455 -5.083 1.00 0.00 C ATOM 713 CD GLN A 49 -4.066 -8.003 -5.235 1.00 0.00 C ATOM 714 OE1 GLN A 49 -3.870 -7.390 -6.287 1.00 0.00 O ATOM 715 NE2 GLN A 49 -4.658 -7.446 -4.190 1.00 0.00 N ATOM 0 H GLN A 49 0.358 -9.086 -5.408 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.078 -7.492 -4.909 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.698 -10.140 -5.670 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.006 -10.250 -3.948 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.913 -10.002 -5.986 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.200 -9.905 -4.260 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.802 -7.987 -3.337 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.970 -6.476 -4.238 1.00 0.00 H new ATOM 724 N CYS A 50 -1.796 -7.298 -2.449 1.00 0.00 N ATOM 725 CA CYS A 50 -1.453 -6.894 -1.106 1.00 0.00 C ATOM 726 C CYS A 50 -1.727 -7.983 -0.079 1.00 0.00 C ATOM 727 O CYS A 50 -2.725 -8.698 -0.157 1.00 0.00 O ATOM 728 CB CYS A 50 -2.263 -5.663 -0.760 1.00 0.00 C ATOM 729 SG CYS A 50 -3.802 -5.519 -1.719 1.00 0.00 S ATOM 0 H CYS A 50 -2.665 -6.896 -2.800 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.383 -6.689 -1.076 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.506 -5.684 0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.653 -4.776 -0.930 1.00 0.00 H new ATOM 734 N PRO A 51 -0.861 -8.084 0.929 1.00 0.00 N ATOM 735 CA PRO A 51 -1.020 -9.010 2.031 1.00 0.00 C ATOM 736 C PRO A 51 -1.582 -8.316 3.274 1.00 0.00 C ATOM 737 O PRO A 51 -1.229 -8.667 4.402 1.00 0.00 O ATOM 738 CB PRO A 51 0.423 -9.438 2.271 1.00 0.00 C ATOM 739 CG PRO A 51 1.248 -8.229 1.924 1.00 0.00 C ATOM 740 CD PRO A 51 0.383 -7.322 1.074 1.00 0.00 C ATOM 0 HA PRO A 51 -1.712 -9.825 1.821 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.579 -9.739 3.307 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.691 -10.291 1.648 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.573 -7.713 2.828 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.148 -8.520 1.382 1.00 0.00 H new ATOM 0 HD2 PRO A 51 0.212 -6.360 1.557 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.844 -7.116 0.108 1.00 0.00 H new ATOM 748 N ARG A 52 -2.322 -7.225 3.066 1.00 0.00 N ATOM 749 CA ARG A 52 -2.770 -6.405 4.185 1.00 0.00 C ATOM 750 C ARG A 52 -4.222 -5.948 4.053 1.00 0.00 C ATOM 751 O ARG A 52 -5.008 -6.149 4.975 1.00 0.00 O ATOM 752 CB ARG A 52 -1.859 -5.191 4.349 1.00 0.00 C ATOM 753 CG ARG A 52 -1.375 -4.993 5.775 1.00 0.00 C ATOM 754 CD ARG A 52 -0.108 -5.788 6.048 1.00 0.00 C ATOM 755 NE ARG A 52 -0.386 -7.123 6.583 1.00 0.00 N ATOM 756 CZ ARG A 52 -0.079 -7.514 7.824 1.00 0.00 C ATOM 757 NH1 ARG A 52 0.481 -6.662 8.678 1.00 0.00 N ATOM 758 NH2 ARG A 52 -0.332 -8.760 8.206 1.00 0.00 N ATOM 0 H ARG A 52 -2.618 -6.895 2.147 1.00 0.00 H new ATOM 0 HA ARG A 52 -2.715 -7.037 5.072 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -0.997 -5.301 3.692 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.394 -4.298 4.027 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -1.187 -3.934 5.953 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -2.156 -5.300 6.471 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.464 -5.882 5.125 1.00 0.00 H new ATOM 0 HD3 ARG A 52 0.516 -5.240 6.754 1.00 0.00 H new ATOM 0 HE ARG A 52 -0.843 -7.797 5.969 1.00 0.00 H new ATOM 0 HH11 ARG A 52 0.678 -5.704 8.387 1.00 0.00 H new ATOM 0 HH12 ARG A 52 0.713 -6.966 9.624 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -0.760 -9.417 7.553 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -0.099 -9.061 9.152 1.00 0.00 H new ATOM 772 N CYS A 53 -4.551 -5.220 2.981 1.00 0.00 N ATOM 773 CA CYS A 53 -5.886 -4.644 2.851 1.00 0.00 C ATOM 774 C CYS A 53 -6.967 -5.724 2.877 1.00 0.00 C ATOM 775 O CYS A 53 -8.012 -5.543 3.501 1.00 0.00 O ATOM 776 CB CYS A 53 -6.005 -3.824 1.570 1.00 0.00 C ATOM 777 SG CYS A 53 -4.443 -3.122 0.947 1.00 0.00 S ATOM 0 H CYS A 53 -3.921 -5.020 2.205 1.00 0.00 H new ATOM 0 HA CYS A 53 -6.037 -3.986 3.707 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -6.436 -4.455 0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.707 -3.008 1.744 1.00 0.00 H new ATOM 782 N THR A 54 -6.699 -6.842 2.206 1.00 0.00 N ATOM 783 CA THR A 54 -7.635 -7.968 2.117 1.00 0.00 C ATOM 784 C THR A 54 -9.023 -7.500 1.687 1.00 0.00 C ATOM 785 O THR A 54 -10.012 -7.691 2.398 1.00 0.00 O ATOM 786 CB THR A 54 -7.737 -8.773 3.440 1.00 0.00 C ATOM 787 OG1 THR A 54 -7.417 -7.954 4.575 1.00 0.00 O ATOM 788 CG2 THR A 54 -6.800 -9.969 3.409 1.00 0.00 C ATOM 0 H THR A 54 -5.824 -6.996 1.706 1.00 0.00 H new ATOM 0 HA THR A 54 -7.230 -8.636 1.357 1.00 0.00 H new ATOM 0 HB THR A 54 -8.767 -9.117 3.534 1.00 0.00 H new ATOM 0 HG1 THR A 54 -8.018 -7.181 4.600 1.00 0.00 H new ATOM 0 HG21 THR A 54 -6.885 -10.522 4.345 1.00 0.00 H new ATOM 0 HG22 THR A 54 -7.069 -10.620 2.577 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.774 -9.624 3.283 1.00 0.00 H new ATOM 796 N CYS A 55 -9.079 -6.870 0.523 1.00 0.00 N ATOM 797 CA CYS A 55 -10.326 -6.351 -0.021 1.00 0.00 C ATOM 798 C CYS A 55 -11.271 -7.488 -0.401 1.00 0.00 C ATOM 799 O CYS A 55 -10.842 -8.630 -0.568 1.00 0.00 O ATOM 800 CB CYS A 55 -10.019 -5.493 -1.248 1.00 0.00 C ATOM 801 SG CYS A 55 -8.499 -5.968 -2.098 1.00 0.00 S ATOM 0 H CYS A 55 -8.265 -6.704 -0.069 1.00 0.00 H new ATOM 0 HA CYS A 55 -10.818 -5.745 0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -10.853 -5.561 -1.947 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -9.944 -4.450 -0.942 1.00 0.00 H new ATOM 0 HG CYS A 55 -7.547 -5.142 -1.779 1.00 0.00 H new ATOM 807 N PRO A 56 -12.577 -7.196 -0.542 1.00 0.00 N ATOM 808 CA PRO A 56 -13.589 -8.203 -0.892 1.00 0.00 C ATOM 809 C PRO A 56 -13.461 -8.690 -2.335 1.00 0.00 C ATOM 810 O PRO A 56 -14.283 -9.471 -2.815 1.00 0.00 O ATOM 811 CB PRO A 56 -14.923 -7.470 -0.694 1.00 0.00 C ATOM 812 CG PRO A 56 -14.588 -6.248 0.089 1.00 0.00 C ATOM 813 CD PRO A 56 -13.191 -5.883 -0.309 1.00 0.00 C ATOM 0 HA PRO A 56 -13.486 -9.099 -0.280 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -15.376 -7.212 -1.651 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -15.640 -8.095 -0.161 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -15.283 -5.438 -0.133 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -14.653 -6.439 1.160 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -13.173 -5.261 -1.204 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -12.677 -5.327 0.475 1.00 0.00 H new ATOM 821 N ALA A 57 -12.387 -8.281 -3.000 1.00 0.00 N ATOM 822 CA ALA A 57 -12.092 -8.745 -4.344 1.00 0.00 C ATOM 823 C ALA A 57 -11.375 -10.087 -4.279 1.00 0.00 C ATOM 824 O ALA A 57 -10.166 -10.179 -4.515 1.00 0.00 O ATOM 825 CB ALA A 57 -11.252 -7.719 -5.091 1.00 0.00 C ATOM 0 H ALA A 57 -11.703 -7.624 -2.624 1.00 0.00 H new ATOM 0 HA ALA A 57 -13.027 -8.873 -4.889 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -11.041 -8.084 -6.096 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -11.798 -6.778 -5.154 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -10.314 -7.559 -4.559 1.00 0.00 H new ATOM 831 N LEU A 58 -12.107 -11.102 -3.847 1.00 0.00 N ATOM 832 CA LEU A 58 -11.552 -12.429 -3.656 1.00 0.00 C ATOM 833 C LEU A 58 -12.590 -13.482 -4.012 1.00 0.00 C ATOM 834 O LEU A 58 -12.941 -14.329 -3.191 1.00 0.00 O ATOM 835 CB LEU A 58 -11.096 -12.613 -2.205 1.00 0.00 C ATOM 836 CG LEU A 58 -9.600 -12.850 -2.020 1.00 0.00 C ATOM 837 CD1 LEU A 58 -8.955 -11.659 -1.329 1.00 0.00 C ATOM 838 CD2 LEU A 58 -9.360 -14.124 -1.224 1.00 0.00 C ATOM 0 H LEU A 58 -13.099 -11.028 -3.620 1.00 0.00 H new ATOM 0 HA LEU A 58 -10.688 -12.544 -4.311 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -11.381 -11.728 -1.636 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -11.637 -13.456 -1.775 1.00 0.00 H new ATOM 0 HG LEU A 58 -9.143 -12.966 -3.003 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.888 -11.844 -1.205 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -9.100 -10.765 -1.935 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -9.414 -11.513 -0.351 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -8.288 -14.279 -1.100 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -9.829 -14.035 -0.244 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -9.791 -14.972 -1.756 1.00 0.00 H new ATOM 850 N LYS A 59 -13.119 -13.385 -5.226 1.00 0.00 N ATOM 851 CA LYS A 59 -14.147 -14.306 -5.689 1.00 0.00 C ATOM 852 C LYS A 59 -13.585 -15.713 -5.837 1.00 0.00 C ATOM 853 O LYS A 59 -14.281 -16.701 -5.599 1.00 0.00 O ATOM 854 CB LYS A 59 -14.726 -13.831 -7.018 1.00 0.00 C ATOM 855 CG LYS A 59 -15.517 -12.539 -6.908 1.00 0.00 C ATOM 856 CD LYS A 59 -16.702 -12.530 -7.856 1.00 0.00 C ATOM 857 CE LYS A 59 -17.481 -11.230 -7.766 1.00 0.00 C ATOM 858 NZ LYS A 59 -18.287 -10.987 -8.990 1.00 0.00 N ATOM 0 H LYS A 59 -12.851 -12.676 -5.908 1.00 0.00 H new ATOM 0 HA LYS A 59 -14.943 -14.329 -4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -13.913 -13.690 -7.730 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -15.372 -14.610 -7.423 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -15.868 -12.412 -5.884 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -14.866 -11.693 -7.129 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -16.352 -12.675 -8.878 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -17.361 -13.366 -7.623 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -18.138 -11.259 -6.897 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -16.790 -10.401 -7.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -18.805 -10.091 -8.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -17.657 -10.934 -9.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -18.964 -11.766 -9.120 1.00 0.00 H new ATOM 872 N GLY A 60 -12.312 -15.797 -6.181 1.00 0.00 N ATOM 873 CA GLY A 60 -11.662 -17.084 -6.293 1.00 0.00 C ATOM 874 C GLY A 60 -10.432 -17.167 -5.417 1.00 0.00 C ATOM 875 O GLY A 60 -10.430 -17.853 -4.396 1.00 0.00 O ATOM 0 H GLY A 60 -11.715 -14.995 -6.385 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -12.362 -17.871 -6.013 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -11.382 -17.261 -7.331 1.00 0.00 H new ATOM 879 N LYS A 61 -9.407 -16.421 -5.787 1.00 0.00 N ATOM 880 CA LYS A 61 -8.174 -16.369 -5.020 1.00 0.00 C ATOM 881 C LYS A 61 -7.676 -14.936 -4.937 1.00 0.00 C ATOM 882 O LYS A 61 -8.358 -14.042 -5.481 1.00 0.00 O ATOM 883 CB LYS A 61 -7.109 -17.258 -5.666 1.00 0.00 C ATOM 884 CG LYS A 61 -6.950 -17.030 -7.162 1.00 0.00 C ATOM 885 CD LYS A 61 -5.541 -16.589 -7.512 1.00 0.00 C ATOM 886 CE LYS A 61 -4.794 -17.675 -8.264 1.00 0.00 C ATOM 887 NZ LYS A 61 -4.901 -17.506 -9.737 1.00 0.00 N ATOM 888 OXT LYS A 61 -6.599 -14.707 -4.354 1.00 0.00 O ATOM 0 H LYS A 61 -9.404 -15.837 -6.623 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.371 -16.736 -4.013 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.152 -17.079 -5.176 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.365 -18.303 -5.492 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.188 -17.949 -7.698 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.662 -16.274 -7.493 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.581 -15.685 -8.119 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.000 -16.337 -6.600 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -3.744 -17.661 -7.973 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.190 -18.650 -7.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -4.377 -18.268 -10.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.901 -17.545 -10.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.500 -16.587 -10.011 1.00 0.00 H new TER 902 LYS A 61 HETATM 903 ZN ZN A 62 -4.504 -3.444 -1.318 1.00 0.00 ZN HETATM 904 ZN ZN A 63 3.884 3.795 4.332 1.00 0.00 ZN