USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 486 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 45 HIS HD1 : A 45 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 51 HIS HE2 : A 51 HIS NE2 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.11 (180deg=0) USER MOD Single : A 2 SER OG : rot 41:sc= 0.0133 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 25:sc= 0.527 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 47:sc= 1.21 USER MOD Single : A 11 LYS NZ :NH3+ -121:sc= 0.273 (180deg=-3.02!) USER MOD Single : A 12 GLN : amide:sc= -1.74! C(o=-1.7!,f=-8.5!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.623 K(o=-0.62,f=-1.1) USER MOD Single : A 22 GLN : amide:sc= -1.5 X(o=-1.5,f=-1.5) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.32 K(o=-1.3,f=-7.7!) USER MOD Single : A 30 GLN :FLIP amide:sc= 0.968 F(o=-0.9,f=0.97) USER MOD Single : A 34 SER OG : rot -72:sc= 1.12 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl -149:sc= -0.44 (180deg=-1.89!) USER MOD Single : A 50 GLN : amide:sc= -0.251 K(o=-0.25,f=-3.3!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HD1:sc= -0.0757 X(o=-0.076,f=-0.002) USER MOD Single : A 58 MET CE :methyl -177:sc= 0 (180deg=-0.015) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 1:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 23.668 -20.038 21.821 1.00 0.00 N ATOM 2 CA GLY A 1 23.293 -20.211 20.429 1.00 0.00 C ATOM 3 C GLY A 1 21.818 -19.959 20.191 1.00 0.00 C ATOM 4 O GLY A 1 21.045 -19.812 21.138 1.00 0.00 O ATOM 0 H1 GLY A 1 24.308 -19.223 21.909 1.00 0.00 H new ATOM 0 H2 GLY A 1 22.815 -19.872 22.392 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.150 -20.895 22.160 1.00 0.00 H new ATOM 0 HA2 GLY A 1 23.879 -19.531 19.811 1.00 0.00 H new ATOM 0 HA3 GLY A 1 23.541 -21.224 20.112 1.00 0.00 H new ATOM 8 N SER A 2 21.426 -19.907 18.922 1.00 0.00 N ATOM 9 CA SER A 2 20.034 -19.665 18.561 1.00 0.00 C ATOM 10 C SER A 2 19.809 -19.904 17.071 1.00 0.00 C ATOM 11 O SER A 2 20.571 -19.423 16.232 1.00 0.00 O ATOM 12 CB SER A 2 19.632 -18.235 18.926 1.00 0.00 C ATOM 13 OG SER A 2 20.528 -17.294 18.363 1.00 0.00 O ATOM 0 H SER A 2 22.053 -20.029 18.127 1.00 0.00 H new ATOM 0 HA SER A 2 19.413 -20.364 19.121 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.621 -18.036 18.571 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.617 -18.124 20.010 1.00 0.00 H new ATOM 0 HG SER A 2 20.757 -17.566 17.450 1.00 0.00 H new ATOM 19 N SER A 3 18.757 -20.651 16.750 1.00 0.00 N ATOM 20 CA SER A 3 18.433 -20.958 15.362 1.00 0.00 C ATOM 21 C SER A 3 17.118 -20.302 14.953 1.00 0.00 C ATOM 22 O SER A 3 16.201 -20.167 15.762 1.00 0.00 O ATOM 23 CB SER A 3 18.346 -22.472 15.159 1.00 0.00 C ATOM 24 OG SER A 3 18.655 -22.826 13.822 1.00 0.00 O ATOM 0 H SER A 3 18.115 -21.054 17.432 1.00 0.00 H new ATOM 0 HA SER A 3 19.229 -20.560 14.733 1.00 0.00 H new ATOM 0 HB2 SER A 3 19.034 -22.973 15.840 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.343 -22.818 15.408 1.00 0.00 H new ATOM 0 HG SER A 3 18.594 -23.799 13.719 1.00 0.00 H new ATOM 30 N GLY A 4 17.034 -19.895 13.690 1.00 0.00 N ATOM 31 CA GLY A 4 15.828 -19.258 13.195 1.00 0.00 C ATOM 32 C GLY A 4 15.685 -19.377 11.690 1.00 0.00 C ATOM 33 O GLY A 4 16.293 -18.613 10.940 1.00 0.00 O ATOM 0 H GLY A 4 17.780 -19.995 13.001 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.960 -19.708 13.676 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.837 -18.204 13.474 1.00 0.00 H new ATOM 37 N SER A 5 14.881 -20.338 11.247 1.00 0.00 N ATOM 38 CA SER A 5 14.665 -20.558 9.822 1.00 0.00 C ATOM 39 C SER A 5 13.462 -19.762 9.326 1.00 0.00 C ATOM 40 O SER A 5 12.330 -20.000 9.747 1.00 0.00 O ATOM 41 CB SER A 5 14.458 -22.047 9.540 1.00 0.00 C ATOM 42 OG SER A 5 15.688 -22.750 9.576 1.00 0.00 O ATOM 0 H SER A 5 14.368 -20.977 11.855 1.00 0.00 H new ATOM 0 HA SER A 5 15.551 -20.215 9.288 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.774 -22.468 10.277 1.00 0.00 H new ATOM 0 HB3 SER A 5 13.992 -22.174 8.563 1.00 0.00 H new ATOM 0 HG SER A 5 15.528 -23.700 9.394 1.00 0.00 H new ATOM 48 N SER A 6 13.716 -18.816 8.428 1.00 0.00 N ATOM 49 CA SER A 6 12.655 -17.982 7.876 1.00 0.00 C ATOM 50 C SER A 6 12.765 -17.897 6.356 1.00 0.00 C ATOM 51 O SER A 6 13.792 -17.483 5.819 1.00 0.00 O ATOM 52 CB SER A 6 12.714 -16.578 8.482 1.00 0.00 C ATOM 53 OG SER A 6 13.884 -15.893 8.068 1.00 0.00 O ATOM 0 H SER A 6 14.647 -18.608 8.067 1.00 0.00 H new ATOM 0 HA SER A 6 11.699 -18.440 8.128 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.832 -16.012 8.183 1.00 0.00 H new ATOM 0 HB3 SER A 6 12.695 -16.647 9.570 1.00 0.00 H new ATOM 0 HG SER A 6 14.194 -16.262 7.215 1.00 0.00 H new ATOM 59 N GLY A 7 11.698 -18.293 5.669 1.00 0.00 N ATOM 60 CA GLY A 7 11.694 -18.256 4.218 1.00 0.00 C ATOM 61 C GLY A 7 10.453 -18.892 3.625 1.00 0.00 C ATOM 62 O GLY A 7 9.838 -18.337 2.714 1.00 0.00 O ATOM 0 H GLY A 7 10.836 -18.639 6.091 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.763 -17.221 3.884 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.578 -18.772 3.842 1.00 0.00 H new ATOM 66 N SER A 8 10.085 -20.060 4.141 1.00 0.00 N ATOM 67 CA SER A 8 8.911 -20.775 3.652 1.00 0.00 C ATOM 68 C SER A 8 7.659 -20.345 4.409 1.00 0.00 C ATOM 69 O SER A 8 7.353 -20.874 5.478 1.00 0.00 O ATOM 70 CB SER A 8 9.113 -22.285 3.794 1.00 0.00 C ATOM 71 OG SER A 8 9.881 -22.800 2.720 1.00 0.00 O ATOM 0 H SER A 8 10.582 -20.531 4.897 1.00 0.00 H new ATOM 0 HA SER A 8 8.779 -20.530 2.598 1.00 0.00 H new ATOM 0 HB2 SER A 8 9.612 -22.501 4.739 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.144 -22.783 3.824 1.00 0.00 H new ATOM 0 HG SER A 8 9.997 -23.766 2.835 1.00 0.00 H new ATOM 77 N ARG A 9 6.937 -19.381 3.847 1.00 0.00 N ATOM 78 CA ARG A 9 5.718 -18.878 4.468 1.00 0.00 C ATOM 79 C ARG A 9 4.589 -18.776 3.446 1.00 0.00 C ATOM 80 O ARG A 9 4.560 -17.855 2.629 1.00 0.00 O ATOM 81 CB ARG A 9 5.971 -17.509 5.102 1.00 0.00 C ATOM 82 CG ARG A 9 6.979 -17.542 6.240 1.00 0.00 C ATOM 83 CD ARG A 9 7.080 -16.192 6.934 1.00 0.00 C ATOM 84 NE ARG A 9 5.884 -15.888 7.715 1.00 0.00 N ATOM 85 CZ ARG A 9 5.558 -16.521 8.836 1.00 0.00 C ATOM 86 NH1 ARG A 9 6.334 -17.488 9.305 1.00 0.00 N ATOM 87 NH2 ARG A 9 4.453 -16.186 9.491 1.00 0.00 N ATOM 0 H ARG A 9 7.175 -18.933 2.962 1.00 0.00 H new ATOM 0 HA ARG A 9 5.419 -19.581 5.245 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.326 -16.822 4.334 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.027 -17.111 5.475 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.688 -18.303 6.964 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.957 -17.828 5.853 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.952 -16.185 7.588 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.234 -15.412 6.189 1.00 0.00 H new ATOM 0 HE ARG A 9 5.265 -15.149 7.381 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.184 -17.748 8.805 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.081 -17.972 10.166 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.854 -15.442 9.133 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.203 -16.673 10.352 1.00 0.00 H new ATOM 101 N SER A 10 3.663 -19.727 3.498 1.00 0.00 N ATOM 102 CA SER A 10 2.534 -19.747 2.575 1.00 0.00 C ATOM 103 C SER A 10 1.350 -18.976 3.148 1.00 0.00 C ATOM 104 O SER A 10 0.525 -19.530 3.876 1.00 0.00 O ATOM 105 CB SER A 10 2.121 -21.189 2.273 1.00 0.00 C ATOM 106 OG SER A 10 1.608 -21.825 3.430 1.00 0.00 O ATOM 0 H SER A 10 3.672 -20.494 4.170 1.00 0.00 H new ATOM 0 HA SER A 10 2.845 -19.264 1.649 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.368 -21.197 1.485 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.980 -21.746 1.899 1.00 0.00 H new ATOM 0 HG SER A 10 0.965 -21.232 3.871 1.00 0.00 H new ATOM 112 N LYS A 11 1.271 -17.692 2.815 1.00 0.00 N ATOM 113 CA LYS A 11 0.187 -16.842 3.294 1.00 0.00 C ATOM 114 C LYS A 11 -0.780 -16.504 2.164 1.00 0.00 C ATOM 115 O LYS A 11 -0.497 -16.765 0.995 1.00 0.00 O ATOM 116 CB LYS A 11 0.751 -15.554 3.900 1.00 0.00 C ATOM 117 CG LYS A 11 -0.046 -15.041 5.087 1.00 0.00 C ATOM 118 CD LYS A 11 0.529 -15.539 6.402 1.00 0.00 C ATOM 119 CE LYS A 11 -0.014 -16.913 6.763 1.00 0.00 C ATOM 120 NZ LYS A 11 0.840 -18.007 6.222 1.00 0.00 N ATOM 0 H LYS A 11 1.945 -17.217 2.215 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.358 -17.390 4.063 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.780 -15.730 4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.779 -14.782 3.131 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.050 -13.951 5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.083 -15.364 4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.616 -15.583 6.332 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.289 -14.832 7.196 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.078 -17.005 7.847 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.027 -17.017 6.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.274 -18.610 5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.633 -17.597 5.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.211 -18.579 7.008 1.00 0.00 H new ATOM 134 N GLN A 12 -1.919 -15.920 2.521 1.00 0.00 N ATOM 135 CA GLN A 12 -2.927 -15.546 1.535 1.00 0.00 C ATOM 136 C GLN A 12 -3.663 -16.776 1.015 1.00 0.00 C ATOM 137 O GLN A 12 -3.902 -16.909 -0.185 1.00 0.00 O ATOM 138 CB GLN A 12 -2.277 -14.796 0.371 1.00 0.00 C ATOM 139 CG GLN A 12 -3.249 -13.926 -0.410 1.00 0.00 C ATOM 140 CD GLN A 12 -3.342 -12.517 0.141 1.00 0.00 C ATOM 141 OE1 GLN A 12 -2.389 -11.742 0.061 1.00 0.00 O ATOM 142 NE2 GLN A 12 -4.495 -12.176 0.705 1.00 0.00 N ATOM 0 H GLN A 12 -2.167 -15.696 3.485 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.650 -14.892 2.022 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.472 -14.171 0.757 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.823 -15.518 -0.307 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.936 -13.884 -1.453 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.237 -14.385 -0.392 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.260 -12.850 0.750 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.616 -11.240 1.093 1.00 0.00 H new ATOM 151 N LYS A 13 -4.020 -17.675 1.927 1.00 0.00 N ATOM 152 CA LYS A 13 -4.731 -18.895 1.562 1.00 0.00 C ATOM 153 C LYS A 13 -5.822 -18.603 0.537 1.00 0.00 C ATOM 154 O LYS A 13 -6.049 -19.389 -0.383 1.00 0.00 O ATOM 155 CB LYS A 13 -5.344 -19.543 2.805 1.00 0.00 C ATOM 156 CG LYS A 13 -5.997 -20.887 2.530 1.00 0.00 C ATOM 157 CD LYS A 13 -5.011 -22.031 2.700 1.00 0.00 C ATOM 158 CE LYS A 13 -5.720 -23.375 2.748 1.00 0.00 C ATOM 159 NZ LYS A 13 -4.790 -24.480 3.111 1.00 0.00 N ATOM 0 H LYS A 13 -3.828 -17.581 2.924 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.014 -19.584 1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.566 -19.673 3.558 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.087 -18.867 3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.840 -21.028 3.207 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.397 -20.898 1.516 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.298 -22.024 1.876 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.439 -21.887 3.617 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.533 -23.331 3.473 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.170 -23.583 1.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.312 -25.380 3.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.028 -24.539 2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.380 -24.295 4.049 1.00 0.00 H new ATOM 173 N SER A 14 -6.494 -17.468 0.701 1.00 0.00 N ATOM 174 CA SER A 14 -7.563 -17.073 -0.209 1.00 0.00 C ATOM 175 C SER A 14 -7.694 -15.555 -0.268 1.00 0.00 C ATOM 176 O SER A 14 -7.219 -14.845 0.620 1.00 0.00 O ATOM 177 CB SER A 14 -8.890 -17.695 0.230 1.00 0.00 C ATOM 178 OG SER A 14 -8.859 -19.106 0.102 1.00 0.00 O ATOM 0 H SER A 14 -6.317 -16.805 1.456 1.00 0.00 H new ATOM 0 HA SER A 14 -7.311 -17.436 -1.205 1.00 0.00 H new ATOM 0 HB2 SER A 14 -9.097 -17.425 1.266 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.702 -17.290 -0.373 1.00 0.00 H new ATOM 0 HG SER A 14 -9.718 -19.480 0.390 1.00 0.00 H new ATOM 184 N ARG A 15 -8.342 -15.063 -1.319 1.00 0.00 N ATOM 185 CA ARG A 15 -8.535 -13.629 -1.495 1.00 0.00 C ATOM 186 C ARG A 15 -9.742 -13.141 -0.698 1.00 0.00 C ATOM 187 O ARG A 15 -10.506 -12.296 -1.165 1.00 0.00 O ATOM 188 CB ARG A 15 -8.720 -13.295 -2.976 1.00 0.00 C ATOM 189 CG ARG A 15 -7.421 -12.961 -3.692 1.00 0.00 C ATOM 190 CD ARG A 15 -6.496 -14.166 -3.758 1.00 0.00 C ATOM 191 NE ARG A 15 -5.604 -14.109 -4.913 1.00 0.00 N ATOM 192 CZ ARG A 15 -5.057 -15.182 -5.473 1.00 0.00 C ATOM 193 NH1 ARG A 15 -5.309 -16.389 -4.987 1.00 0.00 N ATOM 194 NH2 ARG A 15 -4.256 -15.049 -6.523 1.00 0.00 N ATOM 0 H ARG A 15 -8.742 -15.637 -2.061 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.646 -13.120 -1.123 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.192 -14.141 -3.474 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -9.403 -12.450 -3.067 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.640 -12.613 -4.702 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.919 -12.143 -3.175 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.903 -14.218 -2.845 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.091 -15.078 -3.805 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.389 -13.195 -5.312 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.925 -16.496 -4.181 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.887 -17.211 -5.419 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.060 -14.122 -6.901 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.837 -15.874 -6.952 1.00 0.00 H new ATOM 208 N ARG A 16 -9.907 -13.680 0.505 1.00 0.00 N ATOM 209 CA ARG A 16 -11.022 -13.301 1.366 1.00 0.00 C ATOM 210 C ARG A 16 -10.518 -12.711 2.680 1.00 0.00 C ATOM 211 O ARG A 16 -11.085 -11.749 3.197 1.00 0.00 O ATOM 212 CB ARG A 16 -11.912 -14.513 1.646 1.00 0.00 C ATOM 213 CG ARG A 16 -13.234 -14.158 2.306 1.00 0.00 C ATOM 214 CD ARG A 16 -14.335 -15.128 1.907 1.00 0.00 C ATOM 215 NE ARG A 16 -14.580 -15.116 0.467 1.00 0.00 N ATOM 216 CZ ARG A 16 -15.755 -15.405 -0.081 1.00 0.00 C ATOM 217 NH1 ARG A 16 -16.787 -15.728 0.687 1.00 0.00 N ATOM 218 NH2 ARG A 16 -15.900 -15.372 -1.399 1.00 0.00 N ATOM 0 H ARG A 16 -9.283 -14.380 0.906 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.607 -12.541 0.848 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -12.111 -15.031 0.708 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.371 -15.210 2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -13.115 -14.167 3.389 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -13.521 -13.145 2.025 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -14.061 -16.136 2.220 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -15.254 -14.870 2.433 1.00 0.00 H new ATOM 0 HE ARG A 16 -13.806 -14.872 -0.152 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -16.679 -15.755 1.701 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -17.688 -15.949 0.264 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -15.109 -15.124 -1.993 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -16.803 -15.594 -1.818 1.00 0.00 H new ATOM 232 N ARG A 17 -9.451 -13.296 3.214 1.00 0.00 N ATOM 233 CA ARG A 17 -8.872 -12.830 4.469 1.00 0.00 C ATOM 234 C ARG A 17 -7.528 -12.149 4.227 1.00 0.00 C ATOM 235 O ARG A 17 -6.702 -12.637 3.455 1.00 0.00 O ATOM 236 CB ARG A 17 -8.697 -13.999 5.440 1.00 0.00 C ATOM 237 CG ARG A 17 -9.991 -14.732 5.751 1.00 0.00 C ATOM 238 CD ARG A 17 -9.881 -15.537 7.036 1.00 0.00 C ATOM 239 NE ARG A 17 -11.070 -16.349 7.277 1.00 0.00 N ATOM 240 CZ ARG A 17 -11.397 -17.408 6.546 1.00 0.00 C ATOM 241 NH1 ARG A 17 -10.628 -17.782 5.532 1.00 0.00 N ATOM 242 NH2 ARG A 17 -12.496 -18.097 6.827 1.00 0.00 N ATOM 0 H ARG A 17 -8.970 -14.093 2.798 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.555 -12.102 4.908 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.981 -14.705 5.019 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.268 -13.626 6.370 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.805 -14.013 5.840 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.241 -15.397 4.924 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.005 -16.184 6.985 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.728 -14.860 7.876 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.683 -16.088 8.049 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.783 -17.256 5.312 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.882 -18.596 4.972 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.091 -17.813 7.605 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.746 -18.910 6.264 1.00 0.00 H new ATOM 256 N CYS A 18 -7.316 -11.018 4.893 1.00 0.00 N ATOM 257 CA CYS A 18 -6.073 -10.269 4.751 1.00 0.00 C ATOM 258 C CYS A 18 -4.869 -11.206 4.752 1.00 0.00 C ATOM 259 O CYS A 18 -4.983 -12.379 5.107 1.00 0.00 O ATOM 260 CB CYS A 18 -5.938 -9.246 5.881 1.00 0.00 C ATOM 261 SG CYS A 18 -4.592 -8.043 5.638 1.00 0.00 S ATOM 0 H CYS A 18 -7.989 -10.601 5.536 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.101 -9.745 3.796 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.879 -8.706 5.982 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.772 -9.776 6.819 1.00 0.00 H new ATOM 266 N PHE A 19 -3.716 -10.680 4.352 1.00 0.00 N ATOM 267 CA PHE A 19 -2.491 -11.469 4.306 1.00 0.00 C ATOM 268 C PHE A 19 -1.614 -11.183 5.522 1.00 0.00 C ATOM 269 O PHE A 19 -0.557 -11.790 5.693 1.00 0.00 O ATOM 270 CB PHE A 19 -1.715 -11.170 3.022 1.00 0.00 C ATOM 271 CG PHE A 19 -0.234 -11.381 3.154 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.551 -10.466 3.837 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.374 -12.494 2.596 1.00 0.00 C ATOM 274 CE1 PHE A 19 1.915 -10.657 3.959 1.00 0.00 C ATOM 275 CE2 PHE A 19 1.737 -12.691 2.715 1.00 0.00 C ATOM 276 CZ PHE A 19 2.508 -11.772 3.399 1.00 0.00 C ATOM 0 H PHE A 19 -3.605 -9.711 4.055 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.767 -12.523 4.319 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.094 -11.805 2.221 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.902 -10.138 2.726 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.092 -9.594 4.279 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.225 -13.217 2.061 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.516 -9.935 4.492 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.198 -13.562 2.274 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.573 -11.925 3.496 1.00 0.00 H new ATOM 286 N GLN A 20 -2.061 -10.255 6.361 1.00 0.00 N ATOM 287 CA GLN A 20 -1.317 -9.888 7.560 1.00 0.00 C ATOM 288 C GLN A 20 -2.146 -10.143 8.815 1.00 0.00 C ATOM 289 O GLN A 20 -1.635 -10.638 9.820 1.00 0.00 O ATOM 290 CB GLN A 20 -0.902 -8.417 7.498 1.00 0.00 C ATOM 291 CG GLN A 20 0.401 -8.121 8.222 1.00 0.00 C ATOM 292 CD GLN A 20 1.569 -8.913 7.668 1.00 0.00 C ATOM 293 OE1 GLN A 20 1.814 -10.049 8.077 1.00 0.00 O ATOM 294 NE2 GLN A 20 2.298 -8.316 6.733 1.00 0.00 N ATOM 0 H GLN A 20 -2.934 -9.744 6.233 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.422 -10.509 7.606 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.803 -8.120 6.454 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.695 -7.806 7.930 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.621 -7.056 8.146 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.283 -8.348 9.282 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.059 -7.374 6.424 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.097 -8.799 6.324 1.00 0.00 H new ATOM 303 N CYS A 21 -3.428 -9.801 8.750 1.00 0.00 N ATOM 304 CA CYS A 21 -4.329 -9.991 9.881 1.00 0.00 C ATOM 305 C CYS A 21 -5.368 -11.066 9.574 1.00 0.00 C ATOM 306 O CYS A 21 -6.136 -11.467 10.447 1.00 0.00 O ATOM 307 CB CYS A 21 -5.028 -8.676 10.230 1.00 0.00 C ATOM 308 SG CYS A 21 -6.078 -8.015 8.897 1.00 0.00 S ATOM 0 H CYS A 21 -3.867 -9.391 7.926 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.736 -10.317 10.735 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.640 -8.827 11.119 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.273 -7.932 10.486 1.00 0.00 H new ATOM 313 N GLN A 22 -5.385 -11.526 8.327 1.00 0.00 N ATOM 314 CA GLN A 22 -6.329 -12.553 7.905 1.00 0.00 C ATOM 315 C GLN A 22 -7.751 -12.188 8.319 1.00 0.00 C ATOM 316 O GLN A 22 -8.514 -13.039 8.777 1.00 0.00 O ATOM 317 CB GLN A 22 -5.943 -13.907 8.502 1.00 0.00 C ATOM 318 CG GLN A 22 -4.596 -14.422 8.021 1.00 0.00 C ATOM 319 CD GLN A 22 -3.434 -13.627 8.583 1.00 0.00 C ATOM 320 OE1 GLN A 22 -3.330 -13.427 9.793 1.00 0.00 O ATOM 321 NE2 GLN A 22 -2.550 -13.169 7.703 1.00 0.00 N ATOM 0 H GLN A 22 -4.756 -11.204 7.592 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.292 -12.620 6.818 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.924 -13.823 9.589 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.712 -14.638 8.252 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.488 -15.468 8.307 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.564 -14.384 6.932 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.675 -13.358 6.709 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -1.746 -12.628 8.022 1.00 0.00 H new ATOM 330 N THR A 23 -8.103 -10.917 8.154 1.00 0.00 N ATOM 331 CA THR A 23 -9.432 -10.439 8.512 1.00 0.00 C ATOM 332 C THR A 23 -10.402 -10.587 7.345 1.00 0.00 C ATOM 333 O THR A 23 -10.043 -10.354 6.191 1.00 0.00 O ATOM 334 CB THR A 23 -9.399 -8.963 8.952 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.582 -8.646 9.693 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.287 -8.041 7.747 1.00 0.00 C ATOM 0 H THR A 23 -7.485 -10.200 7.774 1.00 0.00 H new ATOM 0 HA THR A 23 -9.774 -11.052 9.346 1.00 0.00 H new ATOM 0 HB THR A 23 -8.524 -8.815 9.585 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.552 -7.707 9.970 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.266 -7.004 8.083 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.370 -8.265 7.202 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.145 -8.192 7.092 1.00 0.00 H new ATOM 344 N LYS A 24 -11.635 -10.976 7.653 1.00 0.00 N ATOM 345 CA LYS A 24 -12.659 -11.154 6.631 1.00 0.00 C ATOM 346 C LYS A 24 -12.779 -9.910 5.757 1.00 0.00 C ATOM 347 O LYS A 24 -12.978 -8.803 6.260 1.00 0.00 O ATOM 348 CB LYS A 24 -14.009 -11.466 7.281 1.00 0.00 C ATOM 349 CG LYS A 24 -14.082 -12.852 7.897 1.00 0.00 C ATOM 350 CD LYS A 24 -15.165 -12.933 8.960 1.00 0.00 C ATOM 351 CE LYS A 24 -14.919 -14.088 9.920 1.00 0.00 C ATOM 352 NZ LYS A 24 -16.084 -14.322 10.816 1.00 0.00 N ATOM 0 H LYS A 24 -11.949 -11.174 8.603 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.364 -11.992 6.000 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.211 -10.723 8.053 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -14.795 -11.369 6.532 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -14.280 -13.588 7.118 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -13.118 -13.107 8.338 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.200 -11.997 9.517 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -16.137 -13.056 8.482 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -14.710 -14.994 9.352 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.035 -13.878 10.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -15.877 -15.116 11.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -16.268 -13.466 11.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -16.922 -14.547 10.244 1.00 0.00 H new ATOM 366 N LEU A 25 -12.657 -10.098 4.448 1.00 0.00 N ATOM 367 CA LEU A 25 -12.753 -8.990 3.504 1.00 0.00 C ATOM 368 C LEU A 25 -14.050 -9.066 2.705 1.00 0.00 C ATOM 369 O LEU A 25 -14.386 -10.110 2.147 1.00 0.00 O ATOM 370 CB LEU A 25 -11.554 -8.998 2.554 1.00 0.00 C ATOM 371 CG LEU A 25 -10.178 -9.114 3.210 1.00 0.00 C ATOM 372 CD1 LEU A 25 -9.162 -9.669 2.225 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.725 -7.763 3.743 1.00 0.00 C ATOM 0 H LEU A 25 -12.491 -11.007 4.016 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.752 -8.060 4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.673 -9.828 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.577 -8.081 1.964 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.254 -9.805 4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.189 -9.744 2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.480 -10.657 1.893 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.088 -9.004 1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.744 -7.865 4.206 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.666 -7.049 2.922 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.440 -7.406 4.484 1.00 0.00 H new ATOM 385 N GLU A 26 -14.774 -7.952 2.653 1.00 0.00 N ATOM 386 CA GLU A 26 -16.033 -7.893 1.921 1.00 0.00 C ATOM 387 C GLU A 26 -15.790 -7.948 0.415 1.00 0.00 C ATOM 388 O GLU A 26 -14.722 -7.569 -0.067 1.00 0.00 O ATOM 389 CB GLU A 26 -16.798 -6.617 2.279 1.00 0.00 C ATOM 390 CG GLU A 26 -17.423 -6.650 3.663 1.00 0.00 C ATOM 391 CD GLU A 26 -18.069 -5.332 4.043 1.00 0.00 C ATOM 392 OE1 GLU A 26 -17.670 -4.291 3.481 1.00 0.00 O ATOM 393 OE2 GLU A 26 -18.975 -5.342 4.904 1.00 0.00 O ATOM 0 H GLU A 26 -14.510 -7.079 3.109 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.631 -8.758 2.207 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.119 -5.767 2.217 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.582 -6.454 1.539 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -18.172 -7.441 3.701 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -16.657 -6.900 4.397 1.00 0.00 H new ATOM 400 N LEU A 27 -16.788 -8.424 -0.322 1.00 0.00 N ATOM 401 CA LEU A 27 -16.684 -8.529 -1.773 1.00 0.00 C ATOM 402 C LEU A 27 -15.954 -7.324 -2.356 1.00 0.00 C ATOM 403 O LEU A 27 -15.136 -7.461 -3.266 1.00 0.00 O ATOM 404 CB LEU A 27 -18.076 -8.647 -2.397 1.00 0.00 C ATOM 405 CG LEU A 27 -18.716 -10.035 -2.353 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.926 -11.014 -3.209 1.00 0.00 C ATOM 407 CD2 LEU A 27 -18.810 -10.534 -0.919 1.00 0.00 C ATOM 0 H LEU A 27 -17.678 -8.743 0.061 1.00 0.00 H new ATOM 0 HA LEU A 27 -16.110 -9.426 -2.007 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.740 -7.947 -1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -18.013 -8.331 -3.438 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.725 -9.962 -2.758 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -18.396 -11.997 -3.166 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.910 -10.664 -4.241 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.905 -11.083 -2.834 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -19.268 -11.523 -0.907 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.811 -10.592 -0.488 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -19.419 -9.845 -0.333 1.00 0.00 H new ATOM 419 N VAL A 28 -16.253 -6.143 -1.824 1.00 0.00 N ATOM 420 CA VAL A 28 -15.623 -4.913 -2.290 1.00 0.00 C ATOM 421 C VAL A 28 -14.146 -4.876 -1.911 1.00 0.00 C ATOM 422 O VAL A 28 -13.292 -4.556 -2.738 1.00 0.00 O ATOM 423 CB VAL A 28 -16.322 -3.670 -1.709 1.00 0.00 C ATOM 424 CG1 VAL A 28 -17.754 -3.578 -2.213 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.284 -3.699 -0.188 1.00 0.00 C ATOM 0 H VAL A 28 -16.927 -6.012 -1.070 1.00 0.00 H new ATOM 0 HA VAL A 28 -15.718 -4.899 -3.376 1.00 0.00 H new ATOM 0 HB VAL A 28 -15.786 -2.783 -2.046 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -18.232 -2.694 -1.792 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.753 -3.507 -3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -18.305 -4.468 -1.908 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -16.782 -2.813 0.205 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -16.794 -4.592 0.172 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -15.248 -3.712 0.150 1.00 0.00 H new ATOM 435 N GLN A 29 -13.854 -5.205 -0.657 1.00 0.00 N ATOM 436 CA GLN A 29 -12.480 -5.208 -0.170 1.00 0.00 C ATOM 437 C GLN A 29 -11.610 -6.146 -1.000 1.00 0.00 C ATOM 438 O GLN A 29 -10.669 -5.711 -1.662 1.00 0.00 O ATOM 439 CB GLN A 29 -12.439 -5.624 1.302 1.00 0.00 C ATOM 440 CG GLN A 29 -12.858 -4.520 2.258 1.00 0.00 C ATOM 441 CD GLN A 29 -11.690 -3.666 2.711 1.00 0.00 C ATOM 442 OE1 GLN A 29 -11.228 -3.778 3.847 1.00 0.00 O ATOM 443 NE2 GLN A 29 -11.207 -2.805 1.823 1.00 0.00 N ATOM 0 H GLN A 29 -14.550 -5.473 0.039 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.085 -4.196 -0.266 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.092 -6.485 1.446 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.428 -5.945 1.552 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.600 -3.886 1.772 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.339 -4.963 3.130 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -11.621 -2.746 0.893 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.422 -2.203 2.071 1.00 0.00 H new ATOM 452 N GLN A 30 -11.931 -7.435 -0.958 1.00 0.00 N ATOM 453 CA GLN A 30 -11.178 -8.435 -1.706 1.00 0.00 C ATOM 454 C GLN A 30 -10.685 -7.865 -3.032 1.00 0.00 C ATOM 455 O GLN A 30 -9.619 -8.237 -3.520 1.00 0.00 O ATOM 456 CB GLN A 30 -12.041 -9.672 -1.958 1.00 0.00 C ATOM 457 CG GLN A 30 -12.587 -10.302 -0.687 1.00 0.00 C ATOM 458 CD GLN A 30 -13.526 -11.459 -0.966 1.00 0.00 C ATOM 459 OE1 GLN A 30 -14.821 -11.229 -0.782 1.00 0.00 O flip ATOM 460 NE2 GLN A 30 -13.093 -12.549 -1.342 1.00 0.00 N flip ATOM 0 H GLN A 30 -12.707 -7.811 -0.414 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.312 -8.722 -1.110 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.874 -9.398 -2.605 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.450 -10.413 -2.496 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.757 -10.653 -0.074 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -13.113 -9.544 -0.107 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -12.090 -12.682 -1.471 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -13.737 -13.318 -1.525 1.00 0.00 H new ATOM 469 N GLU A 31 -11.470 -6.961 -3.611 1.00 0.00 N ATOM 470 CA GLU A 31 -11.114 -6.342 -4.882 1.00 0.00 C ATOM 471 C GLU A 31 -10.286 -5.080 -4.658 1.00 0.00 C ATOM 472 O GLU A 31 -9.251 -4.881 -5.297 1.00 0.00 O ATOM 473 CB GLU A 31 -12.374 -6.004 -5.681 1.00 0.00 C ATOM 474 CG GLU A 31 -13.020 -7.211 -6.339 1.00 0.00 C ATOM 475 CD GLU A 31 -12.122 -7.863 -7.373 1.00 0.00 C ATOM 476 OE1 GLU A 31 -11.482 -7.125 -8.151 1.00 0.00 O ATOM 477 OE2 GLU A 31 -12.059 -9.109 -7.404 1.00 0.00 O ATOM 0 H GLU A 31 -12.356 -6.642 -3.220 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.514 -7.054 -5.449 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.098 -5.531 -5.018 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.121 -5.274 -6.450 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.277 -7.943 -5.573 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -13.952 -6.905 -6.814 1.00 0.00 H new ATOM 484 N LEU A 32 -10.748 -4.230 -3.748 1.00 0.00 N ATOM 485 CA LEU A 32 -10.051 -2.986 -3.440 1.00 0.00 C ATOM 486 C LEU A 32 -8.764 -3.259 -2.668 1.00 0.00 C ATOM 487 O LEU A 32 -7.666 -3.025 -3.170 1.00 0.00 O ATOM 488 CB LEU A 32 -10.958 -2.058 -2.629 1.00 0.00 C ATOM 489 CG LEU A 32 -11.804 -1.073 -3.436 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.718 -1.818 -4.398 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.617 -0.182 -2.508 1.00 0.00 C ATOM 0 H LEU A 32 -11.602 -4.379 -3.211 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.792 -2.501 -4.381 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.627 -2.672 -2.027 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.337 -1.490 -1.936 1.00 0.00 H new ATOM 0 HG LEU A 32 -11.134 -0.441 -4.019 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -13.313 -1.101 -4.964 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -12.116 -2.413 -5.085 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.381 -2.475 -3.835 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -13.213 0.513 -3.100 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.278 -0.798 -1.898 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.944 0.379 -1.860 1.00 0.00 H new ATOM 503 N GLY A 33 -8.908 -3.759 -1.444 1.00 0.00 N ATOM 504 CA GLY A 33 -7.749 -4.059 -0.624 1.00 0.00 C ATOM 505 C GLY A 33 -6.608 -4.650 -1.427 1.00 0.00 C ATOM 506 O GLY A 33 -5.439 -4.414 -1.122 1.00 0.00 O ATOM 0 H GLY A 33 -9.807 -3.961 -1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.409 -3.147 -0.133 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.035 -4.757 0.163 1.00 0.00 H new ATOM 510 N SER A 34 -6.947 -5.421 -2.455 1.00 0.00 N ATOM 511 CA SER A 34 -5.941 -6.052 -3.301 1.00 0.00 C ATOM 512 C SER A 34 -4.804 -5.082 -3.610 1.00 0.00 C ATOM 513 O SER A 34 -5.000 -3.867 -3.640 1.00 0.00 O ATOM 514 CB SER A 34 -6.575 -6.543 -4.604 1.00 0.00 C ATOM 515 OG SER A 34 -6.883 -5.459 -5.462 1.00 0.00 O ATOM 0 H SER A 34 -7.910 -5.624 -2.722 1.00 0.00 H new ATOM 0 HA SER A 34 -5.531 -6.905 -2.760 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.893 -7.227 -5.108 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.483 -7.104 -4.381 1.00 0.00 H new ATOM 0 HG SER A 34 -7.652 -4.968 -5.105 1.00 0.00 H new ATOM 521 N CYS A 35 -3.614 -5.628 -3.839 1.00 0.00 N ATOM 522 CA CYS A 35 -2.445 -4.813 -4.145 1.00 0.00 C ATOM 523 C CYS A 35 -1.854 -5.197 -5.499 1.00 0.00 C ATOM 524 O CYS A 35 -2.360 -6.091 -6.178 1.00 0.00 O ATOM 525 CB CYS A 35 -1.387 -4.972 -3.051 1.00 0.00 C ATOM 526 SG CYS A 35 -0.330 -3.505 -2.821 1.00 0.00 S ATOM 0 H CYS A 35 -3.434 -6.632 -3.818 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.760 -3.770 -4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.885 -5.199 -2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.756 -5.827 -3.292 1.00 0.00 H new ATOM 531 N ARG A 36 -0.780 -4.515 -5.884 1.00 0.00 N ATOM 532 CA ARG A 36 -0.121 -4.784 -7.156 1.00 0.00 C ATOM 533 C ARG A 36 0.965 -5.844 -6.993 1.00 0.00 C ATOM 534 O ARG A 36 1.173 -6.676 -7.876 1.00 0.00 O ATOM 535 CB ARG A 36 0.487 -3.498 -7.721 1.00 0.00 C ATOM 536 CG ARG A 36 -0.417 -2.284 -7.581 1.00 0.00 C ATOM 537 CD ARG A 36 -0.023 -1.182 -8.551 1.00 0.00 C ATOM 538 NE ARG A 36 -1.109 -0.231 -8.769 1.00 0.00 N ATOM 539 CZ ARG A 36 -0.946 0.950 -9.355 1.00 0.00 C ATOM 540 NH1 ARG A 36 0.254 1.323 -9.779 1.00 0.00 N ATOM 541 NH2 ARG A 36 -1.983 1.761 -9.518 1.00 0.00 N ATOM 0 H ARG A 36 -0.348 -3.773 -5.334 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.870 -5.161 -7.852 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.430 -3.298 -7.213 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.719 -3.648 -8.775 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.451 -2.576 -7.761 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.366 -1.907 -6.560 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.849 -0.654 -8.165 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.268 -1.625 -9.504 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.045 -0.488 -8.454 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.054 0.703 -9.655 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.377 2.230 -10.229 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.908 1.478 -9.193 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.856 2.667 -9.968 1.00 0.00 H new ATOM 555 N CYS A 37 1.655 -5.806 -5.858 1.00 0.00 N ATOM 556 CA CYS A 37 2.720 -6.762 -5.578 1.00 0.00 C ATOM 557 C CYS A 37 2.249 -8.191 -5.832 1.00 0.00 C ATOM 558 O CYS A 37 2.957 -8.990 -6.443 1.00 0.00 O ATOM 559 CB CYS A 37 3.195 -6.618 -4.131 1.00 0.00 C ATOM 560 SG CYS A 37 1.853 -6.665 -2.900 1.00 0.00 S ATOM 0 H CYS A 37 1.496 -5.123 -5.117 1.00 0.00 H new ATOM 0 HA CYS A 37 3.552 -6.549 -6.249 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.903 -7.417 -3.911 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.734 -5.676 -4.029 1.00 0.00 H new ATOM 565 N GLY A 38 1.048 -8.505 -5.357 1.00 0.00 N ATOM 566 CA GLY A 38 0.502 -9.837 -5.542 1.00 0.00 C ATOM 567 C GLY A 38 -0.123 -10.388 -4.276 1.00 0.00 C ATOM 568 O GLY A 38 -0.174 -11.603 -4.079 1.00 0.00 O ATOM 0 H GLY A 38 0.443 -7.861 -4.847 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.248 -9.812 -6.333 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.294 -10.508 -5.874 1.00 0.00 H new ATOM 572 N TYR A 39 -0.598 -9.495 -3.415 1.00 0.00 N ATOM 573 CA TYR A 39 -1.218 -9.899 -2.159 1.00 0.00 C ATOM 574 C TYR A 39 -2.419 -9.015 -1.836 1.00 0.00 C ATOM 575 O TYR A 39 -2.446 -7.834 -2.181 1.00 0.00 O ATOM 576 CB TYR A 39 -0.201 -9.833 -1.019 1.00 0.00 C ATOM 577 CG TYR A 39 0.832 -10.937 -1.064 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.961 -10.826 -1.866 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.678 -12.090 -0.305 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.907 -11.832 -1.911 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.619 -13.101 -0.342 1.00 0.00 C ATOM 582 CZ TYR A 39 2.731 -12.967 -1.147 1.00 0.00 C ATOM 583 OH TYR A 39 3.672 -13.971 -1.188 1.00 0.00 O ATOM 0 H TYR A 39 -0.565 -8.486 -3.564 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.564 -10.927 -2.268 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.308 -8.869 -1.052 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.731 -9.881 -0.068 1.00 0.00 H new ATOM 0 HD1 TYR A 39 2.102 -9.938 -2.465 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -0.192 -12.198 0.325 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.779 -11.730 -2.540 1.00 0.00 H new ATOM 0 HE2 TYR A 39 1.485 -13.991 0.256 1.00 0.00 H new ATOM 0 HH TYR A 39 3.399 -14.699 -0.592 1.00 0.00 H new ATOM 593 N VAL A 40 -3.412 -9.597 -1.170 1.00 0.00 N ATOM 594 CA VAL A 40 -4.616 -8.864 -0.798 1.00 0.00 C ATOM 595 C VAL A 40 -4.653 -8.594 0.702 1.00 0.00 C ATOM 596 O VAL A 40 -4.442 -9.498 1.512 1.00 0.00 O ATOM 597 CB VAL A 40 -5.888 -9.632 -1.202 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.124 -8.961 -0.622 1.00 0.00 C ATOM 599 CG2 VAL A 40 -5.989 -9.736 -2.716 1.00 0.00 C ATOM 0 H VAL A 40 -3.406 -10.574 -0.877 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.588 -7.916 -1.334 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.827 -10.641 -0.795 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.013 -9.518 -0.918 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.052 -8.944 0.465 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.194 -7.940 -0.997 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.894 -10.282 -2.984 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.027 -8.736 -3.148 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -5.118 -10.265 -3.103 1.00 0.00 H new ATOM 609 N PHE A 41 -4.922 -7.345 1.067 1.00 0.00 N ATOM 610 CA PHE A 41 -4.987 -6.955 2.471 1.00 0.00 C ATOM 611 C PHE A 41 -6.304 -6.249 2.779 1.00 0.00 C ATOM 612 O PHE A 41 -7.129 -6.035 1.891 1.00 0.00 O ATOM 613 CB PHE A 41 -3.811 -6.042 2.823 1.00 0.00 C ATOM 614 CG PHE A 41 -2.522 -6.443 2.164 1.00 0.00 C ATOM 615 CD1 PHE A 41 -1.704 -7.402 2.739 1.00 0.00 C ATOM 616 CD2 PHE A 41 -2.129 -5.861 0.969 1.00 0.00 C ATOM 617 CE1 PHE A 41 -0.517 -7.772 2.135 1.00 0.00 C ATOM 618 CE2 PHE A 41 -0.943 -6.227 0.360 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.137 -7.185 0.943 1.00 0.00 C ATOM 0 H PHE A 41 -5.099 -6.585 0.410 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.930 -7.859 3.077 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.055 -5.020 2.533 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.672 -6.042 3.904 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -1.997 -7.866 3.669 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -2.757 -5.113 0.508 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.113 -8.519 2.594 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.647 -5.765 -0.570 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.789 -7.475 0.468 1.00 0.00 H new ATOM 629 N CYS A 42 -6.494 -5.891 4.044 1.00 0.00 N ATOM 630 CA CYS A 42 -7.710 -5.210 4.472 1.00 0.00 C ATOM 631 C CYS A 42 -7.581 -3.701 4.291 1.00 0.00 C ATOM 632 O CYS A 42 -6.562 -3.208 3.808 1.00 0.00 O ATOM 633 CB CYS A 42 -8.012 -5.535 5.937 1.00 0.00 C ATOM 634 SG CYS A 42 -6.715 -5.002 7.100 1.00 0.00 S ATOM 0 H CYS A 42 -5.821 -6.061 4.791 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.533 -5.563 3.851 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -8.953 -5.061 6.217 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.155 -6.611 6.037 1.00 0.00 H new ATOM 639 N MET A 43 -8.622 -2.972 4.681 1.00 0.00 N ATOM 640 CA MET A 43 -8.624 -1.519 4.563 1.00 0.00 C ATOM 641 C MET A 43 -7.598 -0.895 5.503 1.00 0.00 C ATOM 642 O MET A 43 -7.369 0.315 5.473 1.00 0.00 O ATOM 643 CB MET A 43 -10.017 -0.963 4.868 1.00 0.00 C ATOM 644 CG MET A 43 -10.284 0.390 4.230 1.00 0.00 C ATOM 645 SD MET A 43 -9.778 1.766 5.280 1.00 0.00 S ATOM 646 CE MET A 43 -10.716 1.419 6.766 1.00 0.00 C ATOM 0 H MET A 43 -9.474 -3.364 5.081 1.00 0.00 H new ATOM 0 HA MET A 43 -8.354 -1.263 3.538 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.767 -1.674 4.521 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.136 -0.876 5.948 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.754 0.450 3.279 1.00 0.00 H new ATOM 0 HG3 MET A 43 -11.348 0.479 4.008 1.00 0.00 H new ATOM 0 HE1 MET A 43 -10.968 2.355 7.264 1.00 0.00 H new ATOM 0 HE2 MET A 43 -11.632 0.890 6.503 1.00 0.00 H new ATOM 0 HE3 MET A 43 -10.119 0.801 7.437 1.00 0.00 H new ATOM 656 N LEU A 44 -6.984 -1.727 6.337 1.00 0.00 N ATOM 657 CA LEU A 44 -5.981 -1.256 7.287 1.00 0.00 C ATOM 658 C LEU A 44 -4.574 -1.587 6.801 1.00 0.00 C ATOM 659 O LEU A 44 -3.610 -0.903 7.147 1.00 0.00 O ATOM 660 CB LEU A 44 -6.219 -1.883 8.662 1.00 0.00 C ATOM 661 CG LEU A 44 -7.632 -1.741 9.229 1.00 0.00 C ATOM 662 CD1 LEU A 44 -7.847 -2.714 10.378 1.00 0.00 C ATOM 663 CD2 LEU A 44 -7.882 -0.311 9.685 1.00 0.00 C ATOM 0 H LEU A 44 -7.163 -2.731 6.375 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.072 -0.173 7.368 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.978 -2.944 8.602 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.519 -1.437 9.369 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.345 -1.980 8.440 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -8.858 -2.598 10.769 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.711 -3.735 10.021 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.127 -2.507 11.169 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.892 -0.228 10.086 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.162 -0.045 10.459 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.771 0.366 8.838 1.00 0.00 H new ATOM 675 N HIS A 45 -4.463 -2.638 5.996 1.00 0.00 N ATOM 676 CA HIS A 45 -3.172 -3.058 5.460 1.00 0.00 C ATOM 677 C HIS A 45 -3.184 -3.034 3.934 1.00 0.00 C ATOM 678 O HIS A 45 -2.322 -3.629 3.288 1.00 0.00 O ATOM 679 CB HIS A 45 -2.822 -4.460 5.957 1.00 0.00 C ATOM 680 CG HIS A 45 -2.567 -4.527 7.431 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.048 -5.540 8.233 1.00 0.00 N ATOM 682 CD2 HIS A 45 -1.875 -3.699 8.248 1.00 0.00 C ATOM 683 CE1 HIS A 45 -2.664 -5.332 9.480 1.00 0.00 C ATOM 684 NE2 HIS A 45 -1.951 -4.221 9.516 1.00 0.00 N ATOM 0 H HIS A 45 -5.250 -3.215 5.700 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.415 -2.357 5.811 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.637 -5.139 5.706 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.938 -4.814 5.427 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.359 -2.796 7.957 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.894 -5.963 10.326 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.526 -3.816 10.350 1.00 0.00 H new ATOM 692 N ARG A 46 -4.167 -2.343 3.365 1.00 0.00 N ATOM 693 CA ARG A 46 -4.292 -2.244 1.916 1.00 0.00 C ATOM 694 C ARG A 46 -3.182 -1.374 1.333 1.00 0.00 C ATOM 695 O ARG A 46 -2.746 -1.582 0.200 1.00 0.00 O ATOM 696 CB ARG A 46 -5.658 -1.668 1.539 1.00 0.00 C ATOM 697 CG ARG A 46 -5.996 -0.377 2.267 1.00 0.00 C ATOM 698 CD ARG A 46 -6.889 0.520 1.424 1.00 0.00 C ATOM 699 NE ARG A 46 -6.125 1.286 0.442 1.00 0.00 N ATOM 700 CZ ARG A 46 -6.548 2.426 -0.091 1.00 0.00 C ATOM 701 NH1 ARG A 46 -7.723 2.931 0.260 1.00 0.00 N ATOM 702 NH2 ARG A 46 -5.796 3.065 -0.978 1.00 0.00 N ATOM 0 H ARG A 46 -4.888 -1.844 3.886 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.201 -3.247 1.499 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.682 -1.486 0.464 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.428 -2.409 1.755 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.495 -0.608 3.208 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.077 0.153 2.516 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.633 -0.089 0.910 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.433 1.205 2.075 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.217 0.925 0.150 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.305 2.443 0.941 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.045 3.807 -0.151 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.892 2.680 -1.251 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.122 3.941 -1.387 1.00 0.00 H new ATOM 716 N LEU A 47 -2.730 -0.399 2.114 1.00 0.00 N ATOM 717 CA LEU A 47 -1.671 0.504 1.676 1.00 0.00 C ATOM 718 C LEU A 47 -0.338 -0.231 1.571 1.00 0.00 C ATOM 719 O LEU A 47 -0.080 -1.204 2.279 1.00 0.00 O ATOM 720 CB LEU A 47 -1.543 1.680 2.645 1.00 0.00 C ATOM 721 CG LEU A 47 -2.751 2.614 2.731 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.814 3.283 4.095 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.697 3.658 1.625 1.00 0.00 C ATOM 0 H LEU A 47 -3.080 -0.213 3.054 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.935 0.882 0.689 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.344 1.284 3.641 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.673 2.270 2.356 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.655 2.020 2.599 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.680 3.944 4.137 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.901 2.522 4.870 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.906 3.864 4.257 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.564 4.314 1.701 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.786 4.248 1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.702 3.161 0.655 1.00 0.00 H new ATOM 735 N PRO A 48 0.531 0.246 0.667 1.00 0.00 N ATOM 736 CA PRO A 48 1.853 -0.348 0.450 1.00 0.00 C ATOM 737 C PRO A 48 2.795 -0.112 1.626 1.00 0.00 C ATOM 738 O PRO A 48 3.459 -1.035 2.095 1.00 0.00 O ATOM 739 CB PRO A 48 2.365 0.373 -0.799 1.00 0.00 C ATOM 740 CG PRO A 48 1.643 1.676 -0.807 1.00 0.00 C ATOM 741 CD PRO A 48 0.289 1.403 -0.211 1.00 0.00 C ATOM 0 HA PRO A 48 1.800 -1.431 0.342 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.444 0.519 -0.757 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.155 -0.201 -1.701 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.182 2.424 -0.225 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.552 2.065 -1.821 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.084 2.261 0.348 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.450 1.177 -0.979 1.00 0.00 H new ATOM 749 N GLU A 49 2.847 1.130 2.096 1.00 0.00 N ATOM 750 CA GLU A 49 3.709 1.486 3.218 1.00 0.00 C ATOM 751 C GLU A 49 3.368 0.655 4.451 1.00 0.00 C ATOM 752 O GLU A 49 4.204 0.464 5.333 1.00 0.00 O ATOM 753 CB GLU A 49 3.575 2.976 3.540 1.00 0.00 C ATOM 754 CG GLU A 49 2.207 3.362 4.078 1.00 0.00 C ATOM 755 CD GLU A 49 2.244 4.630 4.909 1.00 0.00 C ATOM 756 OE1 GLU A 49 3.136 4.747 5.775 1.00 0.00 O ATOM 757 OE2 GLU A 49 1.380 5.505 4.693 1.00 0.00 O ATOM 0 H GLU A 49 2.303 1.906 1.718 1.00 0.00 H new ATOM 0 HA GLU A 49 4.740 1.275 2.933 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.335 3.251 4.272 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.778 3.554 2.638 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.518 3.498 3.244 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.816 2.546 4.685 1.00 0.00 H new ATOM 764 N GLN A 50 2.133 0.165 4.504 1.00 0.00 N ATOM 765 CA GLN A 50 1.681 -0.644 5.630 1.00 0.00 C ATOM 766 C GLN A 50 2.375 -2.002 5.637 1.00 0.00 C ATOM 767 O GLN A 50 2.818 -2.479 6.683 1.00 0.00 O ATOM 768 CB GLN A 50 0.164 -0.833 5.573 1.00 0.00 C ATOM 769 CG GLN A 50 -0.618 0.443 5.839 1.00 0.00 C ATOM 770 CD GLN A 50 -0.703 0.778 7.314 1.00 0.00 C ATOM 771 OE1 GLN A 50 0.179 0.421 8.096 1.00 0.00 O ATOM 772 NE2 GLN A 50 -1.768 1.469 7.705 1.00 0.00 N ATOM 0 H GLN A 50 1.429 0.314 3.781 1.00 0.00 H new ATOM 0 HA GLN A 50 1.940 -0.119 6.550 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.109 -1.219 4.591 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.128 -1.587 6.304 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.147 1.271 5.309 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.625 0.338 5.435 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.475 1.745 7.024 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.878 1.724 8.686 1.00 0.00 H new ATOM 781 N HIS A 51 2.466 -2.622 4.465 1.00 0.00 N ATOM 782 CA HIS A 51 3.106 -3.926 4.336 1.00 0.00 C ATOM 783 C HIS A 51 4.424 -3.812 3.576 1.00 0.00 C ATOM 784 O HIS A 51 4.805 -4.718 2.835 1.00 0.00 O ATOM 785 CB HIS A 51 2.175 -4.906 3.623 1.00 0.00 C ATOM 786 CG HIS A 51 1.777 -4.463 2.249 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.624 -3.750 1.992 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.387 -4.632 1.052 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.542 -3.503 0.697 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.599 -4.027 0.104 1.00 0.00 N ATOM 0 H HIS A 51 2.104 -2.242 3.590 1.00 0.00 H new ATOM 0 HA HIS A 51 3.317 -4.301 5.338 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.666 -5.877 3.555 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.277 -5.045 4.225 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.058 -3.459 2.692 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.320 -5.147 0.876 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.255 -2.964 0.206 1.00 0.00 H new ATOM 798 N ASP A 52 5.114 -2.692 3.763 1.00 0.00 N ATOM 799 CA ASP A 52 6.389 -2.459 3.094 1.00 0.00 C ATOM 800 C ASP A 52 6.392 -3.078 1.700 1.00 0.00 C ATOM 801 O ASP A 52 7.344 -3.755 1.312 1.00 0.00 O ATOM 802 CB ASP A 52 7.537 -3.036 3.924 1.00 0.00 C ATOM 803 CG ASP A 52 7.747 -2.284 5.224 1.00 0.00 C ATOM 804 OD1 ASP A 52 8.486 -1.277 5.214 1.00 0.00 O ATOM 805 OD2 ASP A 52 7.171 -2.701 6.250 1.00 0.00 O ATOM 0 H ASP A 52 4.812 -1.932 4.372 1.00 0.00 H new ATOM 0 HA ASP A 52 6.528 -1.382 2.994 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.332 -4.084 4.143 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.456 -3.006 3.338 1.00 0.00 H new ATOM 810 N CYS A 53 5.321 -2.840 0.950 1.00 0.00 N ATOM 811 CA CYS A 53 5.199 -3.375 -0.401 1.00 0.00 C ATOM 812 C CYS A 53 6.542 -3.339 -1.124 1.00 0.00 C ATOM 813 O CYS A 53 7.306 -2.382 -0.992 1.00 0.00 O ATOM 814 CB CYS A 53 4.159 -2.580 -1.194 1.00 0.00 C ATOM 815 SG CYS A 53 3.669 -3.358 -2.766 1.00 0.00 S ATOM 0 H CYS A 53 4.525 -2.280 1.255 1.00 0.00 H new ATOM 0 HA CYS A 53 4.875 -4.413 -0.326 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.272 -2.445 -0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.557 -1.587 -1.401 1.00 0.00 H new ATOM 820 N THR A 54 6.824 -4.388 -1.889 1.00 0.00 N ATOM 821 CA THR A 54 8.075 -4.478 -2.632 1.00 0.00 C ATOM 822 C THR A 54 7.977 -3.741 -3.963 1.00 0.00 C ATOM 823 O THR A 54 8.974 -3.235 -4.479 1.00 0.00 O ATOM 824 CB THR A 54 8.466 -5.944 -2.898 1.00 0.00 C ATOM 825 OG1 THR A 54 9.731 -5.999 -3.568 1.00 0.00 O ATOM 826 CG2 THR A 54 7.409 -6.643 -3.739 1.00 0.00 C ATOM 0 H THR A 54 6.203 -5.188 -2.011 1.00 0.00 H new ATOM 0 HA THR A 54 8.843 -4.011 -2.016 1.00 0.00 H new ATOM 0 HB THR A 54 8.540 -6.457 -1.939 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.974 -6.934 -3.732 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.708 -7.677 -3.913 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.455 -6.625 -3.213 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.306 -6.129 -4.695 1.00 0.00 H new ATOM 834 N PHE A 55 6.770 -3.683 -4.515 1.00 0.00 N ATOM 835 CA PHE A 55 6.542 -3.008 -5.787 1.00 0.00 C ATOM 836 C PHE A 55 6.950 -1.540 -5.704 1.00 0.00 C ATOM 837 O PHE A 55 7.285 -1.037 -4.631 1.00 0.00 O ATOM 838 CB PHE A 55 5.070 -3.117 -6.191 1.00 0.00 C ATOM 839 CG PHE A 55 4.856 -3.126 -7.678 1.00 0.00 C ATOM 840 CD1 PHE A 55 5.472 -4.078 -8.474 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.038 -2.183 -8.279 1.00 0.00 C ATOM 842 CE1 PHE A 55 5.277 -4.088 -9.842 1.00 0.00 C ATOM 843 CE2 PHE A 55 3.839 -2.188 -9.647 1.00 0.00 C ATOM 844 CZ PHE A 55 4.458 -3.143 -10.429 1.00 0.00 C ATOM 0 H PHE A 55 5.934 -4.096 -4.101 1.00 0.00 H new ATOM 0 HA PHE A 55 7.156 -3.496 -6.544 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.651 -4.029 -5.766 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.520 -2.282 -5.758 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.112 -4.821 -8.020 1.00 0.00 H new ATOM 0 HD2 PHE A 55 3.550 -1.435 -7.672 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.765 -4.834 -10.452 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.200 -1.446 -10.103 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.302 -3.151 -11.498 1.00 0.00 H new ATOM 854 N ASP A 56 6.921 -0.858 -6.844 1.00 0.00 N ATOM 855 CA ASP A 56 7.287 0.552 -6.902 1.00 0.00 C ATOM 856 C ASP A 56 6.175 1.377 -7.542 1.00 0.00 C ATOM 857 O ASP A 56 6.226 1.690 -8.731 1.00 0.00 O ATOM 858 CB ASP A 56 8.588 0.732 -7.686 1.00 0.00 C ATOM 859 CG ASP A 56 9.155 2.132 -7.555 1.00 0.00 C ATOM 860 OD1 ASP A 56 8.569 3.066 -8.141 1.00 0.00 O ATOM 861 OD2 ASP A 56 10.183 2.293 -6.866 1.00 0.00 O ATOM 0 H ASP A 56 6.648 -1.260 -7.741 1.00 0.00 H new ATOM 0 HA ASP A 56 7.435 0.905 -5.881 1.00 0.00 H new ATOM 0 HB2 ASP A 56 9.325 0.010 -7.332 1.00 0.00 H new ATOM 0 HB3 ASP A 56 8.408 0.513 -8.739 1.00 0.00 H new ATOM 866 N HIS A 57 5.169 1.724 -6.745 1.00 0.00 N ATOM 867 CA HIS A 57 4.044 2.512 -7.233 1.00 0.00 C ATOM 868 C HIS A 57 4.524 3.824 -7.847 1.00 0.00 C ATOM 869 O HIS A 57 5.479 4.433 -7.364 1.00 0.00 O ATOM 870 CB HIS A 57 3.062 2.797 -6.097 1.00 0.00 C ATOM 871 CG HIS A 57 2.274 1.597 -5.670 1.00 0.00 C ATOM 872 ND1 HIS A 57 0.904 1.611 -5.517 1.00 0.00 N ATOM 873 CD2 HIS A 57 2.672 0.339 -5.367 1.00 0.00 C ATOM 874 CE1 HIS A 57 0.493 0.415 -5.135 1.00 0.00 C ATOM 875 NE2 HIS A 57 1.547 -0.375 -5.037 1.00 0.00 N ATOM 0 H HIS A 57 5.111 1.472 -5.758 1.00 0.00 H new ATOM 0 HA HIS A 57 3.537 1.934 -8.005 1.00 0.00 H new ATOM 0 HB2 HIS A 57 3.613 3.183 -5.240 1.00 0.00 H new ATOM 0 HB3 HIS A 57 2.373 3.581 -6.412 1.00 0.00 H new ATOM 0 HD2 HIS A 57 3.686 -0.033 -5.382 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -0.530 0.132 -4.937 1.00 0.00 H new ATOM 0 HE2 HIS A 57 1.528 -1.357 -4.761 1.00 0.00 H new ATOM 883 N MET A 58 3.857 4.252 -8.914 1.00 0.00 N ATOM 884 CA MET A 58 4.217 5.492 -9.593 1.00 0.00 C ATOM 885 C MET A 58 3.183 6.580 -9.321 1.00 0.00 C ATOM 886 O MET A 58 2.071 6.296 -8.879 1.00 0.00 O ATOM 887 CB MET A 58 4.342 5.256 -11.099 1.00 0.00 C ATOM 888 CG MET A 58 5.685 4.677 -11.514 1.00 0.00 C ATOM 889 SD MET A 58 5.948 4.741 -13.297 1.00 0.00 S ATOM 890 CE MET A 58 4.803 3.480 -13.853 1.00 0.00 C ATOM 0 H MET A 58 3.065 3.759 -9.327 1.00 0.00 H new ATOM 0 HA MET A 58 5.179 5.824 -9.204 1.00 0.00 H new ATOM 0 HB2 MET A 58 3.549 4.580 -11.420 1.00 0.00 H new ATOM 0 HB3 MET A 58 4.186 6.200 -11.621 1.00 0.00 H new ATOM 0 HG2 MET A 58 6.483 5.225 -11.013 1.00 0.00 H new ATOM 0 HG3 MET A 58 5.750 3.642 -11.178 1.00 0.00 H new ATOM 0 HE1 MET A 58 4.888 3.363 -14.933 1.00 0.00 H new ATOM 0 HE2 MET A 58 5.039 2.534 -13.366 1.00 0.00 H new ATOM 0 HE3 MET A 58 3.785 3.775 -13.599 1.00 0.00 H new ATOM 900 N GLY A 59 3.559 7.827 -9.588 1.00 0.00 N ATOM 901 CA GLY A 59 2.653 8.939 -9.365 1.00 0.00 C ATOM 902 C GLY A 59 3.217 10.255 -9.861 1.00 0.00 C ATOM 903 O GLY A 59 2.479 11.111 -10.348 1.00 0.00 O ATOM 0 H GLY A 59 4.475 8.087 -9.955 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.707 8.740 -9.869 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.436 9.019 -8.300 1.00 0.00 H new ATOM 907 N ARG A 60 4.530 10.419 -9.735 1.00 0.00 N ATOM 908 CA ARG A 60 5.193 11.642 -10.171 1.00 0.00 C ATOM 909 C ARG A 60 4.301 12.858 -9.934 1.00 0.00 C ATOM 910 O ARG A 60 4.159 13.715 -10.805 1.00 0.00 O ATOM 911 CB ARG A 60 5.561 11.547 -11.653 1.00 0.00 C ATOM 912 CG ARG A 60 4.375 11.255 -12.558 1.00 0.00 C ATOM 913 CD ARG A 60 4.826 10.828 -13.946 1.00 0.00 C ATOM 914 NE ARG A 60 3.780 10.103 -14.662 1.00 0.00 N ATOM 915 CZ ARG A 60 3.522 8.813 -14.477 1.00 0.00 C ATOM 916 NH1 ARG A 60 4.229 8.111 -13.603 1.00 0.00 N ATOM 917 NH2 ARG A 60 2.553 8.224 -15.167 1.00 0.00 N ATOM 0 H ARG A 60 5.156 9.720 -9.334 1.00 0.00 H new ATOM 0 HA ARG A 60 6.104 11.761 -9.584 1.00 0.00 H new ATOM 0 HB2 ARG A 60 6.023 12.484 -11.965 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.308 10.764 -11.784 1.00 0.00 H new ATOM 0 HG2 ARG A 60 3.763 10.469 -12.115 1.00 0.00 H new ATOM 0 HG3 ARG A 60 3.747 12.143 -12.635 1.00 0.00 H new ATOM 0 HD2 ARG A 60 5.115 11.708 -14.520 1.00 0.00 H new ATOM 0 HD3 ARG A 60 5.711 10.198 -13.862 1.00 0.00 H new ATOM 0 HE ARG A 60 3.217 10.615 -15.341 1.00 0.00 H new ATOM 0 HH11 ARG A 60 4.973 8.561 -13.070 1.00 0.00 H new ATOM 0 HH12 ARG A 60 4.029 7.121 -13.463 1.00 0.00 H new ATOM 0 HH21 ARG A 60 2.006 8.762 -15.839 1.00 0.00 H new ATOM 0 HH22 ARG A 60 2.355 7.234 -15.025 1.00 0.00 H new ATOM 931 N GLY A 61 3.703 12.924 -8.749 1.00 0.00 N ATOM 932 CA GLY A 61 2.832 14.038 -8.419 1.00 0.00 C ATOM 933 C GLY A 61 2.785 14.315 -6.929 1.00 0.00 C ATOM 934 O GLY A 61 2.905 15.463 -6.501 1.00 0.00 O ATOM 0 H GLY A 61 3.806 12.227 -8.012 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.176 14.931 -8.941 1.00 0.00 H new ATOM 0 HA3 GLY A 61 1.825 13.827 -8.778 1.00 0.00 H new ATOM 938 N SER A 62 2.609 13.262 -6.138 1.00 0.00 N ATOM 939 CA SER A 62 2.540 13.398 -4.688 1.00 0.00 C ATOM 940 C SER A 62 3.938 13.402 -4.076 1.00 0.00 C ATOM 941 O SER A 62 4.932 13.196 -4.770 1.00 0.00 O ATOM 942 CB SER A 62 1.711 12.262 -4.086 1.00 0.00 C ATOM 943 OG SER A 62 2.390 11.022 -4.196 1.00 0.00 O ATOM 0 H SER A 62 2.512 12.305 -6.477 1.00 0.00 H new ATOM 0 HA SER A 62 2.059 14.349 -4.460 1.00 0.00 H new ATOM 0 HB2 SER A 62 1.504 12.475 -3.037 1.00 0.00 H new ATOM 0 HB3 SER A 62 0.749 12.200 -4.595 1.00 0.00 H new ATOM 0 HG SER A 62 1.841 10.312 -3.803 1.00 0.00 H new ATOM 949 N GLY A 63 4.005 13.639 -2.769 1.00 0.00 N ATOM 950 CA GLY A 63 5.284 13.666 -2.085 1.00 0.00 C ATOM 951 C GLY A 63 5.426 12.543 -1.077 1.00 0.00 C ATOM 952 O GLY A 63 4.449 11.904 -0.686 1.00 0.00 O ATOM 0 H GLY A 63 3.196 13.813 -2.172 1.00 0.00 H new ATOM 0 HA2 GLY A 63 6.087 13.595 -2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 63 5.401 14.623 -1.577 1.00 0.00 H new ATOM 956 N PRO A 64 6.668 12.288 -0.640 1.00 0.00 N ATOM 957 CA PRO A 64 6.964 11.233 0.334 1.00 0.00 C ATOM 958 C PRO A 64 6.438 11.564 1.726 1.00 0.00 C ATOM 959 O PRO A 64 6.600 10.784 2.663 1.00 0.00 O ATOM 960 CB PRO A 64 8.494 11.176 0.340 1.00 0.00 C ATOM 961 CG PRO A 64 8.926 12.534 -0.094 1.00 0.00 C ATOM 962 CD PRO A 64 7.880 13.011 -1.063 1.00 0.00 C ATOM 0 HA PRO A 64 6.489 10.288 0.069 1.00 0.00 H new ATOM 0 HB2 PRO A 64 8.877 10.937 1.332 1.00 0.00 H new ATOM 0 HB3 PRO A 64 8.864 10.407 -0.338 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.006 13.209 0.758 1.00 0.00 H new ATOM 0 HG3 PRO A 64 9.908 12.499 -0.566 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.744 14.091 -1.008 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.149 12.776 -2.093 1.00 0.00 H new ATOM 970 N SER A 65 5.805 12.727 1.853 1.00 0.00 N ATOM 971 CA SER A 65 5.257 13.163 3.132 1.00 0.00 C ATOM 972 C SER A 65 3.755 12.903 3.196 1.00 0.00 C ATOM 973 O SER A 65 2.973 13.542 2.493 1.00 0.00 O ATOM 974 CB SER A 65 5.539 14.650 3.352 1.00 0.00 C ATOM 975 OG SER A 65 5.505 14.978 4.730 1.00 0.00 O ATOM 0 H SER A 65 5.659 13.383 1.086 1.00 0.00 H new ATOM 0 HA SER A 65 5.742 12.589 3.922 1.00 0.00 H new ATOM 0 HB2 SER A 65 6.515 14.903 2.939 1.00 0.00 H new ATOM 0 HB3 SER A 65 4.801 15.246 2.815 1.00 0.00 H new ATOM 0 HG SER A 65 5.690 15.934 4.843 1.00 0.00 H new ATOM 981 N SER A 66 3.359 11.961 4.046 1.00 0.00 N ATOM 982 CA SER A 66 1.952 11.613 4.201 1.00 0.00 C ATOM 983 C SER A 66 1.714 10.885 5.520 1.00 0.00 C ATOM 984 O SER A 66 2.655 10.435 6.172 1.00 0.00 O ATOM 985 CB SER A 66 1.489 10.741 3.032 1.00 0.00 C ATOM 986 OG SER A 66 1.345 11.507 1.849 1.00 0.00 O ATOM 0 H SER A 66 3.993 11.425 4.638 1.00 0.00 H new ATOM 0 HA SER A 66 1.373 12.537 4.207 1.00 0.00 H new ATOM 0 HB2 SER A 66 2.209 9.940 2.865 1.00 0.00 H new ATOM 0 HB3 SER A 66 0.539 10.269 3.281 1.00 0.00 H new ATOM 0 HG SER A 66 1.582 12.440 2.033 1.00 0.00 H new ATOM 992 N GLY A 67 0.446 10.772 5.906 1.00 0.00 N ATOM 993 CA GLY A 67 0.106 10.098 7.146 1.00 0.00 C ATOM 994 C GLY A 67 -1.228 10.551 7.705 1.00 0.00 C ATOM 995 O GLY A 67 -2.178 10.705 6.938 1.00 0.00 O ATOM 0 H GLY A 67 -0.351 11.135 5.383 1.00 0.00 H new ATOM 0 HA2 GLY A 67 0.078 9.022 6.975 1.00 0.00 H new ATOM 0 HA3 GLY A 67 0.887 10.284 7.883 1.00 0.00 H new TER 999 GLY A 67 HETATM 1000 ZN ZN A 201 -5.008 -6.549 7.438 1.00 0.00 ZN HETATM 1001 ZN ZN A 401 1.699 -4.457 -2.182 1.00 0.00 ZN