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+ -127:sc= 0.0275 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 10:sc= 1.25 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 38:sc= 0.753 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -1.89 K(o=-1.9,f=-6.5!) 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= -2.36 K(o=-2.4,f=-7.9!) USER MOD Single : A 22 GLN :FLIP amide:sc= -0.492 F(o=-2.3,f=-0.49) 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 :FLIP amide:sc= -0.285 F(o=-2.7!,f=-0.28) USER MOD Single : A 30 GLN : amide:sc= -4.89! C(o=-4.9!,f=-4.8!) USER MOD Single : A 34 SER OG : rot -112:sc= 1.27 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 MET CE :methyl -138:sc= -0.511 (180deg=-1.84!) USER MOD Single : A 50 GLN : amide:sc= -0.119 X(o=-0.12,f=-0.31) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 HIS : no HE2:sc= -0.116 K(o=-0.12,f=-3.2!) USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot 180:sc= -0.0457 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.361 -37.914 14.662 1.00 0.00 N ATOM 2 CA GLY A 1 -1.593 -37.237 13.399 1.00 0.00 C ATOM 3 C GLY A 1 -0.308 -36.763 12.750 1.00 0.00 C ATOM 4 O GLY A 1 0.754 -37.348 12.961 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.825 -38.845 14.647 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.339 -38.039 14.806 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.753 -37.344 15.439 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.112 -37.912 12.719 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.250 -36.383 13.564 1.00 0.00 H new ATOM 8 N SER A 2 -0.404 -35.701 11.957 1.00 0.00 N ATOM 9 CA SER A 2 0.759 -35.152 11.270 1.00 0.00 C ATOM 10 C SER A 2 0.487 -33.728 10.794 1.00 0.00 C ATOM 11 O SER A 2 -0.652 -33.368 10.497 1.00 0.00 O ATOM 12 CB SER A 2 1.139 -36.035 10.080 1.00 0.00 C ATOM 13 OG SER A 2 0.143 -35.990 9.073 1.00 0.00 O ATOM 0 H SER A 2 -1.275 -35.203 11.774 1.00 0.00 H new ATOM 0 HA SER A 2 1.589 -35.129 11.976 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.092 -35.705 9.668 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.276 -37.063 10.415 1.00 0.00 H new ATOM 0 HG SER A 2 0.410 -36.561 8.323 1.00 0.00 H new ATOM 19 N SER A 3 1.542 -32.923 10.725 1.00 0.00 N ATOM 20 CA SER A 3 1.419 -31.536 10.290 1.00 0.00 C ATOM 21 C SER A 3 2.785 -30.951 9.945 1.00 0.00 C ATOM 22 O SER A 3 3.807 -31.369 10.488 1.00 0.00 O ATOM 23 CB SER A 3 0.751 -30.695 11.379 1.00 0.00 C ATOM 24 OG SER A 3 -0.654 -30.880 11.377 1.00 0.00 O ATOM 0 H SER A 3 2.492 -33.207 10.965 1.00 0.00 H new ATOM 0 HA SER A 3 0.798 -31.516 9.394 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.155 -30.969 12.353 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.982 -29.641 11.222 1.00 0.00 H new ATOM 0 HG SER A 3 -0.885 -31.627 10.786 1.00 0.00 H new ATOM 30 N GLY A 4 2.794 -29.980 9.037 1.00 0.00 N ATOM 31 CA GLY A 4 4.039 -29.353 8.634 1.00 0.00 C ATOM 32 C GLY A 4 3.848 -27.915 8.194 1.00 0.00 C ATOM 33 O GLY A 4 2.796 -27.555 7.666 1.00 0.00 O ATOM 0 H GLY A 4 1.961 -29.616 8.573 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.744 -29.385 9.465 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.482 -29.924 7.818 1.00 0.00 H new ATOM 37 N SER A 5 4.867 -27.090 8.414 1.00 0.00 N ATOM 38 CA SER A 5 4.804 -25.681 8.042 1.00 0.00 C ATOM 39 C SER A 5 5.778 -25.375 6.908 1.00 0.00 C ATOM 40 O SER A 5 6.464 -24.353 6.924 1.00 0.00 O ATOM 41 CB SER A 5 5.116 -24.798 9.251 1.00 0.00 C ATOM 42 OG SER A 5 4.244 -25.083 10.330 1.00 0.00 O ATOM 0 H SER A 5 5.746 -27.373 8.848 1.00 0.00 H new ATOM 0 HA SER A 5 3.793 -25.466 7.697 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.149 -24.955 9.563 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.023 -23.748 8.972 1.00 0.00 H new ATOM 0 HG SER A 5 4.466 -24.506 11.091 1.00 0.00 H new ATOM 48 N SER A 6 5.833 -26.269 5.926 1.00 0.00 N ATOM 49 CA SER A 6 6.726 -26.097 4.786 1.00 0.00 C ATOM 50 C SER A 6 6.776 -24.636 4.350 1.00 0.00 C ATOM 51 O SER A 6 5.781 -23.918 4.432 1.00 0.00 O ATOM 52 CB SER A 6 6.271 -26.974 3.618 1.00 0.00 C ATOM 53 OG SER A 6 6.564 -28.339 3.861 1.00 0.00 O ATOM 0 H SER A 6 5.270 -27.119 5.897 1.00 0.00 H new ATOM 0 HA SER A 6 7.727 -26.401 5.091 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.199 -26.851 3.463 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.765 -26.650 2.702 1.00 0.00 H new ATOM 0 HG SER A 6 6.262 -28.879 3.101 1.00 0.00 H new ATOM 59 N GLY A 7 7.945 -24.203 3.886 1.00 0.00 N ATOM 60 CA GLY A 7 8.105 -22.830 3.444 1.00 0.00 C ATOM 61 C GLY A 7 7.856 -21.831 4.556 1.00 0.00 C ATOM 62 O GLY A 7 6.798 -21.204 4.611 1.00 0.00 O ATOM 0 H GLY A 7 8.783 -24.779 3.809 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.114 -22.692 3.055 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.417 -22.633 2.622 1.00 0.00 H new ATOM 66 N SER A 8 8.832 -21.682 5.446 1.00 0.00 N ATOM 67 CA SER A 8 8.711 -20.755 6.565 1.00 0.00 C ATOM 68 C SER A 8 7.922 -19.514 6.160 1.00 0.00 C ATOM 69 O SER A 8 7.109 -19.003 6.931 1.00 0.00 O ATOM 70 CB SER A 8 10.097 -20.350 7.070 1.00 0.00 C ATOM 71 OG SER A 8 10.574 -21.265 8.041 1.00 0.00 O ATOM 0 H SER A 8 9.715 -22.191 5.414 1.00 0.00 H new ATOM 0 HA SER A 8 8.173 -21.260 7.367 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.794 -20.307 6.233 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.053 -19.349 7.500 1.00 0.00 H new ATOM 0 HG SER A 8 11.462 -20.985 8.346 1.00 0.00 H new ATOM 77 N ARG A 9 8.167 -19.035 4.945 1.00 0.00 N ATOM 78 CA ARG A 9 7.481 -17.853 4.437 1.00 0.00 C ATOM 79 C ARG A 9 6.121 -18.223 3.853 1.00 0.00 C ATOM 80 O ARG A 9 5.832 -17.930 2.693 1.00 0.00 O ATOM 81 CB ARG A 9 8.334 -17.160 3.373 1.00 0.00 C ATOM 82 CG ARG A 9 8.633 -18.035 2.167 1.00 0.00 C ATOM 83 CD ARG A 9 9.871 -17.558 1.425 1.00 0.00 C ATOM 84 NE ARG A 9 9.655 -16.271 0.769 1.00 0.00 N ATOM 85 CZ ARG A 9 10.638 -15.446 0.426 1.00 0.00 C ATOM 86 NH1 ARG A 9 11.899 -15.772 0.676 1.00 0.00 N ATOM 87 NH2 ARG A 9 10.361 -14.293 -0.168 1.00 0.00 N ATOM 0 H ARG A 9 8.835 -19.447 4.294 1.00 0.00 H new ATOM 0 HA ARG A 9 7.325 -17.168 5.270 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.821 -16.258 3.039 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.275 -16.843 3.823 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.776 -19.066 2.491 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.778 -18.029 1.491 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.702 -17.473 2.125 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.156 -18.301 0.680 1.00 0.00 H new ATOM 0 HE ARG A 9 8.696 -15.990 0.563 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.116 -16.658 1.133 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.652 -15.137 0.412 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.392 -14.039 -0.362 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.117 -13.660 -0.431 1.00 0.00 H new ATOM 101 N SER A 10 5.290 -18.869 4.665 1.00 0.00 N ATOM 102 CA SER A 10 3.962 -19.283 4.227 1.00 0.00 C ATOM 103 C SER A 10 2.905 -18.277 4.672 1.00 0.00 C ATOM 104 O SER A 10 2.556 -18.204 5.850 1.00 0.00 O ATOM 105 CB SER A 10 3.628 -20.669 4.782 1.00 0.00 C ATOM 106 OG SER A 10 3.663 -20.673 6.199 1.00 0.00 O ATOM 0 H SER A 10 5.513 -19.117 5.629 1.00 0.00 H new ATOM 0 HA SER A 10 3.963 -19.326 3.138 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.639 -20.973 4.439 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.338 -21.400 4.395 1.00 0.00 H new ATOM 0 HG SER A 10 3.297 -19.829 6.538 1.00 0.00 H new ATOM 112 N LYS A 11 2.398 -17.501 3.719 1.00 0.00 N ATOM 113 CA LYS A 11 1.380 -16.499 4.010 1.00 0.00 C ATOM 114 C LYS A 11 0.462 -16.292 2.809 1.00 0.00 C ATOM 115 O LYS A 11 0.818 -16.628 1.680 1.00 0.00 O ATOM 116 CB LYS A 11 2.037 -15.172 4.397 1.00 0.00 C ATOM 117 CG LYS A 11 1.205 -14.339 5.358 1.00 0.00 C ATOM 118 CD LYS A 11 1.354 -14.826 6.790 1.00 0.00 C ATOM 119 CE LYS A 11 0.067 -14.641 7.578 1.00 0.00 C ATOM 120 NZ LYS A 11 0.021 -15.519 8.779 1.00 0.00 N ATOM 0 H LYS A 11 2.676 -17.547 2.739 1.00 0.00 H new ATOM 0 HA LYS A 11 0.781 -16.858 4.846 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.007 -15.375 4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.223 -14.591 3.494 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.510 -13.295 5.294 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.156 -14.383 5.065 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.634 -15.880 6.790 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.162 -14.282 7.278 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.024 -13.599 7.886 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.786 -14.859 6.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.872 -15.363 9.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.082 -16.514 8.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.821 -15.294 9.404 1.00 0.00 H new ATOM 134 N GLN A 12 -0.719 -15.737 3.061 1.00 0.00 N ATOM 135 CA GLN A 12 -1.686 -15.486 2.000 1.00 0.00 C ATOM 136 C GLN A 12 -2.350 -16.783 1.549 1.00 0.00 C ATOM 137 O GLN A 12 -2.484 -17.042 0.353 1.00 0.00 O ATOM 138 CB GLN A 12 -1.005 -14.807 0.810 1.00 0.00 C ATOM 139 CG GLN A 12 -1.881 -13.779 0.113 1.00 0.00 C ATOM 140 CD GLN A 12 -3.361 -14.054 0.293 1.00 0.00 C ATOM 141 OE1 GLN A 12 -3.909 -14.981 -0.305 1.00 0.00 O ATOM 142 NE2 GLN A 12 -4.017 -13.249 1.121 1.00 0.00 N ATOM 0 H GLN A 12 -1.029 -15.453 3.990 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.456 -14.824 2.395 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.092 -14.321 1.154 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.709 -15.569 0.089 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.650 -12.787 0.502 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.644 -13.767 -0.951 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.523 -12.493 1.596 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -5.015 -13.387 1.282 1.00 0.00 H new ATOM 151 N LYS A 13 -2.764 -17.596 2.515 1.00 0.00 N ATOM 152 CA LYS A 13 -3.414 -18.867 2.219 1.00 0.00 C ATOM 153 C LYS A 13 -4.820 -18.644 1.671 1.00 0.00 C ATOM 154 O LYS A 13 -5.289 -19.395 0.815 1.00 0.00 O ATOM 155 CB LYS A 13 -3.478 -19.736 3.477 1.00 0.00 C ATOM 156 CG LYS A 13 -3.712 -21.209 3.188 1.00 0.00 C ATOM 157 CD LYS A 13 -3.528 -22.058 4.434 1.00 0.00 C ATOM 158 CE LYS A 13 -2.085 -22.514 4.590 1.00 0.00 C ATOM 159 NZ LYS A 13 -1.961 -23.643 5.553 1.00 0.00 N ATOM 0 H LYS A 13 -2.661 -17.397 3.510 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.824 -19.380 1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.546 -19.627 4.032 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.277 -19.369 4.121 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.720 -21.348 2.797 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.021 -21.543 2.414 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.827 -21.486 5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.182 -22.928 4.382 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.694 -22.820 3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.475 -21.678 4.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.963 -23.924 5.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.311 -23.344 6.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.523 -24.450 5.216 1.00 0.00 H new ATOM 173 N SER A 14 -5.487 -17.607 2.168 1.00 0.00 N ATOM 174 CA SER A 14 -6.840 -17.287 1.729 1.00 0.00 C ATOM 175 C SER A 14 -6.939 -15.828 1.295 1.00 0.00 C ATOM 176 O SER A 14 -7.057 -14.928 2.128 1.00 0.00 O ATOM 177 CB SER A 14 -7.842 -17.567 2.851 1.00 0.00 C ATOM 178 OG SER A 14 -8.155 -18.947 2.922 1.00 0.00 O ATOM 0 H SER A 14 -5.112 -16.974 2.875 1.00 0.00 H new ATOM 0 HA SER A 14 -7.078 -17.919 0.873 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.428 -17.235 3.803 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.753 -16.993 2.681 1.00 0.00 H new ATOM 0 HG SER A 14 -8.796 -19.100 3.648 1.00 0.00 H new ATOM 184 N ARG A 15 -6.890 -15.602 -0.013 1.00 0.00 N ATOM 185 CA ARG A 15 -6.973 -14.252 -0.559 1.00 0.00 C ATOM 186 C ARG A 15 -8.160 -13.498 0.035 1.00 0.00 C ATOM 187 O ARG A 15 -8.096 -12.286 0.243 1.00 0.00 O ATOM 188 CB ARG A 15 -7.098 -14.302 -2.083 1.00 0.00 C ATOM 189 CG ARG A 15 -5.787 -14.602 -2.791 1.00 0.00 C ATOM 190 CD ARG A 15 -5.812 -14.124 -4.235 1.00 0.00 C ATOM 191 NE ARG A 15 -6.561 -15.033 -5.099 1.00 0.00 N ATOM 192 CZ ARG A 15 -6.897 -14.745 -6.352 1.00 0.00 C ATOM 193 NH1 ARG A 15 -6.552 -13.581 -6.884 1.00 0.00 N ATOM 194 NH2 ARG A 15 -7.579 -15.624 -7.075 1.00 0.00 N ATOM 0 H ARG A 15 -6.793 -16.336 -0.715 1.00 0.00 H new ATOM 0 HA ARG A 15 -6.058 -13.722 -0.294 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.830 -15.062 -2.354 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -7.483 -13.347 -2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.967 -14.118 -2.261 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.595 -15.675 -2.765 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.258 -13.131 -4.280 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.791 -14.032 -4.604 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.841 -15.938 -4.720 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.027 -12.903 -6.331 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.811 -13.363 -7.846 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.845 -16.521 -6.669 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.837 -15.403 -8.037 1.00 0.00 H new ATOM 208 N ARG A 16 -9.241 -14.223 0.303 1.00 0.00 N ATOM 209 CA ARG A 16 -10.442 -13.622 0.871 1.00 0.00 C ATOM 210 C ARG A 16 -10.122 -12.894 2.174 1.00 0.00 C ATOM 211 O ARG A 16 -10.764 -11.900 2.514 1.00 0.00 O ATOM 212 CB ARG A 16 -11.505 -14.693 1.120 1.00 0.00 C ATOM 213 CG ARG A 16 -12.917 -14.140 1.212 1.00 0.00 C ATOM 214 CD ARG A 16 -13.956 -15.247 1.122 1.00 0.00 C ATOM 215 NE ARG A 16 -15.276 -14.796 1.555 1.00 0.00 N ATOM 216 CZ ARG A 16 -16.327 -15.599 1.666 1.00 0.00 C ATOM 217 NH1 ARG A 16 -16.214 -16.889 1.378 1.00 0.00 N ATOM 218 NH2 ARG A 16 -17.496 -15.114 2.067 1.00 0.00 N ATOM 0 H ARG A 16 -9.310 -15.227 0.136 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.828 -12.896 0.155 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -11.463 -15.428 0.316 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -11.269 -15.219 2.045 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -13.038 -13.602 2.152 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -13.080 -13.420 0.410 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -14.015 -15.606 0.095 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -13.641 -16.090 1.737 1.00 0.00 H new ATOM 0 HE ARG A 16 -15.397 -13.810 1.785 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -15.318 -17.266 1.070 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -17.023 -17.504 1.464 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -17.587 -14.123 2.290 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -18.303 -15.732 2.152 1.00 0.00 H new ATOM 232 N ARG A 17 -9.127 -13.397 2.897 1.00 0.00 N ATOM 233 CA ARG A 17 -8.724 -12.796 4.163 1.00 0.00 C ATOM 234 C ARG A 17 -7.379 -12.090 4.025 1.00 0.00 C ATOM 235 O ARG A 17 -6.530 -12.496 3.231 1.00 0.00 O ATOM 236 CB ARG A 17 -8.642 -13.864 5.256 1.00 0.00 C ATOM 237 CG ARG A 17 -9.930 -14.650 5.437 1.00 0.00 C ATOM 238 CD ARG A 17 -9.949 -15.389 6.766 1.00 0.00 C ATOM 239 NE ARG A 17 -9.354 -16.719 6.662 1.00 0.00 N ATOM 240 CZ ARG A 17 -9.418 -17.630 7.626 1.00 0.00 C ATOM 241 NH1 ARG A 17 -10.049 -17.357 8.760 1.00 0.00 N ATOM 242 NH2 ARG A 17 -8.852 -18.818 7.456 1.00 0.00 N ATOM 0 H ARG A 17 -8.585 -14.218 2.628 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.476 -12.058 4.442 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.835 -14.556 5.016 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.382 -13.386 6.201 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.782 -13.972 5.384 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -10.040 -15.364 4.621 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.408 -14.807 7.512 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.977 -15.478 7.116 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.862 -16.961 5.802 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -10.487 -16.445 8.893 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -10.097 -18.059 9.499 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.367 -19.032 6.584 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.902 -19.517 8.197 1.00 0.00 H new ATOM 256 N CYS A 18 -7.191 -11.030 4.804 1.00 0.00 N ATOM 257 CA CYS A 18 -5.950 -10.265 4.769 1.00 0.00 C ATOM 258 C CYS A 18 -4.738 -11.190 4.842 1.00 0.00 C ATOM 259 O CYS A 18 -4.863 -12.369 5.174 1.00 0.00 O ATOM 260 CB CYS A 18 -5.911 -9.264 5.925 1.00 0.00 C ATOM 261 SG CYS A 18 -4.580 -8.026 5.792 1.00 0.00 S ATOM 0 H CYS A 18 -7.883 -10.681 5.468 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.914 -9.722 3.825 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.869 -8.747 5.977 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.792 -9.810 6.861 1.00 0.00 H new ATOM 266 N PHE A 19 -3.567 -10.647 4.528 1.00 0.00 N ATOM 267 CA PHE A 19 -2.332 -11.424 4.557 1.00 0.00 C ATOM 268 C PHE A 19 -1.520 -11.107 5.810 1.00 0.00 C ATOM 269 O PHE A 19 -0.471 -11.704 6.048 1.00 0.00 O ATOM 270 CB PHE A 19 -1.496 -11.138 3.308 1.00 0.00 C ATOM 271 CG PHE A 19 -0.018 -11.103 3.571 1.00 0.00 C ATOM 272 CD1 PHE A 19 0.537 -10.102 4.352 1.00 0.00 C ATOM 273 CD2 PHE A 19 0.817 -12.072 3.038 1.00 0.00 C ATOM 274 CE1 PHE A 19 1.897 -10.067 4.595 1.00 0.00 C ATOM 275 CE2 PHE A 19 2.178 -12.043 3.278 1.00 0.00 C ATOM 276 CZ PHE A 19 2.718 -11.040 4.058 1.00 0.00 C ATOM 0 H PHE A 19 -3.446 -9.673 4.251 1.00 0.00 H new ATOM 0 HA PHE A 19 -2.597 -12.481 4.575 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -1.705 -11.901 2.558 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -1.804 -10.182 2.885 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.101 -9.340 4.776 1.00 0.00 H new ATOM 0 HD2 PHE A 19 0.399 -12.859 2.428 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.317 -9.280 5.204 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.818 -12.804 2.856 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.781 -11.016 4.248 1.00 0.00 H new ATOM 286 N GLN A 20 -2.014 -10.164 6.605 1.00 0.00 N ATOM 287 CA GLN A 20 -1.334 -9.767 7.832 1.00 0.00 C ATOM 288 C GLN A 20 -2.218 -10.016 9.050 1.00 0.00 C ATOM 289 O GLN A 20 -1.748 -10.486 10.086 1.00 0.00 O ATOM 290 CB GLN A 20 -0.938 -8.291 7.767 1.00 0.00 C ATOM 291 CG GLN A 20 0.312 -7.960 8.566 1.00 0.00 C ATOM 292 CD GLN A 20 1.570 -8.531 7.943 1.00 0.00 C ATOM 293 OE1 GLN A 20 1.555 -9.622 7.373 1.00 0.00 O ATOM 294 NE2 GLN A 20 2.670 -7.795 8.049 1.00 0.00 N ATOM 0 H GLN A 20 -2.882 -9.661 6.422 1.00 0.00 H new ATOM 0 HA GLN A 20 -0.433 -10.373 7.930 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.778 -8.012 6.726 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.766 -7.685 8.136 1.00 0.00 H new ATOM 0 HG2 GLN A 20 0.411 -6.878 8.648 1.00 0.00 H new ATOM 0 HG3 GLN A 20 0.204 -8.348 9.579 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.638 -6.896 8.530 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.547 -8.128 7.649 1.00 0.00 H new ATOM 303 N CYS A 21 -3.501 -9.697 8.918 1.00 0.00 N ATOM 304 CA CYS A 21 -4.452 -9.884 10.006 1.00 0.00 C ATOM 305 C CYS A 21 -5.459 -10.979 9.667 1.00 0.00 C ATOM 306 O CYS A 21 -6.294 -11.346 10.493 1.00 0.00 O ATOM 307 CB CYS A 21 -5.186 -8.575 10.301 1.00 0.00 C ATOM 308 SG CYS A 21 -6.223 -7.978 8.927 1.00 0.00 S ATOM 0 H CYS A 21 -3.906 -9.307 8.067 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.895 -10.188 10.892 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.813 -8.713 11.182 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.453 -7.808 10.549 1.00 0.00 H new ATOM 313 N GLN A 22 -5.373 -11.496 8.445 1.00 0.00 N ATOM 314 CA GLN A 22 -6.277 -12.549 7.997 1.00 0.00 C ATOM 315 C GLN A 22 -7.722 -12.213 8.350 1.00 0.00 C ATOM 316 O GLN A 22 -8.490 -13.082 8.763 1.00 0.00 O ATOM 317 CB GLN A 22 -5.885 -13.888 8.623 1.00 0.00 C ATOM 318 CG GLN A 22 -4.383 -14.121 8.670 1.00 0.00 C ATOM 319 CD GLN A 22 -3.793 -14.404 7.302 1.00 0.00 C ATOM 320 OE1 GLN A 22 -2.791 -13.624 6.917 1.00 0.00 O flip ATOM 321 NE2 GLN A 22 -4.234 -15.314 6.600 1.00 0.00 N flip ATOM 0 H GLN A 22 -4.688 -11.203 7.749 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.195 -12.625 6.913 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.284 -13.937 9.636 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.352 -14.695 8.058 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.896 -13.244 9.097 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.170 -14.959 9.334 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.006 -15.889 6.936 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.827 -15.493 5.682 1.00 0.00 H new ATOM 330 N THR A 23 -8.087 -10.945 8.185 1.00 0.00 N ATOM 331 CA THR A 23 -9.439 -10.493 8.488 1.00 0.00 C ATOM 332 C THR A 23 -10.377 -10.740 7.312 1.00 0.00 C ATOM 333 O THR A 23 -9.947 -10.781 6.159 1.00 0.00 O ATOM 334 CB THR A 23 -9.464 -8.995 8.845 1.00 0.00 C ATOM 335 OG1 THR A 23 -10.681 -8.674 9.527 1.00 0.00 O ATOM 336 CG2 THR A 23 -9.338 -8.139 7.594 1.00 0.00 C ATOM 0 H THR A 23 -7.464 -10.213 7.843 1.00 0.00 H new ATOM 0 HA THR A 23 -9.780 -11.069 9.348 1.00 0.00 H new ATOM 0 HB THR A 23 -8.616 -8.785 9.497 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.688 -7.720 9.752 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.358 -7.085 7.871 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.397 -8.364 7.092 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.168 -8.353 6.921 1.00 0.00 H new ATOM 344 N LYS A 24 -11.662 -10.903 7.610 1.00 0.00 N ATOM 345 CA LYS A 24 -12.663 -11.143 6.578 1.00 0.00 C ATOM 346 C LYS A 24 -12.805 -9.930 5.665 1.00 0.00 C ATOM 347 O LYS A 24 -13.045 -8.815 6.130 1.00 0.00 O ATOM 348 CB LYS A 24 -14.013 -11.477 7.216 1.00 0.00 C ATOM 349 CG LYS A 24 -14.129 -12.920 7.675 1.00 0.00 C ATOM 350 CD LYS A 24 -13.668 -13.086 9.113 1.00 0.00 C ATOM 351 CE LYS A 24 -13.481 -14.552 9.473 1.00 0.00 C ATOM 352 NZ LYS A 24 -14.779 -15.221 9.767 1.00 0.00 N ATOM 0 H LYS A 24 -12.034 -10.873 8.559 1.00 0.00 H new ATOM 0 HA LYS A 24 -12.333 -11.990 5.977 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -14.174 -10.819 8.070 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -14.806 -11.268 6.498 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.164 -13.250 7.583 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -13.532 -13.559 7.024 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.729 -12.552 9.259 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -14.399 -12.636 9.785 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -12.985 -15.067 8.651 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -12.826 -14.632 10.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -14.609 -16.218 10.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -15.241 -14.745 10.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -15.395 -15.167 8.931 1.00 0.00 H new ATOM 366 N LEU A 25 -12.659 -10.154 4.364 1.00 0.00 N ATOM 367 CA LEU A 25 -12.773 -9.078 3.385 1.00 0.00 C ATOM 368 C LEU A 25 -14.019 -9.256 2.523 1.00 0.00 C ATOM 369 O LEU A 25 -14.183 -10.278 1.857 1.00 0.00 O ATOM 370 CB LEU A 25 -11.528 -9.035 2.498 1.00 0.00 C ATOM 371 CG LEU A 25 -10.184 -9.108 3.224 1.00 0.00 C ATOM 372 CD1 LEU A 25 -9.091 -9.580 2.278 1.00 0.00 C ATOM 373 CD2 LEU A 25 -9.826 -7.755 3.821 1.00 0.00 C ATOM 0 H LEU A 25 -12.462 -11.071 3.962 1.00 0.00 H new ATOM 0 HA LEU A 25 -12.859 -8.136 3.926 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.582 -9.863 1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.554 -8.115 1.915 1.00 0.00 H new ATOM 0 HG LEU A 25 -10.271 -9.830 4.036 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.142 -9.626 2.812 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.341 -10.570 1.898 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -9.005 -8.883 1.445 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.867 -7.826 4.334 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.758 -7.013 3.026 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -10.596 -7.456 4.532 1.00 0.00 H new ATOM 385 N GLU A 26 -14.892 -8.254 2.540 1.00 0.00 N ATOM 386 CA GLU A 26 -16.123 -8.301 1.758 1.00 0.00 C ATOM 387 C GLU A 26 -15.821 -8.238 0.264 1.00 0.00 C ATOM 388 O GLU A 26 -14.777 -7.730 -0.150 1.00 0.00 O ATOM 389 CB GLU A 26 -17.047 -7.146 2.152 1.00 0.00 C ATOM 390 CG GLU A 26 -17.935 -7.457 3.345 1.00 0.00 C ATOM 391 CD GLU A 26 -19.167 -6.575 3.400 1.00 0.00 C ATOM 392 OE1 GLU A 26 -19.021 -5.368 3.686 1.00 0.00 O ATOM 393 OE2 GLU A 26 -20.278 -7.092 3.158 1.00 0.00 O ATOM 0 H GLU A 26 -14.771 -7.401 3.086 1.00 0.00 H new ATOM 0 HA GLU A 26 -16.623 -9.246 1.970 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -16.441 -6.269 2.379 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -17.675 -6.887 1.300 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -18.242 -8.502 3.302 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -17.361 -7.331 4.263 1.00 0.00 H new ATOM 400 N LEU A 27 -16.740 -8.759 -0.541 1.00 0.00 N ATOM 401 CA LEU A 27 -16.573 -8.763 -1.991 1.00 0.00 C ATOM 402 C LEU A 27 -16.006 -7.434 -2.478 1.00 0.00 C ATOM 403 O LEU A 27 -15.170 -7.397 -3.381 1.00 0.00 O ATOM 404 CB LEU A 27 -17.912 -9.042 -2.677 1.00 0.00 C ATOM 405 CG LEU A 27 -18.317 -10.512 -2.785 1.00 0.00 C ATOM 406 CD1 LEU A 27 -17.446 -11.233 -3.802 1.00 0.00 C ATOM 407 CD2 LEU A 27 -18.228 -11.191 -1.427 1.00 0.00 C ATOM 0 H LEU A 27 -17.608 -9.184 -0.215 1.00 0.00 H new ATOM 0 HA LEU A 27 -15.868 -9.553 -2.249 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -18.693 -8.510 -2.135 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -17.878 -8.621 -3.682 1.00 0.00 H new ATOM 0 HG LEU A 27 -19.351 -10.559 -3.125 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -17.749 -12.278 -3.865 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -17.561 -10.762 -4.778 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -16.402 -11.176 -3.493 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -18.520 -12.237 -1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -17.204 -11.133 -1.057 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -18.896 -10.691 -0.726 1.00 0.00 H new ATOM 419 N VAL A 28 -16.464 -6.343 -1.872 1.00 0.00 N ATOM 420 CA VAL A 28 -16.000 -5.011 -2.241 1.00 0.00 C ATOM 421 C VAL A 28 -14.554 -4.794 -1.810 1.00 0.00 C ATOM 422 O VAL A 28 -13.766 -4.186 -2.533 1.00 0.00 O ATOM 423 CB VAL A 28 -16.882 -3.915 -1.613 1.00 0.00 C ATOM 424 CG1 VAL A 28 -16.915 -4.058 -0.099 1.00 0.00 C ATOM 425 CG2 VAL A 28 -16.384 -2.536 -2.016 1.00 0.00 C ATOM 0 H VAL A 28 -17.156 -6.356 -1.123 1.00 0.00 H new ATOM 0 HA VAL A 28 -16.067 -4.942 -3.327 1.00 0.00 H new ATOM 0 HB VAL A 28 -17.899 -4.033 -1.987 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -17.543 -3.275 0.327 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -17.322 -5.034 0.166 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -15.904 -3.968 0.297 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -17.018 -1.774 -1.564 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -15.358 -2.405 -1.672 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -16.418 -2.440 -3.101 1.00 0.00 H new ATOM 435 N GLN A 29 -14.214 -5.295 -0.627 1.00 0.00 N ATOM 436 CA GLN A 29 -12.862 -5.155 -0.099 1.00 0.00 C ATOM 437 C GLN A 29 -11.869 -5.971 -0.921 1.00 0.00 C ATOM 438 O GLN A 29 -10.968 -5.417 -1.550 1.00 0.00 O ATOM 439 CB GLN A 29 -12.815 -5.597 1.365 1.00 0.00 C ATOM 440 CG GLN A 29 -13.133 -4.482 2.348 1.00 0.00 C ATOM 441 CD GLN A 29 -12.052 -3.420 2.396 1.00 0.00 C ATOM 442 OE1 GLN A 29 -10.945 -3.732 3.060 1.00 0.00 O flip ATOM 443 NE2 GLN A 29 -12.210 -2.331 1.844 1.00 0.00 N flip ATOM 0 H GLN A 29 -14.855 -5.801 -0.016 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.581 -4.104 -0.163 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -13.523 -6.413 1.512 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.823 -5.992 1.585 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -14.080 -4.019 2.072 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.264 -4.907 3.343 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.077 -2.133 1.344 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.474 -1.626 1.886 1.00 0.00 H new ATOM 452 N GLN A 30 -12.041 -7.289 -0.909 1.00 0.00 N ATOM 453 CA GLN A 30 -11.159 -8.180 -1.653 1.00 0.00 C ATOM 454 C GLN A 30 -10.633 -7.499 -2.912 1.00 0.00 C ATOM 455 O GLN A 30 -9.473 -7.673 -3.284 1.00 0.00 O ATOM 456 CB GLN A 30 -11.897 -9.467 -2.027 1.00 0.00 C ATOM 457 CG GLN A 30 -12.032 -10.447 -0.873 1.00 0.00 C ATOM 458 CD GLN A 30 -12.553 -11.801 -1.314 1.00 0.00 C ATOM 459 OE1 GLN A 30 -11.796 -12.643 -1.796 1.00 0.00 O ATOM 460 NE2 GLN A 30 -13.853 -12.017 -1.151 1.00 0.00 N ATOM 0 H GLN A 30 -12.782 -7.763 -0.393 1.00 0.00 H new ATOM 0 HA GLN A 30 -10.311 -8.427 -1.014 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -12.891 -9.212 -2.395 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -11.369 -9.954 -2.847 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.061 -10.574 -0.394 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.705 -10.030 -0.124 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -14.444 -11.290 -0.747 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -14.261 -12.910 -1.430 1.00 0.00 H new ATOM 469 N GLU A 31 -11.493 -6.723 -3.564 1.00 0.00 N ATOM 470 CA GLU A 31 -11.113 -6.017 -4.782 1.00 0.00 C ATOM 471 C GLU A 31 -10.204 -4.834 -4.463 1.00 0.00 C ATOM 472 O GLU A 31 -9.103 -4.719 -5.004 1.00 0.00 O ATOM 473 CB GLU A 31 -12.359 -5.531 -5.525 1.00 0.00 C ATOM 474 CG GLU A 31 -13.034 -6.611 -6.354 1.00 0.00 C ATOM 475 CD GLU A 31 -12.293 -6.905 -7.643 1.00 0.00 C ATOM 476 OE1 GLU A 31 -12.389 -6.088 -8.582 1.00 0.00 O ATOM 477 OE2 GLU A 31 -11.617 -7.953 -7.714 1.00 0.00 O ATOM 0 H GLU A 31 -12.457 -6.567 -3.269 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.566 -6.712 -5.420 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.074 -5.141 -4.801 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -12.082 -4.703 -6.178 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.106 -7.525 -5.764 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -14.053 -6.301 -6.587 1.00 0.00 H new ATOM 484 N LEU A 32 -10.671 -3.956 -3.583 1.00 0.00 N ATOM 485 CA LEU A 32 -9.901 -2.780 -3.192 1.00 0.00 C ATOM 486 C LEU A 32 -8.625 -3.184 -2.459 1.00 0.00 C ATOM 487 O LEU A 32 -7.519 -2.952 -2.944 1.00 0.00 O ATOM 488 CB LEU A 32 -10.745 -1.865 -2.304 1.00 0.00 C ATOM 489 CG LEU A 32 -11.541 -0.777 -3.025 1.00 0.00 C ATOM 490 CD1 LEU A 32 -12.412 -1.386 -4.113 1.00 0.00 C ATOM 491 CD2 LEU A 32 -12.391 0.007 -2.036 1.00 0.00 C ATOM 0 H LEU A 32 -11.580 -4.036 -3.126 1.00 0.00 H new ATOM 0 HA LEU A 32 -9.623 -2.241 -4.097 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -11.443 -2.483 -1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -10.086 -1.386 -1.580 1.00 0.00 H new ATOM 0 HG LEU A 32 -10.837 -0.089 -3.493 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -12.971 -0.597 -4.616 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -11.782 -1.902 -4.837 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -13.108 -2.096 -3.667 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -12.950 0.777 -2.567 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -13.087 -0.669 -1.538 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -11.746 0.475 -1.293 1.00 0.00 H new ATOM 503 N GLY A 33 -8.789 -3.791 -1.287 1.00 0.00 N ATOM 504 CA GLY A 33 -7.643 -4.220 -0.507 1.00 0.00 C ATOM 505 C GLY A 33 -6.533 -4.786 -1.371 1.00 0.00 C ATOM 506 O GLY A 33 -5.356 -4.507 -1.142 1.00 0.00 O ATOM 0 H GLY A 33 -9.695 -3.993 -0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.259 -3.375 0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.959 -4.975 0.213 1.00 0.00 H new ATOM 510 N SER A 34 -6.907 -5.584 -2.365 1.00 0.00 N ATOM 511 CA SER A 34 -5.934 -6.195 -3.262 1.00 0.00 C ATOM 512 C SER A 34 -4.807 -5.219 -3.588 1.00 0.00 C ATOM 513 O SER A 34 -5.004 -4.004 -3.588 1.00 0.00 O ATOM 514 CB SER A 34 -6.616 -6.654 -4.553 1.00 0.00 C ATOM 515 OG SER A 34 -6.705 -5.593 -5.488 1.00 0.00 O ATOM 0 H SER A 34 -7.877 -5.823 -2.570 1.00 0.00 H new ATOM 0 HA SER A 34 -5.506 -7.061 -2.758 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.056 -7.481 -4.989 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.614 -7.029 -4.327 1.00 0.00 H new ATOM 0 HG SER A 34 -7.645 -5.343 -5.610 1.00 0.00 H new ATOM 521 N CYS A 35 -3.626 -5.761 -3.866 1.00 0.00 N ATOM 522 CA CYS A 35 -2.466 -4.940 -4.193 1.00 0.00 C ATOM 523 C CYS A 35 -1.869 -5.353 -5.536 1.00 0.00 C ATOM 524 O CYS A 35 -2.354 -6.281 -6.183 1.00 0.00 O ATOM 525 CB CYS A 35 -1.408 -5.055 -3.095 1.00 0.00 C ATOM 526 SG CYS A 35 -0.357 -3.577 -2.917 1.00 0.00 S ATOM 0 H CYS A 35 -3.447 -6.765 -3.871 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.794 -3.903 -4.264 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.905 -5.250 -2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.773 -5.916 -3.306 1.00 0.00 H new ATOM 531 N ARG A 36 -0.814 -4.657 -5.946 1.00 0.00 N ATOM 532 CA ARG A 36 -0.151 -4.950 -7.211 1.00 0.00 C ATOM 533 C ARG A 36 0.933 -6.008 -7.025 1.00 0.00 C ATOM 534 O ARG A 36 1.175 -6.828 -7.912 1.00 0.00 O ATOM 535 CB ARG A 36 0.460 -3.677 -7.798 1.00 0.00 C ATOM 536 CG ARG A 36 -0.430 -2.453 -7.657 1.00 0.00 C ATOM 537 CD ARG A 36 -0.057 -1.374 -8.662 1.00 0.00 C ATOM 538 NE ARG A 36 -0.591 -1.656 -9.992 1.00 0.00 N ATOM 539 CZ ARG A 36 -1.889 -1.675 -10.273 1.00 0.00 C ATOM 540 NH1 ARG A 36 -2.781 -1.429 -9.323 1.00 0.00 N ATOM 541 NH2 ARG A 36 -2.298 -1.939 -11.507 1.00 0.00 N ATOM 0 H ARG A 36 -0.400 -3.887 -5.421 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.899 -5.338 -7.902 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.413 -3.481 -7.306 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.674 -3.840 -8.854 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.472 -2.741 -7.800 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.345 -2.055 -6.646 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.434 -0.411 -8.317 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.028 -1.290 -8.718 1.00 0.00 H new ATOM 0 HE ARG A 36 0.069 -1.849 -10.746 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.471 -1.224 -8.373 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.777 -1.444 -9.542 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.615 -2.128 -12.241 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.295 -1.953 -11.722 1.00 0.00 H new ATOM 555 N CYS A 37 1.582 -5.985 -5.866 1.00 0.00 N ATOM 556 CA CYS A 37 2.640 -6.940 -5.562 1.00 0.00 C ATOM 557 C CYS A 37 2.159 -8.372 -5.779 1.00 0.00 C ATOM 558 O CYS A 37 2.868 -9.196 -6.356 1.00 0.00 O ATOM 559 CB CYS A 37 3.117 -6.764 -4.119 1.00 0.00 C ATOM 560 SG CYS A 37 1.775 -6.764 -2.888 1.00 0.00 S ATOM 0 H CYS A 37 1.393 -5.314 -5.121 1.00 0.00 H new ATOM 0 HA CYS A 37 3.473 -6.748 -6.238 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.816 -7.565 -3.878 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.667 -5.826 -4.041 1.00 0.00 H new ATOM 565 N GLY A 38 0.948 -8.661 -5.311 1.00 0.00 N ATOM 566 CA GLY A 38 0.393 -9.993 -5.464 1.00 0.00 C ATOM 567 C GLY A 38 -0.232 -10.511 -4.183 1.00 0.00 C ATOM 568 O GLY A 38 -0.324 -11.720 -3.974 1.00 0.00 O ATOM 0 H GLY A 38 0.342 -7.997 -4.829 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.359 -9.982 -6.253 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.180 -10.677 -5.783 1.00 0.00 H new ATOM 572 N TYR A 39 -0.660 -9.593 -3.323 1.00 0.00 N ATOM 573 CA TYR A 39 -1.275 -9.964 -2.054 1.00 0.00 C ATOM 574 C TYR A 39 -2.487 -9.085 -1.759 1.00 0.00 C ATOM 575 O TYR A 39 -2.550 -7.931 -2.182 1.00 0.00 O ATOM 576 CB TYR A 39 -0.258 -9.847 -0.917 1.00 0.00 C ATOM 577 CG TYR A 39 0.870 -10.850 -1.008 1.00 0.00 C ATOM 578 CD1 TYR A 39 1.863 -10.724 -1.971 1.00 0.00 C ATOM 579 CD2 TYR A 39 0.942 -11.925 -0.129 1.00 0.00 C ATOM 580 CE1 TYR A 39 2.894 -11.639 -2.057 1.00 0.00 C ATOM 581 CE2 TYR A 39 1.970 -12.844 -0.208 1.00 0.00 C ATOM 582 CZ TYR A 39 2.944 -12.697 -1.174 1.00 0.00 C ATOM 583 OH TYR A 39 3.970 -13.610 -1.256 1.00 0.00 O ATOM 0 H TYR A 39 -0.592 -8.588 -3.481 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.609 -10.999 -2.130 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.161 -8.841 -0.918 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.773 -9.977 0.035 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.828 -9.897 -2.664 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.181 -12.043 0.628 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.658 -11.526 -2.812 1.00 0.00 H new ATOM 0 HE2 TYR A 39 2.011 -13.673 0.483 1.00 0.00 H new ATOM 0 HH TYR A 39 3.858 -14.292 -0.561 1.00 0.00 H new ATOM 593 N VAL A 40 -3.448 -9.641 -1.028 1.00 0.00 N ATOM 594 CA VAL A 40 -4.659 -8.909 -0.674 1.00 0.00 C ATOM 595 C VAL A 40 -4.707 -8.618 0.822 1.00 0.00 C ATOM 596 O VAL A 40 -4.568 -9.521 1.646 1.00 0.00 O ATOM 597 CB VAL A 40 -5.924 -9.691 -1.074 1.00 0.00 C ATOM 598 CG1 VAL A 40 -7.171 -8.864 -0.800 1.00 0.00 C ATOM 599 CG2 VAL A 40 -5.857 -10.100 -2.538 1.00 0.00 C ATOM 0 H VAL A 40 -3.412 -10.595 -0.670 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.633 -7.968 -1.224 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.977 -10.597 -0.470 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -8.055 -9.432 -1.089 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -7.224 -8.626 0.262 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -7.129 -7.940 -1.377 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -6.759 -10.652 -2.803 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -5.780 -9.209 -3.161 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.984 -10.733 -2.699 1.00 0.00 H new ATOM 609 N PHE A 41 -4.905 -7.349 1.166 1.00 0.00 N ATOM 610 CA PHE A 41 -4.971 -6.937 2.563 1.00 0.00 C ATOM 611 C PHE A 41 -6.279 -6.208 2.854 1.00 0.00 C ATOM 612 O PHE A 41 -7.072 -5.946 1.949 1.00 0.00 O ATOM 613 CB PHE A 41 -3.784 -6.035 2.907 1.00 0.00 C ATOM 614 CG PHE A 41 -2.498 -6.463 2.260 1.00 0.00 C ATOM 615 CD1 PHE A 41 -2.203 -6.088 0.959 1.00 0.00 C ATOM 616 CD2 PHE A 41 -1.584 -7.242 2.952 1.00 0.00 C ATOM 617 CE1 PHE A 41 -1.021 -6.480 0.360 1.00 0.00 C ATOM 618 CE2 PHE A 41 -0.399 -7.636 2.358 1.00 0.00 C ATOM 619 CZ PHE A 41 -0.118 -7.256 1.060 1.00 0.00 C ATOM 0 H PHE A 41 -5.022 -6.589 0.496 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.929 -7.833 3.182 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -4.013 -5.014 2.601 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.650 -6.021 3.989 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.906 -5.482 0.406 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.800 -7.545 3.966 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -0.804 -6.180 -0.654 1.00 0.00 H new ATOM 0 HE2 PHE A 41 0.306 -8.241 2.909 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.806 -7.565 0.594 1.00 0.00 H new ATOM 629 N CYS A 42 -6.499 -5.884 4.124 1.00 0.00 N ATOM 630 CA CYS A 42 -7.711 -5.186 4.536 1.00 0.00 C ATOM 631 C CYS A 42 -7.573 -3.682 4.319 1.00 0.00 C ATOM 632 O CYS A 42 -6.520 -3.199 3.905 1.00 0.00 O ATOM 633 CB CYS A 42 -8.014 -5.475 6.008 1.00 0.00 C ATOM 634 SG CYS A 42 -6.712 -4.925 7.157 1.00 0.00 S ATOM 0 H CYS A 42 -5.854 -6.094 4.886 1.00 0.00 H new ATOM 0 HA CYS A 42 -8.536 -5.549 3.923 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -8.951 -4.988 6.277 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.165 -6.547 6.133 1.00 0.00 H new ATOM 639 N MET A 43 -8.644 -2.949 4.603 1.00 0.00 N ATOM 640 CA MET A 43 -8.643 -1.499 4.440 1.00 0.00 C ATOM 641 C MET A 43 -7.631 -0.848 5.377 1.00 0.00 C ATOM 642 O MET A 43 -7.388 0.357 5.305 1.00 0.00 O ATOM 643 CB MET A 43 -10.039 -0.933 4.706 1.00 0.00 C ATOM 644 CG MET A 43 -10.333 0.344 3.936 1.00 0.00 C ATOM 645 SD MET A 43 -9.771 1.822 4.803 1.00 0.00 S ATOM 646 CE MET A 43 -10.645 1.656 6.357 1.00 0.00 C ATOM 0 H MET A 43 -9.524 -3.334 4.947 1.00 0.00 H new ATOM 0 HA MET A 43 -8.358 -1.274 3.412 1.00 0.00 H new ATOM 0 HB2 MET A 43 -10.783 -1.685 4.444 1.00 0.00 H new ATOM 0 HB3 MET A 43 -10.146 -0.737 5.773 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.851 0.294 2.960 1.00 0.00 H new ATOM 0 HG3 MET A 43 -11.406 0.418 3.758 1.00 0.00 H new ATOM 0 HE1 MET A 43 -11.038 2.627 6.659 1.00 0.00 H new ATOM 0 HE2 MET A 43 -11.469 0.952 6.238 1.00 0.00 H new ATOM 0 HE3 MET A 43 -9.961 1.288 7.122 1.00 0.00 H new ATOM 656 N LEU A 44 -7.043 -1.652 6.257 1.00 0.00 N ATOM 657 CA LEU A 44 -6.057 -1.154 7.209 1.00 0.00 C ATOM 658 C LEU A 44 -4.643 -1.521 6.771 1.00 0.00 C ATOM 659 O LEU A 44 -3.675 -0.855 7.140 1.00 0.00 O ATOM 660 CB LEU A 44 -6.334 -1.720 8.603 1.00 0.00 C ATOM 661 CG LEU A 44 -7.755 -1.532 9.134 1.00 0.00 C ATOM 662 CD1 LEU A 44 -7.989 -2.406 10.356 1.00 0.00 C ATOM 663 CD2 LEU A 44 -8.012 -0.069 9.465 1.00 0.00 C ATOM 0 H LEU A 44 -7.232 -2.652 6.331 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.137 -0.067 7.242 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -6.110 -2.787 8.591 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.641 -1.257 9.305 1.00 0.00 H new ATOM 0 HG LEU A 44 -8.455 -1.836 8.356 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.006 -2.258 10.720 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.848 -3.453 10.087 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.281 -2.134 11.139 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.028 0.046 9.842 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -7.304 0.262 10.225 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -7.888 0.535 8.566 1.00 0.00 H new ATOM 675 N HIS A 45 -4.531 -2.582 5.979 1.00 0.00 N ATOM 676 CA HIS A 45 -3.235 -3.036 5.487 1.00 0.00 C ATOM 677 C HIS A 45 -3.211 -3.062 3.962 1.00 0.00 C ATOM 678 O HIS A 45 -2.343 -3.690 3.355 1.00 0.00 O ATOM 679 CB HIS A 45 -2.915 -4.426 6.038 1.00 0.00 C ATOM 680 CG HIS A 45 -2.700 -4.448 7.520 1.00 0.00 C ATOM 681 ND1 HIS A 45 -3.179 -5.453 8.334 1.00 0.00 N ATOM 682 CD2 HIS A 45 -2.052 -3.582 8.334 1.00 0.00 C ATOM 683 CE1 HIS A 45 -2.836 -5.203 9.586 1.00 0.00 C ATOM 684 NE2 HIS A 45 -2.152 -4.073 9.612 1.00 0.00 N ATOM 0 H HIS A 45 -5.322 -3.144 5.664 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.477 -2.333 5.832 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -3.731 -5.104 5.787 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.021 -4.807 5.544 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.550 -2.674 8.034 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.074 -5.818 10.442 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -1.761 -3.636 10.447 1.00 0.00 H new ATOM 692 N ARG A 46 -4.171 -2.378 3.348 1.00 0.00 N ATOM 693 CA ARG A 46 -4.261 -2.325 1.894 1.00 0.00 C ATOM 694 C ARG A 46 -3.138 -1.472 1.310 1.00 0.00 C ATOM 695 O ARG A 46 -2.621 -1.762 0.231 1.00 0.00 O ATOM 696 CB ARG A 46 -5.618 -1.763 1.466 1.00 0.00 C ATOM 697 CG ARG A 46 -5.951 -0.423 2.103 1.00 0.00 C ATOM 698 CD ARG A 46 -6.858 0.408 1.209 1.00 0.00 C ATOM 699 NE ARG A 46 -6.668 1.841 1.419 1.00 0.00 N ATOM 700 CZ ARG A 46 -6.976 2.763 0.514 1.00 0.00 C ATOM 701 NH1 ARG A 46 -7.485 2.404 -0.657 1.00 0.00 N ATOM 702 NH2 ARG A 46 -6.774 4.048 0.778 1.00 0.00 N ATOM 0 H ARG A 46 -4.897 -1.853 3.835 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.159 -3.341 1.512 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.631 -1.653 0.382 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.397 -2.481 1.723 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.437 -0.587 3.065 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -5.030 0.126 2.300 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.660 0.165 0.165 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.898 0.147 1.405 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.278 2.150 2.309 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.641 1.418 -0.864 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -7.721 3.114 -1.350 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.382 4.328 1.677 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -7.011 4.755 0.082 1.00 0.00 H new ATOM 716 N LEU A 47 -2.767 -0.419 2.030 1.00 0.00 N ATOM 717 CA LEU A 47 -1.705 0.477 1.584 1.00 0.00 C ATOM 718 C LEU A 47 -0.374 -0.261 1.488 1.00 0.00 C ATOM 719 O LEU A 47 -0.124 -1.235 2.198 1.00 0.00 O ATOM 720 CB LEU A 47 -1.576 1.663 2.542 1.00 0.00 C ATOM 721 CG LEU A 47 -2.781 2.602 2.614 1.00 0.00 C ATOM 722 CD1 LEU A 47 -2.877 3.242 3.990 1.00 0.00 C ATOM 723 CD2 LEU A 47 -2.692 3.668 1.532 1.00 0.00 C ATOM 0 H LEU A 47 -3.185 -0.165 2.925 1.00 0.00 H new ATOM 0 HA LEU A 47 -1.967 0.846 0.592 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.381 1.277 3.543 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.703 2.247 2.250 1.00 0.00 H new ATOM 0 HG LEU A 47 -3.685 2.016 2.445 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.740 3.907 4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -2.989 2.465 4.746 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.971 3.814 4.189 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -3.558 4.327 1.598 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.781 4.251 1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -2.673 3.191 0.552 1.00 0.00 H new ATOM 735 N PRO A 48 0.503 0.214 0.591 1.00 0.00 N ATOM 736 CA PRO A 48 1.825 -0.384 0.383 1.00 0.00 C ATOM 737 C PRO A 48 2.759 -0.152 1.565 1.00 0.00 C ATOM 738 O PRO A 48 3.370 -1.088 2.079 1.00 0.00 O ATOM 739 CB PRO A 48 2.348 0.336 -0.862 1.00 0.00 C ATOM 740 CG PRO A 48 1.630 1.641 -0.874 1.00 0.00 C ATOM 741 CD PRO A 48 0.271 1.372 -0.289 1.00 0.00 C ATOM 0 HA PRO A 48 1.770 -1.467 0.274 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.428 0.478 -0.813 1.00 0.00 H new ATOM 0 HB3 PRO A 48 2.143 -0.237 -1.766 1.00 0.00 H new ATOM 0 HG2 PRO A 48 2.167 2.387 -0.288 1.00 0.00 H new ATOM 0 HG3 PRO A 48 1.548 2.032 -1.888 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -0.104 2.231 0.267 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -0.463 1.148 -1.063 1.00 0.00 H new ATOM 749 N GLU A 49 2.865 1.103 1.993 1.00 0.00 N ATOM 750 CA GLU A 49 3.726 1.457 3.115 1.00 0.00 C ATOM 751 C GLU A 49 3.373 0.636 4.352 1.00 0.00 C ATOM 752 O GLU A 49 4.215 0.411 5.220 1.00 0.00 O ATOM 753 CB GLU A 49 3.604 2.950 3.429 1.00 0.00 C ATOM 754 CG GLU A 49 2.186 3.390 3.750 1.00 0.00 C ATOM 755 CD GLU A 49 2.119 4.817 4.261 1.00 0.00 C ATOM 756 OE1 GLU A 49 2.743 5.104 5.303 1.00 0.00 O ATOM 757 OE2 GLU A 49 1.443 5.646 3.616 1.00 0.00 O ATOM 0 H GLU A 49 2.365 1.890 1.580 1.00 0.00 H new ATOM 0 HA GLU A 49 4.755 1.235 2.834 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.250 3.189 4.274 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.969 3.523 2.577 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.570 3.299 2.855 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.762 2.720 4.498 1.00 0.00 H new ATOM 764 N GLN A 50 2.122 0.192 4.423 1.00 0.00 N ATOM 765 CA GLN A 50 1.657 -0.603 5.554 1.00 0.00 C ATOM 766 C GLN A 50 2.323 -1.974 5.565 1.00 0.00 C ATOM 767 O GLN A 50 2.734 -2.467 6.616 1.00 0.00 O ATOM 768 CB GLN A 50 0.136 -0.762 5.501 1.00 0.00 C ATOM 769 CG GLN A 50 -0.621 0.489 5.917 1.00 0.00 C ATOM 770 CD GLN A 50 -0.419 0.835 7.379 1.00 0.00 C ATOM 771 OE1 GLN A 50 -0.649 0.007 8.262 1.00 0.00 O ATOM 772 NE2 GLN A 50 0.012 2.062 7.644 1.00 0.00 N ATOM 0 H GLN A 50 1.413 0.369 3.712 1.00 0.00 H new ATOM 0 HA GLN A 50 1.929 -0.080 6.471 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.157 -1.034 4.487 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.158 -1.587 6.150 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.296 1.327 5.301 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.684 0.346 5.725 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.190 2.716 6.882 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.165 2.351 8.610 1.00 0.00 H new ATOM 781 N HIS A 51 2.427 -2.586 4.390 1.00 0.00 N ATOM 782 CA HIS A 51 3.045 -3.902 4.265 1.00 0.00 C ATOM 783 C HIS A 51 4.368 -3.812 3.511 1.00 0.00 C ATOM 784 O HIS A 51 4.739 -4.728 2.777 1.00 0.00 O ATOM 785 CB HIS A 51 2.100 -4.866 3.547 1.00 0.00 C ATOM 786 CG HIS A 51 1.745 -4.434 2.158 1.00 0.00 C ATOM 787 ND1 HIS A 51 0.588 -3.748 1.855 1.00 0.00 N ATOM 788 CD2 HIS A 51 2.404 -4.593 0.986 1.00 0.00 C ATOM 789 CE1 HIS A 51 0.550 -3.504 0.557 1.00 0.00 C ATOM 790 NE2 HIS A 51 1.640 -4.006 0.007 1.00 0.00 N ATOM 0 H HIS A 51 2.092 -2.192 3.511 1.00 0.00 H new ATOM 0 HA HIS A 51 3.244 -4.279 5.268 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.563 -5.852 3.505 1.00 0.00 H new ATOM 0 HB3 HIS A 51 1.186 -4.968 4.132 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -0.127 -3.472 2.528 1.00 0.00 H new ATOM 0 HD2 HIS A 51 3.353 -5.089 0.847 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -0.239 -2.983 0.035 1.00 0.00 H new ATOM 798 N ASP A 52 5.074 -2.702 3.695 1.00 0.00 N ATOM 799 CA ASP A 52 6.356 -2.492 3.033 1.00 0.00 C ATOM 800 C ASP A 52 6.356 -3.115 1.640 1.00 0.00 C ATOM 801 O ASP A 52 7.295 -3.817 1.262 1.00 0.00 O ATOM 802 CB ASP A 52 7.490 -3.085 3.870 1.00 0.00 C ATOM 803 CG ASP A 52 8.005 -2.116 4.917 1.00 0.00 C ATOM 804 OD1 ASP A 52 8.101 -0.909 4.612 1.00 0.00 O ATOM 805 OD2 ASP A 52 8.311 -2.565 6.041 1.00 0.00 O ATOM 0 H ASP A 52 4.780 -1.933 4.298 1.00 0.00 H new ATOM 0 HA ASP A 52 6.513 -1.418 2.932 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.139 -3.993 4.361 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.310 -3.375 3.213 1.00 0.00 H new ATOM 810 N CYS A 53 5.297 -2.855 0.881 1.00 0.00 N ATOM 811 CA CYS A 53 5.173 -3.390 -0.469 1.00 0.00 C ATOM 812 C CYS A 53 6.524 -3.396 -1.178 1.00 0.00 C ATOM 813 O CYS A 53 7.312 -2.458 -1.046 1.00 0.00 O ATOM 814 CB CYS A 53 4.165 -2.569 -1.275 1.00 0.00 C ATOM 815 SG CYS A 53 3.635 -3.360 -2.829 1.00 0.00 S ATOM 0 H CYS A 53 4.512 -2.276 1.179 1.00 0.00 H new ATOM 0 HA CYS A 53 4.817 -4.418 -0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.287 -2.383 -0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.604 -1.598 -1.505 1.00 0.00 H new ATOM 820 N THR A 54 6.786 -4.458 -1.933 1.00 0.00 N ATOM 821 CA THR A 54 8.041 -4.587 -2.663 1.00 0.00 C ATOM 822 C THR A 54 7.941 -3.953 -4.046 1.00 0.00 C ATOM 823 O THR A 54 8.953 -3.626 -4.664 1.00 0.00 O ATOM 824 CB THR A 54 8.453 -6.063 -2.816 1.00 0.00 C ATOM 825 OG1 THR A 54 9.710 -6.153 -3.496 1.00 0.00 O ATOM 826 CG2 THR A 54 7.397 -6.843 -3.585 1.00 0.00 C ATOM 0 H THR A 54 6.145 -5.242 -2.055 1.00 0.00 H new ATOM 0 HA THR A 54 8.800 -4.064 -2.081 1.00 0.00 H new ATOM 0 HB THR A 54 8.548 -6.496 -1.820 1.00 0.00 H new ATOM 0 HG1 THR A 54 9.966 -7.095 -3.588 1.00 0.00 H new ATOM 0 HG21 THR A 54 7.710 -7.883 -3.680 1.00 0.00 H new ATOM 0 HG22 THR A 54 6.449 -6.797 -3.049 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.274 -6.409 -4.577 1.00 0.00 H new ATOM 834 N PHE A 55 6.713 -3.783 -4.525 1.00 0.00 N ATOM 835 CA PHE A 55 6.481 -3.188 -5.836 1.00 0.00 C ATOM 836 C PHE A 55 6.954 -1.738 -5.867 1.00 0.00 C ATOM 837 O PHE A 55 7.054 -1.083 -4.829 1.00 0.00 O ATOM 838 CB PHE A 55 4.995 -3.259 -6.196 1.00 0.00 C ATOM 839 CG PHE A 55 4.732 -3.196 -7.673 1.00 0.00 C ATOM 840 CD1 PHE A 55 4.977 -4.295 -8.481 1.00 0.00 C ATOM 841 CD2 PHE A 55 4.240 -2.039 -8.255 1.00 0.00 C ATOM 842 CE1 PHE A 55 4.737 -4.240 -9.841 1.00 0.00 C ATOM 843 CE2 PHE A 55 3.997 -1.978 -9.614 1.00 0.00 C ATOM 844 CZ PHE A 55 4.245 -3.081 -10.408 1.00 0.00 C ATOM 0 H PHE A 55 5.864 -4.049 -4.026 1.00 0.00 H new ATOM 0 HA PHE A 55 7.054 -3.754 -6.571 1.00 0.00 H new ATOM 0 HB2 PHE A 55 4.577 -4.185 -5.800 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.471 -2.438 -5.707 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.360 -5.205 -8.043 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.044 -1.174 -7.639 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.934 -5.103 -10.460 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.614 -1.069 -10.055 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.054 -3.037 -11.470 1.00 0.00 H new ATOM 854 N ASP A 56 7.246 -1.242 -7.065 1.00 0.00 N ATOM 855 CA ASP A 56 7.709 0.130 -7.233 1.00 0.00 C ATOM 856 C ASP A 56 6.640 0.986 -7.906 1.00 0.00 C ATOM 857 O ASP A 56 6.429 0.895 -9.116 1.00 0.00 O ATOM 858 CB ASP A 56 8.997 0.159 -8.057 1.00 0.00 C ATOM 859 CG ASP A 56 8.946 -0.782 -9.244 1.00 0.00 C ATOM 860 OD1 ASP A 56 7.828 -1.138 -9.671 1.00 0.00 O ATOM 861 OD2 ASP A 56 10.024 -1.163 -9.746 1.00 0.00 O ATOM 0 H ASP A 56 7.170 -1.770 -7.934 1.00 0.00 H new ATOM 0 HA ASP A 56 7.910 0.543 -6.245 1.00 0.00 H new ATOM 0 HB2 ASP A 56 9.176 1.175 -8.410 1.00 0.00 H new ATOM 0 HB3 ASP A 56 9.839 -0.110 -7.419 1.00 0.00 H new ATOM 866 N HIS A 57 5.968 1.815 -7.115 1.00 0.00 N ATOM 867 CA HIS A 57 4.920 2.687 -7.634 1.00 0.00 C ATOM 868 C HIS A 57 5.510 3.767 -8.537 1.00 0.00 C ATOM 869 O HIS A 57 6.373 4.536 -8.117 1.00 0.00 O ATOM 870 CB HIS A 57 4.148 3.333 -6.484 1.00 0.00 C ATOM 871 CG HIS A 57 3.492 2.343 -5.572 1.00 0.00 C ATOM 872 ND1 HIS A 57 2.282 1.744 -5.856 1.00 0.00 N ATOM 873 CD2 HIS A 57 3.884 1.846 -4.376 1.00 0.00 C ATOM 874 CE1 HIS A 57 1.959 0.923 -4.873 1.00 0.00 C ATOM 875 NE2 HIS A 57 2.915 0.966 -3.962 1.00 0.00 N ATOM 0 H HIS A 57 6.130 1.902 -6.112 1.00 0.00 H new ATOM 0 HA HIS A 57 4.235 2.079 -8.224 1.00 0.00 H new ATOM 0 HB2 HIS A 57 4.830 3.953 -5.903 1.00 0.00 H new ATOM 0 HB3 HIS A 57 3.387 3.996 -6.895 1.00 0.00 H new ATOM 0 HD1 HIS A 57 1.724 1.909 -6.694 1.00 0.00 H new ATOM 0 HD2 HIS A 57 4.791 2.095 -3.845 1.00 0.00 H new ATOM 0 HE1 HIS A 57 1.065 0.319 -4.822 1.00 0.00 H new ATOM 883 N MET A 58 5.037 3.817 -9.778 1.00 0.00 N ATOM 884 CA MET A 58 5.518 4.802 -10.739 1.00 0.00 C ATOM 885 C MET A 58 4.893 6.169 -10.475 1.00 0.00 C ATOM 886 O MET A 58 3.983 6.298 -9.657 1.00 0.00 O ATOM 887 CB MET A 58 5.201 4.351 -12.166 1.00 0.00 C ATOM 888 CG MET A 58 3.717 4.156 -12.427 1.00 0.00 C ATOM 889 SD MET A 58 3.316 4.138 -14.185 1.00 0.00 S ATOM 890 CE MET A 58 1.996 5.346 -14.244 1.00 0.00 C ATOM 0 H MET A 58 4.322 3.187 -10.141 1.00 0.00 H new ATOM 0 HA MET A 58 6.599 4.887 -10.624 1.00 0.00 H new ATOM 0 HB2 MET A 58 5.591 5.090 -12.867 1.00 0.00 H new ATOM 0 HB3 MET A 58 5.723 3.415 -12.367 1.00 0.00 H new ATOM 0 HG2 MET A 58 3.393 3.219 -11.975 1.00 0.00 H new ATOM 0 HG3 MET A 58 3.158 4.955 -11.939 1.00 0.00 H new ATOM 0 HE1 MET A 58 1.641 5.447 -15.270 1.00 0.00 H new ATOM 0 HE2 MET A 58 1.175 5.019 -13.606 1.00 0.00 H new ATOM 0 HE3 MET A 58 2.367 6.308 -13.892 1.00 0.00 H new ATOM 900 N GLY A 59 5.388 7.186 -11.174 1.00 0.00 N ATOM 901 CA GLY A 59 4.866 8.529 -11.000 1.00 0.00 C ATOM 902 C GLY A 59 5.609 9.306 -9.931 1.00 0.00 C ATOM 903 O GLY A 59 5.880 10.496 -10.094 1.00 0.00 O ATOM 0 H GLY A 59 6.141 7.104 -11.857 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.931 9.066 -11.946 1.00 0.00 H new ATOM 0 HA3 GLY A 59 3.810 8.474 -10.737 1.00 0.00 H new ATOM 907 N ARG A 60 5.939 8.632 -8.834 1.00 0.00 N ATOM 908 CA ARG A 60 6.652 9.268 -7.733 1.00 0.00 C ATOM 909 C ARG A 60 8.126 9.460 -8.079 1.00 0.00 C ATOM 910 O ARG A 60 8.954 8.588 -7.818 1.00 0.00 O ATOM 911 CB ARG A 60 6.521 8.429 -6.460 1.00 0.00 C ATOM 912 CG ARG A 60 5.155 8.533 -5.800 1.00 0.00 C ATOM 913 CD ARG A 60 4.956 9.889 -5.143 1.00 0.00 C ATOM 914 NE ARG A 60 3.974 9.835 -4.063 1.00 0.00 N ATOM 915 CZ ARG A 60 2.661 9.804 -4.265 1.00 0.00 C ATOM 916 NH1 ARG A 60 2.176 9.822 -5.499 1.00 0.00 N ATOM 917 NH2 ARG A 60 1.830 9.755 -3.231 1.00 0.00 N ATOM 0 H ARG A 60 5.724 7.646 -8.684 1.00 0.00 H new ATOM 0 HA ARG A 60 6.206 10.248 -7.562 1.00 0.00 H new ATOM 0 HB2 ARG A 60 6.720 7.385 -6.701 1.00 0.00 H new ATOM 0 HB3 ARG A 60 7.284 8.743 -5.748 1.00 0.00 H new ATOM 0 HG2 ARG A 60 4.376 8.371 -6.545 1.00 0.00 H new ATOM 0 HG3 ARG A 60 5.050 7.746 -5.053 1.00 0.00 H new ATOM 0 HD2 ARG A 60 5.908 10.244 -4.750 1.00 0.00 H new ATOM 0 HD3 ARG A 60 4.631 10.611 -5.892 1.00 0.00 H new ATOM 0 HE ARG A 60 4.315 9.820 -3.102 1.00 0.00 H new ATOM 0 HH11 ARG A 60 2.811 9.860 -6.296 1.00 0.00 H new ATOM 0 HH12 ARG A 60 1.168 9.798 -5.651 1.00 0.00 H new ATOM 0 HH21 ARG A 60 2.199 9.741 -2.280 1.00 0.00 H new ATOM 0 HH22 ARG A 60 0.822 9.731 -3.387 1.00 0.00 H new ATOM 931 N GLY A 61 8.446 10.608 -8.668 1.00 0.00 N ATOM 932 CA GLY A 61 9.819 10.893 -9.041 1.00 0.00 C ATOM 933 C GLY A 61 10.362 12.129 -8.352 1.00 0.00 C ATOM 934 O GLY A 61 11.431 12.090 -7.744 1.00 0.00 O ATOM 0 H GLY A 61 7.779 11.346 -8.894 1.00 0.00 H new ATOM 0 HA2 GLY A 61 10.445 10.037 -8.791 1.00 0.00 H new ATOM 0 HA3 GLY A 61 9.879 11.027 -10.121 1.00 0.00 H new ATOM 938 N SER A 62 9.624 13.231 -8.448 1.00 0.00 N ATOM 939 CA SER A 62 10.040 14.486 -7.833 1.00 0.00 C ATOM 940 C SER A 62 9.374 14.672 -6.474 1.00 0.00 C ATOM 941 O SER A 62 8.332 14.082 -6.194 1.00 0.00 O ATOM 942 CB SER A 62 9.698 15.664 -8.747 1.00 0.00 C ATOM 943 OG SER A 62 10.029 16.898 -8.134 1.00 0.00 O ATOM 0 H SER A 62 8.735 13.280 -8.946 1.00 0.00 H new ATOM 0 HA SER A 62 11.120 14.450 -7.687 1.00 0.00 H new ATOM 0 HB2 SER A 62 10.238 15.566 -9.689 1.00 0.00 H new ATOM 0 HB3 SER A 62 8.635 15.647 -8.985 1.00 0.00 H new ATOM 0 HG SER A 62 9.802 17.635 -8.739 1.00 0.00 H new ATOM 949 N GLY A 63 9.985 15.499 -5.630 1.00 0.00 N ATOM 950 CA GLY A 63 9.438 15.749 -4.310 1.00 0.00 C ATOM 951 C GLY A 63 10.507 15.778 -3.235 1.00 0.00 C ATOM 952 O GLY A 63 11.704 15.715 -3.518 1.00 0.00 O ATOM 0 H GLY A 63 10.849 16.000 -5.838 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.906 16.700 -4.315 1.00 0.00 H new ATOM 0 HA3 GLY A 63 8.707 14.976 -4.071 1.00 0.00 H new ATOM 956 N PRO A 64 10.077 15.878 -1.969 1.00 0.00 N ATOM 957 CA PRO A 64 10.990 15.919 -0.823 1.00 0.00 C ATOM 958 C PRO A 64 11.683 14.581 -0.586 1.00 0.00 C ATOM 959 O PRO A 64 11.216 13.539 -1.046 1.00 0.00 O ATOM 960 CB PRO A 64 10.070 16.261 0.352 1.00 0.00 C ATOM 961 CG PRO A 64 8.725 15.775 -0.067 1.00 0.00 C ATOM 962 CD PRO A 64 8.665 15.958 -1.558 1.00 0.00 C ATOM 0 HA PRO A 64 11.798 16.635 -0.971 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.400 15.772 1.269 1.00 0.00 H new ATOM 0 HB3 PRO A 64 10.060 17.333 0.548 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.586 14.728 0.204 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.935 16.339 0.428 1.00 0.00 H new ATOM 0 HD2 PRO A 64 8.064 15.184 -2.034 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.222 16.917 -1.828 1.00 0.00 H new ATOM 970 N SER A 65 12.799 14.618 0.135 1.00 0.00 N ATOM 971 CA SER A 65 13.557 13.408 0.431 1.00 0.00 C ATOM 972 C SER A 65 13.358 12.983 1.882 1.00 0.00 C ATOM 973 O SER A 65 14.307 12.595 2.563 1.00 0.00 O ATOM 974 CB SER A 65 15.045 13.633 0.153 1.00 0.00 C ATOM 975 OG SER A 65 15.262 14.001 -1.198 1.00 0.00 O ATOM 0 H SER A 65 13.198 15.472 0.525 1.00 0.00 H new ATOM 0 HA SER A 65 13.190 12.611 -0.216 1.00 0.00 H new ATOM 0 HB2 SER A 65 15.427 14.413 0.811 1.00 0.00 H new ATOM 0 HB3 SER A 65 15.602 12.724 0.379 1.00 0.00 H new ATOM 0 HG SER A 65 16.220 14.141 -1.349 1.00 0.00 H new ATOM 981 N SER A 66 12.115 13.058 2.349 1.00 0.00 N ATOM 982 CA SER A 66 11.790 12.684 3.720 1.00 0.00 C ATOM 983 C SER A 66 11.068 11.341 3.761 1.00 0.00 C ATOM 984 O SER A 66 10.356 10.978 2.825 1.00 0.00 O ATOM 985 CB SER A 66 10.923 13.763 4.373 1.00 0.00 C ATOM 986 OG SER A 66 11.069 13.751 5.782 1.00 0.00 O ATOM 0 H SER A 66 11.317 13.374 1.798 1.00 0.00 H new ATOM 0 HA SER A 66 12.723 12.591 4.276 1.00 0.00 H new ATOM 0 HB2 SER A 66 11.201 14.742 3.984 1.00 0.00 H new ATOM 0 HB3 SER A 66 9.877 13.601 4.111 1.00 0.00 H new ATOM 0 HG SER A 66 10.506 14.450 6.175 1.00 0.00 H new ATOM 992 N GLY A 67 11.256 10.608 4.854 1.00 0.00 N ATOM 993 CA GLY A 67 10.617 9.313 4.998 1.00 0.00 C ATOM 994 C GLY A 67 11.374 8.393 5.935 1.00 0.00 C ATOM 995 O GLY A 67 12.030 8.883 6.853 1.00 0.00 O ATOM 0 H GLY A 67 11.839 10.888 5.642 1.00 0.00 H new ATOM 0 HA2 GLY A 67 9.602 9.452 5.371 1.00 0.00 H new ATOM 0 HA3 GLY A 67 10.535 8.841 4.019 1.00 0.00 H new TER 999 GLY A 67 HETATM 1000 ZN ZN A 201 -5.067 -6.535 7.512 1.00 0.00 ZN HETATM 1001 ZN ZN A 401 1.688 -4.506 -2.268 1.00 0.00 ZN