USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 Set 1.1: A 25 THR OG1 : rot 102:sc= 0.378 USER MOD Set 1.2: A 28 SER OG : rot 172:sc= -1.03 USER MOD Single : A 1 ALA N :NH3+ -118:sc= 0.0888 (180deg=0) USER MOD Single : A 2 MET CE :methyl -127:sc= -3.79! (180deg=-7.58!) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.39 USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.135 USER MOD Single : A 12 GLN : amide:sc= -0.442 X(o=-0.44,f=-0.32) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 102:sc= 0.242 USER MOD Single : A 21 THR OG1 : rot 19:sc= -0.729 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -53:sc= 0.943 USER MOD Single : A 30 HIS : no HE2:sc= -8.16! C(o=-8.2!,f=-9.5!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00434 USER MOD Single : A 36 SER OG : rot 17:sc= 0.0469 USER MOD Single : A 41 SER OG : rot 180:sc=0.000539 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.54 K(o=-0.54,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -15.770 -9.870 3.901 1.00 0.00 N ATOM 2 CA ALA A 1 -16.357 -8.925 4.886 1.00 0.00 C ATOM 3 C ALA A 1 -17.080 -7.781 4.182 1.00 0.00 C ATOM 4 O ALA A 1 -17.261 -7.804 2.965 1.00 0.00 O ATOM 5 CB ALA A 1 -15.274 -8.378 5.803 1.00 0.00 C ATOM 0 H1 ALA A 1 -16.202 -10.808 4.020 1.00 0.00 H new ATOM 0 H2 ALA A 1 -15.953 -9.525 2.937 1.00 0.00 H new ATOM 0 H3 ALA A 1 -14.744 -9.939 4.055 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.086 -9.470 5.486 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -15.719 -7.687 6.519 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -14.801 -9.201 6.338 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.525 -7.853 5.209 1.00 0.00 H new ATOM 13 N MET A 2 -17.491 -6.782 4.956 1.00 0.00 N ATOM 14 CA MET A 2 -18.194 -5.629 4.407 1.00 0.00 C ATOM 15 C MET A 2 -17.319 -4.886 3.403 1.00 0.00 C ATOM 16 O MET A 2 -17.537 -4.969 2.194 1.00 0.00 O ATOM 17 CB MET A 2 -18.619 -4.681 5.530 1.00 0.00 C ATOM 18 CG MET A 2 -19.983 -5.005 6.116 1.00 0.00 C ATOM 19 SD MET A 2 -19.996 -6.562 7.027 1.00 0.00 S ATOM 20 CE MET A 2 -20.151 -7.737 5.684 1.00 0.00 C ATOM 0 H MET A 2 -17.349 -6.748 5.966 1.00 0.00 H new ATOM 0 HA MET A 2 -19.083 -5.990 3.890 1.00 0.00 H new ATOM 0 HB2 MET A 2 -17.874 -4.716 6.325 1.00 0.00 H new ATOM 0 HB3 MET A 2 -18.630 -3.660 5.148 1.00 0.00 H new ATOM 0 HG2 MET A 2 -20.290 -4.197 6.780 1.00 0.00 H new ATOM 0 HG3 MET A 2 -20.717 -5.053 5.312 1.00 0.00 H new ATOM 0 HE1 MET A 2 -20.994 -8.400 5.876 1.00 0.00 H new ATOM 0 HE2 MET A 2 -20.316 -7.201 4.749 1.00 0.00 H new ATOM 0 HE3 MET A 2 -19.237 -8.325 5.608 1.00 0.00 H new ATOM 30 N ASP A 3 -16.329 -4.160 3.911 1.00 0.00 N ATOM 31 CA ASP A 3 -15.421 -3.402 3.059 1.00 0.00 C ATOM 32 C ASP A 3 -14.088 -4.126 2.904 1.00 0.00 C ATOM 33 O ASP A 3 -13.796 -4.692 1.851 1.00 0.00 O ATOM 34 CB ASP A 3 -15.191 -2.005 3.638 1.00 0.00 C ATOM 35 CG ASP A 3 -16.207 -0.997 3.137 1.00 0.00 C ATOM 36 OD1 ASP A 3 -15.807 -0.061 2.412 1.00 0.00 O ATOM 37 OD2 ASP A 3 -17.402 -1.143 3.468 1.00 0.00 O ATOM 0 H ASP A 3 -16.135 -4.081 4.909 1.00 0.00 H new ATOM 0 HA ASP A 3 -15.880 -3.309 2.075 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -15.237 -2.053 4.726 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -14.188 -1.667 3.376 1.00 0.00 H new ATOM 42 N CYS A 4 -13.281 -4.105 3.963 1.00 0.00 N ATOM 43 CA CYS A 4 -11.974 -4.760 3.950 1.00 0.00 C ATOM 44 C CYS A 4 -10.987 -4.023 3.044 1.00 0.00 C ATOM 45 O CYS A 4 -9.887 -4.509 2.788 1.00 0.00 O ATOM 46 CB CYS A 4 -12.114 -6.216 3.500 1.00 0.00 C ATOM 47 SG CYS A 4 -11.731 -7.435 4.800 1.00 0.00 S ATOM 0 H CYS A 4 -13.509 -3.641 4.842 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.580 -4.735 4.966 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.133 -6.381 3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.454 -6.388 2.650 1.00 0.00 H new ATOM 52 N THR A 5 -11.382 -2.849 2.563 1.00 0.00 N ATOM 53 CA THR A 5 -10.524 -2.053 1.692 1.00 0.00 C ATOM 54 C THR A 5 -10.169 -2.822 0.423 1.00 0.00 C ATOM 55 O THR A 5 -10.482 -4.006 0.293 1.00 0.00 O ATOM 56 CB THR A 5 -9.248 -1.646 2.431 1.00 0.00 C ATOM 57 OG1 THR A 5 -9.400 -1.816 3.829 1.00 0.00 O ATOM 58 CG2 THR A 5 -8.848 -0.207 2.186 1.00 0.00 C ATOM 0 H THR A 5 -12.290 -2.428 2.761 1.00 0.00 H new ATOM 0 HA THR A 5 -11.073 -1.155 1.407 1.00 0.00 H new ATOM 0 HB THR A 5 -8.468 -2.297 2.037 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.572 -1.552 4.283 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.936 0.016 2.739 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.673 -0.054 1.121 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.647 0.455 2.521 1.00 0.00 H new ATOM 66 N THR A 6 -9.512 -2.140 -0.509 1.00 0.00 N ATOM 67 CA THR A 6 -9.109 -2.753 -1.770 1.00 0.00 C ATOM 68 C THR A 6 -8.298 -1.771 -2.610 1.00 0.00 C ATOM 69 O THR A 6 -8.706 -0.626 -2.807 1.00 0.00 O ATOM 70 CB THR A 6 -10.339 -3.220 -2.551 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.487 -2.485 -2.164 1.00 0.00 O ATOM 72 CG2 THR A 6 -10.648 -4.689 -2.358 1.00 0.00 C ATOM 0 H THR A 6 -9.247 -1.160 -0.415 1.00 0.00 H new ATOM 0 HA THR A 6 -8.484 -3.617 -1.546 1.00 0.00 H new ATOM 0 HB THR A 6 -10.097 -3.051 -3.600 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.263 -2.797 -2.675 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.531 -4.954 -2.939 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.800 -5.286 -2.693 1.00 0.00 H new ATOM 0 HG23 THR A 6 -10.835 -4.886 -1.302 1.00 0.00 H new ATOM 80 N GLY A 7 -7.147 -2.222 -3.099 1.00 0.00 N ATOM 81 CA GLY A 7 -6.302 -1.363 -3.906 1.00 0.00 C ATOM 82 C GLY A 7 -4.857 -1.828 -3.947 1.00 0.00 C ATOM 83 O GLY A 7 -4.587 -3.028 -3.887 1.00 0.00 O ATOM 0 H GLY A 7 -6.786 -3.164 -2.951 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.695 -1.325 -4.922 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.341 -0.348 -3.511 1.00 0.00 H new ATOM 87 N PRO A 8 -3.899 -0.891 -4.065 1.00 0.00 N ATOM 88 CA PRO A 8 -2.475 -1.213 -4.133 1.00 0.00 C ATOM 89 C PRO A 8 -1.809 -1.336 -2.762 1.00 0.00 C ATOM 90 O PRO A 8 -0.882 -2.127 -2.587 1.00 0.00 O ATOM 91 CB PRO A 8 -1.909 -0.017 -4.892 1.00 0.00 C ATOM 92 CG PRO A 8 -2.768 1.131 -4.476 1.00 0.00 C ATOM 93 CD PRO A 8 -4.133 0.563 -4.166 1.00 0.00 C ATOM 0 HA PRO A 8 -2.299 -2.182 -4.600 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.864 0.157 -4.636 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.952 -0.175 -5.970 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.349 1.631 -3.602 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.830 1.875 -5.270 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.533 0.969 -3.237 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.851 0.798 -4.951 1.00 0.00 H new ATOM 101 N CYS A 9 -2.270 -0.545 -1.796 1.00 0.00 N ATOM 102 CA CYS A 9 -1.691 -0.570 -0.452 1.00 0.00 C ATOM 103 C CYS A 9 -2.467 -1.493 0.484 1.00 0.00 C ATOM 104 O CYS A 9 -2.535 -1.252 1.689 1.00 0.00 O ATOM 105 CB CYS A 9 -1.636 0.844 0.131 1.00 0.00 C ATOM 106 SG CYS A 9 0.013 1.334 0.734 1.00 0.00 S ATOM 0 H CYS A 9 -3.037 0.117 -1.915 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.678 -0.963 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.958 1.553 -0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.348 0.915 0.953 1.00 0.00 H new ATOM 111 N CYS A 10 -3.037 -2.557 -0.070 1.00 0.00 N ATOM 112 CA CYS A 10 -3.791 -3.518 0.726 1.00 0.00 C ATOM 113 C CYS A 10 -3.977 -4.822 -0.040 1.00 0.00 C ATOM 114 O CYS A 10 -4.552 -4.840 -1.129 1.00 0.00 O ATOM 115 CB CYS A 10 -5.149 -2.937 1.129 1.00 0.00 C ATOM 116 SG CYS A 10 -6.282 -2.642 -0.265 1.00 0.00 S ATOM 0 H CYS A 10 -2.992 -2.776 -1.065 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.223 -3.729 1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.628 -3.618 1.833 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.987 -1.996 1.655 1.00 0.00 H new ATOM 121 N ARG A 11 -3.477 -5.913 0.535 1.00 0.00 N ATOM 122 CA ARG A 11 -3.573 -7.229 -0.090 1.00 0.00 C ATOM 123 C ARG A 11 -4.985 -7.498 -0.610 1.00 0.00 C ATOM 124 O ARG A 11 -5.261 -7.316 -1.796 1.00 0.00 O ATOM 125 CB ARG A 11 -3.155 -8.318 0.904 1.00 0.00 C ATOM 126 CG ARG A 11 -3.298 -9.731 0.360 1.00 0.00 C ATOM 127 CD ARG A 11 -2.795 -10.767 1.353 1.00 0.00 C ATOM 128 NE ARG A 11 -1.369 -10.611 1.633 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.878 -9.810 2.577 1.00 0.00 C ATOM 130 NH1 ARG A 11 -1.691 -9.085 3.336 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.433 -9.733 2.763 1.00 0.00 N ATOM 0 H ARG A 11 -2.999 -5.911 1.436 1.00 0.00 H new ATOM 0 HA ARG A 11 -2.895 -7.246 -0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.117 -8.153 1.194 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.758 -8.223 1.807 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.345 -9.928 0.127 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.742 -9.820 -0.573 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.358 -10.682 2.282 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.980 -11.766 0.959 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.709 -11.149 1.071 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.700 -9.139 3.198 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.306 -8.474 4.057 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.064 -10.287 2.183 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.810 -9.120 3.486 1.00 0.00 H new ATOM 145 N GLN A 12 -5.874 -7.939 0.276 1.00 0.00 N ATOM 146 CA GLN A 12 -7.248 -8.236 -0.115 1.00 0.00 C ATOM 147 C GLN A 12 -8.232 -7.996 1.028 1.00 0.00 C ATOM 148 O GLN A 12 -9.399 -8.375 0.934 1.00 0.00 O ATOM 149 CB GLN A 12 -7.353 -9.685 -0.580 1.00 0.00 C ATOM 150 CG GLN A 12 -8.387 -9.902 -1.674 1.00 0.00 C ATOM 151 CD GLN A 12 -9.702 -10.431 -1.136 1.00 0.00 C ATOM 152 OE1 GLN A 12 -10.745 -9.792 -1.276 1.00 0.00 O ATOM 153 NE2 GLN A 12 -9.659 -11.604 -0.515 1.00 0.00 N ATOM 0 H GLN A 12 -5.669 -8.098 1.263 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.510 -7.561 -0.930 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.379 -10.012 -0.943 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.603 -10.314 0.274 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -8.564 -8.960 -2.194 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -7.991 -10.603 -2.409 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.772 -12.099 -0.422 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.513 -12.010 -0.131 1.00 0.00 H new ATOM 162 N CYS A 13 -7.769 -7.370 2.106 1.00 0.00 N ATOM 163 CA CYS A 13 -8.637 -7.099 3.246 1.00 0.00 C ATOM 164 C CYS A 13 -8.013 -6.098 4.218 1.00 0.00 C ATOM 165 O CYS A 13 -8.721 -5.290 4.819 1.00 0.00 O ATOM 166 CB CYS A 13 -8.974 -8.401 3.976 1.00 0.00 C ATOM 167 SG CYS A 13 -10.719 -8.900 3.823 1.00 0.00 S ATOM 0 H CYS A 13 -6.808 -7.044 2.214 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.553 -6.653 2.859 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -8.342 -9.199 3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.729 -8.288 5.032 1.00 0.00 H new ATOM 172 N LYS A 14 -6.694 -6.149 4.378 1.00 0.00 N ATOM 173 CA LYS A 14 -6.011 -5.238 5.286 1.00 0.00 C ATOM 174 C LYS A 14 -4.792 -4.621 4.617 1.00 0.00 C ATOM 175 O LYS A 14 -4.002 -5.320 3.983 1.00 0.00 O ATOM 176 CB LYS A 14 -5.592 -5.973 6.561 1.00 0.00 C ATOM 177 CG LYS A 14 -5.647 -5.106 7.808 1.00 0.00 C ATOM 178 CD LYS A 14 -5.319 -5.908 9.058 1.00 0.00 C ATOM 179 CE LYS A 14 -6.017 -5.340 10.283 1.00 0.00 C ATOM 180 NZ LYS A 14 -6.383 -6.405 11.257 1.00 0.00 N ATOM 0 H LYS A 14 -6.082 -6.806 3.894 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.703 -4.438 5.549 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.240 -6.838 6.701 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.577 -6.351 6.436 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.943 -4.280 7.709 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.641 -4.669 7.905 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.620 -6.946 8.915 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.241 -5.908 9.219 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.365 -4.613 10.768 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.916 -4.806 9.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.857 -5.977 12.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.025 -7.085 10.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.523 -6.898 11.572 1.00 0.00 H new ATOM 194 N LEU A 15 -4.643 -3.306 4.762 1.00 0.00 N ATOM 195 CA LEU A 15 -3.513 -2.597 4.170 1.00 0.00 C ATOM 196 C LEU A 15 -2.212 -3.353 4.420 1.00 0.00 C ATOM 197 O LEU A 15 -1.980 -3.865 5.515 1.00 0.00 O ATOM 198 CB LEU A 15 -3.405 -1.161 4.711 1.00 0.00 C ATOM 199 CG LEU A 15 -3.760 -0.949 6.192 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.261 -0.769 6.369 1.00 0.00 C ATOM 201 CD2 LEU A 15 -3.247 -2.093 7.056 1.00 0.00 C ATOM 0 H LEU A 15 -5.289 -2.712 5.283 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.687 -2.541 3.095 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.383 -0.815 4.554 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.054 -0.523 4.111 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.265 -0.036 6.523 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.488 -0.621 7.425 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.593 0.100 5.801 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.779 -1.657 6.008 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.515 -1.911 8.097 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.696 -3.029 6.724 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.163 -2.158 6.967 1.00 0.00 H new ATOM 213 N LYS A 16 -1.370 -3.433 3.397 1.00 0.00 N ATOM 214 CA LYS A 16 -0.102 -4.140 3.516 1.00 0.00 C ATOM 215 C LYS A 16 0.698 -3.614 4.707 1.00 0.00 C ATOM 216 O LYS A 16 0.618 -2.433 5.044 1.00 0.00 O ATOM 217 CB LYS A 16 0.713 -3.993 2.230 1.00 0.00 C ATOM 218 CG LYS A 16 0.021 -4.563 1.003 1.00 0.00 C ATOM 219 CD LYS A 16 0.759 -4.194 -0.274 1.00 0.00 C ATOM 220 CE LYS A 16 0.577 -5.254 -1.348 1.00 0.00 C ATOM 221 NZ LYS A 16 1.811 -5.438 -2.161 1.00 0.00 N ATOM 0 H LYS A 16 -1.541 -3.019 2.481 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.314 -5.197 3.679 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.922 -2.937 2.061 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.674 -4.491 2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.039 -5.648 1.089 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.002 -4.190 0.954 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.394 -3.235 -0.642 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.820 -4.070 -0.059 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.305 -6.201 -0.881 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.249 -4.972 -2.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.646 -6.169 -2.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.057 -4.541 -2.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.594 -5.732 -1.542 1.00 0.00 H new ATOM 235 N PRO A 17 1.482 -4.485 5.363 1.00 0.00 N ATOM 236 CA PRO A 17 2.295 -4.101 6.521 1.00 0.00 C ATOM 237 C PRO A 17 3.186 -2.899 6.228 1.00 0.00 C ATOM 238 O PRO A 17 3.944 -2.898 5.258 1.00 0.00 O ATOM 239 CB PRO A 17 3.149 -5.347 6.806 1.00 0.00 C ATOM 240 CG PRO A 17 2.992 -6.225 5.608 1.00 0.00 C ATOM 241 CD PRO A 17 1.643 -5.907 5.034 1.00 0.00 C ATOM 0 HA PRO A 17 1.675 -3.800 7.365 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.194 -5.079 6.961 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.813 -5.854 7.710 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.780 -6.035 4.880 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.060 -7.277 5.884 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.609 -6.081 3.958 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.858 -6.518 5.480 1.00 0.00 H new ATOM 249 N ALA A 18 3.090 -1.874 7.073 1.00 0.00 N ATOM 250 CA ALA A 18 3.885 -0.660 6.910 1.00 0.00 C ATOM 251 C ALA A 18 5.341 -0.987 6.585 1.00 0.00 C ATOM 252 O ALA A 18 5.818 -2.086 6.866 1.00 0.00 O ATOM 253 CB ALA A 18 3.804 0.195 8.165 1.00 0.00 C ATOM 0 H ALA A 18 2.467 -1.861 7.880 1.00 0.00 H new ATOM 0 HA ALA A 18 3.473 -0.100 6.071 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.401 1.097 8.030 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.766 0.471 8.351 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.187 -0.370 9.015 1.00 0.00 H new ATOM 259 N GLY A 19 6.039 -0.027 5.988 1.00 0.00 N ATOM 260 CA GLY A 19 7.430 -0.236 5.630 1.00 0.00 C ATOM 261 C GLY A 19 7.595 -1.253 4.516 1.00 0.00 C ATOM 262 O GLY A 19 8.687 -1.782 4.308 1.00 0.00 O ATOM 0 H GLY A 19 5.667 0.891 5.746 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.869 0.712 5.320 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.982 -0.571 6.508 1.00 0.00 H new ATOM 266 N THR A 20 6.509 -1.524 3.798 1.00 0.00 N ATOM 267 CA THR A 20 6.536 -2.481 2.699 1.00 0.00 C ATOM 268 C THR A 20 5.987 -1.849 1.425 1.00 0.00 C ATOM 269 O THR A 20 4.900 -1.272 1.429 1.00 0.00 O ATOM 270 CB THR A 20 5.719 -3.724 3.060 1.00 0.00 C ATOM 271 OG1 THR A 20 6.237 -4.345 4.222 1.00 0.00 O ATOM 272 CG2 THR A 20 5.685 -4.764 1.960 1.00 0.00 C ATOM 0 H THR A 20 5.599 -1.093 3.959 1.00 0.00 H new ATOM 0 HA THR A 20 7.571 -2.775 2.524 1.00 0.00 H new ATOM 0 HB THR A 20 4.704 -3.361 3.224 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.676 -4.118 4.992 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.089 -5.617 2.284 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.241 -4.331 1.063 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.700 -5.094 1.739 1.00 0.00 H new ATOM 280 N THR A 21 6.741 -1.961 0.336 1.00 0.00 N ATOM 281 CA THR A 21 6.322 -1.397 -0.943 1.00 0.00 C ATOM 282 C THR A 21 4.902 -1.837 -1.291 1.00 0.00 C ATOM 283 O THR A 21 4.552 -3.008 -1.145 1.00 0.00 O ATOM 284 CB THR A 21 7.290 -1.811 -2.051 1.00 0.00 C ATOM 285 OG1 THR A 21 7.036 -1.080 -3.237 1.00 0.00 O ATOM 286 CG2 THR A 21 7.211 -3.281 -2.390 1.00 0.00 C ATOM 0 H THR A 21 7.643 -2.436 0.313 1.00 0.00 H new ATOM 0 HA THR A 21 6.333 -0.311 -0.855 1.00 0.00 H new ATOM 0 HB THR A 21 8.286 -1.597 -1.663 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.524 -0.273 -3.020 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.923 -3.510 -3.183 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.450 -3.872 -1.506 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.203 -3.523 -2.726 1.00 0.00 H new ATOM 294 N CYS A 22 4.086 -0.891 -1.742 1.00 0.00 N ATOM 295 CA CYS A 22 2.705 -1.186 -2.097 1.00 0.00 C ATOM 296 C CYS A 22 2.507 -1.202 -3.609 1.00 0.00 C ATOM 297 O CYS A 22 1.806 -2.063 -4.140 1.00 0.00 O ATOM 298 CB CYS A 22 1.764 -0.165 -1.459 1.00 0.00 C ATOM 299 SG CYS A 22 1.946 1.526 -2.104 1.00 0.00 S ATOM 0 H CYS A 22 4.357 0.084 -1.870 1.00 0.00 H new ATOM 0 HA CYS A 22 2.471 -2.180 -1.716 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.735 -0.491 -1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.937 -0.151 -0.383 1.00 0.00 H new ATOM 304 N TRP A 23 3.120 -0.247 -4.301 1.00 0.00 N ATOM 305 CA TRP A 23 2.992 -0.168 -5.751 1.00 0.00 C ATOM 306 C TRP A 23 4.177 -0.823 -6.447 1.00 0.00 C ATOM 307 O TRP A 23 4.009 -1.691 -7.304 1.00 0.00 O ATOM 308 CB TRP A 23 2.853 1.293 -6.205 1.00 0.00 C ATOM 309 CG TRP A 23 1.714 1.510 -7.158 1.00 0.00 C ATOM 310 CD1 TRP A 23 0.798 0.582 -7.547 1.00 0.00 C ATOM 311 CD2 TRP A 23 1.369 2.723 -7.841 1.00 0.00 C ATOM 312 NE1 TRP A 23 -0.097 1.137 -8.426 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.231 2.450 -8.623 1.00 0.00 C ATOM 314 CE3 TRP A 23 1.907 4.011 -7.868 1.00 0.00 C ATOM 315 CZ2 TRP A 23 -0.376 3.416 -9.419 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.304 4.970 -8.660 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.173 4.668 -9.426 1.00 0.00 C ATOM 0 H TRP A 23 3.706 0.477 -3.885 1.00 0.00 H new ATOM 0 HA TRP A 23 2.090 -0.711 -6.032 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.712 1.927 -5.330 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.781 1.609 -6.681 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.778 -0.444 -7.212 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.880 0.650 -8.862 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.780 4.254 -7.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.250 3.185 -10.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.713 5.969 -8.688 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.275 5.439 -10.035 1.00 0.00 H new ATOM 328 N LYS A 24 5.372 -0.399 -6.072 1.00 0.00 N ATOM 329 CA LYS A 24 6.600 -0.933 -6.652 1.00 0.00 C ATOM 330 C LYS A 24 6.538 -0.932 -8.177 1.00 0.00 C ATOM 331 O LYS A 24 7.180 -1.750 -8.835 1.00 0.00 O ATOM 332 CB LYS A 24 6.847 -2.350 -6.140 1.00 0.00 C ATOM 333 CG LYS A 24 8.185 -2.929 -6.570 1.00 0.00 C ATOM 334 CD LYS A 24 8.664 -4.001 -5.604 1.00 0.00 C ATOM 335 CE LYS A 24 7.772 -5.230 -5.648 1.00 0.00 C ATOM 336 NZ LYS A 24 8.549 -6.488 -5.474 1.00 0.00 N ATOM 0 H LYS A 24 5.522 0.319 -5.363 1.00 0.00 H new ATOM 0 HA LYS A 24 7.425 -0.290 -6.347 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.795 -2.348 -5.051 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.048 -3.000 -6.496 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.095 -3.353 -7.570 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.926 -2.132 -6.627 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.687 -4.284 -5.851 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.680 -3.598 -4.591 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.017 -5.159 -4.865 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.242 -5.260 -6.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.903 -7.303 -5.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.253 -6.570 -6.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.035 -6.472 -4.554 1.00 0.00 H new ATOM 350 N THR A 25 5.763 -0.005 -8.731 1.00 0.00 N ATOM 351 CA THR A 25 5.619 0.107 -10.177 1.00 0.00 C ATOM 352 C THR A 25 6.951 0.474 -10.825 1.00 0.00 C ATOM 353 O THR A 25 7.881 0.908 -10.145 1.00 0.00 O ATOM 354 CB THR A 25 4.559 1.157 -10.517 1.00 0.00 C ATOM 355 OG1 THR A 25 3.345 0.880 -9.842 1.00 0.00 O ATOM 356 CG2 THR A 25 4.250 1.246 -11.995 1.00 0.00 C ATOM 0 H THR A 25 5.225 0.680 -8.200 1.00 0.00 H new ATOM 0 HA THR A 25 5.302 -0.859 -10.570 1.00 0.00 H new ATOM 0 HB THR A 25 4.985 2.107 -10.195 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.259 1.473 -9.066 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.491 2.010 -12.163 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.156 1.509 -12.541 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.880 0.283 -12.348 1.00 0.00 H new ATOM 364 N SER A 26 7.039 0.299 -12.140 1.00 0.00 N ATOM 365 CA SER A 26 8.262 0.615 -12.873 1.00 0.00 C ATOM 366 C SER A 26 8.322 2.100 -13.225 1.00 0.00 C ATOM 367 O SER A 26 8.538 2.467 -14.380 1.00 0.00 O ATOM 368 CB SER A 26 8.349 -0.230 -14.146 1.00 0.00 C ATOM 369 OG SER A 26 8.432 -1.610 -13.839 1.00 0.00 O ATOM 0 H SER A 26 6.280 -0.059 -12.720 1.00 0.00 H new ATOM 0 HA SER A 26 9.111 0.382 -12.231 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.474 -0.045 -14.769 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.222 0.070 -14.726 1.00 0.00 H new ATOM 0 HG SER A 26 8.485 -2.127 -14.670 1.00 0.00 H new ATOM 375 N VAL A 27 8.129 2.947 -12.217 1.00 0.00 N ATOM 376 CA VAL A 27 8.157 4.395 -12.400 1.00 0.00 C ATOM 377 C VAL A 27 7.718 5.102 -11.124 1.00 0.00 C ATOM 378 O VAL A 27 8.223 6.172 -10.785 1.00 0.00 O ATOM 379 CB VAL A 27 7.232 4.847 -13.551 1.00 0.00 C ATOM 380 CG1 VAL A 27 5.793 4.436 -13.273 1.00 0.00 C ATOM 381 CG2 VAL A 27 7.330 6.352 -13.756 1.00 0.00 C ATOM 0 H VAL A 27 7.950 2.652 -11.257 1.00 0.00 H new ATOM 0 HA VAL A 27 9.185 4.662 -12.647 1.00 0.00 H new ATOM 0 HB VAL A 27 7.558 4.355 -14.467 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.156 4.763 -14.095 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.736 3.352 -13.179 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.455 4.899 -12.346 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.671 6.652 -14.571 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.032 6.864 -12.841 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.357 6.619 -14.003 1.00 0.00 H new ATOM 391 N SER A 28 6.765 4.494 -10.429 1.00 0.00 N ATOM 392 CA SER A 28 6.236 5.058 -9.197 1.00 0.00 C ATOM 393 C SER A 28 6.892 4.420 -7.975 1.00 0.00 C ATOM 394 O SER A 28 7.789 5.003 -7.366 1.00 0.00 O ATOM 395 CB SER A 28 4.716 4.872 -9.148 1.00 0.00 C ATOM 396 OG SER A 28 4.241 4.217 -10.312 1.00 0.00 O ATOM 0 H SER A 28 6.342 3.606 -10.700 1.00 0.00 H new ATOM 0 HA SER A 28 6.464 6.124 -9.180 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.446 4.292 -8.266 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.231 5.843 -9.051 1.00 0.00 H new ATOM 0 HG SER A 28 3.293 3.994 -10.198 1.00 0.00 H new ATOM 402 N SER A 29 6.438 3.224 -7.624 1.00 0.00 N ATOM 403 CA SER A 29 6.975 2.503 -6.473 1.00 0.00 C ATOM 404 C SER A 29 6.784 3.308 -5.191 1.00 0.00 C ATOM 405 O SER A 29 7.330 4.401 -5.044 1.00 0.00 O ATOM 406 CB SER A 29 8.458 2.192 -6.681 1.00 0.00 C ATOM 407 OG SER A 29 8.745 1.963 -8.050 1.00 0.00 O ATOM 0 H SER A 29 5.697 2.730 -8.121 1.00 0.00 H new ATOM 0 HA SER A 29 6.428 1.565 -6.377 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.062 3.022 -6.314 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.734 1.314 -6.097 1.00 0.00 H new ATOM 0 HG SER A 29 8.141 1.275 -8.400 1.00 0.00 H new ATOM 413 N HIS A 30 5.997 2.765 -4.267 1.00 0.00 N ATOM 414 CA HIS A 30 5.726 3.437 -3.002 1.00 0.00 C ATOM 415 C HIS A 30 5.733 2.448 -1.844 1.00 0.00 C ATOM 416 O HIS A 30 5.470 1.262 -2.030 1.00 0.00 O ATOM 417 CB HIS A 30 4.373 4.146 -3.070 1.00 0.00 C ATOM 418 CG HIS A 30 4.232 5.032 -4.265 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.032 6.393 -4.181 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.262 4.740 -5.583 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.945 6.897 -5.400 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.080 5.915 -6.269 1.00 0.00 N ATOM 0 H HIS A 30 5.536 1.861 -4.371 1.00 0.00 H new ATOM 0 HA HIS A 30 6.514 4.171 -2.830 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.579 3.399 -3.084 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.236 4.741 -2.167 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.962 6.927 -3.315 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.403 3.761 -6.018 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.790 7.938 -5.643 1.00 0.00 H new ATOM 431 N TYR A 31 6.032 2.947 -0.649 1.00 0.00 N ATOM 432 CA TYR A 31 6.069 2.106 0.541 1.00 0.00 C ATOM 433 C TYR A 31 4.811 2.301 1.379 1.00 0.00 C ATOM 434 O TYR A 31 4.471 3.424 1.754 1.00 0.00 O ATOM 435 CB TYR A 31 7.314 2.419 1.375 1.00 0.00 C ATOM 436 CG TYR A 31 8.443 1.432 1.170 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.674 0.857 -0.075 1.00 0.00 C ATOM 438 CD2 TYR A 31 9.278 1.074 2.222 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.703 -0.045 -0.265 1.00 0.00 C ATOM 440 CE2 TYR A 31 10.309 0.173 2.039 1.00 0.00 C ATOM 441 CZ TYR A 31 10.518 -0.384 0.795 1.00 0.00 C ATOM 442 OH TYR A 31 11.544 -1.282 0.609 1.00 0.00 O ATOM 0 H TYR A 31 6.252 3.928 -0.479 1.00 0.00 H new ATOM 0 HA TYR A 31 6.112 1.065 0.222 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.667 3.419 1.125 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.041 2.432 2.430 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.038 1.120 -0.907 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.118 1.507 3.198 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.868 -0.482 -1.238 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.949 -0.094 2.867 1.00 0.00 H new ATOM 0 HH TYR A 31 12.023 -1.411 1.454 1.00 0.00 H new ATOM 452 N CYS A 32 4.119 1.203 1.667 1.00 0.00 N ATOM 453 CA CYS A 32 2.899 1.261 2.458 1.00 0.00 C ATOM 454 C CYS A 32 3.215 1.593 3.910 1.00 0.00 C ATOM 455 O CYS A 32 4.234 1.161 4.449 1.00 0.00 O ATOM 456 CB CYS A 32 2.147 -0.069 2.376 1.00 0.00 C ATOM 457 SG CYS A 32 0.334 0.105 2.318 1.00 0.00 S ATOM 0 H CYS A 32 4.383 0.265 1.364 1.00 0.00 H new ATOM 0 HA CYS A 32 2.266 2.050 2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.478 -0.607 1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.415 -0.680 3.238 1.00 0.00 H new ATOM 462 N THR A 33 2.333 2.359 4.538 1.00 0.00 N ATOM 463 CA THR A 33 2.514 2.746 5.930 1.00 0.00 C ATOM 464 C THR A 33 1.635 1.895 6.841 1.00 0.00 C ATOM 465 O THR A 33 1.376 2.261 7.988 1.00 0.00 O ATOM 466 CB THR A 33 2.181 4.228 6.119 1.00 0.00 C ATOM 467 OG1 THR A 33 0.780 4.422 6.192 1.00 0.00 O ATOM 468 CG2 THR A 33 2.710 5.109 5.007 1.00 0.00 C ATOM 0 H THR A 33 1.485 2.725 4.105 1.00 0.00 H new ATOM 0 HA THR A 33 3.558 2.582 6.197 1.00 0.00 H new ATOM 0 HB THR A 33 2.669 4.516 7.050 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.588 5.375 6.315 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.438 6.146 5.204 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.795 5.021 4.958 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.278 4.795 4.057 1.00 0.00 H new ATOM 476 N GLY A 34 1.176 0.756 6.322 1.00 0.00 N ATOM 477 CA GLY A 34 0.328 -0.132 7.101 1.00 0.00 C ATOM 478 C GLY A 34 -0.785 0.603 7.827 1.00 0.00 C ATOM 479 O GLY A 34 -1.126 0.262 8.960 1.00 0.00 O ATOM 0 H GLY A 34 1.377 0.433 5.376 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.108 -0.882 6.441 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.940 -0.665 7.829 1.00 0.00 H new ATOM 483 N ARG A 35 -1.350 1.616 7.177 1.00 0.00 N ATOM 484 CA ARG A 35 -2.428 2.401 7.772 1.00 0.00 C ATOM 485 C ARG A 35 -3.673 2.381 6.891 1.00 0.00 C ATOM 486 O ARG A 35 -4.792 2.237 7.384 1.00 0.00 O ATOM 487 CB ARG A 35 -1.971 3.844 7.997 1.00 0.00 C ATOM 488 CG ARG A 35 -2.536 4.470 9.261 1.00 0.00 C ATOM 489 CD ARG A 35 -3.780 5.293 8.967 1.00 0.00 C ATOM 490 NE ARG A 35 -3.847 6.497 9.791 1.00 0.00 N ATOM 491 CZ ARG A 35 -4.624 7.542 9.515 1.00 0.00 C ATOM 492 NH1 ARG A 35 -5.402 7.534 8.440 1.00 0.00 N ATOM 493 NH2 ARG A 35 -4.624 8.598 10.318 1.00 0.00 N ATOM 0 H ARG A 35 -1.080 1.913 6.239 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.681 1.951 8.732 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.882 3.868 8.045 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.266 4.448 7.139 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.778 3.687 9.979 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.780 5.104 9.724 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.788 5.574 7.914 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.667 4.684 9.142 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.264 6.540 10.627 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -5.407 6.724 7.820 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -5.995 8.338 8.234 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.029 8.609 11.146 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.219 9.399 10.107 1.00 0.00 H new ATOM 507 N SER A 36 -3.469 2.527 5.589 1.00 0.00 N ATOM 508 CA SER A 36 -4.574 2.526 4.636 1.00 0.00 C ATOM 509 C SER A 36 -4.171 1.832 3.339 1.00 0.00 C ATOM 510 O SER A 36 -3.004 1.495 3.141 1.00 0.00 O ATOM 511 CB SER A 36 -5.023 3.959 4.343 1.00 0.00 C ATOM 512 OG SER A 36 -5.877 4.445 5.364 1.00 0.00 O ATOM 0 H SER A 36 -2.548 2.648 5.167 1.00 0.00 H new ATOM 0 HA SER A 36 -5.404 1.976 5.079 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.150 4.606 4.256 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.541 3.992 3.385 1.00 0.00 H new ATOM 0 HG SER A 36 -5.788 3.881 6.161 1.00 0.00 H new ATOM 518 N CYS A 37 -5.143 1.621 2.457 1.00 0.00 N ATOM 519 CA CYS A 37 -4.883 0.967 1.180 1.00 0.00 C ATOM 520 C CYS A 37 -4.412 1.968 0.124 1.00 0.00 C ATOM 521 O CYS A 37 -4.139 1.594 -1.016 1.00 0.00 O ATOM 522 CB CYS A 37 -6.136 0.241 0.688 1.00 0.00 C ATOM 523 SG CYS A 37 -5.877 -0.734 -0.829 1.00 0.00 S ATOM 0 H CYS A 37 -6.115 1.893 2.603 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.086 0.241 1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -6.494 -0.421 1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.921 0.975 0.507 1.00 0.00 H new ATOM 528 N GLU A 38 -4.314 3.239 0.507 1.00 0.00 N ATOM 529 CA GLU A 38 -3.872 4.280 -0.415 1.00 0.00 C ATOM 530 C GLU A 38 -2.350 4.390 -0.421 1.00 0.00 C ATOM 531 O GLU A 38 -1.706 4.272 0.621 1.00 0.00 O ATOM 532 CB GLU A 38 -4.491 5.626 -0.032 1.00 0.00 C ATOM 533 CG GLU A 38 -6.011 5.622 -0.043 1.00 0.00 C ATOM 534 CD GLU A 38 -6.603 6.600 0.952 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.026 6.157 2.040 1.00 0.00 O ATOM 536 OE2 GLU A 38 -6.645 7.810 0.642 1.00 0.00 O ATOM 0 H GLU A 38 -4.534 3.571 1.446 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.203 4.008 -1.417 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.144 5.906 0.963 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.133 6.390 -0.722 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.364 5.869 -1.044 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.370 4.618 0.183 1.00 0.00 H new ATOM 543 N CYS A 39 -1.781 4.615 -1.602 1.00 0.00 N ATOM 544 CA CYS A 39 -0.334 4.740 -1.741 1.00 0.00 C ATOM 545 C CYS A 39 0.067 6.192 -2.000 1.00 0.00 C ATOM 546 O CYS A 39 -0.565 6.883 -2.798 1.00 0.00 O ATOM 547 CB CYS A 39 0.170 3.851 -2.881 1.00 0.00 C ATOM 548 SG CYS A 39 0.041 2.068 -2.544 1.00 0.00 S ATOM 0 H CYS A 39 -2.299 4.714 -2.475 1.00 0.00 H new ATOM 0 HA CYS A 39 0.123 4.416 -0.806 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.395 4.081 -3.784 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.212 4.097 -3.086 1.00 0.00 H new ATOM 553 N PRO A 40 1.130 6.675 -1.330 1.00 0.00 N ATOM 554 CA PRO A 40 1.607 8.052 -1.501 1.00 0.00 C ATOM 555 C PRO A 40 1.887 8.386 -2.961 1.00 0.00 C ATOM 556 O PRO A 40 1.737 7.539 -3.842 1.00 0.00 O ATOM 557 CB PRO A 40 2.905 8.087 -0.688 1.00 0.00 C ATOM 558 CG PRO A 40 2.758 6.995 0.314 1.00 0.00 C ATOM 559 CD PRO A 40 1.948 5.923 -0.360 1.00 0.00 C ATOM 0 HA PRO A 40 0.867 8.782 -1.175 1.00 0.00 H new ATOM 0 HB2 PRO A 40 3.775 7.925 -1.325 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.041 9.053 -0.202 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.732 6.614 0.621 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.258 7.355 1.213 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.584 5.189 -0.854 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.328 5.379 0.353 1.00 0.00 H new ATOM 567 N SER A 41 2.295 9.625 -3.211 1.00 0.00 N ATOM 568 CA SER A 41 2.596 10.070 -4.567 1.00 0.00 C ATOM 569 C SER A 41 4.100 10.236 -4.765 1.00 0.00 C ATOM 570 O SER A 41 4.543 11.054 -5.572 1.00 0.00 O ATOM 571 CB SER A 41 1.881 11.390 -4.865 1.00 0.00 C ATOM 572 OG SER A 41 1.766 12.183 -3.696 1.00 0.00 O ATOM 0 H SER A 41 2.425 10.338 -2.494 1.00 0.00 H new ATOM 0 HA SER A 41 2.239 9.308 -5.260 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.430 11.940 -5.629 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.889 11.187 -5.269 1.00 0.00 H new ATOM 0 HG SER A 41 1.307 13.021 -3.913 1.00 0.00 H new ATOM 578 N TYR A 42 4.879 9.453 -4.026 1.00 0.00 N ATOM 579 CA TYR A 42 6.332 9.510 -4.122 1.00 0.00 C ATOM 580 C TYR A 42 6.964 8.260 -3.510 1.00 0.00 C ATOM 581 O TYR A 42 6.467 7.728 -2.517 1.00 0.00 O ATOM 582 CB TYR A 42 6.864 10.765 -3.424 1.00 0.00 C ATOM 583 CG TYR A 42 6.732 10.728 -1.917 1.00 0.00 C ATOM 584 CD1 TYR A 42 5.725 11.432 -1.270 1.00 0.00 C ATOM 585 CD2 TYR A 42 7.617 9.988 -1.143 1.00 0.00 C ATOM 586 CE1 TYR A 42 5.603 11.399 0.106 1.00 0.00 C ATOM 587 CE2 TYR A 42 7.502 9.950 0.233 1.00 0.00 C ATOM 588 CZ TYR A 42 6.493 10.657 0.853 1.00 0.00 C ATOM 589 OH TYR A 42 6.375 10.623 2.224 1.00 0.00 O ATOM 0 H TYR A 42 4.527 8.771 -3.354 1.00 0.00 H new ATOM 0 HA TYR A 42 6.602 9.553 -5.177 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.914 10.897 -3.684 1.00 0.00 H new ATOM 0 HB3 TYR A 42 6.330 11.635 -3.805 1.00 0.00 H new ATOM 0 HD1 TYR A 42 5.026 12.015 -1.852 1.00 0.00 H new ATOM 0 HD2 TYR A 42 8.408 9.433 -1.625 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.814 11.952 0.594 1.00 0.00 H new ATOM 0 HE2 TYR A 42 8.198 9.370 0.820 1.00 0.00 H new ATOM 0 HH TYR A 42 7.079 10.054 2.599 1.00 0.00 H new ATOM 599 N PRO A 43 8.071 7.772 -4.097 1.00 0.00 N ATOM 600 CA PRO A 43 8.764 6.580 -3.602 1.00 0.00 C ATOM 601 C PRO A 43 9.552 6.854 -2.326 1.00 0.00 C ATOM 602 O PRO A 43 10.034 7.965 -2.108 1.00 0.00 O ATOM 603 CB PRO A 43 9.710 6.227 -4.750 1.00 0.00 C ATOM 604 CG PRO A 43 9.993 7.530 -5.412 1.00 0.00 C ATOM 605 CD PRO A 43 8.733 8.343 -5.287 1.00 0.00 C ATOM 0 HA PRO A 43 8.070 5.782 -3.338 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.624 5.761 -4.382 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.249 5.522 -5.442 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.832 8.036 -4.934 1.00 0.00 H new ATOM 0 HG3 PRO A 43 10.262 7.385 -6.458 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.951 9.403 -5.155 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.108 8.254 -6.176 1.00 0.00 H new ATOM 613 N GLY A 44 9.677 5.833 -1.484 1.00 0.00 N ATOM 614 CA GLY A 44 10.407 5.984 -0.239 1.00 0.00 C ATOM 615 C GLY A 44 9.517 6.430 0.905 1.00 0.00 C ATOM 616 O GLY A 44 8.543 7.153 0.696 1.00 0.00 O ATOM 0 H GLY A 44 9.286 4.904 -1.642 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.878 5.036 0.020 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.208 6.711 -0.377 1.00 0.00 H new ATOM 620 N ASN A 45 9.853 5.998 2.116 1.00 0.00 N ATOM 621 CA ASN A 45 9.077 6.358 3.297 1.00 0.00 C ATOM 622 C ASN A 45 9.987 6.855 4.415 1.00 0.00 C ATOM 623 O ASN A 45 10.868 6.132 4.881 1.00 0.00 O ATOM 624 CB ASN A 45 8.263 5.157 3.783 1.00 0.00 C ATOM 625 CG ASN A 45 9.139 3.978 4.158 1.00 0.00 C ATOM 626 OD1 ASN A 45 10.172 3.734 3.535 1.00 0.00 O ATOM 627 ND2 ASN A 45 8.729 3.239 5.182 1.00 0.00 N ATOM 0 H ASN A 45 10.657 5.399 2.305 1.00 0.00 H new ATOM 0 HA ASN A 45 8.396 7.163 3.022 1.00 0.00 H new ATOM 0 HB2 ASN A 45 7.666 5.452 4.646 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.566 4.854 3.002 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.277 2.432 5.481 1.00 0.00 H new ATOM 0 HD22 ASN A 45 7.866 3.478 5.670 1.00 0.00 H new ATOM 634 N GLY A 46 9.769 8.095 4.841 1.00 0.00 N ATOM 635 CA GLY A 46 10.578 8.668 5.901 1.00 0.00 C ATOM 636 C GLY A 46 10.832 10.149 5.701 1.00 0.00 C ATOM 637 O GLY A 46 10.746 10.905 6.692 1.00 0.00 O ATOM 638 OXT GLY A 46 11.118 10.553 4.555 1.00 0.00 O ATOM 0 H GLY A 46 9.047 8.713 4.471 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.079 8.514 6.858 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.532 8.142 5.950 1.00 0.00 H new TER 642 GLY A 46