USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 433 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 32 HIS HD1 : A 32 HIS ND1 : A 63 ZNZN :(H bumps) USER MOD Set 1.1: A 23 CYS SG : rot 180:sc= -0.467 USER MOD Set 1.2: A 30 SER OG : rot 164:sc= 0.669 USER MOD Set 2.1: A 7 HIS : no HD1:sc= -0.578 X(o=-1.3,f=-0.79) USER MOD Set 2.2: A 8 HIS : no HD1:sc= -0.703 K(o=-1.3,f=-4.4!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 129:sc= 0.828 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 HIS :FLIP no HE2:sc= 0.478 F(o=-2.1!,f=0.48) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.0433 K(o=-0.043,f=-0.87) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot 68:sc= 1.02 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.685 5.207 -1.608 1.00 0.00 N ATOM 2 CA GLY A 1 -7.812 6.306 -2.075 1.00 0.00 C ATOM 3 C GLY A 1 -7.785 7.461 -1.097 1.00 0.00 C ATOM 4 O GLY A 1 -7.635 7.249 0.105 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.676 4.436 -2.306 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.337 4.852 -0.695 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.657 5.560 -1.495 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.800 5.929 -2.219 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.161 6.660 -3.045 1.00 0.00 H new ATOM 10 N PRO A 2 -7.926 8.702 -1.584 1.00 0.00 N ATOM 11 CA PRO A 2 -7.901 9.895 -0.741 1.00 0.00 C ATOM 12 C PRO A 2 -9.193 10.067 0.053 1.00 0.00 C ATOM 13 O PRO A 2 -10.111 10.766 -0.376 1.00 0.00 O ATOM 14 CB PRO A 2 -7.730 11.054 -1.739 1.00 0.00 C ATOM 15 CG PRO A 2 -7.497 10.418 -3.072 1.00 0.00 C ATOM 16 CD PRO A 2 -8.106 9.050 -2.996 1.00 0.00 C ATOM 0 HA PRO A 2 -7.107 9.843 0.003 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.617 11.687 -1.758 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -6.891 11.690 -1.458 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.955 11.004 -3.868 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.431 10.358 -3.293 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.158 9.057 -3.281 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.602 8.344 -3.656 1.00 0.00 H new ATOM 24 N LEU A 3 -9.267 9.410 1.197 1.00 0.00 N ATOM 25 CA LEU A 3 -10.443 9.490 2.048 1.00 0.00 C ATOM 26 C LEU A 3 -10.265 10.593 3.080 1.00 0.00 C ATOM 27 O LEU A 3 -9.687 10.372 4.145 1.00 0.00 O ATOM 28 CB LEU A 3 -10.686 8.149 2.738 1.00 0.00 C ATOM 29 CG LEU A 3 -11.144 7.019 1.815 1.00 0.00 C ATOM 30 CD1 LEU A 3 -10.803 5.669 2.419 1.00 0.00 C ATOM 31 CD2 LEU A 3 -12.638 7.126 1.550 1.00 0.00 C ATOM 0 H LEU A 3 -8.524 8.813 1.560 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.311 9.725 1.432 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.766 7.841 3.235 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.437 8.289 3.516 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.618 7.111 0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -11.136 4.876 1.749 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -9.725 5.596 2.560 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.303 5.564 3.382 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.950 6.315 0.892 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.181 7.057 2.493 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -12.856 8.083 1.075 1.00 0.00 H new ATOM 43 N GLY A 4 -10.711 11.793 2.726 1.00 0.00 N ATOM 44 CA GLY A 4 -10.545 12.946 3.590 1.00 0.00 C ATOM 45 C GLY A 4 -11.214 12.776 4.936 1.00 0.00 C ATOM 46 O GLY A 4 -12.434 12.890 5.043 1.00 0.00 O ATOM 0 H GLY A 4 -11.189 11.988 1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.481 13.131 3.740 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.955 13.826 3.095 1.00 0.00 H new ATOM 50 N SER A 5 -10.407 12.482 5.953 1.00 0.00 N ATOM 51 CA SER A 5 -10.900 12.284 7.312 1.00 0.00 C ATOM 52 C SER A 5 -12.011 11.236 7.345 1.00 0.00 C ATOM 53 O SER A 5 -13.093 11.464 7.889 1.00 0.00 O ATOM 54 CB SER A 5 -11.384 13.617 7.891 1.00 0.00 C ATOM 55 OG SER A 5 -10.473 14.661 7.572 1.00 0.00 O ATOM 0 H SER A 5 -9.397 12.375 5.858 1.00 0.00 H new ATOM 0 HA SER A 5 -10.082 11.913 7.929 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.371 13.855 7.495 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.486 13.534 8.973 1.00 0.00 H new ATOM 0 HG SER A 5 -10.798 15.505 7.948 1.00 0.00 H new ATOM 61 N ASP A 6 -11.741 10.092 6.742 1.00 0.00 N ATOM 62 CA ASP A 6 -12.710 9.003 6.694 1.00 0.00 C ATOM 63 C ASP A 6 -12.185 7.795 7.454 1.00 0.00 C ATOM 64 O ASP A 6 -12.791 7.339 8.424 1.00 0.00 O ATOM 65 CB ASP A 6 -12.996 8.616 5.242 1.00 0.00 C ATOM 66 CG ASP A 6 -14.034 7.520 5.115 1.00 0.00 C ATOM 67 OD1 ASP A 6 -13.688 6.336 5.306 1.00 0.00 O ATOM 68 OD2 ASP A 6 -15.200 7.835 4.804 1.00 0.00 O ATOM 0 H ASP A 6 -10.857 9.889 6.276 1.00 0.00 H new ATOM 0 HA ASP A 6 -13.635 9.341 7.162 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -13.337 9.497 4.698 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -12.070 8.288 4.770 1.00 0.00 H new ATOM 73 N HIS A 7 -11.041 7.297 7.007 1.00 0.00 N ATOM 74 CA HIS A 7 -10.399 6.146 7.624 1.00 0.00 C ATOM 75 C HIS A 7 -8.985 6.012 7.098 1.00 0.00 C ATOM 76 O HIS A 7 -8.022 6.052 7.859 1.00 0.00 O ATOM 77 CB HIS A 7 -11.209 4.869 7.343 1.00 0.00 C ATOM 78 CG HIS A 7 -10.574 3.606 7.847 1.00 0.00 C ATOM 79 ND1 HIS A 7 -10.618 3.256 9.176 1.00 0.00 N ATOM 80 CD2 HIS A 7 -9.915 2.645 7.159 1.00 0.00 C ATOM 81 CE1 HIS A 7 -9.991 2.094 9.264 1.00 0.00 C ATOM 82 NE2 HIS A 7 -9.549 1.687 8.068 1.00 0.00 N ATOM 0 H HIS A 7 -10.533 7.678 6.209 1.00 0.00 H new ATOM 0 HA HIS A 7 -10.360 6.291 8.704 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -12.194 4.972 7.797 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -11.362 4.780 6.267 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -9.716 2.635 6.098 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.854 1.544 10.183 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -9.037 0.827 7.871 1.00 0.00 H new ATOM 90 N HIS A 8 -8.863 5.940 5.789 1.00 0.00 N ATOM 91 CA HIS A 8 -7.563 5.874 5.165 1.00 0.00 C ATOM 92 C HIS A 8 -7.086 7.270 4.804 1.00 0.00 C ATOM 93 O HIS A 8 -7.892 8.153 4.508 1.00 0.00 O ATOM 94 CB HIS A 8 -7.615 4.992 3.920 1.00 0.00 C ATOM 95 CG HIS A 8 -7.470 3.537 4.226 1.00 0.00 C ATOM 96 ND1 HIS A 8 -8.468 2.638 3.945 1.00 0.00 N ATOM 97 CD2 HIS A 8 -6.435 2.885 4.799 1.00 0.00 C ATOM 98 CE1 HIS A 8 -8.016 1.463 4.352 1.00 0.00 C ATOM 99 NE2 HIS A 8 -6.790 1.565 4.875 1.00 0.00 N ATOM 0 H HIS A 8 -9.649 5.926 5.139 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.858 5.434 5.870 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.562 5.156 3.405 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.823 5.294 3.235 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.505 3.321 5.133 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.568 0.538 4.272 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.227 0.805 5.257 1.00 0.00 H new ATOM 107 N MET A 9 -5.784 7.472 4.907 1.00 0.00 N ATOM 108 CA MET A 9 -5.165 8.764 4.615 1.00 0.00 C ATOM 109 C MET A 9 -5.498 9.237 3.206 1.00 0.00 C ATOM 110 O MET A 9 -5.603 8.438 2.275 1.00 0.00 O ATOM 111 CB MET A 9 -3.646 8.680 4.768 1.00 0.00 C ATOM 112 CG MET A 9 -3.157 8.939 6.177 1.00 0.00 C ATOM 113 SD MET A 9 -2.153 7.584 6.811 1.00 0.00 S ATOM 114 CE MET A 9 -2.678 7.571 8.522 1.00 0.00 C ATOM 0 H MET A 9 -5.123 6.750 5.194 1.00 0.00 H new ATOM 0 HA MET A 9 -5.567 9.482 5.330 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.313 7.691 4.454 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.182 9.401 4.095 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.573 9.859 6.193 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.013 9.093 6.834 1.00 0.00 H new ATOM 0 HE1 MET A 9 -2.148 6.784 9.059 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.455 8.535 8.978 1.00 0.00 H new ATOM 0 HE3 MET A 9 -3.751 7.385 8.572 1.00 0.00 H new ATOM 124 N GLU A 10 -5.591 10.546 3.055 1.00 0.00 N ATOM 125 CA GLU A 10 -5.836 11.166 1.762 1.00 0.00 C ATOM 126 C GLU A 10 -4.533 11.288 0.991 1.00 0.00 C ATOM 127 O GLU A 10 -4.523 11.563 -0.207 1.00 0.00 O ATOM 128 CB GLU A 10 -6.460 12.551 1.946 1.00 0.00 C ATOM 129 CG GLU A 10 -7.218 12.711 3.254 1.00 0.00 C ATOM 130 CD GLU A 10 -6.355 13.246 4.379 1.00 0.00 C ATOM 131 OE1 GLU A 10 -5.440 12.526 4.826 1.00 0.00 O ATOM 132 OE2 GLU A 10 -6.605 14.381 4.838 1.00 0.00 O ATOM 0 H GLU A 10 -5.499 11.210 3.824 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.529 10.540 1.200 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.673 13.304 1.898 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.139 12.747 1.116 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.061 13.385 3.099 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.631 11.746 3.548 1.00 0.00 H new ATOM 139 N PHE A 11 -3.438 11.060 1.694 1.00 0.00 N ATOM 140 CA PHE A 11 -2.116 11.112 1.107 1.00 0.00 C ATOM 141 C PHE A 11 -1.243 10.030 1.719 1.00 0.00 C ATOM 142 O PHE A 11 -1.382 9.700 2.896 1.00 0.00 O ATOM 143 CB PHE A 11 -1.479 12.488 1.334 1.00 0.00 C ATOM 144 CG PHE A 11 -1.460 12.921 2.779 1.00 0.00 C ATOM 145 CD1 PHE A 11 -2.528 13.620 3.321 1.00 0.00 C ATOM 146 CD2 PHE A 11 -0.378 12.626 3.594 1.00 0.00 C ATOM 147 CE1 PHE A 11 -2.517 14.013 4.646 1.00 0.00 C ATOM 148 CE2 PHE A 11 -0.364 13.016 4.919 1.00 0.00 C ATOM 149 CZ PHE A 11 -1.434 13.710 5.446 1.00 0.00 C ATOM 0 H PHE A 11 -3.443 10.834 2.689 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.202 10.944 0.033 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.457 12.471 0.956 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.023 13.230 0.749 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.379 13.860 2.700 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.464 12.085 3.188 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.356 14.557 5.055 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.485 12.778 5.543 1.00 0.00 H new ATOM 0 HZ PHE A 11 -1.424 14.015 6.482 1.00 0.00 H new ATOM 159 N CYS A 12 -0.317 9.511 0.939 1.00 0.00 N ATOM 160 CA CYS A 12 0.615 8.528 1.447 1.00 0.00 C ATOM 161 C CYS A 12 1.699 9.242 2.240 1.00 0.00 C ATOM 162 O CYS A 12 2.367 10.131 1.719 1.00 0.00 O ATOM 163 CB CYS A 12 1.195 7.698 0.300 1.00 0.00 C ATOM 164 SG CYS A 12 2.982 7.490 0.338 1.00 0.00 S ATOM 0 H CYS A 12 -0.191 9.752 -0.044 1.00 0.00 H new ATOM 0 HA CYS A 12 0.102 7.833 2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.729 6.713 0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.919 8.168 -0.644 1.00 0.00 H new ATOM 170 N ARG A 13 1.714 8.987 3.539 1.00 0.00 N ATOM 171 CA ARG A 13 2.532 9.743 4.490 1.00 0.00 C ATOM 172 C ARG A 13 4.029 9.760 4.137 1.00 0.00 C ATOM 173 O ARG A 13 4.790 10.564 4.673 1.00 0.00 O ATOM 174 CB ARG A 13 2.302 9.164 5.893 1.00 0.00 C ATOM 175 CG ARG A 13 3.537 8.568 6.554 1.00 0.00 C ATOM 176 CD ARG A 13 3.447 7.055 6.629 1.00 0.00 C ATOM 177 NE ARG A 13 2.315 6.624 7.442 1.00 0.00 N ATOM 178 CZ ARG A 13 2.407 5.749 8.441 1.00 0.00 C ATOM 179 NH1 ARG A 13 3.566 5.161 8.713 1.00 0.00 N ATOM 180 NH2 ARG A 13 1.332 5.465 9.164 1.00 0.00 N ATOM 0 H ARG A 13 1.159 8.248 3.971 1.00 0.00 H new ATOM 0 HA ARG A 13 2.219 10.786 4.448 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.910 9.953 6.535 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.534 8.393 5.830 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.426 8.854 5.992 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.648 8.978 7.558 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.350 6.645 5.624 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.370 6.655 7.049 1.00 0.00 H new ATOM 0 HE ARG A 13 1.397 7.017 7.232 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.392 5.379 8.155 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.631 4.491 9.480 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.442 5.916 8.953 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.395 4.795 9.931 1.00 0.00 H new ATOM 194 N VAL A 14 4.455 8.867 3.256 1.00 0.00 N ATOM 195 CA VAL A 14 5.867 8.765 2.906 1.00 0.00 C ATOM 196 C VAL A 14 6.291 9.839 1.899 1.00 0.00 C ATOM 197 O VAL A 14 7.415 10.344 1.961 1.00 0.00 O ATOM 198 CB VAL A 14 6.211 7.375 2.338 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.713 7.140 2.376 1.00 0.00 C ATOM 200 CG2 VAL A 14 5.472 6.285 3.100 1.00 0.00 C ATOM 0 H VAL A 14 3.848 8.205 2.772 1.00 0.00 H new ATOM 0 HA VAL A 14 6.419 8.920 3.833 1.00 0.00 H new ATOM 0 HB VAL A 14 5.887 7.339 1.298 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.937 6.153 1.971 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.215 7.900 1.778 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.064 7.198 3.406 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.729 5.311 2.683 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.759 6.317 4.151 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.397 6.445 3.013 1.00 0.00 H new ATOM 210 N CYS A 15 5.415 10.159 0.950 1.00 0.00 N ATOM 211 CA CYS A 15 5.755 11.124 -0.093 1.00 0.00 C ATOM 212 C CYS A 15 4.783 12.301 -0.101 1.00 0.00 C ATOM 213 O CYS A 15 4.973 13.271 -0.839 1.00 0.00 O ATOM 214 CB CYS A 15 5.752 10.435 -1.457 1.00 0.00 C ATOM 215 SG CYS A 15 4.089 10.050 -2.084 1.00 0.00 S ATOM 0 H CYS A 15 4.475 9.770 0.881 1.00 0.00 H new ATOM 0 HA CYS A 15 6.751 11.513 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.262 11.074 -2.177 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.326 9.511 -1.388 1.00 0.00 H new ATOM 220 N LYS A 16 3.722 12.168 0.691 1.00 0.00 N ATOM 221 CA LYS A 16 2.669 13.174 0.812 1.00 0.00 C ATOM 222 C LYS A 16 1.760 13.215 -0.418 1.00 0.00 C ATOM 223 O LYS A 16 0.845 14.032 -0.479 1.00 0.00 O ATOM 224 CB LYS A 16 3.253 14.562 1.094 1.00 0.00 C ATOM 225 CG LYS A 16 2.910 15.094 2.475 1.00 0.00 C ATOM 226 CD LYS A 16 2.219 16.443 2.393 1.00 0.00 C ATOM 227 CE LYS A 16 0.717 16.313 2.573 1.00 0.00 C ATOM 228 NZ LYS A 16 0.236 17.038 3.778 1.00 0.00 N ATOM 0 H LYS A 16 3.567 11.347 1.275 1.00 0.00 H new ATOM 0 HA LYS A 16 2.055 12.878 1.662 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.337 14.520 0.988 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.887 15.261 0.342 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.264 14.383 2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.820 15.185 3.068 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.622 17.106 3.159 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.432 16.904 1.428 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.211 16.702 1.690 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.451 15.259 2.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.794 16.924 3.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.699 16.650 4.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.466 18.048 3.690 1.00 0.00 H new ATOM 242 N ASP A 17 1.947 12.292 -1.354 1.00 0.00 N ATOM 243 CA ASP A 17 1.066 12.220 -2.515 1.00 0.00 C ATOM 244 C ASP A 17 -0.078 11.248 -2.260 1.00 0.00 C ATOM 245 O ASP A 17 0.120 10.190 -1.656 1.00 0.00 O ATOM 246 CB ASP A 17 1.829 11.803 -3.773 1.00 0.00 C ATOM 247 CG ASP A 17 0.898 11.523 -4.937 1.00 0.00 C ATOM 248 OD1 ASP A 17 0.321 12.480 -5.486 1.00 0.00 O ATOM 249 OD2 ASP A 17 0.732 10.343 -5.305 1.00 0.00 O ATOM 0 H ASP A 17 2.689 11.592 -1.334 1.00 0.00 H new ATOM 0 HA ASP A 17 0.659 13.218 -2.678 1.00 0.00 H new ATOM 0 HB2 ASP A 17 2.529 12.591 -4.050 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.420 10.913 -3.560 1.00 0.00 H new ATOM 254 N GLY A 18 -1.274 11.619 -2.697 1.00 0.00 N ATOM 255 CA GLY A 18 -2.433 10.781 -2.489 1.00 0.00 C ATOM 256 C GLY A 18 -3.152 10.456 -3.781 1.00 0.00 C ATOM 257 O GLY A 18 -4.380 10.497 -3.845 1.00 0.00 O ATOM 0 H GLY A 18 -1.460 12.490 -3.194 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.125 9.854 -2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.122 11.282 -1.809 1.00 0.00 H new ATOM 261 N GLY A 19 -2.390 10.121 -4.812 1.00 0.00 N ATOM 262 CA GLY A 19 -2.986 9.772 -6.084 1.00 0.00 C ATOM 263 C GLY A 19 -3.410 8.318 -6.133 1.00 0.00 C ATOM 264 O GLY A 19 -4.516 7.969 -5.720 1.00 0.00 O ATOM 0 H GLY A 19 -1.371 10.085 -4.790 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.852 10.408 -6.265 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.273 9.969 -6.885 1.00 0.00 H new ATOM 268 N GLU A 20 -2.503 7.465 -6.573 1.00 0.00 N ATOM 269 CA GLU A 20 -2.749 6.034 -6.616 1.00 0.00 C ATOM 270 C GLU A 20 -2.394 5.410 -5.278 1.00 0.00 C ATOM 271 O GLU A 20 -1.328 4.816 -5.122 1.00 0.00 O ATOM 272 CB GLU A 20 -1.917 5.395 -7.725 1.00 0.00 C ATOM 273 CG GLU A 20 -2.742 4.573 -8.706 1.00 0.00 C ATOM 274 CD GLU A 20 -3.994 5.295 -9.159 1.00 0.00 C ATOM 275 OE1 GLU A 20 -3.923 6.043 -10.154 1.00 0.00 O ATOM 276 OE2 GLU A 20 -5.053 5.119 -8.520 1.00 0.00 O ATOM 0 H GLU A 20 -1.580 7.742 -6.909 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.805 5.861 -6.821 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.392 6.178 -8.271 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.157 4.755 -7.276 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.131 4.331 -9.576 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.020 3.628 -8.239 1.00 0.00 H new ATOM 283 N LEU A 21 -3.233 5.654 -4.288 1.00 0.00 N ATOM 284 CA LEU A 21 -2.919 5.276 -2.923 1.00 0.00 C ATOM 285 C LEU A 21 -3.132 3.793 -2.673 1.00 0.00 C ATOM 286 O LEU A 21 -4.224 3.260 -2.875 1.00 0.00 O ATOM 287 CB LEU A 21 -3.747 6.106 -1.943 1.00 0.00 C ATOM 288 CG LEU A 21 -3.072 7.402 -1.497 1.00 0.00 C ATOM 289 CD1 LEU A 21 -3.965 8.205 -0.576 1.00 0.00 C ATOM 290 CD2 LEU A 21 -1.768 7.097 -0.799 1.00 0.00 C ATOM 0 H LEU A 21 -4.137 6.112 -4.404 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.860 5.479 -2.764 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.703 6.348 -2.406 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.963 5.500 -1.063 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.879 7.997 -2.389 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.452 9.120 -0.279 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.889 8.459 -1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.198 7.615 0.311 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.296 8.028 -0.486 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.960 6.476 0.076 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.105 6.566 -1.482 1.00 0.00 H new ATOM 302 N LEU A 22 -2.087 3.154 -2.170 1.00 0.00 N ATOM 303 CA LEU A 22 -2.137 1.754 -1.792 1.00 0.00 C ATOM 304 C LEU A 22 -2.191 1.650 -0.276 1.00 0.00 C ATOM 305 O LEU A 22 -1.209 1.937 0.407 1.00 0.00 O ATOM 306 CB LEU A 22 -0.908 1.021 -2.332 1.00 0.00 C ATOM 307 CG LEU A 22 -1.108 -0.463 -2.632 1.00 0.00 C ATOM 308 CD1 LEU A 22 -2.160 -0.653 -3.712 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.208 -1.091 -3.054 1.00 0.00 C ATOM 0 H LEU A 22 -1.180 3.594 -2.013 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.027 1.291 -2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.582 1.518 -3.246 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.099 1.122 -1.608 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.457 -0.958 -1.726 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.288 -1.717 -3.912 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.107 -0.230 -3.376 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.841 -0.149 -4.624 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.055 -2.149 -3.266 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.579 -0.592 -3.949 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.937 -0.984 -2.250 1.00 0.00 H new ATOM 321 N CYS A 23 -3.378 1.408 0.250 1.00 0.00 N ATOM 322 CA CYS A 23 -3.593 1.431 1.687 1.00 0.00 C ATOM 323 C CYS A 23 -3.783 0.023 2.243 1.00 0.00 C ATOM 324 O CYS A 23 -4.290 -0.865 1.548 1.00 0.00 O ATOM 325 CB CYS A 23 -4.808 2.296 2.006 1.00 0.00 C ATOM 326 SG CYS A 23 -5.211 3.499 0.716 1.00 0.00 S ATOM 0 H CYS A 23 -4.211 1.193 -0.298 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.709 1.856 2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.670 1.649 2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.628 2.827 2.941 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.256 4.185 1.074 1.00 0.00 H new ATOM 332 N CYS A 24 -3.350 -0.178 3.484 1.00 0.00 N ATOM 333 CA CYS A 24 -3.454 -1.473 4.137 1.00 0.00 C ATOM 334 C CYS A 24 -4.908 -1.786 4.485 1.00 0.00 C ATOM 335 O CYS A 24 -5.743 -0.889 4.575 1.00 0.00 O ATOM 336 CB CYS A 24 -2.587 -1.499 5.406 1.00 0.00 C ATOM 337 SG CYS A 24 -2.395 -3.152 6.153 1.00 0.00 S ATOM 0 H CYS A 24 -2.921 0.547 4.059 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.093 -2.236 3.447 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.599 -1.106 5.165 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.026 -0.828 6.145 1.00 0.00 H new ATOM 342 N ASP A 25 -5.186 -3.049 4.754 1.00 0.00 N ATOM 343 CA ASP A 25 -6.521 -3.461 5.169 1.00 0.00 C ATOM 344 C ASP A 25 -6.613 -3.462 6.685 1.00 0.00 C ATOM 345 O ASP A 25 -7.619 -3.045 7.261 1.00 0.00 O ATOM 346 CB ASP A 25 -6.863 -4.852 4.632 1.00 0.00 C ATOM 347 CG ASP A 25 -8.299 -5.246 4.925 1.00 0.00 C ATOM 348 OD1 ASP A 25 -9.215 -4.712 4.265 1.00 0.00 O ATOM 349 OD2 ASP A 25 -8.521 -6.098 5.808 1.00 0.00 O ATOM 0 H ASP A 25 -4.508 -3.809 4.694 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.237 -2.750 4.758 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.695 -4.875 3.555 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.190 -5.586 5.075 1.00 0.00 H new ATOM 354 N THR A 26 -5.529 -3.873 7.326 1.00 0.00 N ATOM 355 CA THR A 26 -5.457 -3.884 8.777 1.00 0.00 C ATOM 356 C THR A 26 -5.131 -2.494 9.304 1.00 0.00 C ATOM 357 O THR A 26 -5.613 -2.083 10.362 1.00 0.00 O ATOM 358 CB THR A 26 -4.390 -4.877 9.270 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.871 -5.630 8.161 1.00 0.00 O ATOM 360 CG2 THR A 26 -4.973 -5.821 10.308 1.00 0.00 C ATOM 0 H THR A 26 -4.684 -4.204 6.860 1.00 0.00 H new ATOM 0 HA THR A 26 -6.431 -4.197 9.154 1.00 0.00 H new ATOM 0 HB THR A 26 -3.580 -4.312 9.732 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.892 -5.595 8.171 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.202 -6.515 10.643 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.338 -5.246 11.159 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.798 -6.381 9.868 1.00 0.00 H new ATOM 368 N CYS A 27 -4.328 -1.768 8.546 1.00 0.00 N ATOM 369 CA CYS A 27 -3.931 -0.425 8.915 1.00 0.00 C ATOM 370 C CYS A 27 -4.747 0.622 8.161 1.00 0.00 C ATOM 371 O CYS A 27 -5.030 0.463 6.976 1.00 0.00 O ATOM 372 CB CYS A 27 -2.446 -0.238 8.620 1.00 0.00 C ATOM 373 SG CYS A 27 -1.379 -1.481 9.413 1.00 0.00 S ATOM 0 H CYS A 27 -3.936 -2.093 7.662 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.117 -0.290 9.980 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.292 -0.275 7.542 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.141 0.754 8.952 1.00 0.00 H new ATOM 378 N PRO A 28 -5.088 1.733 8.824 1.00 0.00 N ATOM 379 CA PRO A 28 -5.791 2.843 8.204 1.00 0.00 C ATOM 380 C PRO A 28 -4.817 3.848 7.594 1.00 0.00 C ATOM 381 O PRO A 28 -5.052 5.056 7.610 1.00 0.00 O ATOM 382 CB PRO A 28 -6.540 3.465 9.381 1.00 0.00 C ATOM 383 CG PRO A 28 -5.729 3.134 10.597 1.00 0.00 C ATOM 384 CD PRO A 28 -4.762 2.031 10.223 1.00 0.00 C ATOM 0 HA PRO A 28 -6.440 2.533 7.385 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.638 4.544 9.257 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.549 3.060 9.461 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.188 4.014 10.946 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -6.377 2.813 11.413 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -3.727 2.354 10.332 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.891 1.155 10.858 1.00 0.00 H new ATOM 392 N SER A 29 -3.700 3.338 7.104 1.00 0.00 N ATOM 393 CA SER A 29 -2.657 4.170 6.539 1.00 0.00 C ATOM 394 C SER A 29 -2.503 3.889 5.051 1.00 0.00 C ATOM 395 O SER A 29 -2.661 2.751 4.601 1.00 0.00 O ATOM 396 CB SER A 29 -1.340 3.919 7.274 1.00 0.00 C ATOM 397 OG SER A 29 -1.579 3.436 8.586 1.00 0.00 O ATOM 0 H SER A 29 -3.493 2.339 7.087 1.00 0.00 H new ATOM 0 HA SER A 29 -2.932 5.218 6.660 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.741 3.197 6.719 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.763 4.843 7.321 1.00 0.00 H new ATOM 0 HG SER A 29 -0.724 3.280 9.038 1.00 0.00 H new ATOM 403 N SER A 30 -2.248 4.938 4.287 1.00 0.00 N ATOM 404 CA SER A 30 -2.117 4.813 2.850 1.00 0.00 C ATOM 405 C SER A 30 -0.671 5.027 2.424 1.00 0.00 C ATOM 406 O SER A 30 -0.002 5.949 2.897 1.00 0.00 O ATOM 407 CB SER A 30 -3.033 5.819 2.157 1.00 0.00 C ATOM 408 OG SER A 30 -4.202 6.059 2.925 1.00 0.00 O ATOM 0 H SER A 30 -2.128 5.887 4.642 1.00 0.00 H new ATOM 0 HA SER A 30 -2.412 3.806 2.556 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.498 6.756 2.001 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.312 5.444 1.172 1.00 0.00 H new ATOM 0 HG SER A 30 -4.644 6.872 2.603 1.00 0.00 H new ATOM 414 N TYR A 31 -0.182 4.141 1.570 1.00 0.00 N ATOM 415 CA TYR A 31 1.193 4.199 1.100 1.00 0.00 C ATOM 416 C TYR A 31 1.233 4.179 -0.430 1.00 0.00 C ATOM 417 O TYR A 31 0.249 4.516 -1.090 1.00 0.00 O ATOM 418 CB TYR A 31 1.999 3.020 1.653 1.00 0.00 C ATOM 419 CG TYR A 31 1.980 2.910 3.162 1.00 0.00 C ATOM 420 CD1 TYR A 31 2.660 3.825 3.952 1.00 0.00 C ATOM 421 CD2 TYR A 31 1.286 1.886 3.792 1.00 0.00 C ATOM 422 CE1 TYR A 31 2.650 3.723 5.329 1.00 0.00 C ATOM 423 CE2 TYR A 31 1.269 1.777 5.169 1.00 0.00 C ATOM 424 CZ TYR A 31 1.952 2.698 5.932 1.00 0.00 C ATOM 425 OH TYR A 31 1.937 2.593 7.305 1.00 0.00 O ATOM 0 H TYR A 31 -0.723 3.367 1.186 1.00 0.00 H new ATOM 0 HA TYR A 31 1.637 5.129 1.456 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.608 2.096 1.227 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.033 3.113 1.319 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.206 4.630 3.483 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.750 1.162 3.196 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.186 4.442 5.931 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.724 0.975 5.644 1.00 0.00 H new ATOM 0 HH TYR A 31 1.399 1.817 7.568 1.00 0.00 H new ATOM 435 N HIS A 32 2.343 3.707 -0.979 1.00 0.00 N ATOM 436 CA HIS A 32 2.498 3.551 -2.423 1.00 0.00 C ATOM 437 C HIS A 32 3.312 2.301 -2.706 1.00 0.00 C ATOM 438 O HIS A 32 3.825 1.685 -1.779 1.00 0.00 O ATOM 439 CB HIS A 32 3.203 4.763 -3.030 1.00 0.00 C ATOM 440 CG HIS A 32 2.278 5.842 -3.499 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.400 7.129 -3.063 1.00 0.00 N ATOM 442 CD2 HIS A 32 1.252 5.776 -4.376 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.459 7.822 -3.681 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.733 7.042 -4.493 1.00 0.00 N ATOM 0 H HIS A 32 3.161 3.421 -0.440 1.00 0.00 H new ATOM 0 HA HIS A 32 1.509 3.466 -2.872 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.884 5.181 -2.289 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.812 4.431 -3.871 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.905 4.892 -4.890 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.296 8.881 -3.548 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.049 7.331 -5.081 1.00 0.00 H new ATOM 452 N ILE A 33 3.470 1.948 -3.971 1.00 0.00 N ATOM 453 CA ILE A 33 4.232 0.755 -4.329 1.00 0.00 C ATOM 454 C ILE A 33 5.735 1.012 -4.256 1.00 0.00 C ATOM 455 O ILE A 33 6.537 0.081 -4.306 1.00 0.00 O ATOM 456 CB ILE A 33 3.884 0.250 -5.746 1.00 0.00 C ATOM 457 CG1 ILE A 33 3.985 1.385 -6.772 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.490 -0.360 -5.763 1.00 0.00 C ATOM 459 CD1 ILE A 33 3.978 0.906 -8.208 1.00 0.00 C ATOM 0 H ILE A 33 3.086 2.463 -4.763 1.00 0.00 H new ATOM 0 HA ILE A 33 3.956 -0.010 -3.603 1.00 0.00 H new ATOM 0 HB ILE A 33 4.606 -0.520 -6.020 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.153 2.073 -6.623 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.901 1.948 -6.590 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.259 -0.711 -6.769 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.451 -1.199 -5.068 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.760 0.392 -5.465 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.052 1.763 -8.878 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.826 0.241 -8.374 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.051 0.369 -8.408 1.00 0.00 H new ATOM 470 N HIS A 34 6.114 2.279 -4.170 1.00 0.00 N ATOM 471 CA HIS A 34 7.528 2.644 -4.147 1.00 0.00 C ATOM 472 C HIS A 34 7.876 3.471 -2.910 1.00 0.00 C ATOM 473 O HIS A 34 9.024 3.890 -2.743 1.00 0.00 O ATOM 474 CB HIS A 34 7.911 3.413 -5.420 1.00 0.00 C ATOM 475 CG HIS A 34 6.938 4.486 -5.820 1.00 0.00 C ATOM 476 ND1 HIS A 34 6.163 5.284 -5.049 1.00 0.00 N flip ATOM 477 CD2 HIS A 34 6.711 4.790 -7.140 1.00 0.00 C flip ATOM 478 CE1 HIS A 34 5.449 6.089 -5.895 1.00 0.00 C flip ATOM 479 NE2 HIS A 34 5.810 5.757 -7.141 1.00 0.00 N flip ATOM 0 H HIS A 34 5.470 3.068 -4.115 1.00 0.00 H new ATOM 0 HA HIS A 34 8.102 1.718 -4.106 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.891 3.866 -5.274 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.007 2.704 -6.242 1.00 0.00 H new ATOM 0 HD1 HIS A 34 6.119 5.285 -4.030 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.174 4.332 -8.002 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.733 6.846 -5.612 1.00 0.00 H new ATOM 487 N CYS A 35 6.889 3.702 -2.051 1.00 0.00 N ATOM 488 CA CYS A 35 7.097 4.499 -0.846 1.00 0.00 C ATOM 489 C CYS A 35 7.265 3.605 0.386 1.00 0.00 C ATOM 490 O CYS A 35 7.379 4.091 1.513 1.00 0.00 O ATOM 491 CB CYS A 35 5.940 5.489 -0.657 1.00 0.00 C ATOM 492 SG CYS A 35 5.743 6.654 -2.051 1.00 0.00 S ATOM 0 H CYS A 35 5.939 3.350 -2.166 1.00 0.00 H new ATOM 0 HA CYS A 35 8.019 5.067 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.013 4.931 -0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.103 6.056 0.260 1.00 0.00 H new ATOM 497 N LEU A 36 7.382 2.306 0.159 1.00 0.00 N ATOM 498 CA LEU A 36 7.668 1.376 1.242 1.00 0.00 C ATOM 499 C LEU A 36 9.112 0.913 1.155 1.00 0.00 C ATOM 500 O LEU A 36 9.911 1.481 0.410 1.00 0.00 O ATOM 501 CB LEU A 36 6.734 0.159 1.200 1.00 0.00 C ATOM 502 CG LEU A 36 5.551 0.258 0.239 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.483 -0.978 -0.647 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.256 0.425 1.018 1.00 0.00 C ATOM 0 H LEU A 36 7.284 1.873 -0.759 1.00 0.00 H new ATOM 0 HA LEU A 36 7.502 1.898 2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.323 -0.718 0.931 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.348 -0.013 2.205 1.00 0.00 H new ATOM 0 HG LEU A 36 5.690 1.131 -0.398 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.635 -0.893 -1.326 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.403 -1.063 -1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.362 -1.865 -0.025 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.419 0.495 0.323 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.112 -0.434 1.674 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.306 1.334 1.617 1.00 0.00 H new ATOM 516 N ASN A 37 9.425 -0.162 1.859 1.00 0.00 N ATOM 517 CA ASN A 37 10.760 -0.738 1.812 1.00 0.00 C ATOM 518 C ASN A 37 10.940 -1.549 0.524 1.00 0.00 C ATOM 519 O ASN A 37 11.795 -1.212 -0.298 1.00 0.00 O ATOM 520 CB ASN A 37 11.023 -1.599 3.060 1.00 0.00 C ATOM 521 CG ASN A 37 12.326 -2.374 2.983 1.00 0.00 C ATOM 522 OD1 ASN A 37 12.331 -3.583 2.761 1.00 0.00 O ATOM 523 ND2 ASN A 37 13.438 -1.686 3.180 1.00 0.00 N ATOM 0 H ASN A 37 8.773 -0.654 2.470 1.00 0.00 H new ATOM 0 HA ASN A 37 11.493 0.069 1.809 1.00 0.00 H new ATOM 0 HB2 ASN A 37 11.040 -0.957 3.940 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.198 -2.299 3.192 1.00 0.00 H new ATOM 0 HD21 ASN A 37 14.342 -2.158 3.150 1.00 0.00 H new ATOM 0 HD22 ASN A 37 13.392 -0.683 3.361 1.00 0.00 H new ATOM 530 N PRO A 38 10.078 -2.552 0.258 1.00 0.00 N ATOM 531 CA PRO A 38 10.114 -3.288 -0.995 1.00 0.00 C ATOM 532 C PRO A 38 9.299 -2.585 -2.084 1.00 0.00 C ATOM 533 O PRO A 38 8.091 -2.399 -1.946 1.00 0.00 O ATOM 534 CB PRO A 38 9.480 -4.623 -0.618 1.00 0.00 C ATOM 535 CG PRO A 38 8.517 -4.304 0.482 1.00 0.00 C ATOM 536 CD PRO A 38 8.965 -3.009 1.113 1.00 0.00 C ATOM 0 HA PRO A 38 11.119 -3.381 -1.406 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.969 -5.071 -1.470 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.234 -5.337 -0.287 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.504 -4.210 0.090 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.499 -5.105 1.221 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.157 -2.278 1.138 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.290 -3.160 2.142 1.00 0.00 H new ATOM 544 N PRO A 39 9.955 -2.127 -3.157 1.00 0.00 N ATOM 545 CA PRO A 39 9.290 -1.410 -4.233 1.00 0.00 C ATOM 546 C PRO A 39 8.706 -2.357 -5.282 1.00 0.00 C ATOM 547 O PRO A 39 9.402 -2.808 -6.192 1.00 0.00 O ATOM 548 CB PRO A 39 10.403 -0.546 -4.838 1.00 0.00 C ATOM 549 CG PRO A 39 11.694 -1.010 -4.222 1.00 0.00 C ATOM 550 CD PRO A 39 11.393 -2.233 -3.394 1.00 0.00 C ATOM 0 HA PRO A 39 8.441 -0.829 -3.872 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.431 -0.654 -5.922 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.231 0.510 -4.627 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.425 -1.243 -4.996 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.126 -0.225 -3.601 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.648 -3.151 -3.924 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.956 -2.237 -2.461 1.00 0.00 H new ATOM 558 N LEU A 40 7.428 -2.665 -5.134 1.00 0.00 N ATOM 559 CA LEU A 40 6.746 -3.567 -6.054 1.00 0.00 C ATOM 560 C LEU A 40 6.274 -2.810 -7.291 1.00 0.00 C ATOM 561 O LEU A 40 5.862 -1.656 -7.200 1.00 0.00 O ATOM 562 CB LEU A 40 5.553 -4.247 -5.366 1.00 0.00 C ATOM 563 CG LEU A 40 5.073 -3.592 -4.066 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.555 -3.541 -4.023 1.00 0.00 C ATOM 565 CD2 LEU A 40 5.611 -4.345 -2.859 1.00 0.00 C ATOM 0 H LEU A 40 6.839 -2.304 -4.384 1.00 0.00 H new ATOM 0 HA LEU A 40 7.454 -4.337 -6.361 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.719 -4.273 -6.068 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.822 -5.281 -5.152 1.00 0.00 H new ATOM 0 HG LEU A 40 5.454 -2.571 -4.036 1.00 0.00 H new ATOM 0 HD11 LEU A 40 3.233 -3.073 -3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.186 -2.960 -4.868 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.155 -4.554 -4.077 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.260 -3.866 -1.945 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.258 -5.376 -2.887 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.701 -4.334 -2.879 1.00 0.00 H new ATOM 577 N PRO A 41 6.431 -3.411 -8.481 1.00 0.00 N ATOM 578 CA PRO A 41 6.075 -2.762 -9.744 1.00 0.00 C ATOM 579 C PRO A 41 4.594 -2.924 -10.090 1.00 0.00 C ATOM 580 O PRO A 41 4.044 -2.171 -10.895 1.00 0.00 O ATOM 581 CB PRO A 41 6.946 -3.496 -10.760 1.00 0.00 C ATOM 582 CG PRO A 41 7.117 -4.867 -10.196 1.00 0.00 C ATOM 583 CD PRO A 41 7.071 -4.724 -8.694 1.00 0.00 C ATOM 0 HA PRO A 41 6.237 -1.684 -9.714 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.469 -3.528 -11.740 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.907 -2.999 -10.889 1.00 0.00 H new ATOM 0 HG2 PRO A 41 6.327 -5.531 -10.546 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.064 -5.302 -10.515 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.496 -5.528 -8.234 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.070 -4.757 -8.259 1.00 0.00 H new ATOM 591 N GLU A 42 3.954 -3.908 -9.472 1.00 0.00 N ATOM 592 CA GLU A 42 2.540 -4.170 -9.708 1.00 0.00 C ATOM 593 C GLU A 42 1.712 -3.661 -8.539 1.00 0.00 C ATOM 594 O GLU A 42 2.176 -3.660 -7.398 1.00 0.00 O ATOM 595 CB GLU A 42 2.297 -5.669 -9.902 1.00 0.00 C ATOM 596 CG GLU A 42 3.472 -6.409 -10.520 1.00 0.00 C ATOM 597 CD GLU A 42 3.491 -6.313 -12.030 1.00 0.00 C ATOM 598 OE1 GLU A 42 2.481 -6.674 -12.665 1.00 0.00 O ATOM 599 OE2 GLU A 42 4.520 -5.884 -12.591 1.00 0.00 O ATOM 0 H GLU A 42 4.393 -4.539 -8.802 1.00 0.00 H new ATOM 0 HA GLU A 42 2.239 -3.646 -10.615 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.065 -6.117 -8.936 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.420 -5.806 -10.535 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.402 -6.003 -10.122 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.431 -7.458 -10.227 1.00 0.00 H new ATOM 606 N ILE A 43 0.478 -3.265 -8.816 1.00 0.00 N ATOM 607 CA ILE A 43 -0.416 -2.798 -7.768 1.00 0.00 C ATOM 608 C ILE A 43 -1.392 -3.896 -7.371 1.00 0.00 C ATOM 609 O ILE A 43 -2.227 -4.325 -8.169 1.00 0.00 O ATOM 610 CB ILE A 43 -1.206 -1.535 -8.177 1.00 0.00 C ATOM 611 CG1 ILE A 43 -1.636 -1.610 -9.641 1.00 0.00 C ATOM 612 CG2 ILE A 43 -0.373 -0.287 -7.934 1.00 0.00 C ATOM 613 CD1 ILE A 43 -2.964 -0.936 -9.914 1.00 0.00 C ATOM 0 H ILE A 43 0.075 -3.258 -9.753 1.00 0.00 H new ATOM 0 HA ILE A 43 0.215 -2.534 -6.919 1.00 0.00 H new ATOM 0 HB ILE A 43 -2.104 -1.482 -7.561 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.868 -1.148 -10.261 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.700 -2.656 -9.940 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.944 0.594 -8.227 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.119 -0.219 -6.876 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.542 -0.340 -8.524 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.208 -1.027 -10.973 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.743 -1.413 -9.320 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.899 0.119 -9.646 1.00 0.00 H new ATOM 624 N PRO A 44 -1.248 -4.419 -6.152 1.00 0.00 N ATOM 625 CA PRO A 44 -2.096 -5.495 -5.645 1.00 0.00 C ATOM 626 C PRO A 44 -3.515 -5.014 -5.372 1.00 0.00 C ATOM 627 O PRO A 44 -3.744 -4.192 -4.481 1.00 0.00 O ATOM 628 CB PRO A 44 -1.422 -5.917 -4.335 1.00 0.00 C ATOM 629 CG PRO A 44 -0.075 -5.276 -4.353 1.00 0.00 C ATOM 630 CD PRO A 44 -0.216 -4.037 -5.184 1.00 0.00 C ATOM 0 HA PRO A 44 -2.189 -6.309 -6.364 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.001 -5.588 -3.472 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.339 -7.002 -4.268 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.254 -5.032 -3.343 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.671 -5.948 -4.778 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.520 -3.179 -4.584 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.720 -3.768 -5.674 1.00 0.00 H new ATOM 638 N ASN A 45 -4.460 -5.509 -6.149 1.00 0.00 N ATOM 639 CA ASN A 45 -5.850 -5.112 -5.994 1.00 0.00 C ATOM 640 C ASN A 45 -6.517 -5.896 -4.870 1.00 0.00 C ATOM 641 O ASN A 45 -6.339 -7.110 -4.748 1.00 0.00 O ATOM 642 CB ASN A 45 -6.624 -5.297 -7.306 1.00 0.00 C ATOM 643 CG ASN A 45 -6.923 -6.753 -7.624 1.00 0.00 C ATOM 644 OD1 ASN A 45 -6.016 -7.535 -7.917 1.00 0.00 O ATOM 645 ND2 ASN A 45 -8.191 -7.136 -7.560 1.00 0.00 N ATOM 0 H ASN A 45 -4.293 -6.186 -6.893 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.866 -4.054 -5.733 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.562 -4.744 -7.248 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.049 -4.864 -8.124 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.442 -8.105 -7.756 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.916 -6.462 -7.314 1.00 0.00 H new ATOM 652 N GLY A 46 -7.224 -5.182 -4.010 1.00 0.00 N ATOM 653 CA GLY A 46 -7.896 -5.815 -2.896 1.00 0.00 C ATOM 654 C GLY A 46 -7.072 -5.791 -1.629 1.00 0.00 C ATOM 655 O GLY A 46 -6.495 -4.762 -1.272 1.00 0.00 O ATOM 0 H GLY A 46 -7.345 -4.171 -4.064 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.846 -5.312 -2.716 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -8.127 -6.848 -3.155 1.00 0.00 H new ATOM 659 N GLU A 47 -7.009 -6.934 -0.966 1.00 0.00 N ATOM 660 CA GLU A 47 -6.262 -7.084 0.274 1.00 0.00 C ATOM 661 C GLU A 47 -4.767 -7.175 -0.013 1.00 0.00 C ATOM 662 O GLU A 47 -4.233 -8.259 -0.268 1.00 0.00 O ATOM 663 CB GLU A 47 -6.744 -8.337 1.006 1.00 0.00 C ATOM 664 CG GLU A 47 -6.246 -8.452 2.434 1.00 0.00 C ATOM 665 CD GLU A 47 -6.331 -9.868 2.954 1.00 0.00 C ATOM 666 OE1 GLU A 47 -7.456 -10.365 3.161 1.00 0.00 O ATOM 667 OE2 GLU A 47 -5.273 -10.500 3.154 1.00 0.00 O ATOM 0 H GLU A 47 -7.476 -7.787 -1.273 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.433 -6.212 0.905 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.834 -8.345 1.011 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.422 -9.217 0.449 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.213 -8.109 2.486 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.833 -7.795 3.076 1.00 0.00 H new ATOM 674 N TRP A 48 -4.099 -6.033 0.012 1.00 0.00 N ATOM 675 CA TRP A 48 -2.676 -5.984 -0.263 1.00 0.00 C ATOM 676 C TRP A 48 -1.889 -6.109 1.029 1.00 0.00 C ATOM 677 O TRP A 48 -0.921 -6.869 1.108 1.00 0.00 O ATOM 678 CB TRP A 48 -2.338 -4.687 -1.011 1.00 0.00 C ATOM 679 CG TRP A 48 -0.967 -4.149 -0.739 1.00 0.00 C ATOM 680 CD1 TRP A 48 0.218 -4.645 -1.189 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.647 -3.002 0.050 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.256 -3.873 -0.734 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.750 -2.860 0.033 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.410 -2.083 0.765 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.402 -1.834 0.707 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.765 -1.068 1.438 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.627 -0.946 1.404 1.00 0.00 C ATOM 0 H TRP A 48 -4.521 -5.128 0.220 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.397 -6.823 -0.900 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.439 -4.864 -2.082 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.072 -3.927 -0.743 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.325 -5.519 -1.814 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.244 -4.029 -0.935 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.487 -2.164 0.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.478 -1.741 0.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.346 -0.353 2.002 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.101 -0.135 1.938 1.00 0.00 H new ATOM 698 N LEU A 49 -2.346 -5.365 2.023 1.00 0.00 N ATOM 699 CA LEU A 49 -1.727 -5.303 3.351 1.00 0.00 C ATOM 700 C LEU A 49 -0.378 -4.601 3.287 1.00 0.00 C ATOM 701 O LEU A 49 0.467 -4.928 2.452 1.00 0.00 O ATOM 702 CB LEU A 49 -1.554 -6.697 3.981 1.00 0.00 C ATOM 703 CG LEU A 49 -2.839 -7.508 4.172 1.00 0.00 C ATOM 704 CD1 LEU A 49 -2.558 -8.761 4.985 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.906 -6.666 4.847 1.00 0.00 C ATOM 0 H LEU A 49 -3.172 -4.774 1.935 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.405 -4.731 3.984 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.872 -7.275 3.357 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.074 -6.579 4.952 1.00 0.00 H new ATOM 0 HG LEU A 49 -3.207 -7.806 3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.481 -9.327 5.112 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.824 -9.376 4.464 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.167 -8.480 5.963 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.811 -7.259 4.974 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.547 -6.338 5.823 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.127 -5.795 4.230 1.00 0.00 H new ATOM 717 N CYS A 50 -0.179 -3.638 4.173 1.00 0.00 N ATOM 718 CA CYS A 50 1.071 -2.904 4.226 1.00 0.00 C ATOM 719 C CYS A 50 2.240 -3.865 4.455 1.00 0.00 C ATOM 720 O CYS A 50 2.050 -4.971 4.966 1.00 0.00 O ATOM 721 CB CYS A 50 1.014 -1.855 5.336 1.00 0.00 C ATOM 722 SG CYS A 50 1.241 -2.536 7.006 1.00 0.00 S ATOM 0 H CYS A 50 -0.869 -3.348 4.865 1.00 0.00 H new ATOM 0 HA CYS A 50 1.224 -2.396 3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.783 -1.104 5.153 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.052 -1.344 5.290 1.00 0.00 H new ATOM 727 N PRO A 51 3.462 -3.461 4.077 1.00 0.00 N ATOM 728 CA PRO A 51 4.658 -4.302 4.213 1.00 0.00 C ATOM 729 C PRO A 51 4.943 -4.685 5.663 1.00 0.00 C ATOM 730 O PRO A 51 5.721 -5.599 5.933 1.00 0.00 O ATOM 731 CB PRO A 51 5.786 -3.425 3.656 1.00 0.00 C ATOM 732 CG PRO A 51 5.249 -2.037 3.684 1.00 0.00 C ATOM 733 CD PRO A 51 3.774 -2.167 3.458 1.00 0.00 C ATOM 0 HA PRO A 51 4.544 -5.251 3.689 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.688 -3.511 4.262 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.054 -3.724 2.642 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.458 -1.556 4.640 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.711 -1.423 2.911 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.220 -1.352 3.924 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.525 -2.156 2.397 1.00 0.00 H new ATOM 741 N ARG A 52 4.265 -4.030 6.591 1.00 0.00 N ATOM 742 CA ARG A 52 4.414 -4.349 7.998 1.00 0.00 C ATOM 743 C ARG A 52 3.477 -5.485 8.387 1.00 0.00 C ATOM 744 O ARG A 52 3.800 -6.298 9.253 1.00 0.00 O ATOM 745 CB ARG A 52 4.141 -3.115 8.852 1.00 0.00 C ATOM 746 CG ARG A 52 4.939 -1.901 8.408 1.00 0.00 C ATOM 747 CD ARG A 52 4.042 -0.698 8.171 1.00 0.00 C ATOM 748 NE ARG A 52 4.812 0.540 8.053 1.00 0.00 N ATOM 749 CZ ARG A 52 5.042 1.375 9.066 1.00 0.00 C ATOM 750 NH1 ARG A 52 4.584 1.099 10.283 1.00 0.00 N ATOM 751 NH2 ARG A 52 5.751 2.480 8.865 1.00 0.00 N ATOM 0 H ARG A 52 3.607 -3.276 6.394 1.00 0.00 H new ATOM 0 HA ARG A 52 5.440 -4.673 8.175 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.078 -2.879 8.811 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.378 -3.339 9.892 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.683 -1.657 9.166 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.482 -2.137 7.493 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.460 -0.852 7.262 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.332 -0.607 8.993 1.00 0.00 H new ATOM 0 HE ARG A 52 5.197 0.779 7.139 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.053 0.244 10.446 1.00 0.00 H new ATOM 0 HH12 ARG A 52 4.764 1.743 11.054 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.118 2.688 7.937 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.928 3.120 9.639 1.00 0.00 H new ATOM 765 N CYS A 53 2.353 -5.583 7.687 1.00 0.00 N ATOM 766 CA CYS A 53 1.417 -6.672 7.904 1.00 0.00 C ATOM 767 C CYS A 53 1.804 -7.890 7.072 1.00 0.00 C ATOM 768 O CYS A 53 1.896 -9.001 7.596 1.00 0.00 O ATOM 769 CB CYS A 53 -0.010 -6.222 7.583 1.00 0.00 C ATOM 770 SG CYS A 53 -0.720 -5.090 8.822 1.00 0.00 S ATOM 0 H CYS A 53 2.070 -4.920 6.965 1.00 0.00 H new ATOM 0 HA CYS A 53 1.457 -6.957 8.955 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.016 -5.731 6.610 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.648 -7.102 7.500 1.00 0.00 H new ATOM 775 N THR A 54 2.114 -7.670 5.801 1.00 0.00 N ATOM 776 CA THR A 54 2.549 -8.760 4.939 1.00 0.00 C ATOM 777 C THR A 54 4.040 -9.035 5.137 1.00 0.00 C ATOM 778 O THR A 54 4.907 -8.312 4.638 1.00 0.00 O ATOM 779 CB THR A 54 2.224 -8.502 3.442 1.00 0.00 C ATOM 780 OG1 THR A 54 2.720 -9.580 2.637 1.00 0.00 O ATOM 781 CG2 THR A 54 2.804 -7.186 2.944 1.00 0.00 C ATOM 0 H THR A 54 2.073 -6.757 5.348 1.00 0.00 H new ATOM 0 HA THR A 54 1.986 -9.646 5.231 1.00 0.00 H new ATOM 0 HB THR A 54 1.139 -8.440 3.355 1.00 0.00 H new ATOM 0 HG1 THR A 54 2.509 -9.409 1.695 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.550 -7.051 1.893 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.390 -6.363 3.526 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.888 -7.201 3.056 1.00 0.00 H new ATOM 789 N CYS A 55 4.331 -10.025 5.963 1.00 0.00 N ATOM 790 CA CYS A 55 5.702 -10.346 6.316 1.00 0.00 C ATOM 791 C CYS A 55 5.853 -11.839 6.581 1.00 0.00 C ATOM 792 O CYS A 55 5.043 -12.431 7.297 1.00 0.00 O ATOM 793 CB CYS A 55 6.125 -9.551 7.554 1.00 0.00 C ATOM 794 SG CYS A 55 6.935 -7.979 7.184 1.00 0.00 S ATOM 0 H CYS A 55 3.632 -10.623 6.403 1.00 0.00 H new ATOM 0 HA CYS A 55 6.346 -10.075 5.479 1.00 0.00 H new ATOM 0 HB2 CYS A 55 5.244 -9.358 8.166 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.800 -10.163 8.152 1.00 0.00 H new ATOM 0 HG CYS A 55 6.075 -7.163 6.651 1.00 0.00 H new ATOM 800 N PRO A 56 6.875 -12.469 5.982 1.00 0.00 N ATOM 801 CA PRO A 56 7.135 -13.900 6.152 1.00 0.00 C ATOM 802 C PRO A 56 7.812 -14.211 7.488 1.00 0.00 C ATOM 803 O PRO A 56 9.044 -14.223 7.585 1.00 0.00 O ATOM 804 CB PRO A 56 8.066 -14.229 4.987 1.00 0.00 C ATOM 805 CG PRO A 56 8.781 -12.954 4.694 1.00 0.00 C ATOM 806 CD PRO A 56 7.845 -11.834 5.070 1.00 0.00 C ATOM 0 HA PRO A 56 6.216 -14.487 6.158 1.00 0.00 H new ATOM 0 HB2 PRO A 56 8.765 -15.022 5.252 1.00 0.00 H new ATOM 0 HB3 PRO A 56 7.505 -14.576 4.119 1.00 0.00 H new ATOM 0 HG2 PRO A 56 9.708 -12.891 5.264 1.00 0.00 H new ATOM 0 HG3 PRO A 56 9.050 -12.895 3.639 1.00 0.00 H new ATOM 0 HD2 PRO A 56 8.376 -11.017 5.559 1.00 0.00 H new ATOM 0 HD3 PRO A 56 7.352 -11.414 4.193 1.00 0.00 H new ATOM 814 N ALA A 57 6.991 -14.445 8.513 1.00 0.00 N ATOM 815 CA ALA A 57 7.469 -14.746 9.862 1.00 0.00 C ATOM 816 C ALA A 57 8.399 -13.650 10.382 1.00 0.00 C ATOM 817 O ALA A 57 9.589 -13.880 10.600 1.00 0.00 O ATOM 818 CB ALA A 57 8.163 -16.102 9.897 1.00 0.00 C ATOM 0 H ALA A 57 5.974 -14.431 8.430 1.00 0.00 H new ATOM 0 HA ALA A 57 6.601 -14.785 10.520 1.00 0.00 H new ATOM 0 HB1 ALA A 57 8.511 -16.307 10.909 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.461 -16.878 9.591 1.00 0.00 H new ATOM 0 HB3 ALA A 57 9.014 -16.093 9.216 1.00 0.00 H new ATOM 824 N LEU A 58 7.857 -12.455 10.557 1.00 0.00 N ATOM 825 CA LEU A 58 8.643 -11.324 11.025 1.00 0.00 C ATOM 826 C LEU A 58 8.245 -10.933 12.441 1.00 0.00 C ATOM 827 O LEU A 58 7.067 -10.713 12.727 1.00 0.00 O ATOM 828 CB LEU A 58 8.459 -10.130 10.085 1.00 0.00 C ATOM 829 CG LEU A 58 9.460 -8.992 10.278 1.00 0.00 C ATOM 830 CD1 LEU A 58 10.230 -8.738 8.993 1.00 0.00 C ATOM 831 CD2 LEU A 58 8.749 -7.728 10.736 1.00 0.00 C ATOM 0 H LEU A 58 6.875 -12.243 10.382 1.00 0.00 H new ATOM 0 HA LEU A 58 9.692 -11.619 11.031 1.00 0.00 H new ATOM 0 HB2 LEU A 58 8.528 -10.483 9.056 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.452 -9.734 10.219 1.00 0.00 H new ATOM 0 HG LEU A 58 10.170 -9.284 11.052 1.00 0.00 H new ATOM 0 HD11 LEU A 58 10.939 -7.924 9.148 1.00 0.00 H new ATOM 0 HD12 LEU A 58 10.771 -9.641 8.708 1.00 0.00 H new ATOM 0 HD13 LEU A 58 9.534 -8.466 8.199 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.478 -6.928 10.868 1.00 0.00 H new ATOM 0 HD22 LEU A 58 8.016 -7.431 9.986 1.00 0.00 H new ATOM 0 HD23 LEU A 58 8.243 -7.918 11.683 1.00 0.00 H new ATOM 843 N LYS A 59 9.235 -10.794 13.308 1.00 0.00 N ATOM 844 CA LYS A 59 8.994 -10.368 14.673 1.00 0.00 C ATOM 845 C LYS A 59 9.217 -8.866 14.801 1.00 0.00 C ATOM 846 O LYS A 59 10.051 -8.293 14.099 1.00 0.00 O ATOM 847 CB LYS A 59 9.912 -11.122 15.634 1.00 0.00 C ATOM 848 CG LYS A 59 9.194 -11.681 16.848 1.00 0.00 C ATOM 849 CD LYS A 59 9.392 -10.795 18.066 1.00 0.00 C ATOM 850 CE LYS A 59 10.061 -11.553 19.198 1.00 0.00 C ATOM 851 NZ LYS A 59 10.266 -10.696 20.395 1.00 0.00 N ATOM 0 H LYS A 59 10.215 -10.971 13.088 1.00 0.00 H new ATOM 0 HA LYS A 59 7.959 -10.593 14.932 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.392 -11.940 15.098 1.00 0.00 H new ATOM 0 HB3 LYS A 59 10.704 -10.452 15.968 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.130 -11.773 16.632 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.564 -12.684 17.062 1.00 0.00 H new ATOM 0 HD2 LYS A 59 10.000 -9.932 17.795 1.00 0.00 H new ATOM 0 HD3 LYS A 59 8.428 -10.414 18.401 1.00 0.00 H new ATOM 0 HE2 LYS A 59 9.450 -12.414 19.469 1.00 0.00 H new ATOM 0 HE3 LYS A 59 11.023 -11.938 18.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 10.725 -11.251 21.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.870 -9.887 20.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 9.346 -10.349 20.735 1.00 0.00 H new ATOM 865 N GLY A 60 8.446 -8.231 15.670 1.00 0.00 N ATOM 866 CA GLY A 60 8.552 -6.798 15.849 1.00 0.00 C ATOM 867 C GLY A 60 7.298 -6.079 15.400 1.00 0.00 C ATOM 868 O GLY A 60 7.371 -5.009 14.792 1.00 0.00 O ATOM 0 H GLY A 60 7.746 -8.684 16.257 1.00 0.00 H new ATOM 0 HA2 GLY A 60 8.741 -6.576 16.899 1.00 0.00 H new ATOM 0 HA3 GLY A 60 9.407 -6.424 15.285 1.00 0.00 H new ATOM 872 N LYS A 61 6.150 -6.683 15.674 1.00 0.00 N ATOM 873 CA LYS A 61 4.869 -6.111 15.278 1.00 0.00 C ATOM 874 C LYS A 61 4.357 -5.150 16.344 1.00 0.00 C ATOM 875 O LYS A 61 4.152 -3.961 16.028 1.00 0.00 O ATOM 876 CB LYS A 61 3.846 -7.223 15.036 1.00 0.00 C ATOM 877 CG LYS A 61 2.527 -6.736 14.458 1.00 0.00 C ATOM 878 CD LYS A 61 1.519 -7.867 14.355 1.00 0.00 C ATOM 879 CE LYS A 61 0.158 -7.366 13.902 1.00 0.00 C ATOM 880 NZ LYS A 61 -0.270 -8.007 12.630 1.00 0.00 N ATOM 881 OXT LYS A 61 4.175 -5.585 17.502 1.00 0.00 O ATOM 0 H LYS A 61 6.079 -7.571 16.170 1.00 0.00 H new ATOM 0 HA LYS A 61 5.012 -5.555 14.352 1.00 0.00 H new ATOM 0 HB2 LYS A 61 4.278 -7.959 14.358 1.00 0.00 H new ATOM 0 HB3 LYS A 61 3.651 -7.734 15.979 1.00 0.00 H new ATOM 0 HG2 LYS A 61 2.123 -5.942 15.086 1.00 0.00 H new ATOM 0 HG3 LYS A 61 2.697 -6.306 13.471 1.00 0.00 H new ATOM 0 HD2 LYS A 61 1.883 -8.617 13.652 1.00 0.00 H new ATOM 0 HD3 LYS A 61 1.422 -8.358 15.323 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -0.581 -7.568 14.678 1.00 0.00 H new ATOM 0 HE3 LYS A 61 0.194 -6.285 13.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -1.203 -7.640 12.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 0.422 -7.793 11.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -0.329 -9.037 12.763 1.00 0.00 H new TER 895 LYS A 61 HETATM 896 ZN ZN A 62 -0.812 -3.048 7.832 1.00 0.00 ZN HETATM 897 ZN ZN A 63 3.749 7.811 -1.760 1.00 0.00 ZN