USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 463 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 32 HIS :FLIP no HD1:sc= -2.71! C(o=-3.4!,f=-2.7!) USER MOD Set 1.2: A 33 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 15 THR OG1 : rot 132:sc= 1.21 USER MOD Set 2.2: A 17 SER OG : rot 91:sc= 2.3 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 170:sc=-0.000467 (180deg=-0.139) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0.785 K(o=0.78,f=-0.05) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 16:sc= 0.0603 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= -0.0775 USER MOD Single : A 44 ASN : amide:sc= -0.309 X(o=-0.31,f=-0.0022) USER MOD Single : A 47 GLN : amide:sc= -0.238 X(o=-0.24,f=-0.46) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.00797 USER MOD Single : A 54 HIS : no HE2:sc= -0.994 K(o=-0.99,f=-1.6) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS :FLIP no HE2:sc= 0.178 F(o=-0.89,f=0.18) USER MOD Single : A 63 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.721 -13.719 1.317 1.00 0.00 N ATOM 2 CA GLY A 1 -4.042 -14.149 1.836 1.00 0.00 C ATOM 3 C GLY A 1 -3.981 -15.563 2.302 1.00 0.00 C ATOM 4 O GLY A 1 -3.973 -16.502 1.511 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.779 -12.732 0.996 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.010 -13.797 2.072 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.447 -14.327 0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.345 -13.501 2.658 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.797 -14.049 1.056 1.00 0.00 H new ATOM 10 N ASP A 2 -3.942 -15.772 3.628 1.00 0.00 N ATOM 11 CA ASP A 2 -3.624 -17.063 4.217 1.00 0.00 C ATOM 12 C ASP A 2 -4.170 -17.115 5.641 1.00 0.00 C ATOM 13 O ASP A 2 -3.576 -17.686 6.551 1.00 0.00 O ATOM 14 CB ASP A 2 -2.085 -17.285 4.289 1.00 0.00 C ATOM 15 CG ASP A 2 -1.464 -17.550 2.928 1.00 0.00 C ATOM 16 OD1 ASP A 2 -1.431 -18.630 2.366 1.00 0.00 O ATOM 17 OD2 ASP A 2 -0.852 -16.456 2.372 1.00 0.00 O ATOM 0 H ASP A 2 -4.132 -15.042 4.315 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.072 -17.836 3.593 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.616 -16.407 4.732 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.874 -18.126 4.949 1.00 0.00 H new ATOM 23 N ASP A 3 -5.362 -16.529 5.844 1.00 0.00 N ATOM 24 CA ASP A 3 -6.099 -16.482 7.096 1.00 0.00 C ATOM 25 C ASP A 3 -5.419 -15.677 8.191 1.00 0.00 C ATOM 26 O ASP A 3 -5.305 -16.076 9.354 1.00 0.00 O ATOM 27 CB ASP A 3 -6.527 -17.865 7.610 1.00 0.00 C ATOM 28 CG ASP A 3 -7.185 -18.621 6.488 1.00 0.00 C ATOM 29 OD1 ASP A 3 -8.176 -18.266 5.877 1.00 0.00 O ATOM 30 OD2 ASP A 3 -6.523 -19.766 6.182 1.00 0.00 O ATOM 0 H ASP A 3 -5.856 -16.052 5.090 1.00 0.00 H new ATOM 0 HA ASP A 3 -7.008 -15.940 6.835 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -5.661 -18.415 7.978 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.216 -17.759 8.448 1.00 0.00 H new ATOM 36 N VAL A 4 -4.969 -14.484 7.803 1.00 0.00 N ATOM 37 CA VAL A 4 -4.303 -13.543 8.659 1.00 0.00 C ATOM 38 C VAL A 4 -4.533 -12.162 8.103 1.00 0.00 C ATOM 39 O VAL A 4 -4.598 -11.957 6.893 1.00 0.00 O ATOM 40 CB VAL A 4 -2.829 -13.889 8.821 1.00 0.00 C ATOM 41 CG1 VAL A 4 -2.051 -13.837 7.490 1.00 0.00 C ATOM 42 CG2 VAL A 4 -2.162 -13.016 9.895 1.00 0.00 C ATOM 0 H VAL A 4 -5.069 -14.148 6.845 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.716 -13.583 9.667 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.792 -14.925 9.159 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.007 -14.093 7.669 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.484 -14.549 6.787 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.112 -12.832 7.072 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.111 -13.289 9.985 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -2.241 -11.966 9.612 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.660 -13.172 10.852 1.00 0.00 H new ATOM 52 N LYS A 5 -4.681 -11.154 8.978 1.00 0.00 N ATOM 53 CA LYS A 5 -4.834 -9.757 8.626 1.00 0.00 C ATOM 54 C LYS A 5 -3.488 -9.114 8.392 1.00 0.00 C ATOM 55 O LYS A 5 -3.114 -8.107 8.989 1.00 0.00 O ATOM 56 CB LYS A 5 -5.577 -8.996 9.742 1.00 0.00 C ATOM 57 CG LYS A 5 -7.017 -9.478 9.939 1.00 0.00 C ATOM 58 CD LYS A 5 -7.718 -8.749 11.096 1.00 0.00 C ATOM 59 CE LYS A 5 -9.180 -9.165 11.287 1.00 0.00 C ATOM 60 NZ LYS A 5 -9.281 -10.616 11.535 1.00 0.00 N ATOM 0 H LYS A 5 -4.696 -11.310 9.986 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.417 -9.706 7.707 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.030 -9.110 10.678 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.585 -7.932 9.505 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.580 -9.322 9.019 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.016 -10.550 10.134 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.171 -8.940 12.019 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.675 -7.675 10.917 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.613 -8.617 12.124 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.757 -8.901 10.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -10.251 -10.851 11.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.047 -11.134 10.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.616 -10.887 12.288 1.00 0.00 H new ATOM 74 N SER A 6 -2.714 -9.738 7.509 1.00 0.00 N ATOM 75 CA SER A 6 -1.501 -9.217 6.910 1.00 0.00 C ATOM 76 C SER A 6 -1.694 -7.912 6.157 1.00 0.00 C ATOM 77 O SER A 6 -2.801 -7.503 5.803 1.00 0.00 O ATOM 78 CB SER A 6 -0.796 -10.268 6.013 1.00 0.00 C ATOM 79 OG SER A 6 -1.668 -10.864 5.056 1.00 0.00 O ATOM 0 H SER A 6 -2.935 -10.677 7.176 1.00 0.00 H new ATOM 0 HA SER A 6 -0.850 -8.990 7.754 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.035 -9.793 5.492 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.371 -11.049 6.644 1.00 0.00 H new ATOM 0 HG SER A 6 -1.169 -11.515 4.520 1.00 0.00 H new ATOM 85 N ALA A 7 -0.589 -7.192 5.898 1.00 0.00 N ATOM 86 CA ALA A 7 -0.598 -6.068 4.993 1.00 0.00 C ATOM 87 C ALA A 7 -0.793 -6.504 3.542 1.00 0.00 C ATOM 88 O ALA A 7 -0.254 -7.505 3.079 1.00 0.00 O ATOM 89 CB ALA A 7 0.713 -5.269 5.126 1.00 0.00 C ATOM 0 H ALA A 7 0.322 -7.384 6.315 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.443 -5.436 5.267 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.695 -4.423 4.438 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.814 -4.904 6.148 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.558 -5.914 4.886 1.00 0.00 H new ATOM 95 N CYS A 8 -1.611 -5.748 2.804 1.00 0.00 N ATOM 96 CA CYS A 8 -1.867 -5.967 1.398 1.00 0.00 C ATOM 97 C CYS A 8 -1.552 -4.721 0.609 1.00 0.00 C ATOM 98 O CYS A 8 -1.496 -3.611 1.135 1.00 0.00 O ATOM 99 CB CYS A 8 -3.338 -6.344 1.136 1.00 0.00 C ATOM 100 SG CYS A 8 -3.681 -8.102 1.411 1.00 0.00 S ATOM 0 H CYS A 8 -2.120 -4.951 3.187 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.227 -6.792 1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.981 -5.749 1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.596 -6.086 0.109 1.00 0.00 H new ATOM 105 N CYS A 9 -1.345 -4.893 -0.707 1.00 0.00 N ATOM 106 CA CYS A 9 -1.064 -3.801 -1.607 1.00 0.00 C ATOM 107 C CYS A 9 -1.616 -4.165 -2.973 1.00 0.00 C ATOM 108 O CYS A 9 -1.445 -5.284 -3.441 1.00 0.00 O ATOM 109 CB CYS A 9 0.469 -3.614 -1.707 1.00 0.00 C ATOM 110 SG CYS A 9 1.016 -2.234 -2.759 1.00 0.00 S ATOM 0 H CYS A 9 -1.372 -5.805 -1.163 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.519 -2.878 -1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.867 -3.464 -0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.907 -4.536 -2.089 1.00 0.00 H new ATOM 115 N ASP A 10 -2.317 -3.249 -3.670 1.00 0.00 N ATOM 116 CA ASP A 10 -2.815 -3.561 -5.003 1.00 0.00 C ATOM 117 C ASP A 10 -1.765 -3.362 -6.094 1.00 0.00 C ATOM 118 O ASP A 10 -1.624 -4.189 -6.990 1.00 0.00 O ATOM 119 CB ASP A 10 -4.059 -2.727 -5.340 1.00 0.00 C ATOM 120 CG ASP A 10 -5.150 -2.981 -4.324 1.00 0.00 C ATOM 121 OD1 ASP A 10 -5.466 -2.218 -3.436 1.00 0.00 O ATOM 122 OD2 ASP A 10 -5.747 -4.200 -4.476 1.00 0.00 O ATOM 0 H ASP A 10 -2.542 -2.313 -3.334 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.076 -4.619 -4.981 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.803 -1.668 -5.352 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.416 -2.980 -6.338 1.00 0.00 H new ATOM 128 N THR A 11 -0.979 -2.270 -6.019 1.00 0.00 N ATOM 129 CA THR A 11 -0.151 -1.802 -7.123 1.00 0.00 C ATOM 130 C THR A 11 0.932 -0.931 -6.535 1.00 0.00 C ATOM 131 O THR A 11 0.684 -0.083 -5.673 1.00 0.00 O ATOM 132 CB THR A 11 -0.873 -0.868 -8.107 1.00 0.00 C ATOM 133 OG1 THR A 11 -2.154 -1.349 -8.481 1.00 0.00 O ATOM 134 CG2 THR A 11 -0.078 -0.700 -9.407 1.00 0.00 C ATOM 0 H THR A 11 -0.908 -1.692 -5.182 1.00 0.00 H new ATOM 0 HA THR A 11 0.181 -2.697 -7.649 1.00 0.00 H new ATOM 0 HB THR A 11 -0.969 0.078 -7.574 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.571 -0.719 -9.105 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.618 -0.033 -10.080 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.900 -0.275 -9.183 1.00 0.00 H new ATOM 0 HG23 THR A 11 0.049 -1.672 -9.884 1.00 0.00 H new ATOM 142 N CYS A 12 2.176 -1.089 -7.006 1.00 0.00 N ATOM 143 CA CYS A 12 3.348 -0.599 -6.337 1.00 0.00 C ATOM 144 C CYS A 12 4.514 -0.414 -7.260 1.00 0.00 C ATOM 145 O CYS A 12 4.526 -0.859 -8.404 1.00 0.00 O ATOM 146 CB CYS A 12 3.757 -1.580 -5.211 1.00 0.00 C ATOM 147 SG CYS A 12 4.267 -3.245 -5.749 1.00 0.00 S ATOM 0 H CYS A 12 2.380 -1.573 -7.881 1.00 0.00 H new ATOM 0 HA CYS A 12 3.089 0.378 -5.930 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.577 -1.134 -4.648 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.918 -1.683 -4.523 1.00 0.00 H new ATOM 152 N LEU A 13 5.517 0.291 -6.738 1.00 0.00 N ATOM 153 CA LEU A 13 6.561 0.884 -7.521 1.00 0.00 C ATOM 154 C LEU A 13 7.724 1.005 -6.574 1.00 0.00 C ATOM 155 O LEU A 13 7.671 1.632 -5.512 1.00 0.00 O ATOM 156 CB LEU A 13 6.080 2.270 -8.009 1.00 0.00 C ATOM 157 CG LEU A 13 7.029 3.168 -8.837 1.00 0.00 C ATOM 158 CD1 LEU A 13 8.072 3.908 -7.988 1.00 0.00 C ATOM 159 CD2 LEU A 13 7.681 2.435 -10.015 1.00 0.00 C ATOM 0 H LEU A 13 5.614 0.460 -5.737 1.00 0.00 H new ATOM 0 HA LEU A 13 6.835 0.306 -8.404 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.182 2.110 -8.605 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.781 2.839 -7.128 1.00 0.00 H new ATOM 0 HG LEU A 13 6.378 3.932 -9.261 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.702 4.518 -8.636 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.565 4.549 -7.266 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.690 3.183 -7.458 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.334 3.121 -10.554 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.266 1.595 -9.642 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.907 2.067 -10.688 1.00 0.00 H new ATOM 171 N CYS A 14 8.790 0.273 -6.917 1.00 0.00 N ATOM 172 CA CYS A 14 10.072 0.337 -6.279 1.00 0.00 C ATOM 173 C CYS A 14 10.983 1.298 -6.994 1.00 0.00 C ATOM 174 O CYS A 14 11.001 1.391 -8.221 1.00 0.00 O ATOM 175 CB CYS A 14 10.732 -1.046 -6.100 1.00 0.00 C ATOM 176 SG CYS A 14 9.777 -2.235 -5.077 1.00 0.00 S ATOM 0 H CYS A 14 8.762 -0.403 -7.681 1.00 0.00 H new ATOM 0 HA CYS A 14 9.898 0.716 -5.272 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.894 -1.485 -7.085 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.714 -0.907 -5.648 1.00 0.00 H new ATOM 181 N THR A 15 11.781 2.055 -6.241 1.00 0.00 N ATOM 182 CA THR A 15 12.736 2.977 -6.820 1.00 0.00 C ATOM 183 C THR A 15 14.024 2.281 -7.183 1.00 0.00 C ATOM 184 O THR A 15 14.509 1.382 -6.503 1.00 0.00 O ATOM 185 CB THR A 15 13.091 4.144 -5.916 1.00 0.00 C ATOM 186 OG1 THR A 15 13.563 3.710 -4.644 1.00 0.00 O ATOM 187 CG2 THR A 15 11.815 4.957 -5.685 1.00 0.00 C ATOM 0 H THR A 15 11.778 2.041 -5.221 1.00 0.00 H new ATOM 0 HA THR A 15 12.233 3.364 -7.706 1.00 0.00 H new ATOM 0 HB THR A 15 13.879 4.724 -6.396 1.00 0.00 H new ATOM 0 HG1 THR A 15 14.386 4.192 -4.418 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.036 5.805 -5.037 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.436 5.319 -6.641 1.00 0.00 H new ATOM 0 HG23 THR A 15 11.062 4.326 -5.212 1.00 0.00 H new ATOM 195 N ARG A 16 14.651 2.716 -8.284 1.00 0.00 N ATOM 196 CA ARG A 16 15.995 2.293 -8.644 1.00 0.00 C ATOM 197 C ARG A 16 17.078 3.071 -7.915 1.00 0.00 C ATOM 198 O ARG A 16 18.246 3.070 -8.305 1.00 0.00 O ATOM 199 CB ARG A 16 16.215 2.364 -10.164 1.00 0.00 C ATOM 200 CG ARG A 16 15.248 1.466 -10.939 1.00 0.00 C ATOM 201 CD ARG A 16 15.541 1.438 -12.438 1.00 0.00 C ATOM 202 NE ARG A 16 14.446 0.646 -13.076 1.00 0.00 N ATOM 203 CZ ARG A 16 14.077 0.822 -14.378 1.00 0.00 C ATOM 204 NH1 ARG A 16 14.812 1.605 -15.216 1.00 0.00 N ATOM 205 NH2 ARG A 16 12.947 0.212 -14.834 1.00 0.00 N ATOM 0 H ARG A 16 14.234 3.371 -8.945 1.00 0.00 H new ATOM 0 HA ARG A 16 16.079 1.254 -8.324 1.00 0.00 H new ATOM 0 HB2 ARG A 16 16.095 3.395 -10.497 1.00 0.00 H new ATOM 0 HB3 ARG A 16 17.240 2.072 -10.394 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.304 0.452 -10.543 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.228 1.815 -10.779 1.00 0.00 H new ATOM 0 HD2 ARG A 16 15.575 2.449 -12.844 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.512 0.983 -12.634 1.00 0.00 H new ATOM 0 HE ARG A 16 13.956 -0.053 -12.517 1.00 0.00 H new ATOM 0 HH11 ARG A 16 15.652 2.070 -14.873 1.00 0.00 H new ATOM 0 HH12 ARG A 16 14.522 1.726 -16.186 1.00 0.00 H new ATOM 0 HH21 ARG A 16 12.390 -0.366 -14.205 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.658 0.334 -15.805 1.00 0.00 H new ATOM 219 N SER A 17 16.709 3.789 -6.844 1.00 0.00 N ATOM 220 CA SER A 17 17.609 4.493 -5.948 1.00 0.00 C ATOM 221 C SER A 17 18.568 3.578 -5.197 1.00 0.00 C ATOM 222 O SER A 17 18.495 2.350 -5.251 1.00 0.00 O ATOM 223 CB SER A 17 16.860 5.451 -4.974 1.00 0.00 C ATOM 224 OG SER A 17 16.018 4.769 -4.046 1.00 0.00 O ATOM 0 H SER A 17 15.730 3.893 -6.576 1.00 0.00 H new ATOM 0 HA SER A 17 18.225 5.109 -6.603 1.00 0.00 H new ATOM 0 HB2 SER A 17 17.592 6.042 -4.423 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.258 6.150 -5.555 1.00 0.00 H new ATOM 0 HG SER A 17 16.525 4.566 -3.232 1.00 0.00 H new ATOM 230 N GLN A 18 19.485 4.175 -4.433 1.00 0.00 N ATOM 231 CA GLN A 18 20.534 3.499 -3.716 1.00 0.00 C ATOM 232 C GLN A 18 20.887 4.438 -2.570 1.00 0.00 C ATOM 233 O GLN A 18 21.639 5.392 -2.773 1.00 0.00 O ATOM 234 CB GLN A 18 21.796 3.334 -4.608 1.00 0.00 C ATOM 235 CG GLN A 18 21.707 2.234 -5.689 1.00 0.00 C ATOM 236 CD GLN A 18 21.647 0.847 -5.063 1.00 0.00 C ATOM 237 OE1 GLN A 18 22.689 0.239 -4.801 1.00 0.00 O ATOM 238 NE2 GLN A 18 20.434 0.309 -4.825 1.00 0.00 N ATOM 0 H GLN A 18 19.506 5.186 -4.301 1.00 0.00 H new ATOM 0 HA GLN A 18 20.216 2.508 -3.393 1.00 0.00 H new ATOM 0 HB2 GLN A 18 22.000 4.286 -5.099 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.649 3.118 -3.964 1.00 0.00 H new ATOM 0 HG2 GLN A 18 20.822 2.396 -6.304 1.00 0.00 H new ATOM 0 HG3 GLN A 18 22.571 2.300 -6.350 1.00 0.00 H new ATOM 0 HE21 GLN A 18 19.590 0.835 -5.052 1.00 0.00 H new ATOM 0 HE22 GLN A 18 20.361 -0.624 -4.418 1.00 0.00 H new ATOM 247 N PRO A 19 20.346 4.269 -1.368 1.00 0.00 N ATOM 248 CA PRO A 19 19.539 3.136 -0.907 1.00 0.00 C ATOM 249 C PRO A 19 18.157 3.044 -1.569 1.00 0.00 C ATOM 250 O PRO A 19 17.608 4.082 -1.950 1.00 0.00 O ATOM 251 CB PRO A 19 19.409 3.387 0.605 1.00 0.00 C ATOM 252 CG PRO A 19 19.563 4.900 0.756 1.00 0.00 C ATOM 253 CD PRO A 19 20.591 5.246 -0.311 1.00 0.00 C ATOM 0 HA PRO A 19 20.009 2.187 -1.164 1.00 0.00 H new ATOM 0 HB2 PRO A 19 18.445 3.046 0.982 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.177 2.852 1.164 1.00 0.00 H new ATOM 0 HG2 PRO A 19 18.619 5.420 0.592 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.908 5.173 1.753 1.00 0.00 H new ATOM 0 HD2 PRO A 19 20.463 6.266 -0.673 1.00 0.00 H new ATOM 0 HD3 PRO A 19 21.608 5.170 0.075 1.00 0.00 H new ATOM 261 N PRO A 20 17.593 1.860 -1.790 1.00 0.00 N ATOM 262 CA PRO A 20 16.315 1.704 -2.472 1.00 0.00 C ATOM 263 C PRO A 20 15.132 2.030 -1.584 1.00 0.00 C ATOM 264 O PRO A 20 15.278 2.221 -0.378 1.00 0.00 O ATOM 265 CB PRO A 20 16.320 0.211 -2.835 1.00 0.00 C ATOM 266 CG PRO A 20 17.041 -0.446 -1.656 1.00 0.00 C ATOM 267 CD PRO A 20 18.126 0.578 -1.317 1.00 0.00 C ATOM 0 HA PRO A 20 16.212 2.379 -3.322 1.00 0.00 H new ATOM 0 HB2 PRO A 20 15.308 -0.176 -2.952 1.00 0.00 H new ATOM 0 HB3 PRO A 20 16.841 0.029 -3.775 1.00 0.00 H new ATOM 0 HG2 PRO A 20 16.369 -0.619 -0.815 1.00 0.00 H new ATOM 0 HG3 PRO A 20 17.466 -1.412 -1.928 1.00 0.00 H new ATOM 0 HD2 PRO A 20 18.325 0.604 -0.246 1.00 0.00 H new ATOM 0 HD3 PRO A 20 19.067 0.335 -1.810 1.00 0.00 H new ATOM 275 N THR A 21 13.927 2.065 -2.168 1.00 0.00 N ATOM 276 CA THR A 21 12.708 2.422 -1.462 1.00 0.00 C ATOM 277 C THR A 21 11.577 1.865 -2.281 1.00 0.00 C ATOM 278 O THR A 21 11.684 1.668 -3.488 1.00 0.00 O ATOM 279 CB THR A 21 12.585 3.948 -1.308 1.00 0.00 C ATOM 280 OG1 THR A 21 12.629 4.338 0.060 1.00 0.00 O ATOM 281 CG2 THR A 21 11.335 4.600 -1.921 1.00 0.00 C ATOM 0 H THR A 21 13.779 1.843 -3.152 1.00 0.00 H new ATOM 0 HA THR A 21 12.701 2.014 -0.451 1.00 0.00 H new ATOM 0 HB THR A 21 13.444 4.307 -1.874 1.00 0.00 H new ATOM 0 HG1 THR A 21 12.550 5.313 0.125 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.363 5.676 -1.747 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.312 4.406 -2.993 1.00 0.00 H new ATOM 0 HG23 THR A 21 10.442 4.181 -1.458 1.00 0.00 H new ATOM 289 N CYS A 22 10.450 1.526 -1.647 1.00 0.00 N ATOM 290 CA CYS A 22 9.317 1.015 -2.389 1.00 0.00 C ATOM 291 C CYS A 22 8.049 1.470 -1.728 1.00 0.00 C ATOM 292 O CYS A 22 8.050 1.884 -0.568 1.00 0.00 O ATOM 293 CB CYS A 22 9.393 -0.528 -2.548 1.00 0.00 C ATOM 294 SG CYS A 22 8.430 -1.195 -3.946 1.00 0.00 S ATOM 0 H CYS A 22 10.308 1.598 -0.639 1.00 0.00 H new ATOM 0 HA CYS A 22 9.333 1.417 -3.402 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.437 -0.816 -2.672 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.041 -0.993 -1.627 1.00 0.00 H new ATOM 299 N ARG A 23 6.931 1.411 -2.462 1.00 0.00 N ATOM 300 CA ARG A 23 5.696 1.991 -1.987 1.00 0.00 C ATOM 301 C ARG A 23 4.554 1.682 -2.942 1.00 0.00 C ATOM 302 O ARG A 23 4.722 1.508 -4.150 1.00 0.00 O ATOM 303 CB ARG A 23 5.793 3.540 -1.868 1.00 0.00 C ATOM 304 CG ARG A 23 5.074 4.156 -0.654 1.00 0.00 C ATOM 305 CD ARG A 23 4.786 5.647 -0.838 1.00 0.00 C ATOM 306 NE ARG A 23 3.712 5.754 -1.873 1.00 0.00 N ATOM 307 CZ ARG A 23 3.164 6.939 -2.274 1.00 0.00 C ATOM 308 NH1 ARG A 23 3.547 8.117 -1.708 1.00 0.00 N ATOM 309 NH2 ARG A 23 2.223 6.907 -3.261 1.00 0.00 N ATOM 0 H ARG A 23 6.869 0.968 -3.379 1.00 0.00 H new ATOM 0 HA ARG A 23 5.511 1.556 -1.005 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.846 3.819 -1.825 1.00 0.00 H new ATOM 0 HB3 ARG A 23 5.383 3.983 -2.775 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.137 3.627 -0.484 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.686 4.015 0.237 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.464 6.098 0.101 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.683 6.178 -1.156 1.00 0.00 H new ATOM 0 HE ARG A 23 3.370 4.895 -2.303 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.254 8.123 -0.972 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.127 8.993 -2.020 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.949 6.016 -3.676 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.793 7.774 -3.584 1.00 0.00 H new ATOM 323 N CYS A 24 3.337 1.567 -2.388 1.00 0.00 N ATOM 324 CA CYS A 24 2.108 1.348 -3.122 1.00 0.00 C ATOM 325 C CYS A 24 1.562 2.624 -3.741 1.00 0.00 C ATOM 326 O CYS A 24 1.184 3.565 -3.054 1.00 0.00 O ATOM 327 CB CYS A 24 1.011 0.750 -2.201 1.00 0.00 C ATOM 328 SG CYS A 24 1.560 -0.804 -1.433 1.00 0.00 S ATOM 0 H CYS A 24 3.190 1.628 -1.380 1.00 0.00 H new ATOM 0 HA CYS A 24 2.359 0.650 -3.921 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.754 1.470 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.106 0.571 -2.781 1.00 0.00 H new ATOM 333 N VAL A 25 1.548 2.701 -5.085 1.00 0.00 N ATOM 334 CA VAL A 25 0.892 3.735 -5.861 1.00 0.00 C ATOM 335 C VAL A 25 -0.614 3.795 -5.667 1.00 0.00 C ATOM 336 O VAL A 25 -1.252 4.839 -5.791 1.00 0.00 O ATOM 337 CB VAL A 25 1.310 3.715 -7.322 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.840 3.876 -7.366 1.00 0.00 C ATOM 339 CG2 VAL A 25 0.899 2.420 -8.035 1.00 0.00 C ATOM 0 H VAL A 25 2.017 2.010 -5.671 1.00 0.00 H new ATOM 0 HA VAL A 25 1.254 4.678 -5.451 1.00 0.00 H new ATOM 0 HB VAL A 25 0.805 4.527 -7.845 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.177 3.866 -8.402 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.120 4.822 -6.902 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.308 3.054 -6.824 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.222 2.459 -9.075 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.367 1.568 -7.541 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.185 2.311 -7.996 1.00 0.00 H new ATOM 349 N ASP A 26 -1.225 2.626 -5.390 1.00 0.00 N ATOM 350 CA ASP A 26 -2.646 2.485 -5.167 1.00 0.00 C ATOM 351 C ASP A 26 -2.931 2.450 -3.680 1.00 0.00 C ATOM 352 O ASP A 26 -2.096 2.072 -2.865 1.00 0.00 O ATOM 353 CB ASP A 26 -3.188 1.190 -5.825 1.00 0.00 C ATOM 354 CG ASP A 26 -4.682 1.248 -6.118 1.00 0.00 C ATOM 355 OD1 ASP A 26 -5.150 1.679 -7.154 1.00 0.00 O ATOM 356 OD2 ASP A 26 -5.488 0.767 -5.112 1.00 0.00 O ATOM 0 H ASP A 26 -0.718 1.744 -5.317 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.147 3.340 -5.620 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.648 1.009 -6.755 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.985 0.344 -5.169 1.00 0.00 H new ATOM 362 N VAL A 27 -4.160 2.811 -3.310 1.00 0.00 N ATOM 363 CA VAL A 27 -4.604 2.882 -1.939 1.00 0.00 C ATOM 364 C VAL A 27 -5.036 1.541 -1.394 1.00 0.00 C ATOM 365 O VAL A 27 -5.150 0.566 -2.136 1.00 0.00 O ATOM 366 CB VAL A 27 -5.710 3.929 -1.776 1.00 0.00 C ATOM 367 CG1 VAL A 27 -5.503 5.099 -2.753 1.00 0.00 C ATOM 368 CG2 VAL A 27 -7.127 3.365 -1.982 1.00 0.00 C ATOM 0 H VAL A 27 -4.884 3.066 -3.981 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.744 3.193 -1.346 1.00 0.00 H new ATOM 0 HB VAL A 27 -5.634 4.270 -0.744 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.300 5.830 -2.619 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.541 5.571 -2.556 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.521 4.726 -3.777 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.859 4.162 -1.851 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.213 2.955 -2.988 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.315 2.577 -1.252 1.00 0.00 H new ATOM 378 N ARG A 28 -5.295 1.485 -0.075 1.00 0.00 N ATOM 379 CA ARG A 28 -6.035 0.422 0.554 1.00 0.00 C ATOM 380 C ARG A 28 -7.294 0.976 1.180 1.00 0.00 C ATOM 381 O ARG A 28 -7.426 2.169 1.443 1.00 0.00 O ATOM 382 CB ARG A 28 -5.199 -0.269 1.642 1.00 0.00 C ATOM 383 CG ARG A 28 -4.123 -1.207 1.076 1.00 0.00 C ATOM 384 CD ARG A 28 -4.670 -2.359 0.225 1.00 0.00 C ATOM 385 NE ARG A 28 -5.553 -3.170 1.114 1.00 0.00 N ATOM 386 CZ ARG A 28 -6.834 -3.514 0.794 1.00 0.00 C ATOM 387 NH1 ARG A 28 -7.339 -3.346 -0.457 1.00 0.00 N ATOM 388 NH2 ARG A 28 -7.623 -4.015 1.782 1.00 0.00 N ATOM 0 H ARG A 28 -4.981 2.201 0.580 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.287 -0.311 -0.213 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.720 0.491 2.260 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.862 -0.839 2.293 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.430 -0.622 0.471 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.550 -1.624 1.904 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.228 -1.977 -0.630 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.857 -2.967 -0.171 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.179 -3.484 2.009 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.755 -2.951 -1.194 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.302 -3.615 -0.659 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.252 -4.123 2.726 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.586 -4.283 1.579 1.00 0.00 H new ATOM 402 N GLU A 29 -8.272 0.079 1.401 1.00 0.00 N ATOM 403 CA GLU A 29 -9.535 0.274 2.086 1.00 0.00 C ATOM 404 C GLU A 29 -9.466 0.888 3.471 1.00 0.00 C ATOM 405 O GLU A 29 -10.380 1.564 3.934 1.00 0.00 O ATOM 406 CB GLU A 29 -10.275 -1.069 2.074 1.00 0.00 C ATOM 407 CG GLU A 29 -11.813 -0.943 1.959 1.00 0.00 C ATOM 408 CD GLU A 29 -12.534 -0.688 3.276 1.00 0.00 C ATOM 409 OE1 GLU A 29 -13.299 0.225 3.535 1.00 0.00 O ATOM 410 OE2 GLU A 29 -12.266 -1.669 4.186 1.00 0.00 O ATOM 0 H GLU A 29 -8.177 -0.881 1.070 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.084 1.040 1.538 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.907 -1.667 1.240 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -10.033 -1.613 2.987 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.046 -0.131 1.270 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.206 -1.859 1.517 1.00 0.00 H new ATOM 418 N SER A 30 -8.316 0.684 4.119 1.00 0.00 N ATOM 419 CA SER A 30 -8.009 1.054 5.487 1.00 0.00 C ATOM 420 C SER A 30 -6.512 1.090 5.601 1.00 0.00 C ATOM 421 O SER A 30 -5.801 0.747 4.660 1.00 0.00 O ATOM 422 CB SER A 30 -8.511 0.025 6.545 1.00 0.00 C ATOM 423 OG SER A 30 -9.911 0.175 6.756 1.00 0.00 O ATOM 0 H SER A 30 -7.527 0.225 3.664 1.00 0.00 H new ATOM 0 HA SER A 30 -8.503 2.005 5.688 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.294 -0.989 6.208 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.977 0.170 7.484 1.00 0.00 H new ATOM 0 HG SER A 30 -10.296 0.707 6.029 1.00 0.00 H new ATOM 429 N CYS A 31 -5.971 1.509 6.760 1.00 0.00 N ATOM 430 CA CYS A 31 -4.545 1.449 7.005 1.00 0.00 C ATOM 431 C CYS A 31 -4.226 0.329 7.977 1.00 0.00 C ATOM 432 O CYS A 31 -4.833 0.226 9.040 1.00 0.00 O ATOM 433 CB CYS A 31 -4.018 2.798 7.553 1.00 0.00 C ATOM 434 SG CYS A 31 -2.290 3.124 7.067 1.00 0.00 S ATOM 0 H CYS A 31 -6.514 1.891 7.534 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.046 1.249 6.057 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.653 3.606 7.190 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.092 2.798 8.640 1.00 0.00 H new ATOM 439 N HIS A 32 -3.242 -0.522 7.645 1.00 0.00 N ATOM 440 CA HIS A 32 -2.758 -1.552 8.541 1.00 0.00 C ATOM 441 C HIS A 32 -1.548 -1.038 9.309 1.00 0.00 C ATOM 442 O HIS A 32 -1.221 0.147 9.318 1.00 0.00 O ATOM 443 CB HIS A 32 -2.447 -2.847 7.743 1.00 0.00 C ATOM 444 CG HIS A 32 -2.125 -4.069 8.533 1.00 0.00 C ATOM 445 ND1 HIS A 32 -1.032 -4.865 8.565 1.00 0.00 N flip ATOM 446 CD2 HIS A 32 -2.984 -4.515 9.488 1.00 0.00 C flip ATOM 447 CE1 HIS A 32 -1.241 -5.778 9.561 1.00 0.00 C flip ATOM 448 NE2 HIS A 32 -2.428 -5.539 10.100 1.00 0.00 N flip ATOM 0 H HIS A 32 -2.767 -0.504 6.743 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.527 -1.802 9.272 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -3.306 -3.069 7.111 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.607 -2.642 7.079 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -3.957 -4.100 9.707 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.557 -6.559 9.857 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -2.845 -6.065 10.868 1.00 0.00 H new ATOM 457 N SER A 33 -0.872 -1.937 10.026 1.00 0.00 N ATOM 458 CA SER A 33 0.184 -1.640 10.975 1.00 0.00 C ATOM 459 C SER A 33 1.485 -1.174 10.353 1.00 0.00 C ATOM 460 O SER A 33 2.100 -0.217 10.813 1.00 0.00 O ATOM 461 CB SER A 33 0.504 -2.896 11.825 1.00 0.00 C ATOM 462 OG SER A 33 -0.714 -3.506 12.261 1.00 0.00 O ATOM 0 H SER A 33 -1.060 -2.937 9.952 1.00 0.00 H new ATOM 0 HA SER A 33 -0.207 -0.818 11.575 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.087 -3.605 11.238 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.112 -2.619 12.686 1.00 0.00 H new ATOM 0 HG SER A 33 -0.508 -4.301 12.797 1.00 0.00 H new ATOM 468 N ALA A 34 1.956 -1.827 9.271 1.00 0.00 N ATOM 469 CA ALA A 34 3.274 -1.646 8.701 1.00 0.00 C ATOM 470 C ALA A 34 3.395 -0.448 7.768 1.00 0.00 C ATOM 471 O ALA A 34 3.994 -0.488 6.693 1.00 0.00 O ATOM 472 CB ALA A 34 3.709 -2.926 7.963 1.00 0.00 C ATOM 0 H ALA A 34 1.398 -2.514 8.765 1.00 0.00 H new ATOM 0 HA ALA A 34 3.936 -1.441 9.543 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.702 -2.781 7.537 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.733 -3.760 8.664 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.000 -3.144 7.164 1.00 0.00 H new ATOM 478 N CYS A 35 2.839 0.672 8.221 1.00 0.00 N ATOM 479 CA CYS A 35 2.933 1.981 7.630 1.00 0.00 C ATOM 480 C CYS A 35 3.430 2.946 8.694 1.00 0.00 C ATOM 481 O CYS A 35 3.290 2.698 9.885 1.00 0.00 O ATOM 482 CB CYS A 35 1.533 2.402 7.111 1.00 0.00 C ATOM 483 SG CYS A 35 1.440 4.087 6.419 1.00 0.00 S ATOM 0 H CYS A 35 2.274 0.677 9.070 1.00 0.00 H new ATOM 0 HA CYS A 35 3.627 1.984 6.789 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.218 1.693 6.345 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.819 2.323 7.931 1.00 0.00 H new ATOM 488 N ASP A 36 4.037 4.086 8.301 1.00 0.00 N ATOM 489 CA ASP A 36 4.299 5.178 9.236 1.00 0.00 C ATOM 490 C ASP A 36 3.179 6.212 9.170 1.00 0.00 C ATOM 491 O ASP A 36 2.483 6.447 10.153 1.00 0.00 O ATOM 492 CB ASP A 36 5.659 5.879 8.979 1.00 0.00 C ATOM 493 CG ASP A 36 6.863 5.139 9.556 1.00 0.00 C ATOM 494 OD1 ASP A 36 7.802 5.676 10.112 1.00 0.00 O ATOM 495 OD2 ASP A 36 6.807 3.780 9.393 1.00 0.00 O ATOM 0 H ASP A 36 4.350 4.265 7.347 1.00 0.00 H new ATOM 0 HA ASP A 36 4.342 4.731 10.229 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.798 5.994 7.904 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.625 6.882 9.405 1.00 0.00 H new ATOM 501 N LYS A 37 2.985 6.880 8.017 1.00 0.00 N ATOM 502 CA LYS A 37 2.016 7.944 7.878 1.00 0.00 C ATOM 503 C LYS A 37 0.761 7.493 7.160 1.00 0.00 C ATOM 504 O LYS A 37 0.683 7.498 5.930 1.00 0.00 O ATOM 505 CB LYS A 37 2.642 9.135 7.122 1.00 0.00 C ATOM 506 CG LYS A 37 1.813 10.426 7.190 1.00 0.00 C ATOM 507 CD LYS A 37 1.808 11.027 8.602 1.00 0.00 C ATOM 508 CE LYS A 37 1.222 12.438 8.672 1.00 0.00 C ATOM 509 NZ LYS A 37 1.398 12.970 10.035 1.00 0.00 N ATOM 0 H LYS A 37 3.506 6.684 7.162 1.00 0.00 H new ATOM 0 HA LYS A 37 1.729 8.248 8.885 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.633 9.330 7.531 1.00 0.00 H new ATOM 0 HB3 LYS A 37 2.777 8.857 6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.216 11.154 6.487 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.789 10.217 6.880 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.237 10.374 9.262 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.830 11.049 8.981 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.717 13.086 7.949 1.00 0.00 H new ATOM 0 HE3 LYS A 37 0.164 12.418 8.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.001 13.930 10.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.906 12.355 10.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.411 13.002 10.267 1.00 0.00 H new ATOM 523 N CYS A 38 -0.264 7.098 7.929 1.00 0.00 N ATOM 524 CA CYS A 38 -1.558 6.720 7.417 1.00 0.00 C ATOM 525 C CYS A 38 -2.432 7.945 7.267 1.00 0.00 C ATOM 526 O CYS A 38 -2.972 8.464 8.246 1.00 0.00 O ATOM 527 CB CYS A 38 -2.239 5.805 8.461 1.00 0.00 C ATOM 528 SG CYS A 38 -1.518 4.150 8.632 1.00 0.00 S ATOM 0 H CYS A 38 -0.199 7.036 8.945 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.433 6.223 6.455 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.204 6.300 9.431 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.291 5.699 8.195 1.00 0.00 H new ATOM 533 N VAL A 39 -2.622 8.448 6.040 1.00 0.00 N ATOM 534 CA VAL A 39 -3.598 9.483 5.790 1.00 0.00 C ATOM 535 C VAL A 39 -4.815 8.798 5.197 1.00 0.00 C ATOM 536 O VAL A 39 -4.669 7.796 4.499 1.00 0.00 O ATOM 537 CB VAL A 39 -3.061 10.562 4.880 1.00 0.00 C ATOM 538 CG1 VAL A 39 -1.707 11.053 5.402 1.00 0.00 C ATOM 539 CG2 VAL A 39 -2.842 10.069 3.465 1.00 0.00 C ATOM 0 H VAL A 39 -2.106 8.146 5.214 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.857 9.995 6.717 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.805 11.358 4.870 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.323 11.831 4.742 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.829 11.457 6.407 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.004 10.221 5.428 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.455 10.883 2.852 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.125 9.248 3.473 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.788 9.720 3.051 1.00 0.00 H new ATOM 549 N CYS A 40 -6.043 9.278 5.462 1.00 0.00 N ATOM 550 CA CYS A 40 -7.229 8.573 5.035 1.00 0.00 C ATOM 551 C CYS A 40 -8.369 9.515 4.719 1.00 0.00 C ATOM 552 O CYS A 40 -8.999 10.121 5.589 1.00 0.00 O ATOM 553 CB CYS A 40 -7.741 7.613 6.126 1.00 0.00 C ATOM 554 SG CYS A 40 -6.675 6.183 6.513 1.00 0.00 S ATOM 0 H CYS A 40 -6.223 10.146 5.967 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.931 8.024 4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -7.891 8.185 7.042 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.718 7.238 5.820 1.00 0.00 H new ATOM 559 N ALA A 41 -8.664 9.654 3.421 1.00 0.00 N ATOM 560 CA ALA A 41 -9.824 10.354 2.927 1.00 0.00 C ATOM 561 C ALA A 41 -11.155 9.698 3.251 1.00 0.00 C ATOM 562 O ALA A 41 -11.314 8.479 3.226 1.00 0.00 O ATOM 563 CB ALA A 41 -9.738 10.613 1.427 1.00 0.00 C ATOM 0 H ALA A 41 -8.080 9.269 2.679 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.804 11.300 3.469 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -10.632 11.142 1.097 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.858 11.219 1.212 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.663 9.663 0.898 1.00 0.00 H new ATOM 569 N TYR A 42 -12.177 10.532 3.490 1.00 0.00 N ATOM 570 CA TYR A 42 -13.474 10.127 3.991 1.00 0.00 C ATOM 571 C TYR A 42 -14.438 9.631 2.921 1.00 0.00 C ATOM 572 O TYR A 42 -15.611 9.353 3.170 1.00 0.00 O ATOM 573 CB TYR A 42 -14.103 11.319 4.754 1.00 0.00 C ATOM 574 CG TYR A 42 -14.339 12.542 3.884 1.00 0.00 C ATOM 575 CD1 TYR A 42 -15.503 12.660 3.097 1.00 0.00 C ATOM 576 CD2 TYR A 42 -13.401 13.586 3.848 1.00 0.00 C ATOM 577 CE1 TYR A 42 -15.723 13.795 2.304 1.00 0.00 C ATOM 578 CE2 TYR A 42 -13.636 14.733 3.079 1.00 0.00 C ATOM 579 CZ TYR A 42 -14.795 14.838 2.307 1.00 0.00 C ATOM 580 OH TYR A 42 -15.023 15.988 1.527 1.00 0.00 O ATOM 0 H TYR A 42 -12.109 11.537 3.331 1.00 0.00 H new ATOM 0 HA TYR A 42 -13.305 9.273 4.647 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -15.052 11.003 5.186 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -13.451 11.594 5.583 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -16.235 11.866 3.105 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.488 13.504 4.419 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -16.610 13.862 1.691 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.918 15.540 3.083 1.00 0.00 H new ATOM 0 HH TYR A 42 -14.280 16.616 1.645 1.00 0.00 H new ATOM 590 N SER A 43 -13.910 9.544 1.703 1.00 0.00 N ATOM 591 CA SER A 43 -14.531 9.432 0.398 1.00 0.00 C ATOM 592 C SER A 43 -15.422 8.223 0.151 1.00 0.00 C ATOM 593 O SER A 43 -15.914 7.549 1.052 1.00 0.00 O ATOM 594 CB SER A 43 -13.399 9.439 -0.665 1.00 0.00 C ATOM 595 OG SER A 43 -12.490 10.507 -0.401 1.00 0.00 O ATOM 0 H SER A 43 -12.895 9.552 1.603 1.00 0.00 H new ATOM 0 HA SER A 43 -15.212 10.281 0.334 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.869 8.487 -0.650 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.825 9.551 -1.662 1.00 0.00 H new ATOM 0 HG SER A 43 -11.778 10.504 -1.074 1.00 0.00 H new ATOM 601 N ASN A 44 -15.659 7.899 -1.125 1.00 0.00 N ATOM 602 CA ASN A 44 -16.551 6.851 -1.527 1.00 0.00 C ATOM 603 C ASN A 44 -16.017 6.261 -2.835 1.00 0.00 C ATOM 604 O ASN A 44 -16.239 6.834 -3.904 1.00 0.00 O ATOM 605 CB ASN A 44 -17.951 7.472 -1.738 1.00 0.00 C ATOM 606 CG ASN A 44 -19.049 6.447 -1.991 1.00 0.00 C ATOM 607 OD1 ASN A 44 -19.899 6.203 -1.136 1.00 0.00 O ATOM 608 ND2 ASN A 44 -19.056 5.826 -3.187 1.00 0.00 N ATOM 0 H ASN A 44 -15.218 8.379 -1.909 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.620 6.063 -0.777 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -18.213 8.061 -0.859 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -17.909 8.161 -2.582 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -19.777 5.137 -3.399 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -18.340 6.045 -3.880 1.00 0.00 H new ATOM 615 N PRO A 45 -15.336 5.124 -2.815 1.00 0.00 N ATOM 616 CA PRO A 45 -14.982 4.354 -1.625 1.00 0.00 C ATOM 617 C PRO A 45 -13.949 5.084 -0.768 1.00 0.00 C ATOM 618 O PRO A 45 -13.248 5.943 -1.307 1.00 0.00 O ATOM 619 CB PRO A 45 -14.438 3.047 -2.218 1.00 0.00 C ATOM 620 CG PRO A 45 -13.815 3.466 -3.551 1.00 0.00 C ATOM 621 CD PRO A 45 -14.755 4.570 -4.036 1.00 0.00 C ATOM 0 HA PRO A 45 -15.819 4.191 -0.946 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -13.699 2.589 -1.560 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -15.233 2.315 -2.363 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -12.796 3.831 -3.424 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -13.771 2.635 -4.255 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.215 5.331 -4.599 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -15.526 4.172 -4.696 1.00 0.00 H new ATOM 629 N PRO A 46 -13.849 4.861 0.538 1.00 0.00 N ATOM 630 CA PRO A 46 -12.897 5.577 1.373 1.00 0.00 C ATOM 631 C PRO A 46 -11.483 5.172 1.041 1.00 0.00 C ATOM 632 O PRO A 46 -11.261 4.117 0.449 1.00 0.00 O ATOM 633 CB PRO A 46 -13.272 5.158 2.794 1.00 0.00 C ATOM 634 CG PRO A 46 -13.836 3.749 2.622 1.00 0.00 C ATOM 635 CD PRO A 46 -14.562 3.818 1.278 1.00 0.00 C ATOM 0 HA PRO A 46 -12.937 6.657 1.231 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -12.405 5.164 3.455 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.009 5.833 3.229 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -13.046 2.998 2.613 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.516 3.487 3.433 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -14.524 2.862 0.755 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -15.615 4.070 1.406 1.00 0.00 H new ATOM 643 N GLN A 47 -10.503 6.023 1.350 1.00 0.00 N ATOM 644 CA GLN A 47 -9.156 5.807 0.903 1.00 0.00 C ATOM 645 C GLN A 47 -8.257 5.847 2.101 1.00 0.00 C ATOM 646 O GLN A 47 -8.572 6.480 3.103 1.00 0.00 O ATOM 647 CB GLN A 47 -8.712 6.924 -0.074 1.00 0.00 C ATOM 648 CG GLN A 47 -9.662 7.209 -1.260 1.00 0.00 C ATOM 649 CD GLN A 47 -9.572 6.143 -2.343 1.00 0.00 C ATOM 650 OE1 GLN A 47 -8.822 6.264 -3.313 1.00 0.00 O ATOM 651 NE2 GLN A 47 -10.321 5.039 -2.169 1.00 0.00 N ATOM 0 H GLN A 47 -10.633 6.865 1.910 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.101 4.847 0.390 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.586 7.846 0.494 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.733 6.660 -0.474 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.687 7.267 -0.895 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.421 8.181 -1.690 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.935 4.962 -1.358 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -10.275 4.279 -2.848 1.00 0.00 H new ATOM 660 N CYS A 48 -7.076 5.242 1.979 1.00 0.00 N ATOM 661 CA CYS A 48 -6.062 5.316 2.990 1.00 0.00 C ATOM 662 C CYS A 48 -4.781 4.986 2.281 1.00 0.00 C ATOM 663 O CYS A 48 -4.639 3.977 1.589 1.00 0.00 O ATOM 664 CB CYS A 48 -6.215 4.287 4.131 1.00 0.00 C ATOM 665 SG CYS A 48 -7.457 4.664 5.412 1.00 0.00 S ATOM 0 H CYS A 48 -6.810 4.687 1.165 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.112 6.302 3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.464 3.323 3.688 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.247 4.173 4.619 1.00 0.00 H new ATOM 670 N GLN A 49 -3.829 5.911 2.403 1.00 0.00 N ATOM 671 CA GLN A 49 -2.585 5.894 1.701 1.00 0.00 C ATOM 672 C GLN A 49 -1.472 5.977 2.706 1.00 0.00 C ATOM 673 O GLN A 49 -1.506 6.755 3.660 1.00 0.00 O ATOM 674 CB GLN A 49 -2.517 7.085 0.719 1.00 0.00 C ATOM 675 CG GLN A 49 -3.287 6.803 -0.580 1.00 0.00 C ATOM 676 CD GLN A 49 -3.170 7.944 -1.591 1.00 0.00 C ATOM 677 OE1 GLN A 49 -2.088 8.361 -2.009 1.00 0.00 O ATOM 678 NE2 GLN A 49 -4.329 8.483 -2.015 1.00 0.00 N ATOM 0 H GLN A 49 -3.926 6.716 3.022 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.491 4.974 1.124 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.927 7.974 1.198 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.475 7.302 0.483 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.910 5.884 -1.029 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.338 6.636 -0.346 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.217 8.127 -1.660 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.319 9.247 -2.691 1.00 0.00 H new ATOM 687 N CYS A 50 -0.424 5.166 2.496 1.00 0.00 N ATOM 688 CA CYS A 50 0.796 5.292 3.262 1.00 0.00 C ATOM 689 C CYS A 50 1.668 6.315 2.575 1.00 0.00 C ATOM 690 O CYS A 50 2.408 6.015 1.650 1.00 0.00 O ATOM 691 CB CYS A 50 1.562 3.954 3.444 1.00 0.00 C ATOM 692 SG CYS A 50 2.716 4.051 4.848 1.00 0.00 S ATOM 0 H CYS A 50 -0.410 4.421 1.800 1.00 0.00 H new ATOM 0 HA CYS A 50 0.532 5.608 4.271 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.852 3.143 3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.111 3.718 2.533 1.00 0.00 H new ATOM 697 N TYR A 51 1.526 7.587 2.989 1.00 0.00 N ATOM 698 CA TYR A 51 2.275 8.733 2.491 1.00 0.00 C ATOM 699 C TYR A 51 3.777 8.557 2.479 1.00 0.00 C ATOM 700 O TYR A 51 4.488 8.969 1.567 1.00 0.00 O ATOM 701 CB TYR A 51 1.867 10.044 3.230 1.00 0.00 C ATOM 702 CG TYR A 51 1.065 10.898 2.285 1.00 0.00 C ATOM 703 CD1 TYR A 51 -0.062 10.341 1.658 1.00 0.00 C ATOM 704 CD2 TYR A 51 1.450 12.206 1.939 1.00 0.00 C ATOM 705 CE1 TYR A 51 -0.749 11.041 0.666 1.00 0.00 C ATOM 706 CE2 TYR A 51 0.745 12.917 0.964 1.00 0.00 C ATOM 707 CZ TYR A 51 -0.340 12.326 0.308 1.00 0.00 C ATOM 708 OH TYR A 51 -1.014 13.017 -0.714 1.00 0.00 O ATOM 0 H TYR A 51 0.854 7.845 3.712 1.00 0.00 H new ATOM 0 HA TYR A 51 1.993 8.814 1.441 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.281 9.811 4.119 1.00 0.00 H new ATOM 0 HB3 TYR A 51 2.754 10.581 3.565 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.401 9.357 1.948 1.00 0.00 H new ATOM 0 HD2 TYR A 51 2.296 12.664 2.430 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -1.598 10.588 0.175 1.00 0.00 H new ATOM 0 HE2 TYR A 51 1.039 13.926 0.716 1.00 0.00 H new ATOM 0 HH TYR A 51 -0.604 13.899 -0.838 1.00 0.00 H new ATOM 718 N ASP A 52 4.278 7.908 3.533 1.00 0.00 N ATOM 719 CA ASP A 52 5.687 7.665 3.735 1.00 0.00 C ATOM 720 C ASP A 52 6.146 6.477 2.904 1.00 0.00 C ATOM 721 O ASP A 52 5.403 5.536 2.639 1.00 0.00 O ATOM 722 CB ASP A 52 5.982 7.420 5.242 1.00 0.00 C ATOM 723 CG ASP A 52 7.478 7.379 5.521 1.00 0.00 C ATOM 724 OD1 ASP A 52 8.315 8.076 4.980 1.00 0.00 O ATOM 725 OD2 ASP A 52 7.813 6.442 6.451 1.00 0.00 O ATOM 0 H ASP A 52 3.693 7.533 4.280 1.00 0.00 H new ATOM 0 HA ASP A 52 6.241 8.546 3.412 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.522 8.209 5.836 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.527 6.480 5.554 1.00 0.00 H new ATOM 731 N THR A 53 7.424 6.495 2.508 1.00 0.00 N ATOM 732 CA THR A 53 8.083 5.386 1.849 1.00 0.00 C ATOM 733 C THR A 53 8.208 4.166 2.743 1.00 0.00 C ATOM 734 O THR A 53 8.106 4.218 3.966 1.00 0.00 O ATOM 735 CB THR A 53 9.469 5.756 1.329 1.00 0.00 C ATOM 736 OG1 THR A 53 10.175 6.537 2.284 1.00 0.00 O ATOM 737 CG2 THR A 53 9.310 6.626 0.076 1.00 0.00 C ATOM 0 H THR A 53 8.032 7.302 2.644 1.00 0.00 H new ATOM 0 HA THR A 53 7.439 5.141 1.004 1.00 0.00 H new ATOM 0 HB THR A 53 10.012 4.834 1.123 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.061 6.762 1.932 1.00 0.00 H new ATOM 0 HG21 THR A 53 10.294 6.897 -0.306 1.00 0.00 H new ATOM 0 HG22 THR A 53 8.766 6.069 -0.687 1.00 0.00 H new ATOM 0 HG23 THR A 53 8.757 7.531 0.329 1.00 0.00 H new ATOM 745 N HIS A 54 8.437 2.993 2.140 1.00 0.00 N ATOM 746 CA HIS A 54 8.628 1.773 2.875 1.00 0.00 C ATOM 747 C HIS A 54 9.639 1.014 2.043 1.00 0.00 C ATOM 748 O HIS A 54 10.372 1.605 1.251 1.00 0.00 O ATOM 749 CB HIS A 54 7.301 0.976 3.044 1.00 0.00 C ATOM 750 CG HIS A 54 7.296 -0.124 4.069 1.00 0.00 C ATOM 751 ND1 HIS A 54 6.648 -1.292 3.805 1.00 0.00 N ATOM 752 CD2 HIS A 54 7.706 -0.185 5.358 1.00 0.00 C ATOM 753 CE1 HIS A 54 6.661 -2.043 4.888 1.00 0.00 C ATOM 754 NE2 HIS A 54 7.305 -1.400 5.851 1.00 0.00 N ATOM 0 H HIS A 54 8.492 2.881 1.128 1.00 0.00 H new ATOM 0 HA HIS A 54 8.968 1.949 3.896 1.00 0.00 H new ATOM 0 HB2 HIS A 54 6.511 1.682 3.300 1.00 0.00 H new ATOM 0 HB3 HIS A 54 7.040 0.542 2.079 1.00 0.00 H new ATOM 0 HD1 HIS A 54 6.222 -1.545 2.914 1.00 0.00 H new ATOM 0 HD2 HIS A 54 8.247 0.579 5.896 1.00 0.00 H new ATOM 0 HE1 HIS A 54 6.218 -3.024 4.976 1.00 0.00 H new ATOM 763 N LYS A 55 9.721 -0.310 2.187 1.00 0.00 N ATOM 764 CA LYS A 55 10.697 -1.088 1.470 1.00 0.00 C ATOM 765 C LYS A 55 10.189 -2.487 1.201 1.00 0.00 C ATOM 766 O LYS A 55 10.867 -3.495 1.405 1.00 0.00 O ATOM 767 CB LYS A 55 12.023 -1.104 2.246 1.00 0.00 C ATOM 768 CG LYS A 55 11.920 -1.558 3.710 1.00 0.00 C ATOM 769 CD LYS A 55 13.252 -1.384 4.450 1.00 0.00 C ATOM 770 CE LYS A 55 14.347 -2.345 3.985 1.00 0.00 C ATOM 771 NZ LYS A 55 15.607 -2.024 4.681 1.00 0.00 N ATOM 0 H LYS A 55 9.114 -0.855 2.800 1.00 0.00 H new ATOM 0 HA LYS A 55 10.874 -0.624 0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 55 12.721 -1.761 1.727 1.00 0.00 H new ATOM 0 HB3 LYS A 55 12.451 -0.102 2.223 1.00 0.00 H new ATOM 0 HG2 LYS A 55 11.144 -0.983 4.216 1.00 0.00 H new ATOM 0 HG3 LYS A 55 11.617 -2.604 3.747 1.00 0.00 H new ATOM 0 HD2 LYS A 55 13.600 -0.360 4.316 1.00 0.00 H new ATOM 0 HD3 LYS A 55 13.085 -1.527 5.518 1.00 0.00 H new ATOM 0 HE2 LYS A 55 14.055 -3.374 4.193 1.00 0.00 H new ATOM 0 HE3 LYS A 55 14.483 -2.264 2.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 16.353 -2.676 4.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 15.886 -1.047 4.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 15.471 -2.122 5.707 1.00 0.00 H new ATOM 785 N PHE A 56 8.943 -2.568 0.712 1.00 0.00 N ATOM 786 CA PHE A 56 8.304 -3.829 0.452 1.00 0.00 C ATOM 787 C PHE A 56 7.185 -3.586 -0.535 1.00 0.00 C ATOM 788 O PHE A 56 6.922 -2.450 -0.928 1.00 0.00 O ATOM 789 CB PHE A 56 7.737 -4.446 1.768 1.00 0.00 C ATOM 790 CG PHE A 56 7.875 -5.941 1.768 1.00 0.00 C ATOM 791 CD1 PHE A 56 9.147 -6.526 1.869 1.00 0.00 C ATOM 792 CD2 PHE A 56 6.749 -6.775 1.678 1.00 0.00 C ATOM 793 CE1 PHE A 56 9.292 -7.918 1.860 1.00 0.00 C ATOM 794 CE2 PHE A 56 6.889 -8.166 1.673 1.00 0.00 C ATOM 795 CZ PHE A 56 8.164 -8.740 1.761 1.00 0.00 C ATOM 0 H PHE A 56 8.367 -1.755 0.493 1.00 0.00 H new ATOM 0 HA PHE A 56 9.028 -4.535 0.044 1.00 0.00 H new ATOM 0 HB2 PHE A 56 8.265 -4.029 2.626 1.00 0.00 H new ATOM 0 HB3 PHE A 56 6.687 -4.175 1.877 1.00 0.00 H new ATOM 0 HD1 PHE A 56 10.021 -5.897 1.954 1.00 0.00 H new ATOM 0 HD2 PHE A 56 5.764 -6.337 1.612 1.00 0.00 H new ATOM 0 HE1 PHE A 56 10.276 -8.358 1.930 1.00 0.00 H new ATOM 0 HE2 PHE A 56 6.016 -8.797 1.601 1.00 0.00 H new ATOM 0 HZ PHE A 56 8.276 -9.814 1.752 1.00 0.00 H new ATOM 805 N CYS A 57 6.517 -4.670 -0.953 1.00 0.00 N ATOM 806 CA CYS A 57 5.251 -4.634 -1.633 1.00 0.00 C ATOM 807 C CYS A 57 4.625 -6.001 -1.488 1.00 0.00 C ATOM 808 O CYS A 57 5.189 -7.010 -1.915 1.00 0.00 O ATOM 809 CB CYS A 57 5.413 -4.251 -3.119 1.00 0.00 C ATOM 810 SG CYS A 57 3.882 -4.350 -4.103 1.00 0.00 S ATOM 0 H CYS A 57 6.869 -5.617 -0.814 1.00 0.00 H new ATOM 0 HA CYS A 57 4.611 -3.870 -1.192 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.801 -3.234 -3.178 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.161 -4.904 -3.569 1.00 0.00 H new ATOM 815 N TYR A 58 3.447 -6.058 -0.859 1.00 0.00 N ATOM 816 CA TYR A 58 2.696 -7.286 -0.673 1.00 0.00 C ATOM 817 C TYR A 58 1.811 -7.639 -1.860 1.00 0.00 C ATOM 818 O TYR A 58 1.570 -6.862 -2.783 1.00 0.00 O ATOM 819 CB TYR A 58 1.809 -7.198 0.595 1.00 0.00 C ATOM 820 CG TYR A 58 2.619 -7.459 1.839 1.00 0.00 C ATOM 821 CD1 TYR A 58 2.801 -8.772 2.315 1.00 0.00 C ATOM 822 CD2 TYR A 58 3.186 -6.402 2.569 1.00 0.00 C ATOM 823 CE1 TYR A 58 3.519 -9.019 3.492 1.00 0.00 C ATOM 824 CE2 TYR A 58 3.929 -6.649 3.730 1.00 0.00 C ATOM 825 CZ TYR A 58 4.087 -7.956 4.201 1.00 0.00 C ATOM 826 OH TYR A 58 4.808 -8.174 5.392 1.00 0.00 O ATOM 0 H TYR A 58 2.989 -5.237 -0.463 1.00 0.00 H new ATOM 0 HA TYR A 58 3.443 -8.073 -0.568 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.351 -6.211 0.655 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.997 -7.922 0.526 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.381 -9.601 1.764 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.047 -5.386 2.231 1.00 0.00 H new ATOM 0 HE1 TYR A 58 3.634 -10.031 3.852 1.00 0.00 H new ATOM 0 HE2 TYR A 58 4.382 -5.827 4.264 1.00 0.00 H new ATOM 0 HH TYR A 58 5.128 -7.317 5.742 1.00 0.00 H new ATOM 836 N LYS A 59 1.331 -8.895 -1.851 1.00 0.00 N ATOM 837 CA LYS A 59 0.166 -9.383 -2.559 1.00 0.00 C ATOM 838 C LYS A 59 -1.103 -8.552 -2.374 1.00 0.00 C ATOM 839 O LYS A 59 -1.257 -7.769 -1.436 1.00 0.00 O ATOM 840 CB LYS A 59 -0.111 -10.858 -2.199 1.00 0.00 C ATOM 841 CG LYS A 59 1.047 -11.800 -2.567 1.00 0.00 C ATOM 842 CD LYS A 59 0.718 -13.275 -2.294 1.00 0.00 C ATOM 843 CE LYS A 59 1.942 -14.171 -2.495 1.00 0.00 C ATOM 844 NZ LYS A 59 1.616 -15.585 -2.228 1.00 0.00 N ATOM 0 H LYS A 59 1.785 -9.632 -1.311 1.00 0.00 H new ATOM 0 HA LYS A 59 0.423 -9.289 -3.614 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -0.306 -10.934 -1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -1.015 -11.187 -2.712 1.00 0.00 H new ATOM 0 HG2 LYS A 59 1.291 -11.675 -3.622 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.934 -11.518 -1.999 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.350 -13.384 -1.274 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -0.084 -13.599 -2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.309 -14.066 -3.516 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.745 -13.849 -1.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 2.464 -16.170 -2.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 1.288 -15.686 -1.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.866 -15.897 -2.877 1.00 0.00 H new ATOM 858 N ALA A 60 -2.070 -8.734 -3.279 1.00 0.00 N ATOM 859 CA ALA A 60 -3.348 -8.088 -3.200 1.00 0.00 C ATOM 860 C ALA A 60 -4.343 -8.766 -2.270 1.00 0.00 C ATOM 861 O ALA A 60 -4.436 -9.986 -2.154 1.00 0.00 O ATOM 862 CB ALA A 60 -3.936 -7.979 -4.612 1.00 0.00 C ATOM 0 H ALA A 60 -1.968 -9.345 -4.090 1.00 0.00 H new ATOM 0 HA ALA A 60 -3.173 -7.104 -2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -4.909 -7.489 -4.564 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -3.265 -7.394 -5.241 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -4.053 -8.977 -5.036 1.00 0.00 H new ATOM 868 N CYS A 61 -5.159 -7.930 -1.614 1.00 0.00 N ATOM 869 CA CYS A 61 -6.315 -8.329 -0.841 1.00 0.00 C ATOM 870 C CYS A 61 -7.502 -8.076 -1.733 1.00 0.00 C ATOM 871 O CYS A 61 -7.936 -6.944 -1.895 1.00 0.00 O ATOM 872 CB CYS A 61 -6.532 -7.496 0.453 1.00 0.00 C ATOM 873 SG CYS A 61 -5.634 -8.073 1.931 1.00 0.00 S ATOM 0 H CYS A 61 -5.015 -6.920 -1.615 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.179 -9.365 -0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.238 -6.466 0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -7.598 -7.485 0.680 1.00 0.00 H new ATOM 878 N HIS A 62 -8.036 -9.116 -2.379 1.00 0.00 N ATOM 879 CA HIS A 62 -9.259 -9.020 -3.153 1.00 0.00 C ATOM 880 C HIS A 62 -10.267 -10.009 -2.617 1.00 0.00 C ATOM 881 O HIS A 62 -9.899 -11.044 -2.071 1.00 0.00 O ATOM 882 CB HIS A 62 -9.017 -9.368 -4.633 1.00 0.00 C ATOM 883 CG HIS A 62 -8.280 -8.305 -5.377 1.00 0.00 C ATOM 884 ND1 HIS A 62 -7.738 -7.129 -4.984 1.00 0.00 N flip ATOM 885 CD2 HIS A 62 -8.120 -8.391 -6.728 1.00 0.00 C flip ATOM 886 CE1 HIS A 62 -7.250 -6.523 -6.108 1.00 0.00 C flip ATOM 887 NE2 HIS A 62 -7.505 -7.303 -7.145 1.00 0.00 N flip ATOM 0 H HIS A 62 -7.624 -10.049 -2.375 1.00 0.00 H new ATOM 0 HA HIS A 62 -9.620 -7.994 -3.074 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -8.455 -10.300 -4.693 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.977 -9.543 -5.119 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -7.701 -6.765 -4.032 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.443 -9.212 -7.351 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -6.743 -5.570 -6.143 1.00 0.00 H new ATOM 896 N ASN A 63 -11.575 -9.737 -2.777 1.00 0.00 N ATOM 897 CA ASN A 63 -12.634 -10.661 -2.426 1.00 0.00 C ATOM 898 C ASN A 63 -12.573 -11.920 -3.261 1.00 0.00 C ATOM 899 O ASN A 63 -12.446 -13.041 -2.775 1.00 0.00 O ATOM 900 CB ASN A 63 -14.037 -10.022 -2.502 1.00 0.00 C ATOM 901 CG ASN A 63 -14.124 -8.792 -1.614 1.00 0.00 C ATOM 902 OD1 ASN A 63 -14.395 -7.691 -2.104 1.00 0.00 O ATOM 903 ND2 ASN A 63 -13.908 -8.943 -0.290 1.00 0.00 N ATOM 0 H ASN A 63 -11.915 -8.855 -3.159 1.00 0.00 H new ATOM 0 HA ASN A 63 -12.464 -10.932 -1.384 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -14.260 -9.747 -3.533 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -14.789 -10.750 -2.196 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -13.967 -8.136 0.332 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -13.686 -9.864 0.089 1.00 0.00 H new ATOM 910 N SER A 64 -12.579 -11.736 -4.587 1.00 0.00 N ATOM 911 CA SER A 64 -12.465 -12.832 -5.540 1.00 0.00 C ATOM 912 C SER A 64 -11.023 -13.145 -5.884 1.00 0.00 C ATOM 913 O SER A 64 -10.693 -13.429 -7.031 1.00 0.00 O ATOM 914 CB SER A 64 -13.224 -12.555 -6.858 1.00 0.00 C ATOM 915 OG SER A 64 -14.608 -12.329 -6.598 1.00 0.00 O ATOM 0 H SER A 64 -12.664 -10.818 -5.024 1.00 0.00 H new ATOM 0 HA SER A 64 -12.916 -13.688 -5.038 1.00 0.00 H new ATOM 0 HB2 SER A 64 -12.795 -11.686 -7.356 1.00 0.00 H new ATOM 0 HB3 SER A 64 -13.108 -13.401 -7.536 1.00 0.00 H new ATOM 0 HG SER A 64 -15.075 -12.153 -7.442 1.00 0.00 H new ATOM 921 N GLU A 65 -10.121 -13.122 -4.881 1.00 0.00 N ATOM 922 CA GLU A 65 -8.710 -13.498 -4.973 1.00 0.00 C ATOM 923 C GLU A 65 -8.410 -14.894 -5.480 1.00 0.00 C ATOM 924 O GLU A 65 -7.312 -15.188 -5.949 1.00 0.00 O ATOM 925 CB GLU A 65 -7.964 -13.233 -3.644 1.00 0.00 C ATOM 926 CG GLU A 65 -8.190 -14.256 -2.503 1.00 0.00 C ATOM 927 CD GLU A 65 -7.671 -13.731 -1.169 1.00 0.00 C ATOM 928 OE1 GLU A 65 -8.367 -13.350 -0.246 1.00 0.00 O ATOM 929 OE2 GLU A 65 -6.301 -13.703 -1.081 1.00 0.00 O ATOM 0 H GLU A 65 -10.379 -12.824 -3.940 1.00 0.00 H new ATOM 0 HA GLU A 65 -8.331 -12.841 -5.756 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -6.896 -13.191 -3.856 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -8.256 -12.248 -3.280 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -9.254 -14.479 -2.418 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -7.687 -15.192 -2.747 1.00 0.00 H new ATOM 937 N ILE A 66 -9.426 -15.757 -5.418 1.00 0.00 N ATOM 938 CA ILE A 66 -9.386 -17.172 -5.685 1.00 0.00 C ATOM 939 C ILE A 66 -10.793 -17.591 -6.040 1.00 0.00 C ATOM 940 O ILE A 66 -11.767 -16.877 -5.804 1.00 0.00 O ATOM 941 CB ILE A 66 -8.924 -18.061 -4.524 1.00 0.00 C ATOM 942 CG1 ILE A 66 -9.704 -17.815 -3.207 1.00 0.00 C ATOM 943 CG2 ILE A 66 -7.402 -17.908 -4.343 1.00 0.00 C ATOM 944 CD1 ILE A 66 -9.436 -18.888 -2.147 1.00 0.00 C ATOM 0 H ILE A 66 -10.363 -15.448 -5.159 1.00 0.00 H new ATOM 0 HA ILE A 66 -8.650 -17.312 -6.476 1.00 0.00 H new ATOM 0 HB ILE A 66 -9.151 -19.095 -4.783 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -9.431 -16.839 -2.806 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -10.772 -17.784 -3.423 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -7.068 -18.538 -3.519 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -6.894 -18.210 -5.259 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -7.165 -16.867 -4.123 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -10.009 -18.662 -1.248 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -9.735 -19.863 -2.533 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -8.373 -18.903 -1.905 1.00 0.00 H new ATOM 956 N GLU A 67 -10.933 -18.789 -6.621 1.00 0.00 N ATOM 957 CA GLU A 67 -12.187 -19.407 -6.934 1.00 0.00 C ATOM 958 C GLU A 67 -11.854 -20.907 -7.060 1.00 0.00 C ATOM 959 O GLU A 67 -12.808 -21.719 -7.156 1.00 0.00 O ATOM 960 CB GLU A 67 -12.852 -18.883 -8.240 1.00 0.00 C ATOM 961 CG GLU A 67 -11.998 -18.992 -9.533 1.00 0.00 C ATOM 962 CD GLU A 67 -10.773 -18.073 -9.584 1.00 0.00 C ATOM 963 OE1 GLU A 67 -9.637 -18.420 -9.841 1.00 0.00 O ATOM 964 OE2 GLU A 67 -11.094 -16.753 -9.352 1.00 0.00 O ATOM 965 OXT GLU A 67 -10.634 -21.242 -7.050 1.00 0.00 O ATOM 0 H GLU A 67 -10.132 -19.361 -6.889 1.00 0.00 H new ATOM 0 HA GLU A 67 -12.920 -19.181 -6.159 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -13.781 -19.431 -8.395 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -13.120 -17.837 -8.093 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -11.663 -20.024 -9.643 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -12.635 -18.771 -10.390 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 -2.105 9.931 11.792 1.00 0.00 CL HETATM 975 CL CL A 69 0.352 9.651 -7.210 1.00 0.00 CL HETATM 976 CL CL A 70 -11.720 -8.865 -7.685 1.00 0.00 CL HETATM 977 CL CL A 71 -8.922 -4.087 -4.155 1.00 0.00 CL HETATM 978 CL CL A 72 1.553 -13.024 5.105 1.00 0.00 CL HETATM 979 CL CL A 73 10.744 8.564 -3.473 1.00 0.00 CL HETATM 980 CL CL A 74 -6.199 -3.730 6.462 1.00 0.00 CL HETATM 981 CL CL A 75 3.898 -2.416 2.135 1.00 0.00 CL HETATM 982 CL CL A 76 12.133 3.800 -12.386 1.00 0.00 CL HETATM 983 CL CL A 77 -4.403 -14.861 -3.423 1.00 0.00 CL HETATM 984 CL CL A 78 -5.950 9.899 0.575 1.00 0.00 CL