USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 349 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 17 CYS SG : rot 57:sc= 0.0516 USER MOD Set 1.2: A 22 SER OG : rot -126:sc= 0.266 USER MOD Set 1.3: A 35 CYS SG : rot 131:sc= 0.567 USER MOD Set 1.4: A 40 CYS SG : rot -120:sc= 0.478 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 CYS SG : rot 180:sc= 0.00526 USER MOD Single : A 21 ASN : amide:sc= -0.0809 K(o=-0.081,f=-0.98) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -0.201 K(o=-0.2,f=-1.1!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -161:sc= -0.364 (180deg=-0.856) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -15:sc= 0.595 USER MOD Single : A 46 THR OG1 : rot -28:sc= 0.156 USER MOD Single : A 47 LYS NZ :NH3+ -114:sc= -0.39 (180deg=-2.96!) USER MOD Single : A 48 CYS SG : rot 180:sc= -0.316 USER MOD Single : A 50 CYS SG : rot 29:sc= 0.00111 USER MOD Single : A 51 ASN : amide:sc= -0.169 X(o=-0.17,f=-0.13) USER MOD Single : A 52 TYR OH : rot 180:sc= -0.767 USER MOD Single : A 53 HIS :FLIP no HD1:sc= -1.06 F(o=-2,f=-1.1) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.749 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 CYS SG : rot 170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 13 -0.350 -15.818 -29.639 1.00 54.55 N ATOM 2 CA SER A 13 -0.386 -16.468 -30.944 1.00 62.22 C ATOM 3 C SER A 13 0.771 -15.995 -31.818 1.00 1.40 C ATOM 4 O SER A 13 1.035 -16.561 -32.879 1.00 3.22 O ATOM 5 CB SER A 13 -1.717 -16.182 -31.642 1.00 43.24 C ATOM 6 OG SER A 13 -2.715 -17.100 -31.232 1.00 61.21 O ATOM 0 HA SER A 13 -0.287 -17.543 -30.791 1.00 62.22 H new ATOM 0 HB2 SER A 13 -2.039 -15.165 -31.416 1.00 43.24 H new ATOM 0 HB3 SER A 13 -1.585 -16.242 -32.722 1.00 43.24 H new ATOM 0 HG SER A 13 -3.556 -16.895 -31.691 1.00 61.21 H new ATOM 12 N LEU A 14 1.460 -14.953 -31.365 1.00 72.42 N ATOM 13 CA LEU A 14 2.591 -14.402 -32.105 1.00 21.44 C ATOM 14 C LEU A 14 3.826 -15.282 -31.945 1.00 53.30 C ATOM 15 O LEU A 14 3.877 -16.147 -31.069 1.00 32.42 O ATOM 16 CB LEU A 14 2.895 -12.982 -31.626 1.00 41.33 C ATOM 17 CG LEU A 14 2.107 -11.861 -32.303 1.00 61.12 C ATOM 18 CD1 LEU A 14 0.613 -12.066 -32.107 1.00 51.12 C ATOM 19 CD2 LEU A 14 2.536 -10.505 -31.763 1.00 11.13 C ATOM 0 H LEU A 14 1.255 -14.473 -30.489 1.00 72.42 H new ATOM 0 HA LEU A 14 2.324 -14.372 -33.161 1.00 21.44 H new ATOM 0 HB2 LEU A 14 2.707 -12.934 -30.553 1.00 41.33 H new ATOM 0 HB3 LEU A 14 3.958 -12.791 -31.772 1.00 41.33 H new ATOM 0 HG LEU A 14 2.320 -11.888 -33.372 1.00 61.12 H new ATOM 0 HD11 LEU A 14 0.068 -11.259 -32.596 1.00 51.12 H new ATOM 0 HD12 LEU A 14 0.316 -13.020 -32.543 1.00 51.12 H new ATOM 0 HD13 LEU A 14 0.383 -12.067 -31.042 1.00 51.12 H new ATOM 0 HD21 LEU A 14 1.964 -9.719 -32.257 1.00 11.13 H new ATOM 0 HD22 LEU A 14 2.353 -10.467 -30.689 1.00 11.13 H new ATOM 0 HD23 LEU A 14 3.598 -10.356 -31.956 1.00 11.13 H new ATOM 31 N LYS A 15 4.821 -15.056 -32.796 1.00 1.33 N ATOM 32 CA LYS A 15 6.059 -15.824 -32.747 1.00 64.40 C ATOM 33 C LYS A 15 7.181 -15.009 -32.112 1.00 61.14 C ATOM 34 O LYS A 15 6.998 -13.840 -31.778 1.00 41.43 O ATOM 35 CB LYS A 15 6.466 -16.263 -34.156 1.00 20.11 C ATOM 36 CG LYS A 15 5.599 -17.373 -34.723 1.00 42.40 C ATOM 37 CD LYS A 15 5.682 -18.632 -33.876 1.00 32.14 C ATOM 38 CE LYS A 15 4.316 -19.036 -33.341 1.00 34.20 C ATOM 39 NZ LYS A 15 4.177 -20.514 -33.233 1.00 24.40 N ATOM 0 H LYS A 15 4.794 -14.347 -33.528 1.00 1.33 H new ATOM 0 HA LYS A 15 5.885 -16.708 -32.133 1.00 64.40 H new ATOM 0 HB2 LYS A 15 6.421 -15.402 -34.823 1.00 20.11 H new ATOM 0 HB3 LYS A 15 7.503 -16.597 -34.138 1.00 20.11 H new ATOM 0 HG2 LYS A 15 4.564 -17.036 -34.776 1.00 42.40 H new ATOM 0 HG3 LYS A 15 5.914 -17.597 -35.742 1.00 42.40 H new ATOM 0 HD2 LYS A 15 6.096 -19.446 -34.472 1.00 32.14 H new ATOM 0 HD3 LYS A 15 6.366 -18.467 -33.043 1.00 32.14 H new ATOM 0 HE2 LYS A 15 4.162 -18.584 -32.361 1.00 34.20 H new ATOM 0 HE3 LYS A 15 3.539 -18.645 -33.998 1.00 34.20 H new ATOM 0 HZ1 LYS A 15 3.233 -20.748 -32.865 1.00 24.40 H new ATOM 0 HZ2 LYS A 15 4.299 -20.944 -34.172 1.00 24.40 H new ATOM 0 HZ3 LYS A 15 4.902 -20.885 -32.586 1.00 24.40 H new ATOM 53 N ALA A 16 8.343 -15.635 -31.951 1.00 11.23 N ATOM 54 CA ALA A 16 9.495 -14.966 -31.360 1.00 35.12 C ATOM 55 C ALA A 16 10.616 -14.800 -32.380 1.00 51.43 C ATOM 56 O ALA A 16 11.196 -15.781 -32.846 1.00 20.24 O ATOM 57 CB ALA A 16 9.992 -15.743 -30.150 1.00 5.14 C ATOM 0 H ALA A 16 8.511 -16.604 -32.222 1.00 11.23 H new ATOM 0 HA ALA A 16 9.182 -13.973 -31.038 1.00 35.12 H new ATOM 0 HB1 ALA A 16 10.853 -15.232 -29.718 1.00 5.14 H new ATOM 0 HB2 ALA A 16 9.197 -15.806 -29.407 1.00 5.14 H new ATOM 0 HB3 ALA A 16 10.283 -16.748 -30.457 1.00 5.14 H new ATOM 63 N CYS A 17 10.915 -13.552 -32.724 1.00 62.20 N ATOM 64 CA CYS A 17 11.966 -13.257 -33.691 1.00 74.52 C ATOM 65 C CYS A 17 13.264 -13.967 -33.318 1.00 62.20 C ATOM 66 O CYS A 17 13.513 -14.249 -32.145 1.00 40.35 O ATOM 67 CB CYS A 17 12.202 -11.748 -33.776 1.00 41.25 C ATOM 68 SG CYS A 17 13.036 -11.214 -35.289 1.00 12.21 S ATOM 0 H CYS A 17 10.445 -12.729 -32.348 1.00 62.20 H new ATOM 0 HA CYS A 17 11.641 -13.622 -34.665 1.00 74.52 H new ATOM 0 HB2 CYS A 17 11.242 -11.237 -33.703 1.00 41.25 H new ATOM 0 HB3 CYS A 17 12.796 -11.435 -32.917 1.00 41.25 H new ATOM 0 HG CYS A 17 12.349 -11.601 -36.323 1.00 12.21 H new ATOM 74 N ILE A 18 14.086 -14.252 -34.322 1.00 63.34 N ATOM 75 CA ILE A 18 15.358 -14.929 -34.099 1.00 40.43 C ATOM 76 C ILE A 18 16.432 -13.945 -33.648 1.00 70.44 C ATOM 77 O ILE A 18 17.585 -14.323 -33.438 1.00 15.35 O ATOM 78 CB ILE A 18 15.840 -15.653 -35.368 1.00 24.24 C ATOM 79 CG1 ILE A 18 16.042 -14.652 -36.508 1.00 11.34 C ATOM 80 CG2 ILE A 18 14.846 -16.732 -35.774 1.00 41.20 C ATOM 81 CD1 ILE A 18 16.520 -15.288 -37.794 1.00 72.43 C ATOM 0 H ILE A 18 13.894 -14.025 -35.298 1.00 63.34 H new ATOM 0 HA ILE A 18 15.191 -15.665 -33.313 1.00 40.43 H new ATOM 0 HB ILE A 18 16.797 -16.130 -35.154 1.00 24.24 H new ATOM 0 HG12 ILE A 18 15.102 -14.134 -36.696 1.00 11.34 H new ATOM 0 HG13 ILE A 18 16.764 -13.898 -36.195 1.00 11.34 H new ATOM 0 HG21 ILE A 18 15.202 -17.235 -36.673 1.00 41.20 H new ATOM 0 HG22 ILE A 18 14.748 -17.458 -34.967 1.00 41.20 H new ATOM 0 HG23 ILE A 18 13.876 -16.277 -35.973 1.00 41.20 H new ATOM 0 HD11 ILE A 18 16.641 -14.519 -38.557 1.00 72.43 H new ATOM 0 HD12 ILE A 18 17.476 -15.782 -37.622 1.00 72.43 H new ATOM 0 HD13 ILE A 18 15.788 -16.022 -38.131 1.00 72.43 H new ATOM 93 N ARG A 19 16.046 -12.682 -33.499 1.00 35.11 N ATOM 94 CA ARG A 19 16.977 -11.644 -33.073 1.00 51.21 C ATOM 95 C ARG A 19 16.828 -11.360 -31.581 1.00 31.31 C ATOM 96 O ARG A 19 17.719 -11.668 -30.789 1.00 23.30 O ATOM 97 CB ARG A 19 16.744 -10.361 -33.873 1.00 13.22 C ATOM 98 CG ARG A 19 16.773 -10.568 -35.378 1.00 53.33 C ATOM 99 CD ARG A 19 17.208 -9.306 -36.106 1.00 14.43 C ATOM 100 NE ARG A 19 18.662 -9.169 -36.146 1.00 15.31 N ATOM 101 CZ ARG A 19 19.296 -8.281 -36.902 1.00 44.33 C ATOM 102 NH1 ARG A 19 18.609 -7.453 -37.676 1.00 25.50 N ATOM 103 NH2 ARG A 19 20.622 -8.218 -36.883 1.00 0.44 N ATOM 0 H ARG A 19 15.095 -12.353 -33.667 1.00 35.11 H new ATOM 0 HA ARG A 19 17.990 -12.001 -33.258 1.00 51.21 H new ATOM 0 HB2 ARG A 19 15.780 -9.937 -33.592 1.00 13.22 H new ATOM 0 HB3 ARG A 19 17.505 -9.630 -33.601 1.00 13.22 H new ATOM 0 HG2 ARG A 19 17.455 -11.383 -35.621 1.00 53.33 H new ATOM 0 HG3 ARG A 19 15.783 -10.866 -35.724 1.00 53.33 H new ATOM 0 HD2 ARG A 19 16.818 -9.322 -37.124 1.00 14.43 H new ATOM 0 HD3 ARG A 19 16.776 -8.436 -35.612 1.00 14.43 H new ATOM 0 HE ARG A 19 19.221 -9.790 -35.561 1.00 15.31 H new ATOM 0 HH11 ARG A 19 17.590 -7.497 -37.692 1.00 25.50 H new ATOM 0 HH12 ARG A 19 19.099 -6.772 -38.256 1.00 25.50 H new ATOM 0 HH21 ARG A 19 21.154 -8.852 -36.287 1.00 0.44 H new ATOM 0 HH22 ARG A 19 21.109 -7.535 -37.464 1.00 0.44 H new ATOM 117 N CYS A 20 15.698 -10.772 -31.206 1.00 40.24 N ATOM 118 CA CYS A 20 15.432 -10.444 -29.810 1.00 64.12 C ATOM 119 C CYS A 20 14.103 -11.040 -29.355 1.00 61.01 C ATOM 120 O CYS A 20 13.504 -10.576 -28.386 1.00 15.34 O ATOM 121 CB CYS A 20 15.420 -8.928 -29.613 1.00 44.34 C ATOM 122 SG CYS A 20 14.420 -8.034 -30.825 1.00 71.43 S ATOM 0 H CYS A 20 14.950 -10.512 -31.850 1.00 40.24 H new ATOM 0 HA CYS A 20 16.229 -10.874 -29.203 1.00 64.12 H new ATOM 0 HB2 CYS A 20 15.046 -8.705 -28.614 1.00 44.34 H new ATOM 0 HB3 CYS A 20 16.444 -8.558 -29.659 1.00 44.34 H new ATOM 0 HG CYS A 20 14.471 -6.759 -30.574 1.00 71.43 H new ATOM 128 N ASN A 21 13.647 -12.068 -30.063 1.00 52.45 N ATOM 129 CA ASN A 21 12.388 -12.725 -29.734 1.00 43.11 C ATOM 130 C ASN A 21 11.258 -11.707 -29.615 1.00 25.21 C ATOM 131 O ASN A 21 10.539 -11.676 -28.617 1.00 11.14 O ATOM 132 CB ASN A 21 12.524 -13.507 -28.426 1.00 25.00 C ATOM 133 CG ASN A 21 13.563 -14.608 -28.516 1.00 63.52 C ATOM 134 OD1 ASN A 21 14.747 -14.343 -28.724 1.00 52.22 O ATOM 135 ND2 ASN A 21 13.123 -15.851 -28.359 1.00 70.13 N ATOM 0 H ASN A 21 14.131 -12.464 -30.869 1.00 52.45 H new ATOM 0 HA ASN A 21 12.146 -13.417 -30.541 1.00 43.11 H new ATOM 0 HB2 ASN A 21 12.794 -12.822 -27.622 1.00 25.00 H new ATOM 0 HB3 ASN A 21 11.559 -13.942 -28.164 1.00 25.00 H new ATOM 0 HD21 ASN A 21 13.776 -16.633 -28.409 1.00 70.13 H new ATOM 0 HD22 ASN A 21 12.132 -16.024 -28.188 1.00 70.13 H new ATOM 142 N SER A 22 11.108 -10.875 -30.641 1.00 72.44 N ATOM 143 CA SER A 22 10.068 -9.853 -30.651 1.00 71.51 C ATOM 144 C SER A 22 8.744 -10.431 -31.140 1.00 60.42 C ATOM 145 O SER A 22 8.695 -11.476 -31.789 1.00 13.13 O ATOM 146 CB SER A 22 10.485 -8.680 -31.540 1.00 40.32 C ATOM 147 OG SER A 22 9.427 -8.290 -32.400 1.00 55.02 O ATOM 0 H SER A 22 11.694 -10.889 -31.476 1.00 72.44 H new ATOM 0 HA SER A 22 9.934 -9.496 -29.630 1.00 71.51 H new ATOM 0 HB2 SER A 22 10.782 -7.836 -30.918 1.00 40.32 H new ATOM 0 HB3 SER A 22 11.355 -8.961 -32.133 1.00 40.32 H new ATOM 0 HG SER A 22 9.743 -8.287 -33.328 1.00 55.02 H new ATOM 153 N PRO A 23 7.642 -9.735 -30.820 1.00 72.43 N ATOM 154 CA PRO A 23 6.296 -10.159 -31.217 1.00 15.11 C ATOM 155 C PRO A 23 6.065 -10.025 -32.718 1.00 53.44 C ATOM 156 O PRO A 23 5.883 -8.922 -33.231 1.00 32.33 O ATOM 157 CB PRO A 23 5.382 -9.202 -30.448 1.00 14.23 C ATOM 158 CG PRO A 23 6.215 -7.989 -30.213 1.00 55.40 C ATOM 159 CD PRO A 23 7.627 -8.481 -30.049 1.00 62.45 C ATOM 0 HA PRO A 23 6.118 -11.211 -30.995 1.00 15.11 H new ATOM 0 HB2 PRO A 23 4.487 -8.962 -31.022 1.00 14.23 H new ATOM 0 HB3 PRO A 23 5.049 -9.642 -29.508 1.00 14.23 H new ATOM 0 HG2 PRO A 23 6.138 -7.295 -31.050 1.00 55.40 H new ATOM 0 HG3 PRO A 23 5.883 -7.454 -29.324 1.00 55.40 H new ATOM 0 HD2 PRO A 23 8.350 -7.763 -30.435 1.00 62.45 H new ATOM 0 HD3 PRO A 23 7.875 -8.650 -29.001 1.00 62.45 H new ATOM 167 N ALA A 24 6.071 -11.156 -33.416 1.00 62.21 N ATOM 168 CA ALA A 24 5.858 -11.165 -34.858 1.00 41.21 C ATOM 169 C ALA A 24 4.473 -11.699 -35.207 1.00 65.22 C ATOM 170 O ALA A 24 4.097 -12.795 -34.791 1.00 50.24 O ATOM 171 CB ALA A 24 6.934 -11.994 -35.544 1.00 33.23 C ATOM 0 H ALA A 24 6.221 -12.078 -33.006 1.00 62.21 H new ATOM 0 HA ALA A 24 5.922 -10.137 -35.216 1.00 41.21 H new ATOM 0 HB1 ALA A 24 6.763 -11.993 -36.621 1.00 33.23 H new ATOM 0 HB2 ALA A 24 7.914 -11.566 -35.331 1.00 33.23 H new ATOM 0 HB3 ALA A 24 6.897 -13.018 -35.172 1.00 33.23 H new ATOM 177 N LYS A 25 3.718 -10.916 -35.970 1.00 1.21 N ATOM 178 CA LYS A 25 2.373 -11.310 -36.374 1.00 31.24 C ATOM 179 C LYS A 25 2.391 -12.666 -37.072 1.00 23.15 C ATOM 180 O LYS A 25 2.784 -12.772 -38.234 1.00 34.45 O ATOM 181 CB LYS A 25 1.768 -10.254 -37.302 1.00 11.43 C ATOM 182 CG LYS A 25 0.442 -10.670 -37.914 1.00 64.31 C ATOM 183 CD LYS A 25 -0.583 -11.015 -36.845 1.00 22.54 C ATOM 184 CE LYS A 25 -0.895 -9.814 -35.966 1.00 32.22 C ATOM 185 NZ LYS A 25 -1.999 -10.099 -35.009 1.00 72.30 N ATOM 0 H LYS A 25 4.014 -10.005 -36.321 1.00 1.21 H new ATOM 0 HA LYS A 25 1.759 -11.391 -35.477 1.00 31.24 H new ATOM 0 HB2 LYS A 25 1.626 -9.329 -36.743 1.00 11.43 H new ATOM 0 HB3 LYS A 25 2.476 -10.037 -38.102 1.00 11.43 H new ATOM 0 HG2 LYS A 25 0.060 -9.863 -38.539 1.00 64.31 H new ATOM 0 HG3 LYS A 25 0.595 -11.531 -38.564 1.00 64.31 H new ATOM 0 HD2 LYS A 25 -1.499 -11.369 -37.318 1.00 22.54 H new ATOM 0 HD3 LYS A 25 -0.207 -11.831 -36.228 1.00 22.54 H new ATOM 0 HE2 LYS A 25 -0.001 -9.526 -35.413 1.00 32.22 H new ATOM 0 HE3 LYS A 25 -1.168 -8.966 -36.594 1.00 32.22 H new ATOM 0 HZ1 LYS A 25 -2.181 -9.256 -34.428 1.00 72.30 H new ATOM 0 HZ2 LYS A 25 -2.860 -10.349 -35.536 1.00 72.30 H new ATOM 0 HZ3 LYS A 25 -1.728 -10.892 -34.393 1.00 72.30 H new ATOM 199 N TYR A 26 1.960 -13.700 -36.358 1.00 14.54 N ATOM 200 CA TYR A 26 1.927 -15.049 -36.909 1.00 5.43 C ATOM 201 C TYR A 26 0.690 -15.252 -37.779 1.00 41.45 C ATOM 202 O TYR A 26 -0.432 -14.977 -37.355 1.00 13.24 O ATOM 203 CB TYR A 26 1.947 -16.084 -35.783 1.00 74.34 C ATOM 204 CG TYR A 26 1.652 -17.491 -36.248 1.00 73.25 C ATOM 205 CD1 TYR A 26 2.214 -17.990 -37.417 1.00 32.24 C ATOM 206 CD2 TYR A 26 0.811 -18.323 -35.519 1.00 43.44 C ATOM 207 CE1 TYR A 26 1.946 -19.275 -37.846 1.00 1.42 C ATOM 208 CE2 TYR A 26 0.538 -19.610 -35.941 1.00 11.23 C ATOM 209 CZ TYR A 26 1.109 -20.082 -37.105 1.00 31.42 C ATOM 210 OH TYR A 26 0.839 -21.363 -37.528 1.00 2.15 O ATOM 0 H TYR A 26 1.629 -13.629 -35.396 1.00 14.54 H new ATOM 0 HA TYR A 26 2.813 -15.181 -37.531 1.00 5.43 H new ATOM 0 HB2 TYR A 26 2.925 -16.067 -35.303 1.00 74.34 H new ATOM 0 HB3 TYR A 26 1.216 -15.800 -35.027 1.00 74.34 H new ATOM 0 HD1 TYR A 26 2.872 -17.362 -38.000 1.00 32.24 H new ATOM 0 HD2 TYR A 26 0.363 -17.957 -34.607 1.00 43.44 H new ATOM 0 HE1 TYR A 26 2.390 -19.646 -38.758 1.00 1.42 H new ATOM 0 HE2 TYR A 26 -0.119 -20.243 -35.363 1.00 11.23 H new ATOM 0 HH TYR A 26 0.233 -21.797 -36.892 1.00 2.15 H new ATOM 220 N ASP A 27 0.905 -15.736 -38.998 1.00 73.02 N ATOM 221 CA ASP A 27 -0.191 -15.978 -39.928 1.00 4.15 C ATOM 222 C ASP A 27 -0.226 -17.442 -40.358 1.00 35.32 C ATOM 223 O ASP A 27 0.416 -17.826 -41.336 1.00 41.34 O ATOM 224 CB ASP A 27 -0.055 -15.076 -41.156 1.00 31.34 C ATOM 225 CG ASP A 27 -1.187 -14.076 -41.269 1.00 35.24 C ATOM 226 OD1 ASP A 27 -1.650 -13.583 -40.218 1.00 1.34 O ATOM 227 OD2 ASP A 27 -1.614 -13.786 -42.407 1.00 24.34 O ATOM 0 H ASP A 27 1.828 -15.968 -39.364 1.00 73.02 H new ATOM 0 HA ASP A 27 -1.126 -15.745 -39.418 1.00 4.15 H new ATOM 0 HB2 ASP A 27 0.894 -14.542 -41.107 1.00 31.34 H new ATOM 0 HB3 ASP A 27 -0.028 -15.692 -42.055 1.00 31.34 H new ATOM 232 N CYS A 28 -0.977 -18.252 -39.621 1.00 72.43 N ATOM 233 CA CYS A 28 -1.093 -19.674 -39.925 1.00 42.21 C ATOM 234 C CYS A 28 -1.535 -19.887 -41.369 1.00 42.24 C ATOM 235 O CYS A 28 -1.264 -20.929 -41.964 1.00 13.44 O ATOM 236 CB CYS A 28 -2.087 -20.340 -38.972 1.00 63.42 C ATOM 237 SG CYS A 28 -3.757 -19.654 -39.048 1.00 43.22 S ATOM 0 H CYS A 28 -1.515 -17.949 -38.809 1.00 72.43 H new ATOM 0 HA CYS A 28 -0.112 -20.130 -39.793 1.00 42.21 H new ATOM 0 HB2 CYS A 28 -2.133 -21.405 -39.199 1.00 63.42 H new ATOM 0 HB3 CYS A 28 -1.714 -20.247 -37.952 1.00 63.42 H new ATOM 0 HG CYS A 28 -4.524 -20.284 -38.208 1.00 43.22 H new ATOM 243 N TYR A 29 -2.218 -18.893 -41.926 1.00 21.53 N ATOM 244 CA TYR A 29 -2.701 -18.973 -43.299 1.00 33.20 C ATOM 245 C TYR A 29 -1.576 -19.372 -44.250 1.00 53.22 C ATOM 246 O TYR A 29 -1.746 -20.248 -45.098 1.00 74.22 O ATOM 247 CB TYR A 29 -3.297 -17.632 -43.731 1.00 74.22 C ATOM 248 CG TYR A 29 -4.724 -17.734 -44.223 1.00 53.40 C ATOM 249 CD1 TYR A 29 -5.790 -17.711 -43.331 1.00 34.34 C ATOM 250 CD2 TYR A 29 -5.006 -17.855 -45.578 1.00 41.51 C ATOM 251 CE1 TYR A 29 -7.094 -17.805 -43.775 1.00 1.15 C ATOM 252 CE2 TYR A 29 -6.307 -17.947 -46.030 1.00 70.24 C ATOM 253 CZ TYR A 29 -7.348 -17.922 -45.126 1.00 14.31 C ATOM 254 OH TYR A 29 -8.647 -18.016 -45.573 1.00 20.23 O ATOM 0 H TYR A 29 -2.450 -18.022 -41.448 1.00 21.53 H new ATOM 0 HA TYR A 29 -3.476 -19.738 -43.341 1.00 33.20 H new ATOM 0 HB2 TYR A 29 -3.260 -16.940 -42.890 1.00 74.22 H new ATOM 0 HB3 TYR A 29 -2.678 -17.207 -44.521 1.00 74.22 H new ATOM 0 HD1 TYR A 29 -5.595 -17.618 -42.273 1.00 34.34 H new ATOM 0 HD2 TYR A 29 -4.194 -17.877 -46.290 1.00 41.51 H new ATOM 0 HE1 TYR A 29 -7.911 -17.787 -43.069 1.00 1.15 H new ATOM 0 HE2 TYR A 29 -6.509 -18.038 -47.087 1.00 70.24 H new ATOM 0 HH TYR A 29 -8.652 -18.091 -46.550 1.00 20.23 H new ATOM 264 N LEU A 30 -0.426 -18.722 -44.102 1.00 4.24 N ATOM 265 CA LEU A 30 0.728 -19.007 -44.946 1.00 14.30 C ATOM 266 C LEU A 30 1.930 -19.422 -44.103 1.00 30.32 C ATOM 267 O LEU A 30 3.057 -19.469 -44.593 1.00 44.31 O ATOM 268 CB LEU A 30 1.082 -17.782 -45.792 1.00 14.34 C ATOM 269 CG LEU A 30 -0.072 -17.143 -46.564 1.00 4.02 C ATOM 270 CD1 LEU A 30 0.447 -16.077 -47.516 1.00 62.44 C ATOM 271 CD2 LEU A 30 -0.857 -18.202 -47.324 1.00 31.10 C ATOM 0 H LEU A 30 -0.269 -17.994 -43.405 1.00 4.24 H new ATOM 0 HA LEU A 30 0.468 -19.834 -45.607 1.00 14.30 H new ATOM 0 HB2 LEU A 30 1.517 -17.027 -45.137 1.00 14.34 H new ATOM 0 HB3 LEU A 30 1.855 -18.069 -46.505 1.00 14.34 H new ATOM 0 HG LEU A 30 -0.742 -16.666 -45.848 1.00 4.02 H new ATOM 0 HD11 LEU A 30 -0.389 -15.634 -48.057 1.00 62.44 H new ATOM 0 HD12 LEU A 30 0.964 -15.303 -46.949 1.00 62.44 H new ATOM 0 HD13 LEU A 30 1.139 -16.529 -48.226 1.00 62.44 H new ATOM 0 HD21 LEU A 30 -1.675 -17.729 -47.868 1.00 31.10 H new ATOM 0 HD22 LEU A 30 -0.197 -18.708 -48.029 1.00 31.10 H new ATOM 0 HD23 LEU A 30 -1.262 -18.929 -46.620 1.00 31.10 H new ATOM 283 N GLN A 31 1.679 -19.724 -42.833 1.00 30.13 N ATOM 284 CA GLN A 31 2.740 -20.137 -41.923 1.00 62.14 C ATOM 285 C GLN A 31 3.902 -19.149 -41.958 1.00 23.35 C ATOM 286 O GLN A 31 5.064 -19.546 -42.051 1.00 45.25 O ATOM 287 CB GLN A 31 3.235 -21.538 -42.284 1.00 64.41 C ATOM 288 CG GLN A 31 2.297 -22.648 -41.838 1.00 15.13 C ATOM 289 CD GLN A 31 1.308 -23.045 -42.917 1.00 31.42 C ATOM 290 OE1 GLN A 31 1.636 -23.053 -44.104 1.00 1.42 O ATOM 291 NE2 GLN A 31 0.089 -23.378 -42.509 1.00 32.40 N ATOM 0 H GLN A 31 0.751 -19.690 -42.412 1.00 30.13 H new ATOM 0 HA GLN A 31 2.331 -20.154 -40.913 1.00 62.14 H new ATOM 0 HB2 GLN A 31 3.370 -21.600 -43.364 1.00 64.41 H new ATOM 0 HB3 GLN A 31 4.214 -21.697 -41.831 1.00 64.41 H new ATOM 0 HG2 GLN A 31 2.884 -23.520 -41.549 1.00 15.13 H new ATOM 0 HG3 GLN A 31 1.751 -22.323 -40.952 1.00 15.13 H new ATOM 0 HE21 GLN A 31 -0.140 -23.357 -41.515 1.00 32.40 H new ATOM 0 HE22 GLN A 31 -0.619 -23.654 -43.189 1.00 32.40 H new ATOM 300 N ARG A 32 3.581 -17.862 -41.885 1.00 62.41 N ATOM 301 CA ARG A 32 4.598 -16.818 -41.910 1.00 24.12 C ATOM 302 C ARG A 32 4.495 -15.928 -40.675 1.00 22.40 C ATOM 303 O ARG A 32 3.456 -15.881 -40.017 1.00 34.44 O ATOM 304 CB ARG A 32 4.458 -15.971 -43.176 1.00 34.23 C ATOM 305 CG ARG A 32 3.116 -15.266 -43.292 1.00 2.22 C ATOM 306 CD ARG A 32 3.283 -13.812 -43.706 1.00 13.30 C ATOM 307 NE ARG A 32 4.162 -13.670 -44.864 1.00 43.31 N ATOM 308 CZ ARG A 32 4.447 -12.504 -45.431 1.00 52.04 C ATOM 309 NH1 ARG A 32 3.926 -11.384 -44.950 1.00 74.14 N ATOM 310 NH2 ARG A 32 5.255 -12.457 -46.484 1.00 70.13 N ATOM 0 H ARG A 32 2.624 -17.517 -41.808 1.00 62.41 H new ATOM 0 HA ARG A 32 5.576 -17.299 -41.909 1.00 24.12 H new ATOM 0 HB2 ARG A 32 5.253 -15.226 -43.194 1.00 34.23 H new ATOM 0 HB3 ARG A 32 4.600 -16.610 -44.048 1.00 34.23 H new ATOM 0 HG2 ARG A 32 2.494 -15.784 -44.022 1.00 2.22 H new ATOM 0 HG3 ARG A 32 2.594 -15.315 -42.336 1.00 2.22 H new ATOM 0 HD2 ARG A 32 2.307 -13.387 -43.938 1.00 13.30 H new ATOM 0 HD3 ARG A 32 3.689 -13.242 -42.871 1.00 13.30 H new ATOM 0 HE ARG A 32 4.580 -14.513 -45.259 1.00 43.31 H new ATOM 0 HH11 ARG A 32 3.304 -11.417 -44.142 1.00 74.14 H new ATOM 0 HH12 ARG A 32 4.147 -10.490 -45.388 1.00 74.14 H new ATOM 0 HH21 ARG A 32 5.657 -13.317 -46.857 1.00 70.13 H new ATOM 0 HH22 ARG A 32 5.474 -11.561 -46.919 1.00 70.13 H new ATOM 324 N ALA A 33 5.579 -15.224 -40.368 1.00 72.40 N ATOM 325 CA ALA A 33 5.609 -14.334 -39.214 1.00 21.14 C ATOM 326 C ALA A 33 6.241 -12.993 -39.570 1.00 52.21 C ATOM 327 O ALA A 33 7.314 -12.940 -40.173 1.00 45.10 O ATOM 328 CB ALA A 33 6.365 -14.986 -38.065 1.00 72.44 C ATOM 0 H ALA A 33 6.448 -15.253 -40.902 1.00 72.40 H new ATOM 0 HA ALA A 33 4.581 -14.150 -38.902 1.00 21.14 H new ATOM 0 HB1 ALA A 33 6.380 -14.311 -37.210 1.00 72.44 H new ATOM 0 HB2 ALA A 33 5.870 -15.916 -37.785 1.00 72.44 H new ATOM 0 HB3 ALA A 33 7.387 -15.199 -38.377 1.00 72.44 H new ATOM 334 N THR A 34 5.569 -11.909 -39.195 1.00 23.15 N ATOM 335 CA THR A 34 6.064 -10.568 -39.478 1.00 33.41 C ATOM 336 C THR A 34 6.500 -9.862 -38.199 1.00 5.30 C ATOM 337 O THR A 34 5.667 -9.449 -37.390 1.00 54.04 O ATOM 338 CB THR A 34 4.995 -9.712 -40.184 1.00 43.13 C ATOM 339 OG1 THR A 34 3.773 -10.449 -40.296 1.00 65.22 O ATOM 340 CG2 THR A 34 5.467 -9.288 -41.566 1.00 71.24 C ATOM 0 H THR A 34 4.681 -11.934 -38.695 1.00 23.15 H new ATOM 0 HA THR A 34 6.923 -10.681 -40.139 1.00 33.41 H new ATOM 0 HB THR A 34 4.825 -8.817 -39.586 1.00 43.13 H new ATOM 0 HG1 THR A 34 3.098 -9.897 -40.744 1.00 65.22 H new ATOM 0 HG21 THR A 34 4.696 -8.685 -42.045 1.00 71.24 H new ATOM 0 HG22 THR A 34 6.381 -8.702 -41.474 1.00 71.24 H new ATOM 0 HG23 THR A 34 5.663 -10.173 -42.171 1.00 71.24 H new ATOM 348 N CYS A 35 7.810 -9.725 -38.021 1.00 73.14 N ATOM 349 CA CYS A 35 8.357 -9.069 -36.839 1.00 75.31 C ATOM 350 C CYS A 35 7.796 -7.659 -36.693 1.00 1.03 C ATOM 351 O CYS A 35 8.030 -6.794 -37.538 1.00 30.33 O ATOM 352 CB CYS A 35 9.883 -9.018 -36.919 1.00 1.31 C ATOM 353 SG CYS A 35 10.678 -8.347 -35.441 1.00 73.42 S ATOM 0 H CYS A 35 8.513 -10.060 -38.680 1.00 73.14 H new ATOM 0 HA CYS A 35 8.066 -9.649 -35.963 1.00 75.31 H new ATOM 0 HB2 CYS A 35 10.261 -10.025 -37.096 1.00 1.31 H new ATOM 0 HB3 CYS A 35 10.171 -8.414 -37.779 1.00 1.31 H new ATOM 0 HG CYS A 35 11.631 -9.145 -35.061 1.00 73.42 H new ATOM 359 N LYS A 36 7.052 -7.432 -35.614 1.00 32.33 N ATOM 360 CA LYS A 36 6.457 -6.127 -35.355 1.00 1.23 C ATOM 361 C LYS A 36 7.378 -5.270 -34.491 1.00 72.43 C ATOM 362 O LYS A 36 6.928 -4.606 -33.558 1.00 75.23 O ATOM 363 CB LYS A 36 5.101 -6.290 -34.666 1.00 33.23 C ATOM 364 CG LYS A 36 4.110 -7.122 -35.463 1.00 74.31 C ATOM 365 CD LYS A 36 3.436 -6.298 -36.547 1.00 42.52 C ATOM 366 CE LYS A 36 3.129 -7.138 -37.777 1.00 43.52 C ATOM 367 NZ LYS A 36 1.671 -7.174 -38.074 1.00 24.20 N ATOM 0 H LYS A 36 6.847 -8.136 -34.905 1.00 32.33 H new ATOM 0 HA LYS A 36 6.314 -5.625 -36.312 1.00 1.23 H new ATOM 0 HB2 LYS A 36 5.251 -6.754 -33.691 1.00 33.23 H new ATOM 0 HB3 LYS A 36 4.673 -5.304 -34.487 1.00 33.23 H new ATOM 0 HG2 LYS A 36 4.626 -7.969 -35.916 1.00 74.31 H new ATOM 0 HG3 LYS A 36 3.354 -7.531 -34.792 1.00 74.31 H new ATOM 0 HD2 LYS A 36 2.512 -5.870 -36.158 1.00 42.52 H new ATOM 0 HD3 LYS A 36 4.081 -5.465 -36.826 1.00 42.52 H new ATOM 0 HE2 LYS A 36 3.665 -6.734 -38.636 1.00 43.52 H new ATOM 0 HE3 LYS A 36 3.494 -8.154 -37.623 1.00 43.52 H new ATOM 0 HZ1 LYS A 36 1.463 -7.984 -38.692 1.00 24.20 H new ATOM 0 HZ2 LYS A 36 1.138 -7.270 -37.186 1.00 24.20 H new ATOM 0 HZ3 LYS A 36 1.392 -6.293 -38.551 1.00 24.20 H new ATOM 381 N ARG A 37 8.668 -5.290 -34.809 1.00 23.51 N ATOM 382 CA ARG A 37 9.651 -4.516 -34.062 1.00 24.52 C ATOM 383 C ARG A 37 9.984 -3.215 -34.787 1.00 41.40 C ATOM 384 O ARG A 37 9.955 -3.154 -36.015 1.00 10.41 O ATOM 385 CB ARG A 37 10.926 -5.335 -33.853 1.00 54.40 C ATOM 386 CG ARG A 37 11.923 -4.682 -32.909 1.00 3.43 C ATOM 387 CD ARG A 37 12.950 -3.856 -33.668 1.00 15.42 C ATOM 388 NE ARG A 37 14.278 -3.949 -33.067 1.00 74.32 N ATOM 389 CZ ARG A 37 14.646 -3.265 -31.990 1.00 41.30 C ATOM 390 NH1 ARG A 37 13.789 -2.444 -31.397 1.00 71.50 N ATOM 391 NH2 ARG A 37 15.872 -3.402 -31.502 1.00 51.00 N ATOM 0 H ARG A 37 9.057 -5.834 -35.579 1.00 23.51 H new ATOM 0 HA ARG A 37 9.221 -4.272 -33.091 1.00 24.52 H new ATOM 0 HB2 ARG A 37 10.657 -6.316 -33.462 1.00 54.40 H new ATOM 0 HB3 ARG A 37 11.405 -5.497 -34.818 1.00 54.40 H new ATOM 0 HG2 ARG A 37 11.392 -4.044 -32.202 1.00 3.43 H new ATOM 0 HG3 ARG A 37 12.431 -5.450 -32.326 1.00 3.43 H new ATOM 0 HD2 ARG A 37 12.996 -4.196 -34.703 1.00 15.42 H new ATOM 0 HD3 ARG A 37 12.633 -2.813 -33.688 1.00 15.42 H new ATOM 0 HE ARG A 37 14.960 -4.573 -33.498 1.00 74.32 H new ATOM 0 HH11 ARG A 37 12.845 -2.337 -31.768 1.00 71.50 H new ATOM 0 HH12 ARG A 37 14.074 -1.920 -30.570 1.00 71.50 H new ATOM 0 HH21 ARG A 37 16.533 -4.033 -31.954 1.00 51.00 H new ATOM 0 HH22 ARG A 37 16.153 -2.876 -30.675 1.00 51.00 H new ATOM 405 N GLU A 38 10.298 -2.178 -34.017 1.00 11.22 N ATOM 406 CA GLU A 38 10.634 -0.878 -34.587 1.00 72.42 C ATOM 407 C GLU A 38 12.059 -0.876 -35.134 1.00 51.14 C ATOM 408 O GLU A 38 12.906 -0.105 -34.685 1.00 12.24 O ATOM 409 CB GLU A 38 10.477 0.221 -33.534 1.00 2.35 C ATOM 410 CG GLU A 38 9.031 0.532 -33.189 1.00 42.51 C ATOM 411 CD GLU A 38 8.861 1.908 -32.575 1.00 73.45 C ATOM 412 OE1 GLU A 38 9.851 2.445 -32.037 1.00 11.11 O ATOM 413 OE2 GLU A 38 7.736 2.447 -32.634 1.00 1.51 O ATOM 0 H GLU A 38 10.327 -2.212 -32.998 1.00 11.22 H new ATOM 0 HA GLU A 38 9.947 -0.682 -35.411 1.00 72.42 H new ATOM 0 HB2 GLU A 38 11.001 -0.079 -32.627 1.00 2.35 H new ATOM 0 HB3 GLU A 38 10.959 1.130 -33.895 1.00 2.35 H new ATOM 0 HG2 GLU A 38 8.423 0.463 -34.091 1.00 42.51 H new ATOM 0 HG3 GLU A 38 8.657 -0.220 -32.495 1.00 42.51 H new ATOM 420 N GLY A 39 12.316 -1.746 -36.105 1.00 41.14 N ATOM 421 CA GLY A 39 13.639 -1.828 -36.697 1.00 53.24 C ATOM 422 C GLY A 39 13.785 -3.017 -37.626 1.00 45.11 C ATOM 423 O GLY A 39 14.571 -2.980 -38.572 1.00 31.14 O ATOM 0 H GLY A 39 11.632 -2.396 -36.493 1.00 41.14 H new ATOM 0 HA2 GLY A 39 13.844 -0.911 -37.250 1.00 53.24 H new ATOM 0 HA3 GLY A 39 14.385 -1.896 -35.905 1.00 53.24 H new ATOM 427 N CYS A 40 13.028 -4.074 -37.355 1.00 64.25 N ATOM 428 CA CYS A 40 13.079 -5.281 -38.172 1.00 15.44 C ATOM 429 C CYS A 40 12.043 -5.224 -39.291 1.00 64.11 C ATOM 430 O CYS A 40 12.372 -4.936 -40.441 1.00 5.04 O ATOM 431 CB CYS A 40 12.843 -6.520 -37.306 1.00 52.50 C ATOM 432 SG CYS A 40 14.344 -7.456 -36.933 1.00 3.34 S ATOM 0 H CYS A 40 12.371 -4.120 -36.576 1.00 64.25 H new ATOM 0 HA CYS A 40 14.070 -5.344 -38.621 1.00 15.44 H new ATOM 0 HB2 CYS A 40 12.377 -6.212 -36.370 1.00 52.50 H new ATOM 0 HB3 CYS A 40 12.135 -7.176 -37.814 1.00 52.50 H new ATOM 0 HG CYS A 40 14.227 -8.666 -37.395 1.00 3.34 H new ATOM 438 N GLY A 41 10.790 -5.503 -38.946 1.00 63.34 N ATOM 439 CA GLY A 41 9.727 -5.480 -39.933 1.00 1.13 C ATOM 440 C GLY A 41 10.078 -6.261 -41.183 1.00 72.40 C ATOM 441 O GLY A 41 10.189 -5.692 -42.269 1.00 30.33 O ATOM 0 H GLY A 41 10.492 -5.744 -38.001 1.00 63.34 H new ATOM 0 HA2 GLY A 41 8.819 -5.893 -39.494 1.00 1.13 H new ATOM 0 HA3 GLY A 41 9.509 -4.447 -40.203 1.00 1.13 H new ATOM 445 N PHE A 42 10.255 -7.569 -41.032 1.00 73.22 N ATOM 446 CA PHE A 42 10.599 -8.430 -42.158 1.00 70.21 C ATOM 447 C PHE A 42 9.745 -9.693 -42.157 1.00 50.02 C ATOM 448 O PHE A 42 9.406 -10.226 -41.100 1.00 63.35 O ATOM 449 CB PHE A 42 12.082 -8.803 -42.107 1.00 1.45 C ATOM 450 CG PHE A 42 12.438 -9.688 -40.947 1.00 75.22 C ATOM 451 CD1 PHE A 42 12.341 -9.220 -39.646 1.00 3.45 C ATOM 452 CD2 PHE A 42 12.870 -10.988 -41.157 1.00 43.14 C ATOM 453 CE1 PHE A 42 12.668 -10.032 -38.577 1.00 1.23 C ATOM 454 CE2 PHE A 42 13.199 -11.805 -40.092 1.00 70.54 C ATOM 455 CZ PHE A 42 13.097 -11.327 -38.800 1.00 63.12 C ATOM 0 H PHE A 42 10.166 -8.057 -40.141 1.00 73.22 H new ATOM 0 HA PHE A 42 10.401 -7.880 -43.078 1.00 70.21 H new ATOM 0 HB2 PHE A 42 12.354 -9.307 -43.035 1.00 1.45 H new ATOM 0 HB3 PHE A 42 12.676 -7.891 -42.054 1.00 1.45 H new ATOM 0 HD1 PHE A 42 12.006 -8.209 -39.466 1.00 3.45 H new ATOM 0 HD2 PHE A 42 12.951 -11.367 -42.165 1.00 43.14 H new ATOM 0 HE1 PHE A 42 12.588 -9.655 -37.568 1.00 1.23 H new ATOM 0 HE2 PHE A 42 13.535 -12.816 -40.270 1.00 70.54 H new ATOM 0 HZ PHE A 42 13.352 -11.964 -37.966 1.00 63.12 H new ATOM 465 N ASP A 43 9.399 -10.167 -43.350 1.00 10.15 N ATOM 466 CA ASP A 43 8.584 -11.368 -43.488 1.00 22.42 C ATOM 467 C ASP A 43 9.460 -12.616 -43.538 1.00 12.33 C ATOM 468 O ASP A 43 10.534 -12.609 -44.139 1.00 53.25 O ATOM 469 CB ASP A 43 7.723 -11.283 -44.750 1.00 53.24 C ATOM 470 CG ASP A 43 8.513 -11.578 -46.010 1.00 30.14 C ATOM 471 OD1 ASP A 43 9.422 -10.786 -46.339 1.00 54.03 O ATOM 472 OD2 ASP A 43 8.223 -12.599 -46.667 1.00 33.01 O ATOM 0 H ASP A 43 9.670 -9.738 -44.234 1.00 10.15 H new ATOM 0 HA ASP A 43 7.933 -11.438 -42.617 1.00 22.42 H new ATOM 0 HB2 ASP A 43 6.895 -11.988 -44.670 1.00 53.24 H new ATOM 0 HB3 ASP A 43 7.287 -10.287 -44.823 1.00 53.24 H new ATOM 477 N TYR A 44 8.994 -13.685 -42.902 1.00 2.32 N ATOM 478 CA TYR A 44 9.737 -14.939 -42.870 1.00 44.10 C ATOM 479 C TYR A 44 8.840 -16.092 -42.430 1.00 75.24 C ATOM 480 O TYR A 44 7.920 -15.908 -41.632 1.00 34.10 O ATOM 481 CB TYR A 44 10.936 -14.823 -41.927 1.00 33.51 C ATOM 482 CG TYR A 44 10.565 -14.400 -40.524 1.00 64.15 C ATOM 483 CD1 TYR A 44 10.274 -13.074 -40.231 1.00 33.54 C ATOM 484 CD2 TYR A 44 10.503 -15.328 -39.492 1.00 1.20 C ATOM 485 CE1 TYR A 44 9.935 -12.683 -38.950 1.00 41.44 C ATOM 486 CE2 TYR A 44 10.165 -14.946 -38.208 1.00 42.45 C ATOM 487 CZ TYR A 44 9.882 -13.623 -37.943 1.00 43.31 C ATOM 488 OH TYR A 44 9.543 -13.237 -36.665 1.00 24.35 O ATOM 0 H TYR A 44 8.105 -13.708 -42.402 1.00 2.32 H new ATOM 0 HA TYR A 44 10.095 -15.145 -43.879 1.00 44.10 H new ATOM 0 HB2 TYR A 44 11.448 -15.784 -41.884 1.00 33.51 H new ATOM 0 HB3 TYR A 44 11.643 -14.103 -42.339 1.00 33.51 H new ATOM 0 HD1 TYR A 44 10.313 -12.336 -41.018 1.00 33.54 H new ATOM 0 HD2 TYR A 44 10.723 -16.365 -39.697 1.00 1.20 H new ATOM 0 HE1 TYR A 44 9.713 -11.647 -38.739 1.00 41.44 H new ATOM 0 HE2 TYR A 44 10.123 -15.680 -37.416 1.00 42.45 H new ATOM 0 HH TYR A 44 9.550 -14.019 -36.074 1.00 24.35 H new ATOM 498 N CYS A 45 9.115 -17.281 -42.955 1.00 24.21 N ATOM 499 CA CYS A 45 8.334 -18.466 -42.616 1.00 33.24 C ATOM 500 C CYS A 45 8.529 -18.846 -41.153 1.00 42.22 C ATOM 501 O CYS A 45 9.658 -18.970 -40.678 1.00 42.24 O ATOM 502 CB CYS A 45 8.729 -19.637 -43.518 1.00 65.31 C ATOM 503 SG CYS A 45 7.331 -20.629 -44.093 1.00 72.22 S ATOM 0 H CYS A 45 9.872 -17.450 -43.617 1.00 24.21 H new ATOM 0 HA CYS A 45 7.281 -18.234 -42.774 1.00 33.24 H new ATOM 0 HB2 CYS A 45 9.267 -19.250 -44.384 1.00 65.31 H new ATOM 0 HB3 CYS A 45 9.420 -20.282 -42.976 1.00 65.31 H new ATOM 0 HG CYS A 45 6.278 -20.346 -43.385 1.00 72.22 H new ATOM 509 N THR A 46 7.421 -19.028 -40.441 1.00 45.13 N ATOM 510 CA THR A 46 7.470 -19.392 -39.031 1.00 53.23 C ATOM 511 C THR A 46 7.783 -20.873 -38.855 1.00 75.43 C ATOM 512 O THR A 46 7.930 -21.360 -37.734 1.00 12.30 O ATOM 513 CB THR A 46 6.140 -19.073 -38.322 1.00 33.02 C ATOM 514 OG1 THR A 46 6.188 -19.526 -36.965 1.00 50.32 O ATOM 515 CG2 THR A 46 4.971 -19.730 -39.041 1.00 60.34 C ATOM 0 H THR A 46 6.479 -18.929 -40.818 1.00 45.13 H new ATOM 0 HA THR A 46 8.266 -18.799 -38.580 1.00 53.23 H new ATOM 0 HB THR A 46 5.995 -17.993 -38.339 1.00 33.02 H new ATOM 0 HG1 THR A 46 6.796 -20.292 -36.897 1.00 50.32 H new ATOM 0 HG21 THR A 46 4.043 -19.490 -38.522 1.00 60.34 H new ATOM 0 HG22 THR A 46 4.920 -19.360 -40.065 1.00 60.34 H new ATOM 0 HG23 THR A 46 5.112 -20.811 -39.052 1.00 60.34 H new ATOM 523 N LYS A 47 7.884 -21.588 -39.971 1.00 73.01 N ATOM 524 CA LYS A 47 8.181 -23.015 -39.941 1.00 3.20 C ATOM 525 C LYS A 47 9.669 -23.256 -39.708 1.00 40.13 C ATOM 526 O LYS A 47 10.053 -23.999 -38.804 1.00 32.23 O ATOM 527 CB LYS A 47 7.747 -23.675 -41.253 1.00 12.33 C ATOM 528 CG LYS A 47 6.277 -23.477 -41.575 1.00 54.30 C ATOM 529 CD LYS A 47 5.394 -24.376 -40.725 1.00 42.31 C ATOM 530 CE LYS A 47 4.918 -23.662 -39.469 1.00 5.03 C ATOM 531 NZ LYS A 47 3.501 -23.991 -39.148 1.00 41.35 N ATOM 0 H LYS A 47 7.764 -21.202 -40.908 1.00 73.01 H new ATOM 0 HA LYS A 47 7.625 -23.459 -39.116 1.00 3.20 H new ATOM 0 HB2 LYS A 47 8.347 -23.271 -42.069 1.00 12.33 H new ATOM 0 HB3 LYS A 47 7.958 -24.743 -41.200 1.00 12.33 H new ATOM 0 HG2 LYS A 47 6.004 -22.435 -41.408 1.00 54.30 H new ATOM 0 HG3 LYS A 47 6.103 -23.687 -42.630 1.00 54.30 H new ATOM 0 HD2 LYS A 47 4.533 -24.700 -41.309 1.00 42.31 H new ATOM 0 HD3 LYS A 47 5.947 -25.274 -40.447 1.00 42.31 H new ATOM 0 HE2 LYS A 47 5.555 -23.940 -38.629 1.00 5.03 H new ATOM 0 HE3 LYS A 47 5.020 -22.585 -39.603 1.00 5.03 H new ATOM 0 HZ1 LYS A 47 2.915 -23.138 -39.250 1.00 41.35 H new ATOM 0 HZ2 LYS A 47 3.159 -24.726 -39.799 1.00 41.35 H new ATOM 0 HZ3 LYS A 47 3.438 -24.339 -38.170 1.00 41.35 H new ATOM 545 N CYS A 48 10.502 -22.622 -40.526 1.00 22.31 N ATOM 546 CA CYS A 48 11.949 -22.767 -40.406 1.00 44.21 C ATOM 547 C CYS A 48 12.595 -21.448 -40.000 1.00 62.21 C ATOM 548 O CYS A 48 13.821 -21.335 -39.944 1.00 41.41 O ATOM 549 CB CYS A 48 12.544 -23.256 -41.728 1.00 21.14 C ATOM 550 SG CYS A 48 12.075 -22.257 -43.162 1.00 44.03 S ATOM 0 H CYS A 48 10.201 -22.003 -41.279 1.00 22.31 H new ATOM 0 HA CYS A 48 12.153 -23.504 -39.629 1.00 44.21 H new ATOM 0 HB2 CYS A 48 13.631 -23.265 -41.644 1.00 21.14 H new ATOM 0 HB3 CYS A 48 12.229 -24.286 -41.897 1.00 21.14 H new ATOM 0 HG CYS A 48 12.628 -22.747 -44.232 1.00 44.03 H new ATOM 556 N LEU A 49 11.765 -20.450 -39.717 1.00 50.22 N ATOM 557 CA LEU A 49 12.256 -19.136 -39.316 1.00 13.21 C ATOM 558 C LEU A 49 13.285 -18.612 -40.312 1.00 25.14 C ATOM 559 O LEU A 49 14.421 -18.311 -39.946 1.00 12.53 O ATOM 560 CB LEU A 49 12.871 -19.204 -37.918 1.00 40.10 C ATOM 561 CG LEU A 49 11.908 -19.527 -36.775 1.00 52.43 C ATOM 562 CD1 LEU A 49 12.622 -19.444 -35.436 1.00 14.02 C ATOM 563 CD2 LEU A 49 10.712 -18.588 -36.804 1.00 44.23 C ATOM 0 H LEU A 49 10.749 -20.526 -39.758 1.00 50.22 H new ATOM 0 HA LEU A 49 11.410 -18.449 -39.301 1.00 13.21 H new ATOM 0 HB2 LEU A 49 13.659 -19.957 -37.926 1.00 40.10 H new ATOM 0 HB3 LEU A 49 13.347 -18.247 -37.706 1.00 40.10 H new ATOM 0 HG LEU A 49 11.546 -20.547 -36.907 1.00 52.43 H new ATOM 0 HD11 LEU A 49 11.921 -19.677 -34.635 1.00 14.02 H new ATOM 0 HD12 LEU A 49 13.445 -20.159 -35.417 1.00 14.02 H new ATOM 0 HD13 LEU A 49 13.013 -18.437 -35.294 1.00 14.02 H new ATOM 0 HD21 LEU A 49 10.037 -18.833 -35.984 1.00 44.23 H new ATOM 0 HD22 LEU A 49 11.055 -17.559 -36.697 1.00 44.23 H new ATOM 0 HD23 LEU A 49 10.185 -18.699 -37.752 1.00 44.23 H new ATOM 575 N CYS A 50 12.879 -18.505 -41.573 1.00 33.02 N ATOM 576 CA CYS A 50 13.766 -18.016 -42.623 1.00 23.04 C ATOM 577 C CYS A 50 13.000 -17.163 -43.628 1.00 52.34 C ATOM 578 O CYS A 50 11.770 -17.171 -43.654 1.00 11.33 O ATOM 579 CB CYS A 50 14.439 -19.188 -43.338 1.00 4.21 C ATOM 580 SG CYS A 50 16.011 -19.697 -42.603 1.00 43.42 S ATOM 0 H CYS A 50 11.942 -18.750 -41.893 1.00 33.02 H new ATOM 0 HA CYS A 50 14.532 -17.396 -42.158 1.00 23.04 H new ATOM 0 HB2 CYS A 50 13.758 -20.039 -43.338 1.00 4.21 H new ATOM 0 HB3 CYS A 50 14.609 -18.915 -44.380 1.00 4.21 H new ATOM 0 HG CYS A 50 16.000 -19.435 -41.330 1.00 43.42 H new ATOM 586 N ASN A 51 13.736 -16.426 -44.454 1.00 4.31 N ATOM 587 CA ASN A 51 13.125 -15.565 -45.461 1.00 50.42 C ATOM 588 C ASN A 51 12.094 -16.334 -46.281 1.00 63.31 C ATOM 589 O ASN A 51 12.408 -17.358 -46.889 1.00 45.33 O ATOM 590 CB ASN A 51 14.199 -14.984 -46.384 1.00 31.11 C ATOM 591 CG ASN A 51 15.372 -14.408 -45.616 1.00 63.22 C ATOM 592 OD1 ASN A 51 16.528 -14.707 -45.911 1.00 61.02 O ATOM 593 ND2 ASN A 51 15.077 -13.575 -44.624 1.00 73.32 N ATOM 0 H ASN A 51 14.756 -16.408 -44.446 1.00 4.31 H new ATOM 0 HA ASN A 51 12.617 -14.749 -44.947 1.00 50.42 H new ATOM 0 HB2 ASN A 51 14.556 -15.764 -47.057 1.00 31.11 H new ATOM 0 HB3 ASN A 51 13.757 -14.205 -47.005 1.00 31.11 H new ATOM 0 HD21 ASN A 51 15.824 -13.155 -44.072 1.00 73.32 H new ATOM 0 HD22 ASN A 51 14.103 -13.356 -44.415 1.00 73.32 H new ATOM 600 N TYR A 52 10.865 -15.833 -46.295 1.00 10.21 N ATOM 601 CA TYR A 52 9.787 -16.474 -47.039 1.00 3.30 C ATOM 602 C TYR A 52 10.201 -16.733 -48.484 1.00 11.34 C ATOM 603 O TYR A 52 11.241 -16.254 -48.940 1.00 43.52 O ATOM 604 CB TYR A 52 8.529 -15.603 -47.007 1.00 62.00 C ATOM 605 CG TYR A 52 7.248 -16.384 -47.195 1.00 32.20 C ATOM 606 CD1 TYR A 52 6.788 -17.252 -46.212 1.00 45.43 C ATOM 607 CD2 TYR A 52 6.497 -16.254 -48.357 1.00 40.52 C ATOM 608 CE1 TYR A 52 5.618 -17.967 -46.381 1.00 43.41 C ATOM 609 CE2 TYR A 52 5.326 -16.965 -48.534 1.00 40.11 C ATOM 610 CZ TYR A 52 4.891 -17.820 -47.544 1.00 10.14 C ATOM 611 OH TYR A 52 3.725 -18.530 -47.716 1.00 44.14 O ATOM 0 H TYR A 52 10.590 -14.985 -45.800 1.00 10.21 H new ATOM 0 HA TYR A 52 9.572 -17.431 -46.564 1.00 3.30 H new ATOM 0 HB2 TYR A 52 8.487 -15.075 -46.054 1.00 62.00 H new ATOM 0 HB3 TYR A 52 8.601 -14.846 -47.788 1.00 62.00 H new ATOM 0 HD1 TYR A 52 7.355 -17.370 -45.300 1.00 45.43 H new ATOM 0 HD2 TYR A 52 6.835 -15.586 -49.135 1.00 40.52 H new ATOM 0 HE1 TYR A 52 5.275 -18.637 -45.607 1.00 43.41 H new ATOM 0 HE2 TYR A 52 4.754 -16.852 -49.443 1.00 40.11 H new ATOM 0 HH TYR A 52 3.334 -18.311 -48.588 1.00 44.14 H new ATOM 621 N HIS A 53 9.380 -17.494 -49.201 1.00 4.35 N ATOM 622 CA HIS A 53 9.660 -17.817 -50.596 1.00 64.30 C ATOM 623 C HIS A 53 9.267 -16.661 -51.511 1.00 15.24 C ATOM 624 O HIS A 53 9.454 -16.725 -52.726 1.00 43.01 O ATOM 625 CB HIS A 53 8.913 -19.085 -51.007 1.00 71.52 C ATOM 626 CG HIS A 53 9.062 -20.212 -50.032 1.00 51.52 C ATOM 627 ND1 HIS A 53 8.575 -20.370 -48.779 1.00 23.32 N flip ATOM 628 CD2 HIS A 53 9.791 -21.351 -50.304 1.00 32.41 C flip ATOM 629 CE1 HIS A 53 9.011 -21.589 -48.323 1.00 25.11 C flip ATOM 630 NE2 HIS A 53 9.742 -22.162 -49.262 1.00 3.24 N flip ATOM 0 H HIS A 53 8.516 -17.898 -48.840 1.00 4.35 H new ATOM 0 HA HIS A 53 10.732 -17.987 -50.696 1.00 64.30 H new ATOM 0 HB2 HIS A 53 7.854 -18.852 -51.121 1.00 71.52 H new ATOM 0 HB3 HIS A 53 9.275 -19.410 -51.983 1.00 71.52 H new ATOM 0 HD2 HIS A 53 10.319 -21.549 -51.225 1.00 32.41 H new ATOM 0 HE1 HIS A 53 8.792 -22.011 -47.353 1.00 25.11 H new ATOM 0 HE2 HIS A 53 10.192 -23.075 -49.194 1.00 3.24 H new ATOM 638 N THR A 54 8.719 -15.604 -50.919 1.00 13.33 N ATOM 639 CA THR A 54 8.297 -14.435 -51.680 1.00 44.32 C ATOM 640 C THR A 54 9.500 -13.639 -52.176 1.00 72.52 C ATOM 641 O THR A 54 9.773 -13.589 -53.375 1.00 50.04 O ATOM 642 CB THR A 54 7.397 -13.512 -50.839 1.00 14.14 C ATOM 643 OG1 THR A 54 7.821 -13.526 -49.471 1.00 5.42 O ATOM 644 CG2 THR A 54 5.941 -13.947 -50.928 1.00 10.02 C ATOM 0 H THR A 54 8.557 -15.534 -49.914 1.00 13.33 H new ATOM 0 HA THR A 54 7.729 -14.802 -52.535 1.00 44.32 H new ATOM 0 HB THR A 54 7.483 -12.500 -51.235 1.00 14.14 H new ATOM 0 HG1 THR A 54 7.244 -12.935 -48.944 1.00 5.42 H new ATOM 0 HG21 THR A 54 5.324 -13.280 -50.326 1.00 10.02 H new ATOM 0 HG22 THR A 54 5.612 -13.906 -51.966 1.00 10.02 H new ATOM 0 HG23 THR A 54 5.843 -14.967 -50.556 1.00 10.02 H new ATOM 652 N THR A 55 10.216 -13.016 -51.245 1.00 70.34 N ATOM 653 CA THR A 55 11.390 -12.222 -51.588 1.00 74.04 C ATOM 654 C THR A 55 12.349 -13.012 -52.470 1.00 72.22 C ATOM 655 O THR A 55 12.944 -12.467 -53.400 1.00 51.52 O ATOM 656 CB THR A 55 12.137 -11.753 -50.326 1.00 42.12 C ATOM 657 OG1 THR A 55 13.318 -11.031 -50.697 1.00 45.20 O ATOM 658 CG2 THR A 55 12.515 -12.937 -49.448 1.00 33.30 C ATOM 0 H THR A 55 10.004 -13.046 -50.248 1.00 70.34 H new ATOM 0 HA THR A 55 11.034 -11.349 -52.136 1.00 74.04 H new ATOM 0 HB THR A 55 11.474 -11.099 -49.760 1.00 42.12 H new ATOM 0 HG1 THR A 55 13.787 -10.734 -49.889 1.00 45.20 H new ATOM 0 HG21 THR A 55 13.042 -12.580 -48.563 1.00 33.30 H new ATOM 0 HG22 THR A 55 11.613 -13.467 -49.144 1.00 33.30 H new ATOM 0 HG23 THR A 55 13.162 -13.613 -50.007 1.00 33.30 H new ATOM 666 N LYS A 56 12.496 -14.298 -52.173 1.00 0.34 N ATOM 667 CA LYS A 56 13.382 -15.164 -52.941 1.00 21.35 C ATOM 668 C LYS A 56 13.354 -16.590 -52.399 1.00 34.14 C ATOM 669 O LYS A 56 12.600 -16.898 -51.476 1.00 30.41 O ATOM 670 CB LYS A 56 14.814 -14.623 -52.908 1.00 23.00 C ATOM 671 CG LYS A 56 15.297 -14.100 -54.249 1.00 4.20 C ATOM 672 CD LYS A 56 16.135 -15.135 -54.981 1.00 4.51 C ATOM 673 CE LYS A 56 15.470 -15.576 -56.276 1.00 33.14 C ATOM 674 NZ LYS A 56 16.470 -15.926 -57.323 1.00 51.13 N ATOM 0 H LYS A 56 12.013 -14.764 -51.405 1.00 0.34 H new ATOM 0 HA LYS A 56 13.029 -15.179 -53.972 1.00 21.35 H new ATOM 0 HB2 LYS A 56 14.874 -13.821 -52.172 1.00 23.00 H new ATOM 0 HB3 LYS A 56 15.485 -15.414 -52.573 1.00 23.00 H new ATOM 0 HG2 LYS A 56 14.440 -13.824 -54.863 1.00 4.20 H new ATOM 0 HG3 LYS A 56 15.885 -13.195 -54.097 1.00 4.20 H new ATOM 0 HD2 LYS A 56 17.119 -14.720 -55.199 1.00 4.51 H new ATOM 0 HD3 LYS A 56 16.290 -16.001 -54.337 1.00 4.51 H new ATOM 0 HE2 LYS A 56 14.832 -16.438 -56.081 1.00 33.14 H new ATOM 0 HE3 LYS A 56 14.825 -14.778 -56.643 1.00 33.14 H new ATOM 0 HZ1 LYS A 56 15.976 -16.221 -58.190 1.00 51.13 H new ATOM 0 HZ2 LYS A 56 17.063 -15.097 -57.528 1.00 51.13 H new ATOM 0 HZ3 LYS A 56 17.070 -16.705 -56.984 1.00 51.13 H new ATOM 688 N ASP A 57 14.181 -17.454 -52.977 1.00 34.30 N ATOM 689 CA ASP A 57 14.253 -18.846 -52.549 1.00 4.32 C ATOM 690 C ASP A 57 14.436 -18.941 -51.038 1.00 71.11 C ATOM 691 O ASP A 57 15.380 -18.382 -50.480 1.00 21.13 O ATOM 692 CB ASP A 57 15.402 -19.562 -53.261 1.00 1.12 C ATOM 693 CG ASP A 57 15.229 -19.580 -54.767 1.00 14.23 C ATOM 694 OD1 ASP A 57 14.355 -20.328 -55.256 1.00 44.13 O ATOM 695 OD2 ASP A 57 15.967 -18.846 -55.457 1.00 70.23 O ATOM 0 H ASP A 57 14.811 -17.215 -53.743 1.00 34.30 H new ATOM 0 HA ASP A 57 13.314 -19.331 -52.814 1.00 4.32 H new ATOM 0 HB2 ASP A 57 16.342 -19.070 -53.012 1.00 1.12 H new ATOM 0 HB3 ASP A 57 15.471 -20.586 -52.894 1.00 1.12 H new ATOM 700 N CYS A 58 13.526 -19.653 -50.381 1.00 21.21 N ATOM 701 CA CYS A 58 13.585 -19.821 -48.934 1.00 3.22 C ATOM 702 C CYS A 58 14.968 -20.295 -48.498 1.00 54.11 C ATOM 703 O CYS A 58 15.728 -19.544 -47.887 1.00 75.20 O ATOM 704 CB CYS A 58 12.522 -20.817 -48.471 1.00 64.10 C ATOM 705 SG CYS A 58 12.622 -21.242 -46.716 1.00 23.34 S ATOM 0 H CYS A 58 12.739 -20.123 -50.828 1.00 21.21 H new ATOM 0 HA CYS A 58 13.390 -18.853 -48.473 1.00 3.22 H new ATOM 0 HB2 CYS A 58 11.536 -20.401 -48.677 1.00 64.10 H new ATOM 0 HB3 CYS A 58 12.613 -21.729 -49.060 1.00 64.10 H new ATOM 0 HG CYS A 58 11.570 -21.924 -46.374 1.00 23.34 H new TER 711 CYS A 58 HETATM 712 ZN ZN A 101 13.527 -8.329 -33.922 1.00 51.24 ZN HETATM 713 ZN ZN A 102 9.795 -22.207 -45.461 1.00 51.10 ZN