USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 168 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 38 CYS SG : rot -60:sc= -0.979 USER MOD Set 1.2: A 39 CYS SG : rot 131:sc= -3.77! USER MOD Set 1.3: A 41 CYS SG : rot 108:sc= -1.11 USER MOD Set 1.4: A 42 CYS SG : rot 8:sc= 0.295 USER MOD Set 1.5: A 46 CYS SG : rot 180:sc= -1.23 USER MOD Set 1.6: A 49 CYS SG : rot 180:sc= -1.86! USER MOD Set 1.7: A 53 CYS SG : rot 8:sc= 0.307 USER MOD Set 1.8: A 55 CYS SG : rot 157:sc= 0.872 USER MOD Set 1.9: A 60 CYS SG : rot 87:sc= 0.186 USER MOD Set 1.10: A 64 CYS SG : rot 81:sc= -8.15! USER MOD Set 1.11: A 65 CYS SG : rot 75:sc= -4.83! USER MOD Set 1.12: A 66 GLN : amide:sc= -3.58! C(o=-24!,f=-27!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -103:sc= 1.23 (180deg=-0.852) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -44:sc= 0.103 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 4.885 -4.181 -4.327 1.00 0.00 N ATOM 13 CA CYS A 38 6.231 -4.193 -3.781 1.00 0.00 C ATOM 14 C CYS A 38 7.175 -3.570 -4.810 1.00 0.00 C ATOM 15 O CYS A 38 8.027 -2.744 -4.495 1.00 0.00 O ATOM 16 CB CYS A 38 6.669 -5.606 -3.387 1.00 0.00 C ATOM 17 SG CYS A 38 8.270 -5.696 -2.506 1.00 0.00 S ATOM 0 HA CYS A 38 6.258 -3.605 -2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.898 -6.047 -2.756 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.731 -6.216 -4.288 1.00 0.00 H new ATOM 0 HG CYS A 38 9.209 -5.207 -3.261 1.00 0.00 H new ATOM 22 N CYS A 39 6.997 -3.990 -6.066 1.00 0.00 N ATOM 23 CA CYS A 39 7.805 -3.496 -7.162 1.00 0.00 C ATOM 24 C CYS A 39 7.212 -3.962 -8.484 1.00 0.00 C ATOM 25 O CYS A 39 6.763 -5.105 -8.561 1.00 0.00 O ATOM 26 CB CYS A 39 9.238 -3.998 -7.004 1.00 0.00 C ATOM 27 SG CYS A 39 9.194 -5.766 -6.619 1.00 0.00 S ATOM 0 H CYS A 39 6.293 -4.676 -6.340 1.00 0.00 H new ATOM 0 HA CYS A 39 7.815 -2.406 -7.153 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.802 -3.825 -7.920 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.745 -3.451 -6.209 1.00 0.00 H new ATOM 0 HG CYS A 39 10.014 -6.401 -7.402 1.00 0.00 H new ATOM 32 N PRO A 40 7.218 -3.066 -9.506 1.00 0.00 N ATOM 33 CA PRO A 40 6.673 -3.413 -10.808 1.00 0.00 C ATOM 34 C PRO A 40 7.622 -4.341 -11.570 1.00 0.00 C ATOM 35 O PRO A 40 7.487 -4.516 -12.780 1.00 0.00 O ATOM 36 CB PRO A 40 6.454 -2.083 -11.510 1.00 0.00 C ATOM 37 CG PRO A 40 7.310 -1.071 -10.765 1.00 0.00 C ATOM 38 CD PRO A 40 7.741 -1.704 -9.451 1.00 0.00 C ATOM 0 HA PRO A 40 5.739 -3.970 -10.738 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.744 -2.143 -12.559 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.402 -1.798 -11.486 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.181 -0.796 -11.360 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.747 -0.156 -10.582 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.826 -1.700 -9.347 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.337 -1.159 -8.598 1.00 0.00 H new ATOM 46 N CYS A 41 8.562 -4.911 -10.830 1.00 0.00 N ATOM 47 CA CYS A 41 9.533 -5.816 -11.420 1.00 0.00 C ATOM 48 C CYS A 41 9.383 -7.184 -10.751 1.00 0.00 C ATOM 49 O CYS A 41 10.243 -8.051 -10.902 1.00 0.00 O ATOM 50 CB CYS A 41 10.959 -5.274 -11.298 1.00 0.00 C ATOM 51 SG CYS A 41 11.494 -4.899 -9.588 1.00 0.00 S ATOM 0 H CYS A 41 8.671 -4.763 -9.827 1.00 0.00 H new ATOM 0 HA CYS A 41 9.342 -5.912 -12.489 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.647 -6.002 -11.728 1.00 0.00 H new ATOM 0 HB3 CYS A 41 11.040 -4.367 -11.896 1.00 0.00 H new ATOM 0 HG CYS A 41 12.353 -5.793 -9.196 1.00 0.00 H new ATOM 56 N CYS A 42 8.285 -7.334 -10.025 1.00 0.00 N ATOM 57 CA CYS A 42 8.011 -8.583 -9.333 1.00 0.00 C ATOM 58 C CYS A 42 6.508 -8.664 -9.066 1.00 0.00 C ATOM 59 O CYS A 42 5.828 -7.640 -9.004 1.00 0.00 O ATOM 60 CB CYS A 42 8.828 -8.706 -8.044 1.00 0.00 C ATOM 61 SG CYS A 42 10.634 -8.865 -8.292 1.00 0.00 S ATOM 0 H CYS A 42 7.575 -6.612 -9.901 1.00 0.00 H new ATOM 0 HA CYS A 42 8.313 -9.423 -9.959 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.636 -7.830 -7.424 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.474 -9.574 -7.488 1.00 0.00 H new ATOM 0 HG CYS A 42 10.919 -8.671 -9.546 1.00 0.00 H new ATOM 66 N PRO A 43 6.018 -9.924 -8.909 1.00 0.00 N ATOM 67 CA PRO A 43 4.607 -10.151 -8.649 1.00 0.00 C ATOM 68 C PRO A 43 4.251 -9.796 -7.205 1.00 0.00 C ATOM 69 O PRO A 43 5.110 -9.363 -6.439 1.00 0.00 O ATOM 70 CB PRO A 43 4.379 -11.618 -8.974 1.00 0.00 C ATOM 71 CG PRO A 43 5.754 -12.268 -8.955 1.00 0.00 C ATOM 72 CD PRO A 43 6.794 -11.159 -8.975 1.00 0.00 C ATOM 0 HA PRO A 43 3.960 -9.517 -9.255 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.718 -12.082 -8.242 1.00 0.00 H new ATOM 0 HB3 PRO A 43 3.906 -11.733 -9.949 1.00 0.00 H new ATOM 0 HG2 PRO A 43 5.872 -12.886 -8.065 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.878 -12.924 -9.817 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.479 -11.242 -8.131 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.399 -11.199 -9.881 1.00 0.00 H new ATOM 80 N SER A 44 2.982 -9.995 -6.876 1.00 0.00 N ATOM 81 CA SER A 44 2.502 -9.700 -5.537 1.00 0.00 C ATOM 82 C SER A 44 2.845 -10.855 -4.592 1.00 0.00 C ATOM 83 O SER A 44 1.976 -11.358 -3.881 1.00 0.00 O ATOM 84 CB SER A 44 0.993 -9.444 -5.536 1.00 0.00 C ATOM 85 OG SER A 44 0.582 -8.677 -6.664 1.00 0.00 O ATOM 0 H SER A 44 2.273 -10.357 -7.514 1.00 0.00 H new ATOM 0 HA SER A 44 2.997 -8.794 -5.188 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.463 -10.397 -5.533 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.714 -8.921 -4.621 1.00 0.00 H new ATOM 0 HG SER A 44 -0.387 -8.536 -6.628 1.00 0.00 H new ATOM 91 N GLY A 45 4.112 -11.241 -4.617 1.00 0.00 N ATOM 92 CA GLY A 45 4.580 -12.327 -3.772 1.00 0.00 C ATOM 93 C GLY A 45 6.108 -12.360 -3.718 1.00 0.00 C ATOM 94 O GLY A 45 6.716 -11.718 -2.864 1.00 0.00 O ATOM 0 H GLY A 45 4.829 -10.821 -5.209 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.179 -12.208 -2.765 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.205 -13.277 -4.154 1.00 0.00 H new ATOM 98 N CYS A 46 6.685 -13.114 -4.642 1.00 0.00 N ATOM 99 CA CYS A 46 8.131 -13.240 -4.710 1.00 0.00 C ATOM 100 C CYS A 46 8.665 -13.430 -3.288 1.00 0.00 C ATOM 101 O CYS A 46 8.894 -12.456 -2.572 1.00 0.00 O ATOM 102 CB CYS A 46 8.771 -12.035 -5.403 1.00 0.00 C ATOM 103 SG CYS A 46 10.573 -12.179 -5.685 1.00 0.00 S ATOM 0 H CYS A 46 6.177 -13.644 -5.350 1.00 0.00 H new ATOM 0 HA CYS A 46 8.395 -14.108 -5.315 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.278 -11.882 -6.363 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.582 -11.145 -4.802 1.00 0.00 H new ATOM 0 HG CYS A 46 11.007 -11.106 -6.278 1.00 0.00 H new ATOM 108 N THR A 47 8.847 -14.690 -2.922 1.00 0.00 N ATOM 109 CA THR A 47 9.349 -15.021 -1.600 1.00 0.00 C ATOM 110 C THR A 47 10.605 -14.204 -1.287 1.00 0.00 C ATOM 111 O THR A 47 10.953 -14.016 -0.122 1.00 0.00 O ATOM 112 CB THR A 47 9.578 -16.532 -1.545 1.00 0.00 C ATOM 113 OG1 THR A 47 8.641 -16.989 -0.574 1.00 0.00 O ATOM 114 CG2 THR A 47 10.940 -16.896 -0.950 1.00 0.00 C ATOM 0 H THR A 47 8.655 -15.495 -3.519 1.00 0.00 H new ATOM 0 HA THR A 47 8.627 -14.759 -0.826 1.00 0.00 H new ATOM 0 HB THR A 47 9.498 -16.949 -2.549 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.719 -17.961 -0.476 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.052 -17.980 -0.934 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.732 -16.458 -1.558 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.008 -16.509 0.067 1.00 0.00 H new ATOM 122 N LYS A 48 11.250 -13.740 -2.347 1.00 0.00 N ATOM 123 CA LYS A 48 12.459 -12.947 -2.200 1.00 0.00 C ATOM 124 C LYS A 48 12.094 -11.564 -1.657 1.00 0.00 C ATOM 125 O LYS A 48 12.764 -11.008 -0.791 1.00 0.00 O ATOM 126 CB LYS A 48 13.236 -12.906 -3.517 1.00 0.00 C ATOM 127 CG LYS A 48 14.434 -13.856 -3.478 1.00 0.00 C ATOM 128 CD LYS A 48 15.644 -13.244 -4.186 1.00 0.00 C ATOM 129 CE LYS A 48 16.356 -14.284 -5.053 1.00 0.00 C ATOM 130 NZ LYS A 48 17.767 -14.432 -4.630 1.00 0.00 N ATOM 0 H LYS A 48 10.958 -13.898 -3.312 1.00 0.00 H new ATOM 0 HA LYS A 48 13.131 -13.407 -1.475 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.577 -13.180 -4.341 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.580 -11.890 -3.709 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.690 -14.082 -2.443 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.169 -14.800 -3.954 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.322 -12.407 -4.806 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.339 -12.844 -3.447 1.00 0.00 H new ATOM 0 HE2 LYS A 48 15.844 -15.243 -4.975 1.00 0.00 H new ATOM 0 HE3 LYS A 48 16.313 -13.984 -6.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.236 -15.142 -5.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.256 -13.519 -4.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.801 -14.739 -3.637 1.00 0.00 H new ATOM 144 N CYS A 49 11.001 -11.016 -2.197 1.00 0.00 N ATOM 145 CA CYS A 49 10.518 -9.711 -1.793 1.00 0.00 C ATOM 146 C CYS A 49 9.610 -9.857 -0.580 1.00 0.00 C ATOM 147 O CYS A 49 9.205 -8.840 -0.018 1.00 0.00 O ATOM 148 CB CYS A 49 9.771 -9.064 -2.955 1.00 0.00 C ATOM 149 SG CYS A 49 10.979 -8.313 -4.075 1.00 0.00 S ATOM 0 H CYS A 49 10.438 -11.466 -2.918 1.00 0.00 H new ATOM 0 HA CYS A 49 11.358 -9.072 -1.521 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.177 -9.809 -3.484 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.078 -8.308 -2.585 1.00 0.00 H new ATOM 0 HG CYS A 49 10.359 -7.758 -5.073 1.00 0.00 H new ATOM 154 N ALA A 50 9.312 -11.092 -0.205 1.00 0.00 N ATOM 155 CA ALA A 50 8.451 -11.338 0.940 1.00 0.00 C ATOM 156 C ALA A 50 9.224 -11.039 2.226 1.00 0.00 C ATOM 157 O ALA A 50 8.693 -10.413 3.142 1.00 0.00 O ATOM 158 CB ALA A 50 7.936 -12.779 0.891 1.00 0.00 C ATOM 0 H ALA A 50 9.651 -11.933 -0.673 1.00 0.00 H new ATOM 0 HA ALA A 50 7.582 -10.680 0.916 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.290 -12.964 1.749 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.370 -12.932 -0.028 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.780 -13.468 0.917 1.00 0.00 H new ATOM 164 N SER A 51 10.465 -11.501 2.255 1.00 0.00 N ATOM 165 CA SER A 51 11.316 -11.291 3.414 1.00 0.00 C ATOM 166 C SER A 51 11.974 -9.913 3.336 1.00 0.00 C ATOM 167 O SER A 51 12.743 -9.537 4.221 1.00 0.00 O ATOM 168 CB SER A 51 12.382 -12.384 3.520 1.00 0.00 C ATOM 169 OG SER A 51 12.460 -12.928 4.835 1.00 0.00 O ATOM 0 H SER A 51 10.902 -12.021 1.494 1.00 0.00 H new ATOM 0 HA SER A 51 10.695 -11.340 4.308 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.156 -13.181 2.811 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.352 -11.973 3.240 1.00 0.00 H new ATOM 0 HG SER A 51 13.150 -13.623 4.861 1.00 0.00 H new ATOM 175 N GLY A 52 11.650 -9.196 2.270 1.00 0.00 N ATOM 176 CA GLY A 52 12.200 -7.867 2.065 1.00 0.00 C ATOM 177 C GLY A 52 12.596 -7.657 0.603 1.00 0.00 C ATOM 178 O GLY A 52 13.393 -8.418 0.056 1.00 0.00 O ATOM 0 H GLY A 52 11.013 -9.511 1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.466 -7.117 2.358 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.071 -7.727 2.705 1.00 0.00 H new ATOM 182 N CYS A 53 12.022 -6.620 0.010 1.00 0.00 N ATOM 183 CA CYS A 53 12.305 -6.301 -1.379 1.00 0.00 C ATOM 184 C CYS A 53 13.818 -6.368 -1.588 1.00 0.00 C ATOM 185 O CYS A 53 14.558 -5.528 -1.081 1.00 0.00 O ATOM 186 CB CYS A 53 11.735 -4.936 -1.772 1.00 0.00 C ATOM 187 SG CYS A 53 11.834 -4.550 -3.558 1.00 0.00 S ATOM 0 H CYS A 53 11.362 -5.990 0.466 1.00 0.00 H new ATOM 0 HA CYS A 53 11.817 -7.027 -2.029 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.691 -4.891 -1.462 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.266 -4.163 -1.217 1.00 0.00 H new ATOM 0 HG CYS A 53 12.236 -5.602 -4.208 1.00 0.00 H new ATOM 192 N VAL A 54 14.235 -7.379 -2.338 1.00 0.00 N ATOM 193 CA VAL A 54 15.648 -7.569 -2.621 1.00 0.00 C ATOM 194 C VAL A 54 16.043 -6.704 -3.820 1.00 0.00 C ATOM 195 O VAL A 54 17.184 -6.706 -4.274 1.00 0.00 O ATOM 196 CB VAL A 54 15.944 -9.054 -2.830 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.186 -9.913 -1.817 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.619 -9.481 -4.264 1.00 0.00 C ATOM 0 H VAL A 54 13.619 -8.075 -2.758 1.00 0.00 H new ATOM 0 HA VAL A 54 16.255 -7.248 -1.775 1.00 0.00 H new ATOM 0 HB VAL A 54 17.011 -9.209 -2.667 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.415 -10.965 -1.988 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.488 -9.636 -0.807 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.114 -9.751 -1.933 1.00 0.00 H new ATOM 0 HG21 VAL A 54 15.838 -10.542 -4.386 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.563 -9.303 -4.466 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.224 -8.902 -4.962 1.00 0.00 H new ATOM 208 N CYS A 55 15.058 -5.959 -4.327 1.00 0.00 N ATOM 209 CA CYS A 55 15.266 -5.082 -5.463 1.00 0.00 C ATOM 210 C CYS A 55 15.830 -3.752 -4.984 1.00 0.00 C ATOM 211 O CYS A 55 16.250 -2.952 -5.818 1.00 0.00 O ATOM 212 CB CYS A 55 13.943 -4.879 -6.196 1.00 0.00 C ATOM 213 SG CYS A 55 13.010 -6.430 -6.152 1.00 0.00 S ATOM 0 H CYS A 55 14.106 -5.952 -3.961 1.00 0.00 H new ATOM 0 HA CYS A 55 15.980 -5.531 -6.153 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.370 -4.080 -5.726 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.125 -4.577 -7.227 1.00 0.00 H new ATOM 0 HG CYS A 55 11.744 -6.179 -6.308 1.00 0.00 H new ATOM 218 N LYS A 56 15.828 -3.540 -3.676 1.00 0.00 N ATOM 219 CA LYS A 56 16.343 -2.302 -3.117 1.00 0.00 C ATOM 220 C LYS A 56 17.863 -2.266 -3.284 1.00 0.00 C ATOM 221 O LYS A 56 18.568 -3.137 -2.776 1.00 0.00 O ATOM 222 CB LYS A 56 15.878 -2.134 -1.669 1.00 0.00 C ATOM 223 CG LYS A 56 15.141 -0.807 -1.481 1.00 0.00 C ATOM 224 CD LYS A 56 15.566 -0.123 -0.180 1.00 0.00 C ATOM 225 CE LYS A 56 15.340 1.388 -0.256 1.00 0.00 C ATOM 226 NZ LYS A 56 16.552 2.069 -0.764 1.00 0.00 N ATOM 0 H LYS A 56 15.478 -4.205 -2.987 1.00 0.00 H new ATOM 0 HA LYS A 56 15.943 -1.444 -3.657 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.222 -2.960 -1.396 1.00 0.00 H new ATOM 0 HB3 LYS A 56 16.738 -2.175 -1.000 1.00 0.00 H new ATOM 0 HG2 LYS A 56 15.347 -0.150 -2.326 1.00 0.00 H new ATOM 0 HG3 LYS A 56 14.065 -0.983 -1.469 1.00 0.00 H new ATOM 0 HD2 LYS A 56 15.000 -0.537 0.655 1.00 0.00 H new ATOM 0 HD3 LYS A 56 16.619 -0.328 0.016 1.00 0.00 H new ATOM 0 HE2 LYS A 56 14.494 1.603 -0.909 1.00 0.00 H new ATOM 0 HE3 LYS A 56 15.086 1.774 0.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 16.381 3.094 -0.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 17.350 1.879 -0.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 16.777 1.713 -1.715 1.00 0.00 H new ATOM 240 N GLY A 57 18.325 -1.249 -3.997 1.00 0.00 N ATOM 241 CA GLY A 57 19.749 -1.088 -4.237 1.00 0.00 C ATOM 242 C GLY A 57 20.126 -1.569 -5.639 1.00 0.00 C ATOM 243 O GLY A 57 20.788 -0.852 -6.388 1.00 0.00 O ATOM 0 H GLY A 57 17.738 -0.528 -4.416 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.025 -0.040 -4.122 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.313 -1.650 -3.492 1.00 0.00 H new ATOM 247 N LYS A 58 19.688 -2.779 -5.954 1.00 0.00 N ATOM 248 CA LYS A 58 19.972 -3.364 -7.253 1.00 0.00 C ATOM 249 C LYS A 58 18.720 -3.280 -8.130 1.00 0.00 C ATOM 250 O LYS A 58 17.689 -2.764 -7.699 1.00 0.00 O ATOM 251 CB LYS A 58 20.516 -4.785 -7.094 1.00 0.00 C ATOM 252 CG LYS A 58 19.440 -5.727 -6.551 1.00 0.00 C ATOM 253 CD LYS A 58 20.067 -6.986 -5.950 1.00 0.00 C ATOM 254 CE LYS A 58 20.734 -6.680 -4.607 1.00 0.00 C ATOM 255 NZ LYS A 58 19.711 -6.498 -3.552 1.00 0.00 N ATOM 0 H LYS A 58 19.138 -3.371 -5.331 1.00 0.00 H new ATOM 0 HA LYS A 58 20.756 -2.802 -7.760 1.00 0.00 H new ATOM 0 HB2 LYS A 58 20.873 -5.151 -8.057 1.00 0.00 H new ATOM 0 HB3 LYS A 58 21.372 -4.777 -6.419 1.00 0.00 H new ATOM 0 HG2 LYS A 58 18.850 -5.212 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 58 18.756 -6.004 -7.353 1.00 0.00 H new ATOM 0 HD2 LYS A 58 19.300 -7.749 -5.814 1.00 0.00 H new ATOM 0 HD3 LYS A 58 20.804 -7.395 -6.641 1.00 0.00 H new ATOM 0 HE2 LYS A 58 21.406 -7.493 -4.334 1.00 0.00 H new ATOM 0 HE3 LYS A 58 21.342 -5.779 -4.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 19.595 -5.484 -3.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 18.805 -6.893 -3.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 20.014 -6.989 -2.687 1.00 0.00 H new ATOM 269 N THR A 59 18.851 -3.795 -9.343 1.00 0.00 N ATOM 270 CA THR A 59 17.743 -3.785 -10.284 1.00 0.00 C ATOM 271 C THR A 59 16.847 -5.005 -10.066 1.00 0.00 C ATOM 272 O THR A 59 15.936 -4.972 -9.241 1.00 0.00 O ATOM 273 CB THR A 59 18.324 -3.701 -11.697 1.00 0.00 C ATOM 274 OG1 THR A 59 18.430 -2.303 -11.947 1.00 0.00 O ATOM 275 CG2 THR A 59 17.345 -4.198 -12.762 1.00 0.00 C ATOM 0 H THR A 59 19.707 -4.222 -9.697 1.00 0.00 H new ATOM 0 HA THR A 59 17.100 -2.918 -10.130 1.00 0.00 H new ATOM 0 HB THR A 59 19.242 -4.286 -11.747 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.800 -2.158 -12.843 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.806 -4.117 -13.746 1.00 0.00 H new ATOM 0 HG22 THR A 59 17.091 -5.239 -12.565 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.439 -3.592 -12.735 1.00 0.00 H new ATOM 283 N CYS A 60 17.138 -6.056 -10.820 1.00 0.00 N ATOM 284 CA CYS A 60 16.370 -7.285 -10.720 1.00 0.00 C ATOM 285 C CYS A 60 16.888 -8.262 -11.778 1.00 0.00 C ATOM 286 O CYS A 60 16.280 -8.417 -12.835 1.00 0.00 O ATOM 287 CB CYS A 60 14.869 -7.027 -10.866 1.00 0.00 C ATOM 288 SG CYS A 60 13.819 -7.901 -9.649 1.00 0.00 S ATOM 0 H CYS A 60 17.895 -6.081 -11.503 1.00 0.00 H new ATOM 0 HA CYS A 60 16.502 -7.721 -9.730 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.688 -5.956 -10.778 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.560 -7.321 -11.869 1.00 0.00 H new ATOM 0 HG CYS A 60 13.717 -7.184 -8.569 1.00 0.00 H new ATOM 293 N ASP A 61 18.005 -8.896 -11.455 1.00 0.00 N ATOM 294 CA ASP A 61 18.612 -9.854 -12.363 1.00 0.00 C ATOM 295 C ASP A 61 18.751 -11.204 -11.656 1.00 0.00 C ATOM 296 O ASP A 61 18.167 -11.415 -10.594 1.00 0.00 O ATOM 297 CB ASP A 61 20.007 -9.399 -12.793 1.00 0.00 C ATOM 298 CG ASP A 61 21.029 -9.289 -11.658 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.614 -8.858 -10.560 1.00 0.00 O ATOM 300 OD2 ASP A 61 22.202 -9.636 -11.915 1.00 0.00 O ATOM 0 H ASP A 61 18.506 -8.765 -10.576 1.00 0.00 H new ATOM 0 HA ASP A 61 17.973 -9.936 -13.242 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.387 -10.098 -13.538 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.922 -8.428 -13.281 1.00 0.00 H new ATOM 305 N THR A 62 19.526 -12.082 -12.274 1.00 0.00 N ATOM 306 CA THR A 62 19.750 -13.405 -11.716 1.00 0.00 C ATOM 307 C THR A 62 20.294 -13.299 -10.291 1.00 0.00 C ATOM 308 O THR A 62 20.258 -14.268 -9.534 1.00 0.00 O ATOM 309 CB THR A 62 20.678 -14.167 -12.666 1.00 0.00 C ATOM 310 OG1 THR A 62 19.833 -15.145 -13.267 1.00 0.00 O ATOM 311 CG2 THR A 62 21.729 -14.992 -11.920 1.00 0.00 C ATOM 0 H THR A 62 20.007 -11.904 -13.156 1.00 0.00 H new ATOM 0 HA THR A 62 18.817 -13.962 -11.632 1.00 0.00 H new ATOM 0 HB THR A 62 21.175 -13.461 -13.332 1.00 0.00 H new ATOM 0 HG1 THR A 62 20.354 -15.683 -13.899 1.00 0.00 H new ATOM 0 HG21 THR A 62 22.361 -15.512 -12.640 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.344 -14.331 -11.309 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.232 -15.721 -11.280 1.00 0.00 H new ATOM 319 N SER A 63 20.786 -12.112 -9.966 1.00 0.00 N ATOM 320 CA SER A 63 21.337 -11.867 -8.644 1.00 0.00 C ATOM 321 C SER A 63 20.304 -11.147 -7.773 1.00 0.00 C ATOM 322 O SER A 63 20.607 -10.747 -6.650 1.00 0.00 O ATOM 323 CB SER A 63 22.625 -11.045 -8.728 1.00 0.00 C ATOM 324 OG SER A 63 23.397 -11.140 -7.534 1.00 0.00 O ATOM 0 H SER A 63 20.814 -11.310 -10.595 1.00 0.00 H new ATOM 0 HA SER A 63 21.580 -12.828 -8.191 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.221 -11.390 -9.573 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.377 -10.001 -8.917 1.00 0.00 H new ATOM 0 HG SER A 63 22.808 -11.050 -6.756 1.00 0.00 H new ATOM 330 N CYS A 64 19.109 -11.006 -8.324 1.00 0.00 N ATOM 331 CA CYS A 64 18.031 -10.343 -7.610 1.00 0.00 C ATOM 332 C CYS A 64 16.706 -10.965 -8.055 1.00 0.00 C ATOM 333 O CYS A 64 16.179 -10.679 -9.127 1.00 0.00 O ATOM 334 CB CYS A 64 18.052 -8.828 -7.834 1.00 0.00 C ATOM 335 SG CYS A 64 16.898 -7.881 -6.777 1.00 0.00 S ATOM 0 H CYS A 64 18.863 -11.339 -9.256 1.00 0.00 H new ATOM 0 HA CYS A 64 18.159 -10.489 -6.537 1.00 0.00 H new ATOM 0 HB2 CYS A 64 19.064 -8.463 -7.660 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.815 -8.626 -8.879 1.00 0.00 H new ATOM 0 HG CYS A 64 17.432 -7.700 -5.605 1.00 0.00 H new ATOM 340 N CYS A 65 16.174 -11.835 -7.192 1.00 0.00 N ATOM 341 CA CYS A 65 14.920 -12.512 -7.459 1.00 0.00 C ATOM 342 C CYS A 65 15.111 -13.508 -8.594 1.00 0.00 C ATOM 343 O CYS A 65 14.755 -14.673 -8.426 1.00 0.00 O ATOM 344 CB CYS A 65 13.852 -11.482 -7.814 1.00 0.00 C ATOM 345 SG CYS A 65 13.813 -10.217 -6.520 1.00 0.00 S ATOM 0 H CYS A 65 16.602 -12.082 -6.300 1.00 0.00 H new ATOM 0 HA CYS A 65 14.596 -13.057 -6.572 1.00 0.00 H new ATOM 0 HB2 CYS A 65 14.072 -11.028 -8.780 1.00 0.00 H new ATOM 0 HB3 CYS A 65 12.878 -11.963 -7.902 1.00 0.00 H new ATOM 0 HG CYS A 65 14.846 -9.438 -6.644 1.00 0.00 H new ATOM 350 N GLN A 66 15.655 -13.043 -9.709 1.00 0.00 N ATOM 351 CA GLN A 66 15.878 -13.912 -10.852 1.00 0.00 C ATOM 352 C GLN A 66 16.986 -14.920 -10.543 1.00 0.00 C ATOM 353 O GLN A 66 17.656 -14.819 -9.516 1.00 0.00 O ATOM 354 CB GLN A 66 16.212 -13.097 -12.103 1.00 0.00 C ATOM 355 CG GLN A 66 15.553 -11.718 -12.050 1.00 0.00 C ATOM 356 CD GLN A 66 14.110 -11.817 -11.550 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.518 -12.882 -11.493 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.580 -10.652 -11.191 1.00 0.00 N ATOM 0 H GLN A 66 15.948 -12.076 -9.845 1.00 0.00 H new ATOM 0 HA GLN A 66 14.958 -14.462 -11.051 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.293 -12.985 -12.190 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.874 -13.632 -12.991 1.00 0.00 H new ATOM 0 HG2 GLN A 66 16.125 -11.063 -11.393 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.568 -11.266 -13.042 1.00 0.00 H new ATOM 0 HE21 GLN A 66 14.131 -9.797 -11.264 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.622 -10.613 -10.843 1.00 0.00 H new