USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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 Single : A 1 GLY N :NH3+ -117:sc= 0.0695 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 0.995 (180deg=0.989) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 168:sc= 0.427 USER MOD Single : A 25 ASN : amide:sc= 0.284 K(o=0.28,f=-3.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.982 -3.323 12.159 1.00 0.00 N ATOM 2 CA GLY A 1 -7.655 -2.553 10.935 1.00 0.00 C ATOM 3 C GLY A 1 -7.975 -3.325 9.659 1.00 0.00 C ATOM 4 O GLY A 1 -8.202 -4.535 9.699 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.723 -2.826 12.694 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.322 -4.269 11.893 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.131 -3.415 12.749 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.212 -1.616 10.939 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.596 -2.294 10.944 1.00 0.00 H new ATOM 10 N VAL A 2 -7.983 -2.636 8.511 1.00 0.00 N ATOM 11 CA VAL A 2 -8.245 -3.182 7.162 1.00 0.00 C ATOM 12 C VAL A 2 -7.431 -2.379 6.145 1.00 0.00 C ATOM 13 O VAL A 2 -6.990 -1.269 6.448 1.00 0.00 O ATOM 14 CB VAL A 2 -9.747 -3.148 6.765 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.601 -4.107 7.610 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.360 -1.737 6.813 1.00 0.00 C ATOM 0 H VAL A 2 -7.799 -1.633 8.490 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.950 -4.231 7.171 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.763 -3.484 5.728 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.642 -4.044 7.292 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.242 -5.127 7.477 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.526 -3.830 8.662 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.410 -1.786 6.524 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.280 -1.340 7.825 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.825 -1.084 6.124 1.00 0.00 H new ATOM 26 N CYS A 3 -7.219 -2.918 4.943 1.00 0.00 N ATOM 27 CA CYS A 3 -6.633 -2.157 3.837 1.00 0.00 C ATOM 28 C CYS A 3 -7.755 -1.491 3.005 1.00 0.00 C ATOM 29 O CYS A 3 -8.586 -2.224 2.450 1.00 0.00 O ATOM 30 CB CYS A 3 -5.767 -3.099 2.983 1.00 0.00 C ATOM 31 SG CYS A 3 -5.002 -2.362 1.506 1.00 0.00 S ATOM 0 H CYS A 3 -7.446 -3.885 4.710 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.995 -1.361 4.220 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.976 -3.504 3.614 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.384 -3.940 2.667 1.00 0.00 H new ATOM 36 N PRO A 4 -7.826 -0.142 2.921 1.00 0.00 N ATOM 37 CA PRO A 4 -8.848 0.556 2.139 1.00 0.00 C ATOM 38 C PRO A 4 -8.636 0.385 0.628 1.00 0.00 C ATOM 39 O PRO A 4 -7.580 -0.055 0.174 1.00 0.00 O ATOM 40 CB PRO A 4 -8.770 2.026 2.574 1.00 0.00 C ATOM 41 CG PRO A 4 -7.318 2.187 3.016 1.00 0.00 C ATOM 42 CD PRO A 4 -7.009 0.830 3.643 1.00 0.00 C ATOM 0 HA PRO A 4 -9.839 0.143 2.325 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.018 2.701 1.755 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.464 2.242 3.386 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.660 2.404 2.175 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.200 3.001 3.732 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.949 0.591 3.554 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.248 0.828 4.706 1.00 0.00 H new ATOM 50 N LYS A 5 -9.640 0.778 -0.164 1.00 0.00 N ATOM 51 CA LYS A 5 -9.677 0.661 -1.637 1.00 0.00 C ATOM 52 C LYS A 5 -8.791 1.710 -2.365 1.00 0.00 C ATOM 53 O LYS A 5 -9.109 2.189 -3.458 1.00 0.00 O ATOM 54 CB LYS A 5 -11.163 0.680 -2.063 1.00 0.00 C ATOM 55 CG LYS A 5 -11.420 0.007 -3.423 1.00 0.00 C ATOM 56 CD LYS A 5 -12.914 0.040 -3.772 1.00 0.00 C ATOM 57 CE LYS A 5 -13.154 -0.630 -5.131 1.00 0.00 C ATOM 58 NZ LYS A 5 -14.591 -0.611 -5.507 1.00 0.00 N ATOM 0 H LYS A 5 -10.486 1.204 0.213 1.00 0.00 H new ATOM 0 HA LYS A 5 -9.227 -0.282 -1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.758 0.178 -1.300 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.507 1.713 -2.107 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -10.849 0.516 -4.200 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.071 -1.025 -3.395 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.487 -0.472 -2.999 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.266 1.071 -3.799 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -12.571 -0.119 -5.897 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -12.801 -1.661 -5.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -14.714 -1.072 -6.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.144 -1.121 -4.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -14.922 0.373 -5.565 1.00 0.00 H new ATOM 72 N ILE A 6 -7.688 2.116 -1.732 1.00 0.00 N ATOM 73 CA ILE A 6 -6.706 3.096 -2.228 1.00 0.00 C ATOM 74 C ILE A 6 -5.711 2.461 -3.219 1.00 0.00 C ATOM 75 O ILE A 6 -5.462 1.252 -3.180 1.00 0.00 O ATOM 76 CB ILE A 6 -5.999 3.756 -1.013 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.290 5.074 -1.401 1.00 0.00 C ATOM 78 CG2 ILE A 6 -5.033 2.783 -0.306 1.00 0.00 C ATOM 79 CD1 ILE A 6 -4.794 5.889 -0.198 1.00 0.00 C ATOM 0 H ILE A 6 -7.438 1.754 -0.812 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.222 3.871 -2.794 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.782 4.009 -0.298 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.442 4.843 -2.046 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.977 5.687 -1.985 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.561 3.287 0.537 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.588 1.917 0.054 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.266 2.457 -1.009 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.308 6.799 -0.550 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -5.640 6.152 0.437 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.081 5.295 0.375 1.00 0.00 H new ATOM 91 N LEU A 7 -5.117 3.289 -4.085 1.00 0.00 N ATOM 92 CA LEU A 7 -3.985 2.933 -4.949 1.00 0.00 C ATOM 93 C LEU A 7 -2.832 3.904 -4.651 1.00 0.00 C ATOM 94 O LEU A 7 -2.687 4.950 -5.284 1.00 0.00 O ATOM 95 CB LEU A 7 -4.449 2.922 -6.421 1.00 0.00 C ATOM 96 CG LEU A 7 -3.379 2.444 -7.430 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.956 0.984 -7.197 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.924 2.589 -8.858 1.00 0.00 C ATOM 0 H LEU A 7 -5.420 4.255 -4.208 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.613 1.928 -4.751 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.324 2.278 -6.507 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.765 3.928 -6.696 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.497 3.068 -7.286 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.204 0.701 -7.933 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.540 0.881 -6.195 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.825 0.333 -7.298 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.171 2.253 -9.571 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.824 1.983 -8.967 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.165 3.634 -9.051 1.00 0.00 H new ATOM 110 N LYS A 8 -2.037 3.562 -3.633 1.00 0.00 N ATOM 111 CA LYS A 8 -0.926 4.371 -3.106 1.00 0.00 C ATOM 112 C LYS A 8 0.425 3.730 -3.460 1.00 0.00 C ATOM 113 O LYS A 8 0.593 2.528 -3.265 1.00 0.00 O ATOM 114 CB LYS A 8 -1.112 4.491 -1.579 1.00 0.00 C ATOM 115 CG LYS A 8 -0.157 5.527 -0.966 1.00 0.00 C ATOM 116 CD LYS A 8 -0.380 5.673 0.544 1.00 0.00 C ATOM 117 CE LYS A 8 0.430 6.837 1.141 1.00 0.00 C ATOM 118 NZ LYS A 8 1.896 6.581 1.129 1.00 0.00 N ATOM 0 H LYS A 8 -2.151 2.681 -3.132 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.930 5.364 -3.554 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.142 4.772 -1.360 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.941 3.520 -1.115 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.874 5.229 -1.155 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.305 6.492 -1.452 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.440 5.833 0.739 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.100 4.745 1.042 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.219 7.747 0.579 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.104 7.013 2.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.390 7.373 1.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.099 5.701 1.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.225 6.490 0.146 1.00 0.00 H new ATOM 132 N LYS A 9 1.395 4.495 -3.970 1.00 0.00 N ATOM 133 CA LYS A 9 2.735 3.963 -4.285 1.00 0.00 C ATOM 134 C LYS A 9 3.542 3.671 -3.004 1.00 0.00 C ATOM 135 O LYS A 9 3.270 4.224 -1.935 1.00 0.00 O ATOM 136 CB LYS A 9 3.476 4.944 -5.210 1.00 0.00 C ATOM 137 CG LYS A 9 4.581 4.286 -6.056 1.00 0.00 C ATOM 138 CD LYS A 9 5.152 5.226 -7.129 1.00 0.00 C ATOM 139 CE LYS A 9 5.841 6.457 -6.522 1.00 0.00 C ATOM 140 NZ LYS A 9 6.425 7.332 -7.574 1.00 0.00 N ATOM 0 H LYS A 9 1.282 5.488 -4.176 1.00 0.00 H new ATOM 0 HA LYS A 9 2.621 3.012 -4.806 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.754 5.416 -5.876 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.917 5.736 -4.605 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.388 3.959 -5.400 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.180 3.394 -6.538 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.867 4.679 -7.744 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.347 5.552 -7.788 1.00 0.00 H new ATOM 0 HE2 LYS A 9 5.120 7.025 -5.934 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.627 6.135 -5.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.882 8.153 -7.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 7.131 6.796 -8.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.671 7.659 -8.211 1.00 0.00 H new ATOM 154 N CYS A 10 4.557 2.820 -3.121 1.00 0.00 N ATOM 155 CA CYS A 10 5.368 2.323 -1.995 1.00 0.00 C ATOM 156 C CYS A 10 6.723 1.720 -2.403 1.00 0.00 C ATOM 157 O CYS A 10 6.919 1.275 -3.537 1.00 0.00 O ATOM 158 CB CYS A 10 4.548 1.299 -1.187 1.00 0.00 C ATOM 159 SG CYS A 10 4.005 -0.172 -2.100 1.00 0.00 S ATOM 0 H CYS A 10 4.852 2.442 -4.021 1.00 0.00 H new ATOM 0 HA CYS A 10 5.612 3.193 -1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.145 0.975 -0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.667 1.801 -0.787 1.00 0.00 H new ATOM 164 N ARG A 11 7.644 1.690 -1.433 1.00 0.00 N ATOM 165 CA ARG A 11 8.925 0.970 -1.469 1.00 0.00 C ATOM 166 C ARG A 11 8.888 -0.244 -0.520 1.00 0.00 C ATOM 167 O ARG A 11 9.541 -1.253 -0.795 1.00 0.00 O ATOM 168 CB ARG A 11 10.069 1.916 -1.065 1.00 0.00 C ATOM 169 CG ARG A 11 10.266 3.063 -2.069 1.00 0.00 C ATOM 170 CD ARG A 11 11.446 3.951 -1.656 1.00 0.00 C ATOM 171 NE ARG A 11 11.651 5.049 -2.618 1.00 0.00 N ATOM 172 CZ ARG A 11 12.572 6.004 -2.536 1.00 0.00 C ATOM 173 NH1 ARG A 11 13.431 6.062 -1.538 1.00 0.00 N ATOM 174 NH2 ARG A 11 12.642 6.925 -3.473 1.00 0.00 N ATOM 0 H ARG A 11 7.510 2.193 -0.556 1.00 0.00 H new ATOM 0 HA ARG A 11 9.096 0.613 -2.485 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.861 2.332 -0.079 1.00 0.00 H new ATOM 0 HB3 ARG A 11 10.995 1.347 -0.982 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.443 2.655 -3.064 1.00 0.00 H new ATOM 0 HG3 ARG A 11 9.357 3.662 -2.127 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.264 4.363 -0.663 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.352 3.348 -1.590 1.00 0.00 H new ATOM 0 HE ARG A 11 11.026 5.079 -3.424 1.00 0.00 H new ATOM 0 HH11 ARG A 11 13.401 5.360 -0.798 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.125 6.808 -1.505 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.991 6.904 -4.258 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.347 7.660 -3.414 1.00 0.00 H new ATOM 188 N ARG A 12 8.099 -0.160 0.565 1.00 0.00 N ATOM 189 CA ARG A 12 7.856 -1.221 1.557 1.00 0.00 C ATOM 190 C ARG A 12 6.564 -0.977 2.356 1.00 0.00 C ATOM 191 O ARG A 12 5.880 0.025 2.165 1.00 0.00 O ATOM 192 CB ARG A 12 9.097 -1.401 2.460 1.00 0.00 C ATOM 193 CG ARG A 12 9.319 -0.219 3.421 1.00 0.00 C ATOM 194 CD ARG A 12 10.633 -0.317 4.208 1.00 0.00 C ATOM 195 NE ARG A 12 10.731 -1.557 5.004 1.00 0.00 N ATOM 196 CZ ARG A 12 10.216 -1.789 6.206 1.00 0.00 C ATOM 197 NH1 ARG A 12 9.471 -0.906 6.841 1.00 0.00 N ATOM 198 NH2 ARG A 12 10.449 -2.940 6.797 1.00 0.00 N ATOM 0 H ARG A 12 7.587 0.694 0.785 1.00 0.00 H new ATOM 0 HA ARG A 12 7.698 -2.160 1.027 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.988 -2.318 3.040 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.981 -1.523 1.834 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.313 0.710 2.851 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.486 -0.168 4.122 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.472 -0.269 3.514 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.719 0.543 4.872 1.00 0.00 H new ATOM 0 HE ARG A 12 11.255 -2.324 4.582 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.270 -0.004 6.410 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.095 -1.125 7.764 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.021 -3.645 6.332 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.058 -3.128 7.720 1.00 0.00 H new ATOM 212 N ASP A 13 6.217 -1.904 3.250 1.00 0.00 N ATOM 213 CA ASP A 13 4.910 -1.942 3.933 1.00 0.00 C ATOM 214 C ASP A 13 4.631 -0.724 4.834 1.00 0.00 C ATOM 215 O ASP A 13 3.474 -0.357 5.029 1.00 0.00 O ATOM 216 CB ASP A 13 4.806 -3.226 4.770 1.00 0.00 C ATOM 217 CG ASP A 13 5.059 -4.503 3.959 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.447 -4.652 2.877 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.877 -5.345 4.405 1.00 0.00 O ATOM 0 H ASP A 13 6.840 -2.662 3.528 1.00 0.00 H new ATOM 0 HA ASP A 13 4.157 -1.919 3.145 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.524 -3.176 5.589 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.814 -3.280 5.218 1.00 0.00 H new ATOM 224 N SER A 14 5.671 -0.069 5.358 1.00 0.00 N ATOM 225 CA SER A 14 5.542 1.137 6.194 1.00 0.00 C ATOM 226 C SER A 14 5.068 2.387 5.421 1.00 0.00 C ATOM 227 O SER A 14 4.682 3.382 6.042 1.00 0.00 O ATOM 228 CB SER A 14 6.869 1.412 6.924 1.00 0.00 C ATOM 229 OG SER A 14 7.980 1.512 6.037 1.00 0.00 O ATOM 0 H SER A 14 6.638 -0.361 5.215 1.00 0.00 H new ATOM 0 HA SER A 14 4.756 0.930 6.920 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.780 2.338 7.492 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.055 0.614 7.642 1.00 0.00 H new ATOM 0 HG SER A 14 8.752 1.874 6.520 1.00 0.00 H new ATOM 235 N ASP A 15 5.051 2.350 4.082 1.00 0.00 N ATOM 236 CA ASP A 15 4.447 3.391 3.236 1.00 0.00 C ATOM 237 C ASP A 15 2.919 3.227 3.093 1.00 0.00 C ATOM 238 O ASP A 15 2.241 4.144 2.626 1.00 0.00 O ATOM 239 CB ASP A 15 5.078 3.349 1.836 1.00 0.00 C ATOM 240 CG ASP A 15 6.602 3.541 1.821 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.096 4.546 2.388 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.291 2.713 1.177 1.00 0.00 O ATOM 0 H ASP A 15 5.462 1.585 3.547 1.00 0.00 H new ATOM 0 HA ASP A 15 4.639 4.347 3.723 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.840 2.392 1.372 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.620 4.124 1.221 1.00 0.00 H new ATOM 247 N CYS A 16 2.376 2.061 3.457 1.00 0.00 N ATOM 248 CA CYS A 16 0.991 1.655 3.195 1.00 0.00 C ATOM 249 C CYS A 16 0.054 1.840 4.411 1.00 0.00 C ATOM 250 O CYS A 16 0.465 1.574 5.548 1.00 0.00 O ATOM 251 CB CYS A 16 1.011 0.212 2.674 1.00 0.00 C ATOM 252 SG CYS A 16 1.893 0.001 1.106 1.00 0.00 S ATOM 0 H CYS A 16 2.907 1.349 3.959 1.00 0.00 H new ATOM 0 HA CYS A 16 0.566 2.314 2.438 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.472 -0.428 3.426 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.016 -0.132 2.550 1.00 0.00 H new ATOM 257 N PRO A 17 -1.197 2.305 4.189 1.00 0.00 N ATOM 258 CA PRO A 17 -2.098 2.726 5.257 1.00 0.00 C ATOM 259 C PRO A 17 -2.913 1.559 5.827 1.00 0.00 C ATOM 260 O PRO A 17 -3.215 0.593 5.126 1.00 0.00 O ATOM 261 CB PRO A 17 -2.991 3.774 4.593 1.00 0.00 C ATOM 262 CG PRO A 17 -3.176 3.221 3.184 1.00 0.00 C ATOM 263 CD PRO A 17 -1.789 2.651 2.893 1.00 0.00 C ATOM 0 HA PRO A 17 -1.558 3.120 6.118 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.943 3.881 5.113 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.521 4.757 4.583 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.951 2.455 3.143 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.457 3.998 2.473 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.858 1.772 2.252 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.173 3.381 2.368 1.00 0.00 H new ATOM 271 N GLY A 18 -3.293 1.653 7.107 1.00 0.00 N ATOM 272 CA GLY A 18 -4.108 0.634 7.780 1.00 0.00 C ATOM 273 C GLY A 18 -3.400 -0.723 7.812 1.00 0.00 C ATOM 274 O GLY A 18 -2.284 -0.834 8.325 1.00 0.00 O ATOM 0 H GLY A 18 -3.043 2.440 7.707 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.326 0.956 8.798 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.064 0.534 7.266 1.00 0.00 H new ATOM 278 N ALA A 19 -4.051 -1.750 7.255 1.00 0.00 N ATOM 279 CA ALA A 19 -3.496 -3.101 7.095 1.00 0.00 C ATOM 280 C ALA A 19 -2.909 -3.375 5.689 1.00 0.00 C ATOM 281 O ALA A 19 -2.564 -4.520 5.387 1.00 0.00 O ATOM 282 CB ALA A 19 -4.586 -4.115 7.474 1.00 0.00 C ATOM 0 H ALA A 19 -5.001 -1.664 6.894 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.640 -3.201 7.763 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.196 -5.127 7.363 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.888 -3.954 8.509 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.448 -3.984 6.820 1.00 0.00 H new ATOM 288 N CYS A 20 -2.803 -2.365 4.812 1.00 0.00 N ATOM 289 CA CYS A 20 -2.197 -2.524 3.479 1.00 0.00 C ATOM 290 C CYS A 20 -0.712 -2.929 3.560 1.00 0.00 C ATOM 291 O CYS A 20 0.032 -2.463 4.425 1.00 0.00 O ATOM 292 CB CYS A 20 -2.345 -1.243 2.646 1.00 0.00 C ATOM 293 SG CYS A 20 -4.019 -0.714 2.186 1.00 0.00 S ATOM 0 H CYS A 20 -3.133 -1.419 5.004 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.738 -3.331 2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.878 -0.429 3.200 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.772 -1.374 1.728 1.00 0.00 H new ATOM 298 N ILE A 21 -0.271 -3.752 2.606 1.00 0.00 N ATOM 299 CA ILE A 21 1.125 -4.171 2.387 1.00 0.00 C ATOM 300 C ILE A 21 1.587 -3.747 0.986 1.00 0.00 C ATOM 301 O ILE A 21 0.766 -3.579 0.082 1.00 0.00 O ATOM 302 CB ILE A 21 1.278 -5.699 2.595 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.287 -6.527 1.742 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.146 -6.028 4.093 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.619 -8.024 1.692 1.00 0.00 C ATOM 0 H ILE A 21 -0.908 -4.169 1.927 1.00 0.00 H new ATOM 0 HA ILE A 21 1.762 -3.676 3.120 1.00 0.00 H new ATOM 0 HB ILE A 21 2.271 -5.985 2.249 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.718 -6.400 2.143 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.277 -6.132 0.726 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.253 -7.103 4.240 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.924 -5.506 4.650 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.167 -5.709 4.451 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.118 -8.540 1.077 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.611 -8.162 1.263 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.600 -8.435 2.701 1.00 0.00 H new ATOM 317 N CYS A 22 2.890 -3.574 0.781 1.00 0.00 N ATOM 318 CA CYS A 22 3.450 -3.181 -0.516 1.00 0.00 C ATOM 319 C CYS A 22 3.556 -4.397 -1.453 1.00 0.00 C ATOM 320 O CYS A 22 4.171 -5.409 -1.102 1.00 0.00 O ATOM 321 CB CYS A 22 4.804 -2.489 -0.302 1.00 0.00 C ATOM 322 SG CYS A 22 5.425 -1.596 -1.755 1.00 0.00 S ATOM 0 H CYS A 22 3.592 -3.702 1.510 1.00 0.00 H new ATOM 0 HA CYS A 22 2.783 -2.469 -1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.714 -1.789 0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.539 -3.238 -0.009 1.00 0.00 H new ATOM 327 N ARG A 23 2.928 -4.317 -2.632 1.00 0.00 N ATOM 328 CA ARG A 23 2.873 -5.397 -3.631 1.00 0.00 C ATOM 329 C ARG A 23 3.974 -5.246 -4.697 1.00 0.00 C ATOM 330 O ARG A 23 4.627 -4.204 -4.792 1.00 0.00 O ATOM 331 CB ARG A 23 1.466 -5.457 -4.262 1.00 0.00 C ATOM 332 CG ARG A 23 0.295 -5.510 -3.257 1.00 0.00 C ATOM 333 CD ARG A 23 0.419 -6.574 -2.157 1.00 0.00 C ATOM 334 NE ARG A 23 0.534 -7.936 -2.715 1.00 0.00 N ATOM 335 CZ ARG A 23 1.458 -8.853 -2.444 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.463 -8.632 -1.618 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.383 -10.033 -3.019 1.00 0.00 N ATOM 0 H ARG A 23 2.430 -3.478 -2.928 1.00 0.00 H new ATOM 0 HA ARG A 23 3.063 -6.344 -3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.335 -4.584 -4.902 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.411 -6.335 -4.905 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.200 -4.532 -2.784 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.628 -5.688 -3.809 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.293 -6.359 -1.542 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.452 -6.522 -1.503 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.182 -8.206 -3.390 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.555 -7.727 -1.157 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.148 -9.366 -1.441 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.621 -10.238 -3.666 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.086 -10.744 -2.818 1.00 0.00 H new ATOM 351 N GLY A 24 4.169 -6.281 -5.525 1.00 0.00 N ATOM 352 CA GLY A 24 5.275 -6.377 -6.500 1.00 0.00 C ATOM 353 C GLY A 24 5.224 -5.360 -7.648 1.00 0.00 C ATOM 354 O GLY A 24 6.249 -5.102 -8.280 1.00 0.00 O ATOM 0 H GLY A 24 3.553 -7.094 -5.540 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.219 -6.254 -5.968 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.277 -7.381 -6.925 1.00 0.00 H new ATOM 358 N ASN A 25 4.063 -4.742 -7.888 1.00 0.00 N ATOM 359 CA ASN A 25 3.889 -3.621 -8.824 1.00 0.00 C ATOM 360 C ASN A 25 4.361 -2.252 -8.271 1.00 0.00 C ATOM 361 O ASN A 25 4.352 -1.261 -9.007 1.00 0.00 O ATOM 362 CB ASN A 25 2.414 -3.567 -9.274 1.00 0.00 C ATOM 363 CG ASN A 25 1.424 -3.149 -8.185 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.737 -3.088 -7.003 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.192 -2.856 -8.557 1.00 0.00 N ATOM 0 H ASN A 25 3.195 -5.013 -7.426 1.00 0.00 H new ATOM 0 HA ASN A 25 4.538 -3.811 -9.679 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.329 -2.871 -10.109 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.127 -4.550 -9.648 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.499 -2.579 -7.860 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.069 -2.907 -9.542 1.00 0.00 H new ATOM 372 N GLY A 26 4.755 -2.178 -6.990 1.00 0.00 N ATOM 373 CA GLY A 26 5.200 -0.951 -6.312 1.00 0.00 C ATOM 374 C GLY A 26 4.070 -0.141 -5.669 1.00 0.00 C ATOM 375 O GLY A 26 4.277 1.029 -5.354 1.00 0.00 O ATOM 0 H GLY A 26 4.773 -2.995 -6.379 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.924 -1.218 -5.542 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.719 -0.319 -7.033 1.00 0.00 H new ATOM 379 N TYR A 27 2.881 -0.728 -5.489 1.00 0.00 N ATOM 380 CA TYR A 27 1.715 -0.089 -4.860 1.00 0.00 C ATOM 381 C TYR A 27 1.120 -0.923 -3.708 1.00 0.00 C ATOM 382 O TYR A 27 1.292 -2.140 -3.627 1.00 0.00 O ATOM 383 CB TYR A 27 0.646 0.231 -5.921 1.00 0.00 C ATOM 384 CG TYR A 27 0.924 1.475 -6.743 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.945 1.489 -7.713 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.163 2.638 -6.520 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.234 2.669 -8.421 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.434 3.819 -7.236 1.00 0.00 C ATOM 389 CZ TYR A 27 1.479 3.839 -8.188 1.00 0.00 C ATOM 390 OH TYR A 27 1.761 4.981 -8.874 1.00 0.00 O ATOM 0 H TYR A 27 2.696 -1.687 -5.784 1.00 0.00 H new ATOM 0 HA TYR A 27 2.064 0.842 -4.412 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.555 -0.621 -6.595 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.317 0.348 -5.424 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.508 0.590 -7.914 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.636 2.624 -5.793 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.035 2.680 -9.145 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.154 4.707 -7.059 1.00 0.00 H new ATOM 0 HH TYR A 27 1.146 5.691 -8.594 1.00 0.00 H new ATOM 400 N CYS A 28 0.421 -0.248 -2.794 1.00 0.00 N ATOM 401 CA CYS A 28 -0.216 -0.825 -1.605 1.00 0.00 C ATOM 402 C CYS A 28 -1.464 -1.655 -1.957 1.00 0.00 C ATOM 403 O CYS A 28 -2.278 -1.243 -2.790 1.00 0.00 O ATOM 404 CB CYS A 28 -0.564 0.324 -0.646 1.00 0.00 C ATOM 405 SG CYS A 28 0.889 1.275 -0.125 1.00 0.00 S ATOM 0 H CYS A 28 0.276 0.759 -2.864 1.00 0.00 H new ATOM 0 HA CYS A 28 0.477 -1.517 -1.128 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.274 0.993 -1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.060 -0.083 0.235 1.00 0.00 H new ATOM 410 N GLY A 29 -1.629 -2.807 -1.299 1.00 0.00 N ATOM 411 CA GLY A 29 -2.778 -3.711 -1.453 1.00 0.00 C ATOM 412 C GLY A 29 -2.946 -4.687 -0.288 1.00 0.00 C ATOM 413 O GLY A 29 -2.308 -4.556 0.753 1.00 0.00 O ATOM 0 H GLY A 29 -0.946 -3.149 -0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.687 -3.117 -1.553 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.664 -4.277 -2.377 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.813 -5.675 -0.444 1.00 0.00 N TER 420 NH2 A 30