USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 228 hydrogens (19 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 10 HYP H : A 10 HYP N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 HYP H : A 11 HYP N : A 10 HYP C :(H bumps) USER MOD NoAdj-H: A 32 CGU HN2 : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD NoAdj-H: A 32 CGU H : A 32 CGU N : A 31 HIS C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -110:sc= 0.0847 (180deg=0) USER MOD Single : A 3 SER OG : rot 110:sc= 0.852 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 HYP OD1 : rot -50:sc= 0.373 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -1.06 K(o=-1.1,f=-0.0055) USER MOD Single : A 26 LYS NZ :NH3+ -147:sc= 0.00352 (180deg=-0.086) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.697 9.027 1.289 1.00 0.00 N ATOM 2 CA ALA A 1 7.307 7.860 1.988 1.00 0.00 C ATOM 3 C ALA A 1 8.598 7.443 1.271 1.00 0.00 C ATOM 4 O ALA A 1 8.775 7.738 0.105 1.00 0.00 O ATOM 5 CB ALA A 1 6.331 6.673 1.989 1.00 0.00 C ATOM 0 H1 ALA A 1 6.787 9.875 1.885 1.00 0.00 H new ATOM 0 H2 ALA A 1 7.187 9.185 0.385 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.691 8.836 1.108 1.00 0.00 H new ATOM 0 HA ALA A 1 7.530 8.147 3.016 1.00 0.00 H new ATOM 0 HB1 ALA A 1 6.788 5.827 2.502 1.00 0.00 H new ATOM 0 HB2 ALA A 1 5.413 6.957 2.504 1.00 0.00 H new ATOM 0 HB3 ALA A 1 6.099 6.392 0.962 1.00 0.00 H new ATOM 13 N CYS A 2 9.444 6.766 2.008 1.00 0.00 N ATOM 14 CA CYS A 2 10.762 6.267 1.494 1.00 0.00 C ATOM 15 C CYS A 2 10.586 5.296 0.302 1.00 0.00 C ATOM 16 O CYS A 2 9.482 5.030 -0.132 1.00 0.00 O ATOM 17 CB CYS A 2 11.476 5.553 2.655 1.00 0.00 C ATOM 18 SG CYS A 2 10.496 4.351 3.588 1.00 0.00 S ATOM 0 H CYS A 2 9.268 6.529 2.984 1.00 0.00 H new ATOM 0 HA CYS A 2 11.349 7.110 1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.352 5.042 2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.839 6.310 3.350 1.00 0.00 H new ATOM 23 N SER A 3 11.698 4.800 -0.182 1.00 0.00 N ATOM 24 CA SER A 3 11.698 3.846 -1.339 1.00 0.00 C ATOM 25 C SER A 3 11.904 2.419 -0.825 1.00 0.00 C ATOM 26 O SER A 3 12.598 2.226 0.152 1.00 0.00 O ATOM 27 CB SER A 3 12.834 4.212 -2.294 1.00 0.00 C ATOM 28 OG SER A 3 12.300 5.239 -3.114 1.00 0.00 O ATOM 0 H SER A 3 12.625 5.020 0.182 1.00 0.00 H new ATOM 0 HA SER A 3 10.744 3.908 -1.863 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.713 4.557 -1.750 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.144 3.352 -2.888 1.00 0.00 H new ATOM 0 HG SER A 3 12.727 6.092 -2.890 1.00 0.00 H new ATOM 34 N GLY A 4 11.306 1.470 -1.498 1.00 0.00 N ATOM 35 CA GLY A 4 11.436 0.035 -1.089 1.00 0.00 C ATOM 36 C GLY A 4 12.454 -0.652 -2.000 1.00 0.00 C ATOM 37 O GLY A 4 12.926 -0.058 -2.950 1.00 0.00 O ATOM 0 H GLY A 4 10.727 1.628 -2.322 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.755 -0.033 -0.049 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.470 -0.465 -1.159 1.00 0.00 H new ATOM 41 N ARG A 5 12.771 -1.886 -1.695 1.00 0.00 N ATOM 42 CA ARG A 5 13.759 -2.624 -2.540 1.00 0.00 C ATOM 43 C ARG A 5 13.178 -2.769 -3.959 1.00 0.00 C ATOM 44 O ARG A 5 12.313 -3.589 -4.202 1.00 0.00 O ATOM 45 CB ARG A 5 14.029 -4.018 -1.907 1.00 0.00 C ATOM 46 CG ARG A 5 15.428 -4.537 -2.350 1.00 0.00 C ATOM 47 CD ARG A 5 15.304 -5.903 -3.037 1.00 0.00 C ATOM 48 NE ARG A 5 14.459 -5.716 -4.251 1.00 0.00 N ATOM 49 CZ ARG A 5 14.536 -6.552 -5.250 1.00 0.00 C ATOM 50 NH1 ARG A 5 15.559 -6.482 -6.058 1.00 0.00 N ATOM 51 NH2 ARG A 5 13.585 -7.432 -5.407 1.00 0.00 N ATOM 0 H ARG A 5 12.393 -2.410 -0.906 1.00 0.00 H new ATOM 0 HA ARG A 5 14.703 -2.081 -2.596 1.00 0.00 H new ATOM 0 HB2 ARG A 5 13.984 -3.949 -0.820 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.256 -4.723 -2.214 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.888 -3.822 -3.031 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.083 -4.618 -1.483 1.00 0.00 H new ATOM 0 HD2 ARG A 5 16.287 -6.287 -3.309 1.00 0.00 H new ATOM 0 HD3 ARG A 5 14.853 -6.632 -2.364 1.00 0.00 H new ATOM 0 HE ARG A 5 13.815 -4.927 -4.301 1.00 0.00 H new ATOM 0 HH11 ARG A 5 16.284 -5.781 -5.904 1.00 0.00 H new ATOM 0 HH12 ARG A 5 15.634 -7.128 -6.843 1.00 0.00 H new ATOM 0 HH21 ARG A 5 12.801 -7.457 -4.755 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.626 -8.095 -6.181 1.00 0.00 H new ATOM 65 N GLY A 6 13.684 -1.949 -4.846 1.00 0.00 N ATOM 66 CA GLY A 6 13.230 -1.955 -6.272 1.00 0.00 C ATOM 67 C GLY A 6 13.025 -0.520 -6.786 1.00 0.00 C ATOM 68 O GLY A 6 12.860 -0.314 -7.973 1.00 0.00 O ATOM 0 H GLY A 6 14.408 -1.261 -4.638 1.00 0.00 H new ATOM 0 HA2 GLY A 6 13.968 -2.466 -6.891 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.298 -2.514 -6.359 1.00 0.00 H new ATOM 72 N SER A 7 13.037 0.426 -5.878 1.00 0.00 N ATOM 73 CA SER A 7 12.853 1.870 -6.235 1.00 0.00 C ATOM 74 C SER A 7 14.138 2.618 -5.872 1.00 0.00 C ATOM 75 O SER A 7 14.684 2.402 -4.809 1.00 0.00 O ATOM 76 CB SER A 7 11.668 2.438 -5.438 1.00 0.00 C ATOM 77 OG SER A 7 10.563 1.645 -5.845 1.00 0.00 O ATOM 0 H SER A 7 13.170 0.254 -4.881 1.00 0.00 H new ATOM 0 HA SER A 7 12.648 1.983 -7.300 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.838 2.363 -4.364 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.506 3.492 -5.662 1.00 0.00 H new ATOM 0 HG SER A 7 9.756 1.944 -5.376 1.00 0.00 H new ATOM 83 N ARG A 8 14.586 3.474 -6.757 1.00 0.00 N ATOM 84 CA ARG A 8 15.836 4.260 -6.504 1.00 0.00 C ATOM 85 C ARG A 8 15.602 5.397 -5.496 1.00 0.00 C ATOM 86 O ARG A 8 14.557 5.471 -4.880 1.00 0.00 O ATOM 87 CB ARG A 8 16.332 4.837 -7.840 1.00 0.00 C ATOM 88 CG ARG A 8 15.220 5.656 -8.538 1.00 0.00 C ATOM 89 CD ARG A 8 14.672 4.877 -9.747 1.00 0.00 C ATOM 90 NE ARG A 8 13.921 5.836 -10.608 1.00 0.00 N ATOM 91 CZ ARG A 8 13.955 5.704 -11.907 1.00 0.00 C ATOM 92 NH1 ARG A 8 15.023 6.089 -12.553 1.00 0.00 N ATOM 93 NH2 ARG A 8 12.920 5.193 -12.515 1.00 0.00 N ATOM 0 H ARG A 8 14.136 3.664 -7.652 1.00 0.00 H new ATOM 0 HA ARG A 8 16.584 3.595 -6.073 1.00 0.00 H new ATOM 0 HB2 ARG A 8 17.201 5.472 -7.666 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.655 4.026 -8.493 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.414 5.865 -7.834 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.616 6.618 -8.864 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.487 4.419 -10.307 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.019 4.069 -9.416 1.00 0.00 H new ATOM 0 HE ARG A 8 13.383 6.592 -10.184 1.00 0.00 H new ATOM 0 HH11 ARG A 8 15.813 6.485 -12.043 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.067 5.994 -13.568 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.103 4.905 -11.976 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.928 5.082 -13.529 1.00 0.00 H new ATOM 107 N CYS A 9 16.589 6.252 -5.368 1.00 0.00 N ATOM 108 CA CYS A 9 16.502 7.403 -4.427 1.00 0.00 C ATOM 109 C CYS A 9 16.582 8.774 -5.152 1.00 0.00 C ATOM 110 O CYS A 9 17.282 8.895 -6.139 1.00 0.00 O ATOM 111 CB CYS A 9 17.645 7.290 -3.414 1.00 0.00 C ATOM 112 SG CYS A 9 19.331 7.516 -4.032 1.00 0.00 S ATOM 0 H CYS A 9 17.465 6.195 -5.888 1.00 0.00 H new ATOM 0 HA CYS A 9 15.532 7.362 -3.932 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.473 8.026 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 9 17.586 6.306 -2.948 1.00 0.00 H new HETATM 117 N HYP A 10 15.867 9.762 -4.648 1.00 0.00 N HETATM 118 CA HYP A 10 14.792 9.574 -3.642 1.00 0.00 C HETATM 119 C HYP A 10 13.524 8.954 -4.294 1.00 0.00 C HETATM 120 O HYP A 10 13.504 8.764 -5.496 1.00 0.00 O HETATM 121 CB HYP A 10 14.510 10.950 -3.049 1.00 0.00 C HETATM 122 CG HYP A 10 15.337 11.964 -3.904 1.00 0.00 C HETATM 123 CD HYP A 10 16.064 11.186 -5.020 1.00 0.00 C HETATM 124 OD1 HYP A 10 16.369 12.416 -3.037 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.122 11.445 -5.064 1.00 0.00 H new HETATM 0 HD22 HYP A 10 15.641 11.405 -6.001 1.00 0.00 H new HETATM 0 HG HYP A 10 14.706 12.753 -4.313 1.00 0.00 H new HETATM 0 HD1 HYP A 10 16.935 13.061 -3.511 1.00 0.00 H new HETATM 0 HB3 HYP A 10 13.446 11.182 -3.090 1.00 0.00 H new HETATM 0 HB2 HYP A 10 14.805 10.991 -2.001 1.00 0.00 H new HETATM 0 HA HYP A 10 15.097 8.878 -2.860 1.00 0.00 H new HETATM 132 N HYP A 11 12.506 8.656 -3.508 1.00 0.00 N HETATM 133 CA HYP A 11 12.513 8.765 -2.021 1.00 0.00 C HETATM 134 C HYP A 11 13.687 8.006 -1.413 1.00 0.00 C HETATM 135 O HYP A 11 13.997 6.921 -1.861 1.00 0.00 O HETATM 136 CB HYP A 11 11.187 8.203 -1.545 1.00 0.00 C HETATM 137 CG HYP A 11 10.433 7.695 -2.802 1.00 0.00 C HETATM 138 CD HYP A 11 11.210 8.163 -4.051 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.198 8.397 -2.770 1.00 0.00 O HETATM 0 HD23 HYP A 11 10.675 8.950 -4.582 1.00 0.00 H new HETATM 0 HD22 HYP A 11 11.358 7.346 -4.757 1.00 0.00 H new HETATM 0 HG HYP A 11 10.317 6.611 -2.825 1.00 0.00 H new HETATM 0 HD1 HYP A 11 8.795 8.310 -1.881 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.345 7.391 -0.835 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.606 8.968 -1.030 1.00 0.00 H new HETATM 0 HA HYP A 11 12.633 9.802 -1.707 1.00 0.00 H new ATOM 147 N GLN A 12 14.310 8.603 -0.423 1.00 0.00 N ATOM 148 CA GLN A 12 15.474 7.949 0.248 1.00 0.00 C ATOM 149 C GLN A 12 15.042 6.528 0.610 1.00 0.00 C ATOM 150 O GLN A 12 13.969 6.352 1.154 1.00 0.00 O ATOM 151 CB GLN A 12 15.836 8.752 1.510 1.00 0.00 C ATOM 152 CG GLN A 12 17.154 8.220 2.108 1.00 0.00 C ATOM 153 CD GLN A 12 17.607 9.158 3.233 1.00 0.00 C ATOM 154 OE1 GLN A 12 18.554 9.906 3.091 1.00 0.00 O ATOM 155 NE2 GLN A 12 16.957 9.149 4.365 1.00 0.00 N ATOM 0 H GLN A 12 14.059 9.519 -0.051 1.00 0.00 H new ATOM 0 HA GLN A 12 16.352 7.917 -0.398 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.939 9.809 1.263 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.035 8.673 2.245 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.012 7.211 2.494 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.921 8.161 1.336 1.00 0.00 H new ATOM 0 HE21 GLN A 12 16.161 8.524 4.491 1.00 0.00 H new ATOM 0 HE22 GLN A 12 17.245 9.767 5.123 1.00 0.00 H new ATOM 164 N CYS A 13 15.861 5.556 0.303 1.00 0.00 N ATOM 165 CA CYS A 13 15.472 4.155 0.637 1.00 0.00 C ATOM 166 C CYS A 13 15.166 4.007 2.130 1.00 0.00 C ATOM 167 O CYS A 13 15.856 4.544 2.976 1.00 0.00 O ATOM 168 CB CYS A 13 16.604 3.213 0.237 1.00 0.00 C ATOM 169 SG CYS A 13 17.658 3.675 -1.162 1.00 0.00 S ATOM 0 H CYS A 13 16.765 5.668 -0.156 1.00 0.00 H new ATOM 0 HA CYS A 13 14.567 3.901 0.085 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.247 3.079 1.107 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.164 2.241 0.014 1.00 0.00 H new ATOM 174 N CYS A 14 14.116 3.271 2.375 1.00 0.00 N ATOM 175 CA CYS A 14 13.626 2.991 3.754 1.00 0.00 C ATOM 176 C CYS A 14 14.704 2.360 4.642 1.00 0.00 C ATOM 177 O CYS A 14 15.781 2.029 4.183 1.00 0.00 O ATOM 178 CB CYS A 14 12.417 2.047 3.654 1.00 0.00 C ATOM 179 SG CYS A 14 10.990 2.611 2.695 1.00 0.00 S ATOM 0 H CYS A 14 13.555 2.835 1.643 1.00 0.00 H new ATOM 0 HA CYS A 14 13.348 3.937 4.218 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.760 1.106 3.224 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.076 1.829 4.666 1.00 0.00 H new ATOM 184 N MET A 15 14.366 2.217 5.899 1.00 0.00 N ATOM 185 CA MET A 15 15.309 1.619 6.885 1.00 0.00 C ATOM 186 C MET A 15 15.761 0.227 6.419 1.00 0.00 C ATOM 187 O MET A 15 14.948 -0.621 6.108 1.00 0.00 O ATOM 188 CB MET A 15 14.599 1.521 8.252 1.00 0.00 C ATOM 189 CG MET A 15 15.620 1.191 9.358 1.00 0.00 C ATOM 190 SD MET A 15 14.982 1.042 11.047 1.00 0.00 S ATOM 191 CE MET A 15 15.138 2.776 11.542 1.00 0.00 C ATOM 0 H MET A 15 13.464 2.494 6.286 1.00 0.00 H new ATOM 0 HA MET A 15 16.194 2.249 6.973 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.098 2.462 8.478 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.829 0.750 8.216 1.00 0.00 H new ATOM 0 HG2 MET A 15 16.111 0.253 9.097 1.00 0.00 H new ATOM 0 HG3 MET A 15 16.387 1.965 9.353 1.00 0.00 H new ATOM 0 HE1 MET A 15 14.791 2.894 12.568 1.00 0.00 H new ATOM 0 HE2 MET A 15 16.182 3.081 11.475 1.00 0.00 H new ATOM 0 HE3 MET A 15 14.535 3.399 10.881 1.00 0.00 H new ATOM 201 N GLY A 16 17.057 0.061 6.390 1.00 0.00 N ATOM 202 CA GLY A 16 17.670 -1.223 5.965 1.00 0.00 C ATOM 203 C GLY A 16 18.201 -1.153 4.531 1.00 0.00 C ATOM 204 O GLY A 16 19.096 -1.899 4.190 1.00 0.00 O ATOM 0 H GLY A 16 17.729 0.783 6.651 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.485 -1.478 6.642 1.00 0.00 H new ATOM 0 HA3 GLY A 16 16.931 -2.021 6.040 1.00 0.00 H new ATOM 208 N LEU A 17 17.651 -0.272 3.727 1.00 0.00 N ATOM 209 CA LEU A 17 18.110 -0.144 2.313 1.00 0.00 C ATOM 210 C LEU A 17 19.153 0.961 2.099 1.00 0.00 C ATOM 211 O LEU A 17 19.377 1.820 2.930 1.00 0.00 O ATOM 212 CB LEU A 17 16.913 0.163 1.380 1.00 0.00 C ATOM 213 CG LEU A 17 16.125 -1.123 1.014 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.701 -1.054 1.580 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.017 -1.279 -0.516 1.00 0.00 C ATOM 0 H LEU A 17 16.901 0.365 3.995 1.00 0.00 H new ATOM 0 HA LEU A 17 18.572 -1.103 2.076 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.245 0.873 1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.275 0.640 0.469 1.00 0.00 H new ATOM 0 HG LEU A 17 16.663 -1.970 1.439 1.00 0.00 H new ATOM 0 HD11 LEU A 17 14.160 -1.963 1.316 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.745 -0.961 2.665 1.00 0.00 H new ATOM 0 HD13 LEU A 17 14.185 -0.190 1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.461 -2.187 -0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.497 -0.417 -0.934 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.016 -1.344 -0.947 1.00 0.00 H new ATOM 227 N ARG A 18 19.744 0.851 0.939 1.00 0.00 N ATOM 228 CA ARG A 18 20.797 1.771 0.432 1.00 0.00 C ATOM 229 C ARG A 18 20.521 1.947 -1.059 1.00 0.00 C ATOM 230 O ARG A 18 20.024 1.049 -1.708 1.00 0.00 O ATOM 231 CB ARG A 18 22.185 1.160 0.610 1.00 0.00 C ATOM 232 CG ARG A 18 22.142 -0.372 0.415 1.00 0.00 C ATOM 233 CD ARG A 18 23.527 -0.912 0.026 1.00 0.00 C ATOM 234 NE ARG A 18 23.840 -0.418 -1.348 1.00 0.00 N ATOM 235 CZ ARG A 18 24.806 -0.958 -2.046 1.00 0.00 C ATOM 236 NH1 ARG A 18 25.977 -1.129 -1.496 1.00 0.00 N ATOM 237 NH2 ARG A 18 24.570 -1.314 -3.281 1.00 0.00 N ATOM 0 H ARG A 18 19.518 0.105 0.281 1.00 0.00 H new ATOM 0 HA ARG A 18 20.776 2.716 0.975 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.876 1.603 -0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.565 1.394 1.605 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.805 -0.851 1.334 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.418 -0.624 -0.360 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.282 -0.573 0.735 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.533 -2.002 0.051 1.00 0.00 H new ATOM 0 HE ARG A 18 23.296 0.347 -1.746 1.00 0.00 H new ATOM 0 HH11 ARG A 18 26.133 -0.843 -0.530 1.00 0.00 H new ATOM 0 HH12 ARG A 18 26.736 -1.549 -2.032 1.00 0.00 H new ATOM 0 HH21 ARG A 18 23.645 -1.169 -3.686 1.00 0.00 H new ATOM 0 HH22 ARG A 18 25.311 -1.737 -3.840 1.00 0.00 H new ATOM 251 N CYS A 19 20.871 3.104 -1.543 1.00 0.00 N ATOM 252 CA CYS A 19 20.662 3.438 -2.987 1.00 0.00 C ATOM 253 C CYS A 19 21.690 2.801 -3.943 1.00 0.00 C ATOM 254 O CYS A 19 22.798 3.289 -4.073 1.00 0.00 O ATOM 255 CB CYS A 19 20.698 4.973 -3.138 1.00 0.00 C ATOM 256 SG CYS A 19 19.942 5.683 -4.622 1.00 0.00 S ATOM 0 H CYS A 19 21.301 3.848 -0.993 1.00 0.00 H new ATOM 0 HA CYS A 19 19.697 3.021 -3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 19 20.206 5.408 -2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.740 5.290 -3.107 1.00 0.00 H new ATOM 261 N GLY A 20 21.301 1.724 -4.587 1.00 0.00 N ATOM 262 CA GLY A 20 22.224 1.039 -5.545 1.00 0.00 C ATOM 263 C GLY A 20 22.217 1.902 -6.806 1.00 0.00 C ATOM 264 O GLY A 20 21.253 1.876 -7.547 1.00 0.00 O ATOM 0 H GLY A 20 20.383 1.291 -4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.229 0.957 -5.131 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.885 0.026 -5.761 1.00 0.00 H new ATOM 268 N ARG A 21 23.278 2.641 -7.007 1.00 0.00 N ATOM 269 CA ARG A 21 23.366 3.524 -8.205 1.00 0.00 C ATOM 270 C ARG A 21 23.557 2.758 -9.527 1.00 0.00 C ATOM 271 O ARG A 21 24.657 2.412 -9.915 1.00 0.00 O ATOM 272 CB ARG A 21 24.533 4.521 -7.981 1.00 0.00 C ATOM 273 CG ARG A 21 24.167 5.886 -8.627 1.00 0.00 C ATOM 274 CD ARG A 21 25.272 6.349 -9.584 1.00 0.00 C ATOM 275 NE ARG A 21 25.035 5.711 -10.912 1.00 0.00 N ATOM 276 CZ ARG A 21 26.022 5.605 -11.760 1.00 0.00 C ATOM 277 NH1 ARG A 21 26.388 6.663 -12.432 1.00 0.00 N ATOM 278 NH2 ARG A 21 26.603 4.445 -11.901 1.00 0.00 N ATOM 0 H ARG A 21 24.089 2.670 -6.390 1.00 0.00 H new ATOM 0 HA ARG A 21 22.414 4.045 -8.309 1.00 0.00 H new ATOM 0 HB2 ARG A 21 24.720 4.648 -6.915 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.451 4.131 -8.421 1.00 0.00 H new ATOM 0 HG2 ARG A 21 23.225 5.796 -9.168 1.00 0.00 H new ATOM 0 HG3 ARG A 21 24.017 6.634 -7.848 1.00 0.00 H new ATOM 0 HD2 ARG A 21 25.264 7.435 -9.677 1.00 0.00 H new ATOM 0 HD3 ARG A 21 26.252 6.069 -9.197 1.00 0.00 H new ATOM 0 HE ARG A 21 24.109 5.360 -11.155 1.00 0.00 H new ATOM 0 HH11 ARG A 21 25.905 7.550 -12.289 1.00 0.00 H new ATOM 0 HH12 ARG A 21 27.157 6.602 -13.100 1.00 0.00 H new ATOM 0 HH21 ARG A 21 26.284 3.645 -11.355 1.00 0.00 H new ATOM 0 HH22 ARG A 21 27.376 4.338 -12.558 1.00 0.00 H new ATOM 292 N GLY A 22 22.437 2.533 -10.168 1.00 0.00 N ATOM 293 CA GLY A 22 22.391 1.806 -11.476 1.00 0.00 C ATOM 294 C GLY A 22 21.821 2.743 -12.548 1.00 0.00 C ATOM 295 O GLY A 22 21.999 3.943 -12.460 1.00 0.00 O ATOM 0 H GLY A 22 21.523 2.833 -9.828 1.00 0.00 H new ATOM 0 HA2 GLY A 22 23.390 1.475 -11.758 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.772 0.913 -11.389 1.00 0.00 H new ATOM 299 N ASN A 23 21.165 2.170 -13.528 1.00 0.00 N ATOM 300 CA ASN A 23 20.563 2.986 -14.630 1.00 0.00 C ATOM 301 C ASN A 23 19.461 2.182 -15.371 1.00 0.00 C ATOM 302 O ASN A 23 19.784 1.397 -16.243 1.00 0.00 O ATOM 303 CB ASN A 23 21.689 3.394 -15.611 1.00 0.00 C ATOM 304 CG ASN A 23 21.201 4.563 -16.473 1.00 0.00 C ATOM 305 OD1 ASN A 23 20.810 4.395 -17.611 1.00 0.00 O ATOM 306 ND2 ASN A 23 21.211 5.763 -15.962 1.00 0.00 N ATOM 0 H ASN A 23 21.020 1.164 -13.612 1.00 0.00 H new ATOM 0 HA ASN A 23 20.095 3.877 -14.212 1.00 0.00 H new ATOM 0 HB2 ASN A 23 22.584 3.681 -15.059 1.00 0.00 H new ATOM 0 HB3 ASN A 23 21.962 2.549 -16.243 1.00 0.00 H new ATOM 0 HD21 ASN A 23 20.891 6.557 -16.517 1.00 0.00 H new ATOM 0 HD22 ASN A 23 21.539 5.908 -15.007 1.00 0.00 H new ATOM 313 N PRO A 24 18.204 2.373 -15.027 1.00 0.00 N ATOM 314 CA PRO A 24 17.747 3.225 -13.897 1.00 0.00 C ATOM 315 C PRO A 24 18.236 2.658 -12.560 1.00 0.00 C ATOM 316 O PRO A 24 18.261 1.457 -12.371 1.00 0.00 O ATOM 317 CB PRO A 24 16.222 3.259 -13.979 1.00 0.00 C ATOM 318 CG PRO A 24 15.803 2.188 -15.022 1.00 0.00 C ATOM 319 CD PRO A 24 17.080 1.733 -15.762 1.00 0.00 C ATOM 0 HA PRO A 24 18.155 4.234 -13.962 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.778 3.046 -13.007 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.873 4.247 -14.279 1.00 0.00 H new ATOM 0 HG2 PRO A 24 15.323 1.342 -14.530 1.00 0.00 H new ATOM 0 HG3 PRO A 24 15.079 2.601 -15.725 1.00 0.00 H new ATOM 0 HD2 PRO A 24 17.173 0.647 -15.756 1.00 0.00 H new ATOM 0 HD3 PRO A 24 17.063 2.046 -16.806 1.00 0.00 H new ATOM 327 N GLN A 25 18.611 3.553 -11.684 1.00 0.00 N ATOM 328 CA GLN A 25 19.110 3.150 -10.329 1.00 0.00 C ATOM 329 C GLN A 25 18.043 2.333 -9.580 1.00 0.00 C ATOM 330 O GLN A 25 16.904 2.270 -10.005 1.00 0.00 O ATOM 331 CB GLN A 25 19.450 4.415 -9.511 1.00 0.00 C ATOM 332 CG GLN A 25 20.459 5.315 -10.252 1.00 0.00 C ATOM 333 CD GLN A 25 20.340 6.741 -9.702 1.00 0.00 C ATOM 334 OE1 GLN A 25 19.554 7.535 -10.182 1.00 0.00 O ATOM 335 NE2 GLN A 25 21.093 7.110 -8.702 1.00 0.00 N ATOM 0 H GLN A 25 18.594 4.559 -11.849 1.00 0.00 H new ATOM 0 HA GLN A 25 20.001 2.535 -10.454 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.537 4.977 -9.313 1.00 0.00 H new ATOM 0 HB3 GLN A 25 19.862 4.124 -8.545 1.00 0.00 H new ATOM 0 HG2 GLN A 25 21.473 4.940 -10.114 1.00 0.00 H new ATOM 0 HG3 GLN A 25 20.259 5.305 -11.323 1.00 0.00 H new ATOM 0 HE21 GLN A 25 21.755 6.451 -8.292 1.00 0.00 H new ATOM 0 HE22 GLN A 25 21.019 8.057 -8.330 1.00 0.00 H new ATOM 344 N LYS A 26 18.447 1.717 -8.497 1.00 0.00 N ATOM 345 CA LYS A 26 17.496 0.895 -7.681 1.00 0.00 C ATOM 346 C LYS A 26 18.021 0.655 -6.255 1.00 0.00 C ATOM 347 O LYS A 26 19.161 0.253 -6.101 1.00 0.00 O ATOM 348 CB LYS A 26 17.275 -0.461 -8.405 1.00 0.00 C ATOM 349 CG LYS A 26 15.843 -0.511 -8.978 1.00 0.00 C ATOM 350 CD LYS A 26 15.762 -1.512 -10.158 1.00 0.00 C ATOM 351 CE LYS A 26 14.720 -1.020 -11.188 1.00 0.00 C ATOM 352 NZ LYS A 26 15.265 0.128 -11.976 1.00 0.00 N ATOM 0 H LYS A 26 19.402 1.748 -8.139 1.00 0.00 H new ATOM 0 HA LYS A 26 16.555 1.437 -7.586 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.003 -0.580 -9.207 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.429 -1.286 -7.710 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.143 -0.805 -8.196 1.00 0.00 H new ATOM 0 HG3 LYS A 26 15.546 0.482 -9.315 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.738 -1.610 -10.632 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.486 -2.500 -9.791 1.00 0.00 H new ATOM 0 HE2 LYS A 26 14.451 -1.835 -11.860 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.808 -0.716 -10.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.492 0.779 -12.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.976 0.632 -11.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.707 -0.228 -12.848 1.00 0.00 H new ATOM 366 N CYS A 27 17.210 0.902 -5.248 1.00 0.00 N ATOM 367 CA CYS A 27 17.683 0.669 -3.855 1.00 0.00 C ATOM 368 C CYS A 27 17.656 -0.840 -3.599 1.00 0.00 C ATOM 369 O CYS A 27 16.838 -1.560 -4.140 1.00 0.00 O ATOM 370 CB CYS A 27 16.766 1.329 -2.802 1.00 0.00 C ATOM 371 SG CYS A 27 16.560 3.126 -2.768 1.00 0.00 S ATOM 0 H CYS A 27 16.255 1.250 -5.335 1.00 0.00 H new ATOM 0 HA CYS A 27 18.680 1.100 -3.762 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.774 0.893 -2.919 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.133 1.028 -1.821 1.00 0.00 H new ATOM 376 N ILE A 28 18.569 -1.257 -2.768 1.00 0.00 N ATOM 377 CA ILE A 28 18.705 -2.686 -2.386 1.00 0.00 C ATOM 378 C ILE A 28 18.929 -2.651 -0.882 1.00 0.00 C ATOM 379 O ILE A 28 18.888 -1.596 -0.285 1.00 0.00 O ATOM 380 CB ILE A 28 19.916 -3.306 -3.089 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.186 -2.490 -2.730 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.666 -3.419 -4.619 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.432 -1.338 -3.688 1.00 0.00 C ATOM 0 H ILE A 28 19.250 -0.641 -2.323 1.00 0.00 H new ATOM 0 HA ILE A 28 17.836 -3.282 -2.666 1.00 0.00 H new ATOM 0 HB ILE A 28 20.074 -4.326 -2.740 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.088 -2.100 -1.717 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.052 -3.152 -2.734 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.539 -3.862 -5.099 1.00 0.00 H new ATOM 0 HG22 ILE A 28 18.794 -4.048 -4.800 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.489 -2.426 -5.033 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.333 -0.802 -3.389 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.559 -1.726 -4.699 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.581 -0.658 -3.665 1.00 0.00 H new ATOM 395 N GLY A 29 19.187 -3.785 -0.307 1.00 0.00 N ATOM 396 CA GLY A 29 19.407 -3.820 1.161 1.00 0.00 C ATOM 397 C GLY A 29 20.896 -3.779 1.495 1.00 0.00 C ATOM 398 O GLY A 29 21.714 -4.335 0.789 1.00 0.00 O ATOM 0 H GLY A 29 19.255 -4.684 -0.784 1.00 0.00 H new ATOM 0 HA2 GLY A 29 18.903 -2.974 1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 29 18.963 -4.724 1.577 1.00 0.00 H new ATOM 402 N ALA A 30 21.193 -3.107 2.576 1.00 0.00 N ATOM 403 CA ALA A 30 22.606 -2.973 3.048 1.00 0.00 C ATOM 404 C ALA A 30 22.960 -4.300 3.727 1.00 0.00 C ATOM 405 O ALA A 30 23.991 -4.887 3.465 1.00 0.00 O ATOM 406 CB ALA A 30 22.698 -1.814 4.051 1.00 0.00 C ATOM 0 H ALA A 30 20.504 -2.636 3.163 1.00 0.00 H new ATOM 0 HA ALA A 30 23.292 -2.762 2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.727 -1.713 4.397 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.386 -0.889 3.567 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.047 -2.016 4.902 1.00 0.00 H new ATOM 412 N HIS A 31 22.060 -4.713 4.586 1.00 0.00 N ATOM 413 CA HIS A 31 22.223 -5.991 5.347 1.00 0.00 C ATOM 414 C HIS A 31 21.446 -7.065 4.560 1.00 0.00 C ATOM 415 O HIS A 31 20.637 -7.805 5.085 1.00 0.00 O ATOM 416 CB HIS A 31 21.647 -5.787 6.769 1.00 0.00 C ATOM 417 CG HIS A 31 22.366 -6.733 7.735 1.00 0.00 C ATOM 418 ND1 HIS A 31 23.264 -6.372 8.593 1.00 0.00 N ATOM 419 CD2 HIS A 31 22.252 -8.101 7.918 1.00 0.00 C ATOM 420 CE1 HIS A 31 23.677 -7.406 9.253 1.00 0.00 C ATOM 421 NE2 HIS A 31 23.075 -8.503 8.867 1.00 0.00 N ATOM 0 H HIS A 31 21.200 -4.206 4.796 1.00 0.00 H new ATOM 0 HA HIS A 31 23.264 -6.297 5.453 1.00 0.00 H new ATOM 0 HB2 HIS A 31 21.780 -4.752 7.085 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.575 -5.986 6.774 1.00 0.00 H new ATOM 0 HD2 HIS A 31 21.586 -8.745 7.364 1.00 0.00 H new ATOM 0 HE1 HIS A 31 24.428 -7.369 10.029 1.00 0.00 H new ATOM 0 HE2 HIS A 31 23.211 -9.450 9.219 1.00 0.00 H new HETATM 429 N CGU A 32 21.752 -7.085 3.288 1.00 0.00 N HETATM 430 CA CGU A 32 21.147 -8.020 2.304 1.00 0.00 C HETATM 431 C CGU A 32 22.240 -9.015 1.908 1.00 0.00 C HETATM 432 O CGU A 32 22.948 -9.558 2.733 1.00 0.00 O HETATM 433 CB CGU A 32 20.656 -7.125 1.140 1.00 0.00 C HETATM 434 CG CGU A 32 19.644 -7.833 0.184 1.00 0.00 C HETATM 435 CD1 CGU A 32 18.228 -7.346 0.569 1.00 0.00 C HETATM 436 CD2 CGU A 32 20.175 -7.638 -1.259 1.00 0.00 C HETATM 437 OE11 CGU A 32 17.691 -7.944 1.488 1.00 0.00 O HETATM 438 OE21 CGU A 32 20.733 -8.587 -1.788 1.00 0.00 O HETATM 0 HG CGU A 32 19.554 -8.916 0.269 1.00 0.00 H new HETATM 0 HB3 CGU A 32 20.187 -6.232 1.553 1.00 0.00 H new HETATM 0 HB2 CGU A 32 21.518 -6.793 0.561 1.00 0.00 H new HETATM 0 HA CGU A 32 20.303 -8.605 2.670 1.00 0.00 H new ATOM 444 N ASP A 33 22.307 -9.200 0.626 1.00 0.00 N ATOM 445 CA ASP A 33 23.269 -10.104 -0.047 1.00 0.00 C ATOM 446 C ASP A 33 23.977 -9.253 -1.117 1.00 0.00 C ATOM 447 O ASP A 33 24.351 -9.723 -2.175 1.00 0.00 O ATOM 448 CB ASP A 33 22.463 -11.278 -0.663 1.00 0.00 C ATOM 449 CG ASP A 33 21.105 -11.474 0.055 1.00 0.00 C ATOM 450 OD1 ASP A 33 21.144 -11.904 1.197 1.00 0.00 O ATOM 451 OD2 ASP A 33 20.108 -11.179 -0.584 1.00 0.00 O ATOM 0 H ASP A 33 21.685 -8.723 -0.027 1.00 0.00 H new ATOM 0 HA ASP A 33 24.014 -10.531 0.624 1.00 0.00 H new ATOM 0 HB2 ASP A 33 22.291 -11.086 -1.722 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.047 -12.196 -0.596 1.00 0.00 H new ATOM 456 N VAL A 34 24.128 -8.001 -0.768 1.00 0.00 N ATOM 457 CA VAL A 34 24.789 -6.987 -1.650 1.00 0.00 C ATOM 458 C VAL A 34 26.328 -7.099 -1.579 1.00 0.00 C ATOM 459 O VAL A 34 26.942 -6.779 -2.584 1.00 0.00 O ATOM 460 CB VAL A 34 24.287 -5.578 -1.190 1.00 0.00 C ATOM 461 CG1 VAL A 34 24.746 -5.250 0.256 1.00 0.00 C ATOM 462 CG2 VAL A 34 24.781 -4.478 -2.150 1.00 0.00 C ATOM 463 OXT VAL A 34 26.806 -7.498 -0.529 1.00 0.00 O ATOM 0 H VAL A 34 23.809 -7.625 0.125 1.00 0.00 H new ATOM 0 HA VAL A 34 24.526 -7.157 -2.694 1.00 0.00 H new ATOM 0 HB VAL A 34 23.198 -5.607 -1.207 1.00 0.00 H new ATOM 0 HG11 VAL A 34 24.378 -4.264 0.540 1.00 0.00 H new ATOM 0 HG12 VAL A 34 24.348 -5.997 0.942 1.00 0.00 H new ATOM 0 HG13 VAL A 34 25.835 -5.258 0.303 1.00 0.00 H new ATOM 0 HG21 VAL A 34 24.419 -3.508 -1.809 1.00 0.00 H new ATOM 0 HG22 VAL A 34 25.871 -4.473 -2.168 1.00 0.00 H new ATOM 0 HG23 VAL A 34 24.403 -4.674 -3.153 1.00 0.00 H new TER 473 VAL A 34