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 Set 1.1: A 3 SER OG : rot 140:sc= 0.47 USER MOD Set 1.2: A 7 SER OG : rot -113:sc= 0.691 USER MOD Single : A 1 ALA N :NH3+ 130:sc= 0.0911 (180deg=0) USER MOD Single : A 10 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 11 HYP OD1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 MET CE :methyl -150:sc= -0.225 (180deg=-1.6) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -0.0103 K(o=-0.01,f=-0.68) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0776 X(o=-0.078,f=-0.068) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 8.519 10.352 2.516 1.00 0.00 N ATOM 2 CA ALA A 1 8.369 8.926 2.111 1.00 0.00 C ATOM 3 C ALA A 1 9.722 8.370 1.648 1.00 0.00 C ATOM 4 O ALA A 1 10.592 9.115 1.239 1.00 0.00 O ATOM 5 CB ALA A 1 7.361 8.810 0.960 1.00 0.00 C ATOM 0 H1 ALA A 1 7.788 10.925 2.048 1.00 0.00 H new ATOM 0 H2 ALA A 1 8.414 10.433 3.548 1.00 0.00 H new ATOM 0 H3 ALA A 1 9.460 10.695 2.236 1.00 0.00 H new ATOM 0 HA ALA A 1 8.011 8.356 2.968 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.258 7.764 0.671 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.394 9.194 1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.715 9.389 0.107 1.00 0.00 H new ATOM 13 N CYS A 2 9.846 7.069 1.734 1.00 0.00 N ATOM 14 CA CYS A 2 11.095 6.366 1.324 1.00 0.00 C ATOM 15 C CYS A 2 10.798 5.418 0.153 1.00 0.00 C ATOM 16 O CYS A 2 9.667 5.297 -0.278 1.00 0.00 O ATOM 17 CB CYS A 2 11.624 5.570 2.524 1.00 0.00 C ATOM 18 SG CYS A 2 10.533 4.350 3.299 1.00 0.00 S ATOM 0 H CYS A 2 9.112 6.451 2.081 1.00 0.00 H new ATOM 0 HA CYS A 2 11.843 7.091 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.528 5.051 2.205 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.920 6.285 3.292 1.00 0.00 H new ATOM 23 N SER A 3 11.839 4.777 -0.318 1.00 0.00 N ATOM 24 CA SER A 3 11.715 3.811 -1.458 1.00 0.00 C ATOM 25 C SER A 3 11.942 2.389 -0.936 1.00 0.00 C ATOM 26 O SER A 3 12.655 2.205 0.028 1.00 0.00 O ATOM 27 CB SER A 3 12.767 4.149 -2.519 1.00 0.00 C ATOM 28 OG SER A 3 12.061 4.921 -3.480 1.00 0.00 O ATOM 0 H SER A 3 12.786 4.883 0.045 1.00 0.00 H new ATOM 0 HA SER A 3 10.721 3.880 -1.900 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.598 4.710 -2.091 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.187 3.247 -2.964 1.00 0.00 H new ATOM 0 HG SER A 3 12.628 5.658 -3.788 1.00 0.00 H new ATOM 34 N GLY A 4 11.331 1.437 -1.591 1.00 0.00 N ATOM 35 CA GLY A 4 11.467 0.002 -1.186 1.00 0.00 C ATOM 36 C GLY A 4 12.545 -0.667 -2.047 1.00 0.00 C ATOM 37 O GLY A 4 13.020 -0.073 -2.993 1.00 0.00 O ATOM 0 H GLY A 4 10.733 1.594 -2.403 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.733 -0.067 -0.131 1.00 0.00 H new ATOM 0 HA3 GLY A 4 10.515 -0.514 -1.309 1.00 0.00 H new ATOM 41 N ARG A 5 12.913 -1.881 -1.715 1.00 0.00 N ATOM 42 CA ARG A 5 13.961 -2.580 -2.524 1.00 0.00 C ATOM 43 C ARG A 5 13.413 -2.801 -3.944 1.00 0.00 C ATOM 44 O ARG A 5 12.468 -3.542 -4.140 1.00 0.00 O ATOM 45 CB ARG A 5 14.301 -3.933 -1.866 1.00 0.00 C ATOM 46 CG ARG A 5 15.566 -4.512 -2.556 1.00 0.00 C ATOM 47 CD ARG A 5 15.270 -5.896 -3.155 1.00 0.00 C ATOM 48 NE ARG A 5 15.646 -6.916 -2.137 1.00 0.00 N ATOM 49 CZ ARG A 5 15.190 -8.133 -2.223 1.00 0.00 C ATOM 50 NH1 ARG A 5 13.955 -8.370 -1.880 1.00 0.00 N ATOM 51 NH2 ARG A 5 15.989 -9.072 -2.653 1.00 0.00 N ATOM 0 H ARG A 5 12.539 -2.413 -0.929 1.00 0.00 H new ATOM 0 HA ARG A 5 14.869 -1.978 -2.571 1.00 0.00 H new ATOM 0 HB2 ARG A 5 14.478 -3.801 -0.799 1.00 0.00 H new ATOM 0 HB3 ARG A 5 13.464 -4.624 -1.967 1.00 0.00 H new ATOM 0 HG2 ARG A 5 15.901 -3.834 -3.341 1.00 0.00 H new ATOM 0 HG3 ARG A 5 16.378 -4.589 -1.833 1.00 0.00 H new ATOM 0 HD2 ARG A 5 14.215 -5.984 -3.414 1.00 0.00 H new ATOM 0 HD3 ARG A 5 15.837 -6.045 -4.074 1.00 0.00 H new ATOM 0 HE ARG A 5 16.265 -6.660 -1.368 1.00 0.00 H new ATOM 0 HH11 ARG A 5 13.362 -7.608 -1.551 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.582 -9.317 -1.941 1.00 0.00 H new ATOM 0 HH21 ARG A 5 16.949 -8.845 -2.913 1.00 0.00 H new ATOM 0 HH22 ARG A 5 15.653 -10.032 -2.728 1.00 0.00 H new ATOM 65 N GLY A 6 14.038 -2.134 -4.880 1.00 0.00 N ATOM 66 CA GLY A 6 13.635 -2.228 -6.317 1.00 0.00 C ATOM 67 C GLY A 6 13.127 -0.862 -6.806 1.00 0.00 C ATOM 68 O GLY A 6 12.961 -0.653 -7.991 1.00 0.00 O ATOM 0 H GLY A 6 14.829 -1.514 -4.705 1.00 0.00 H new ATOM 0 HA2 GLY A 6 14.483 -2.549 -6.922 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.856 -2.980 -6.437 1.00 0.00 H new ATOM 72 N SER A 7 12.894 0.029 -5.872 1.00 0.00 N ATOM 73 CA SER A 7 12.401 1.404 -6.192 1.00 0.00 C ATOM 74 C SER A 7 13.651 2.285 -6.217 1.00 0.00 C ATOM 75 O SER A 7 14.639 1.958 -5.596 1.00 0.00 O ATOM 76 CB SER A 7 11.428 1.849 -5.093 1.00 0.00 C ATOM 77 OG SER A 7 10.909 3.100 -5.526 1.00 0.00 O ATOM 0 H SER A 7 13.029 -0.146 -4.876 1.00 0.00 H new ATOM 0 HA SER A 7 11.869 1.459 -7.142 1.00 0.00 H new ATOM 0 HB2 SER A 7 10.630 1.119 -4.957 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.937 1.947 -4.134 1.00 0.00 H new ATOM 0 HG SER A 7 11.218 3.808 -4.923 1.00 0.00 H new ATOM 83 N ARG A 8 13.584 3.378 -6.921 1.00 0.00 N ATOM 84 CA ARG A 8 14.745 4.312 -7.024 1.00 0.00 C ATOM 85 C ARG A 8 15.019 5.076 -5.726 1.00 0.00 C ATOM 86 O ARG A 8 14.496 4.751 -4.680 1.00 0.00 O ATOM 87 CB ARG A 8 14.448 5.286 -8.191 1.00 0.00 C ATOM 88 CG ARG A 8 13.429 6.391 -7.783 1.00 0.00 C ATOM 89 CD ARG A 8 12.061 5.830 -7.361 1.00 0.00 C ATOM 90 NE ARG A 8 11.580 4.910 -8.433 1.00 0.00 N ATOM 91 CZ ARG A 8 10.330 4.940 -8.799 1.00 0.00 C ATOM 92 NH1 ARG A 8 9.464 4.314 -8.053 1.00 0.00 N ATOM 93 NH2 ARG A 8 10.004 5.586 -9.884 1.00 0.00 N ATOM 0 H ARG A 8 12.757 3.672 -7.441 1.00 0.00 H new ATOM 0 HA ARG A 8 15.651 3.736 -7.211 1.00 0.00 H new ATOM 0 HB2 ARG A 8 15.377 5.753 -8.519 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.055 4.726 -9.040 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.845 6.973 -6.961 1.00 0.00 H new ATOM 0 HG3 ARG A 8 13.291 7.075 -8.620 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.145 5.298 -6.414 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.349 6.641 -7.209 1.00 0.00 H new ATOM 0 HE ARG A 8 12.228 4.260 -8.878 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.774 3.823 -7.215 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.476 4.315 -8.308 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.723 6.058 -10.432 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.030 5.619 -10.185 1.00 0.00 H new ATOM 107 N CYS A 9 15.848 6.078 -5.851 1.00 0.00 N ATOM 108 CA CYS A 9 16.220 6.927 -4.687 1.00 0.00 C ATOM 109 C CYS A 9 16.784 8.290 -5.166 1.00 0.00 C ATOM 110 O CYS A 9 17.653 8.305 -6.016 1.00 0.00 O ATOM 111 CB CYS A 9 17.258 6.163 -3.855 1.00 0.00 C ATOM 112 SG CYS A 9 18.349 5.020 -4.738 1.00 0.00 S ATOM 0 H CYS A 9 16.291 6.347 -6.730 1.00 0.00 H new ATOM 0 HA CYS A 9 15.342 7.138 -4.077 1.00 0.00 H new ATOM 0 HB2 CYS A 9 17.881 6.894 -3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 9 16.727 5.599 -3.088 1.00 0.00 H new HETATM 117 N HYP A 10 16.289 9.387 -4.624 1.00 0.00 N HETATM 118 CA HYP A 10 15.171 9.406 -3.644 1.00 0.00 C HETATM 119 C HYP A 10 13.815 9.101 -4.340 1.00 0.00 C HETATM 120 O HYP A 10 13.772 9.104 -5.557 1.00 0.00 O HETATM 121 CB HYP A 10 15.194 10.793 -3.009 1.00 0.00 C HETATM 122 CG HYP A 10 16.128 11.660 -3.907 1.00 0.00 C HETATM 123 CD HYP A 10 16.808 10.744 -4.938 1.00 0.00 C HETATM 124 OD1 HYP A 10 17.172 12.102 -3.048 1.00 0.00 O HETATM 0 HD23 HYP A 10 17.894 10.784 -4.851 1.00 0.00 H new HETATM 0 HD22 HYP A 10 16.559 11.039 -5.957 1.00 0.00 H new HETATM 0 HG HYP A 10 15.576 12.464 -4.394 1.00 0.00 H new HETATM 0 HD1 HYP A 10 17.801 12.656 -3.556 1.00 0.00 H new HETATM 0 HB3 HYP A 10 14.191 11.218 -2.964 1.00 0.00 H new HETATM 0 HB2 HYP A 10 15.568 10.748 -1.986 1.00 0.00 H new HETATM 0 HA HYP A 10 15.287 8.634 -2.883 1.00 0.00 H new HETATM 132 N HYP A 11 12.753 8.849 -3.595 1.00 0.00 N HETATM 133 CA HYP A 11 12.673 9.008 -2.108 1.00 0.00 C HETATM 134 C HYP A 11 13.729 8.129 -1.441 1.00 0.00 C HETATM 135 O HYP A 11 13.820 6.961 -1.761 1.00 0.00 O HETATM 136 CB HYP A 11 11.245 8.607 -1.715 1.00 0.00 C HETATM 137 CG HYP A 11 10.535 8.137 -3.012 1.00 0.00 C HETATM 138 CD HYP A 11 11.490 8.355 -4.204 1.00 0.00 C HETATM 139 OD1 HYP A 11 9.469 9.058 -3.209 1.00 0.00 O HETATM 0 HD23 HYP A 11 11.082 9.078 -4.910 1.00 0.00 H new HETATM 0 HD22 HYP A 11 11.653 7.429 -4.755 1.00 0.00 H new HETATM 0 HG HYP A 11 10.223 7.095 -2.940 1.00 0.00 H new HETATM 0 HD1 HYP A 11 8.975 8.818 -4.021 1.00 0.00 H new HETATM 0 HB3 HYP A 11 11.259 7.810 -0.972 1.00 0.00 H new HETATM 0 HB2 HYP A 11 10.716 9.449 -1.269 1.00 0.00 H new HETATM 0 HA HYP A 11 12.874 10.029 -1.783 1.00 0.00 H new ATOM 147 N GLN A 12 14.488 8.721 -0.549 1.00 0.00 N ATOM 148 CA GLN A 12 15.573 7.987 0.183 1.00 0.00 C ATOM 149 C GLN A 12 15.114 6.581 0.563 1.00 0.00 C ATOM 150 O GLN A 12 14.071 6.436 1.165 1.00 0.00 O ATOM 151 CB GLN A 12 15.942 8.786 1.450 1.00 0.00 C ATOM 152 CG GLN A 12 17.288 8.273 2.014 1.00 0.00 C ATOM 153 CD GLN A 12 17.438 8.724 3.471 1.00 0.00 C ATOM 154 OE1 GLN A 12 17.107 8.007 4.394 1.00 0.00 O ATOM 155 NE2 GLN A 12 17.932 9.905 3.723 1.00 0.00 N ATOM 0 H GLN A 12 14.399 9.704 -0.291 1.00 0.00 H new ATOM 0 HA GLN A 12 16.445 7.891 -0.464 1.00 0.00 H new ATOM 0 HB2 GLN A 12 16.016 9.848 1.214 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.158 8.680 2.200 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.329 7.185 1.953 1.00 0.00 H new ATOM 0 HG3 GLN A 12 18.115 8.657 1.416 1.00 0.00 H new ATOM 0 HE21 GLN A 12 18.213 10.515 2.955 1.00 0.00 H new ATOM 0 HE22 GLN A 12 18.037 10.219 4.688 1.00 0.00 H new ATOM 164 N CYS A 13 15.891 5.588 0.203 1.00 0.00 N ATOM 165 CA CYS A 13 15.497 4.188 0.540 1.00 0.00 C ATOM 166 C CYS A 13 15.184 4.038 2.032 1.00 0.00 C ATOM 167 O CYS A 13 15.838 4.618 2.879 1.00 0.00 O ATOM 168 CB CYS A 13 16.631 3.252 0.146 1.00 0.00 C ATOM 169 SG CYS A 13 17.602 3.671 -1.320 1.00 0.00 S ATOM 0 H CYS A 13 16.771 5.686 -0.304 1.00 0.00 H new ATOM 0 HA CYS A 13 14.591 3.935 -0.011 1.00 0.00 H new ATOM 0 HB2 CYS A 13 17.315 3.181 0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 13 16.208 2.259 -0.006 1.00 0.00 H new ATOM 174 N CYS A 14 14.177 3.248 2.283 1.00 0.00 N ATOM 175 CA CYS A 14 13.707 2.974 3.670 1.00 0.00 C ATOM 176 C CYS A 14 14.788 2.349 4.566 1.00 0.00 C ATOM 177 O CYS A 14 15.861 2.004 4.111 1.00 0.00 O ATOM 178 CB CYS A 14 12.483 2.050 3.563 1.00 0.00 C ATOM 179 SG CYS A 14 11.139 2.605 2.482 1.00 0.00 S ATOM 0 H CYS A 14 13.644 2.766 1.560 1.00 0.00 H new ATOM 0 HA CYS A 14 13.452 3.919 4.149 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.822 1.075 3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.077 1.905 4.564 1.00 0.00 H new ATOM 184 N MET A 15 14.452 2.233 5.826 1.00 0.00 N ATOM 185 CA MET A 15 15.377 1.649 6.842 1.00 0.00 C ATOM 186 C MET A 15 15.843 0.249 6.421 1.00 0.00 C ATOM 187 O MET A 15 15.036 -0.616 6.142 1.00 0.00 O ATOM 188 CB MET A 15 14.625 1.597 8.188 1.00 0.00 C ATOM 189 CG MET A 15 15.589 1.406 9.375 1.00 0.00 C ATOM 190 SD MET A 15 16.323 -0.233 9.617 1.00 0.00 S ATOM 191 CE MET A 15 18.068 0.209 9.412 1.00 0.00 C ATOM 0 H MET A 15 13.550 2.527 6.201 1.00 0.00 H new ATOM 0 HA MET A 15 16.271 2.266 6.934 1.00 0.00 H new ATOM 0 HB2 MET A 15 14.059 2.519 8.324 1.00 0.00 H new ATOM 0 HB3 MET A 15 13.904 0.780 8.170 1.00 0.00 H new ATOM 0 HG2 MET A 15 16.402 2.123 9.264 1.00 0.00 H new ATOM 0 HG3 MET A 15 15.053 1.670 10.287 1.00 0.00 H new ATOM 0 HE1 MET A 15 18.613 -0.641 9.002 1.00 0.00 H new ATOM 0 HE2 MET A 15 18.151 1.056 8.731 1.00 0.00 H new ATOM 0 HE3 MET A 15 18.491 0.479 10.380 1.00 0.00 H new ATOM 201 N GLY A 16 17.141 0.084 6.392 1.00 0.00 N ATOM 202 CA GLY A 16 17.755 -1.214 6.006 1.00 0.00 C ATOM 203 C GLY A 16 18.256 -1.192 4.559 1.00 0.00 C ATOM 204 O GLY A 16 19.143 -1.947 4.215 1.00 0.00 O ATOM 0 H GLY A 16 17.813 0.815 6.626 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.585 -1.438 6.676 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.024 -2.013 6.126 1.00 0.00 H new ATOM 208 N LEU A 17 17.679 -0.332 3.754 1.00 0.00 N ATOM 209 CA LEU A 17 18.090 -0.228 2.327 1.00 0.00 C ATOM 210 C LEU A 17 19.219 0.791 2.125 1.00 0.00 C ATOM 211 O LEU A 17 19.525 1.597 2.982 1.00 0.00 O ATOM 212 CB LEU A 17 16.906 0.227 1.440 1.00 0.00 C ATOM 213 CG LEU A 17 15.683 -0.722 1.415 1.00 0.00 C ATOM 214 CD1 LEU A 17 14.714 -0.239 0.324 1.00 0.00 C ATOM 215 CD2 LEU A 17 16.048 -2.193 1.139 1.00 0.00 C ATOM 0 H LEU A 17 16.934 0.307 4.032 1.00 0.00 H new ATOM 0 HA LEU A 17 18.432 -1.223 2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.575 1.207 1.783 1.00 0.00 H new ATOM 0 HB3 LEU A 17 17.267 0.351 0.419 1.00 0.00 H new ATOM 0 HG LEU A 17 15.232 -0.691 2.407 1.00 0.00 H new ATOM 0 HD11 LEU A 17 13.845 -0.897 0.292 1.00 0.00 H new ATOM 0 HD12 LEU A 17 14.391 0.778 0.548 1.00 0.00 H new ATOM 0 HD13 LEU A 17 15.217 -0.255 -0.643 1.00 0.00 H new ATOM 0 HD21 LEU A 17 15.142 -2.798 1.136 1.00 0.00 H new ATOM 0 HD22 LEU A 17 16.539 -2.270 0.169 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.722 -2.553 1.916 1.00 0.00 H new ATOM 227 N ARG A 18 19.788 0.684 0.954 1.00 0.00 N ATOM 228 CA ARG A 18 20.903 1.549 0.487 1.00 0.00 C ATOM 229 C ARG A 18 20.604 1.812 -0.984 1.00 0.00 C ATOM 230 O ARG A 18 20.135 0.938 -1.686 1.00 0.00 O ATOM 231 CB ARG A 18 22.253 0.840 0.595 1.00 0.00 C ATOM 232 CG ARG A 18 22.105 -0.689 0.615 1.00 0.00 C ATOM 233 CD ARG A 18 23.424 -1.348 0.185 1.00 0.00 C ATOM 234 NE ARG A 18 23.604 -1.095 -1.273 1.00 0.00 N ATOM 235 CZ ARG A 18 24.584 -1.660 -1.927 1.00 0.00 C ATOM 236 NH1 ARG A 18 24.655 -2.962 -1.955 1.00 0.00 N ATOM 237 NH2 ARG A 18 25.457 -0.901 -2.531 1.00 0.00 N ATOM 0 H ARG A 18 19.503 -0.012 0.265 1.00 0.00 H new ATOM 0 HA ARG A 18 20.969 2.455 1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 18 22.883 1.131 -0.245 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.761 1.166 1.502 1.00 0.00 H new ATOM 0 HG2 ARG A 18 21.831 -1.023 1.616 1.00 0.00 H new ATOM 0 HG3 ARG A 18 21.301 -0.994 -0.055 1.00 0.00 H new ATOM 0 HD2 ARG A 18 24.260 -0.936 0.751 1.00 0.00 H new ATOM 0 HD3 ARG A 18 23.400 -2.419 0.387 1.00 0.00 H new ATOM 0 HE ARG A 18 22.958 -0.477 -1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.953 -3.522 -1.471 1.00 0.00 H new ATOM 0 HH12 ARG A 18 25.413 -3.421 -2.461 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.367 0.114 -2.487 1.00 0.00 H new ATOM 0 HH22 ARG A 18 26.229 -1.323 -3.047 1.00 0.00 H new ATOM 251 N CYS A 19 20.896 3.015 -1.385 1.00 0.00 N ATOM 252 CA CYS A 19 20.658 3.439 -2.799 1.00 0.00 C ATOM 253 C CYS A 19 21.696 2.917 -3.805 1.00 0.00 C ATOM 254 O CYS A 19 22.810 3.402 -3.856 1.00 0.00 O ATOM 255 CB CYS A 19 20.626 4.974 -2.835 1.00 0.00 C ATOM 256 SG CYS A 19 20.206 5.741 -4.420 1.00 0.00 S ATOM 0 H CYS A 19 21.296 3.737 -0.786 1.00 0.00 H new ATOM 0 HA CYS A 19 19.710 3.001 -3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 19 19.908 5.317 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 19 21.605 5.342 -2.528 1.00 0.00 H new ATOM 261 N GLY A 20 21.291 1.935 -4.575 1.00 0.00 N ATOM 262 CA GLY A 20 22.201 1.342 -5.599 1.00 0.00 C ATOM 263 C GLY A 20 22.164 2.203 -6.860 1.00 0.00 C ATOM 264 O GLY A 20 21.133 2.312 -7.494 1.00 0.00 O ATOM 0 H GLY A 20 20.361 1.518 -4.535 1.00 0.00 H new ATOM 0 HA2 GLY A 20 23.218 1.287 -5.211 1.00 0.00 H new ATOM 0 HA3 GLY A 20 21.893 0.323 -5.831 1.00 0.00 H new ATOM 268 N ARG A 21 23.293 2.786 -7.174 1.00 0.00 N ATOM 269 CA ARG A 21 23.425 3.659 -8.378 1.00 0.00 C ATOM 270 C ARG A 21 22.960 2.942 -9.659 1.00 0.00 C ATOM 271 O ARG A 21 23.046 1.734 -9.765 1.00 0.00 O ATOM 272 CB ARG A 21 24.904 4.088 -8.525 1.00 0.00 C ATOM 273 CG ARG A 21 25.856 2.890 -8.258 1.00 0.00 C ATOM 274 CD ARG A 21 27.253 3.199 -8.811 1.00 0.00 C ATOM 275 NE ARG A 21 27.184 3.137 -10.301 1.00 0.00 N ATOM 276 CZ ARG A 21 28.082 2.465 -10.970 1.00 0.00 C ATOM 277 NH1 ARG A 21 28.126 1.167 -10.836 1.00 0.00 N ATOM 278 NH2 ARG A 21 28.904 3.114 -11.746 1.00 0.00 N ATOM 0 H ARG A 21 24.151 2.690 -6.631 1.00 0.00 H new ATOM 0 HA ARG A 21 22.786 4.532 -8.242 1.00 0.00 H new ATOM 0 HB2 ARG A 21 25.076 4.478 -9.528 1.00 0.00 H new ATOM 0 HB3 ARG A 21 25.124 4.896 -7.827 1.00 0.00 H new ATOM 0 HG2 ARG A 21 25.915 2.693 -7.188 1.00 0.00 H new ATOM 0 HG3 ARG A 21 25.461 1.989 -8.727 1.00 0.00 H new ATOM 0 HD2 ARG A 21 27.582 4.186 -8.486 1.00 0.00 H new ATOM 0 HD3 ARG A 21 27.980 2.480 -8.433 1.00 0.00 H new ATOM 0 HE ARG A 21 26.435 3.620 -10.797 1.00 0.00 H new ATOM 0 HH11 ARG A 21 27.466 0.696 -10.217 1.00 0.00 H new ATOM 0 HH12 ARG A 21 28.820 0.624 -11.350 1.00 0.00 H new ATOM 0 HH21 ARG A 21 28.839 4.129 -11.823 1.00 0.00 H new ATOM 0 HH22 ARG A 21 29.612 2.607 -12.277 1.00 0.00 H new ATOM 292 N GLY A 22 22.485 3.725 -10.592 1.00 0.00 N ATOM 293 CA GLY A 22 21.996 3.168 -11.891 1.00 0.00 C ATOM 294 C GLY A 22 21.168 4.216 -12.643 1.00 0.00 C ATOM 295 O GLY A 22 21.243 5.393 -12.346 1.00 0.00 O ATOM 0 H GLY A 22 22.414 4.739 -10.509 1.00 0.00 H new ATOM 0 HA2 GLY A 22 22.843 2.857 -12.503 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.391 2.280 -11.709 1.00 0.00 H new ATOM 299 N ASN A 23 20.401 3.755 -13.599 1.00 0.00 N ATOM 300 CA ASN A 23 19.543 4.679 -14.402 1.00 0.00 C ATOM 301 C ASN A 23 18.410 3.873 -15.086 1.00 0.00 C ATOM 302 O ASN A 23 18.651 3.254 -16.104 1.00 0.00 O ATOM 303 CB ASN A 23 20.426 5.379 -15.465 1.00 0.00 C ATOM 304 CG ASN A 23 19.615 6.488 -16.147 1.00 0.00 C ATOM 305 OD1 ASN A 23 19.230 6.381 -17.294 1.00 0.00 O ATOM 306 ND2 ASN A 23 19.335 7.570 -15.474 1.00 0.00 N ATOM 0 H ASN A 23 20.332 2.771 -13.859 1.00 0.00 H new ATOM 0 HA ASN A 23 19.091 5.431 -13.755 1.00 0.00 H new ATOM 0 HB2 ASN A 23 21.316 5.799 -14.996 1.00 0.00 H new ATOM 0 HB3 ASN A 23 20.768 4.655 -16.205 1.00 0.00 H new ATOM 0 HD21 ASN A 23 18.797 8.318 -15.912 1.00 0.00 H new ATOM 0 HD22 ASN A 23 19.654 7.668 -14.510 1.00 0.00 H new ATOM 313 N PRO A 24 17.217 3.885 -14.528 1.00 0.00 N ATOM 314 CA PRO A 24 16.871 4.554 -13.244 1.00 0.00 C ATOM 315 C PRO A 24 17.505 3.821 -12.050 1.00 0.00 C ATOM 316 O PRO A 24 17.522 2.605 -12.022 1.00 0.00 O ATOM 317 CB PRO A 24 15.348 4.549 -13.172 1.00 0.00 C ATOM 318 CG PRO A 24 14.862 3.508 -14.217 1.00 0.00 C ATOM 319 CD PRO A 24 16.050 3.205 -15.157 1.00 0.00 C ATOM 0 HA PRO A 24 17.259 5.572 -13.201 1.00 0.00 H new ATOM 0 HB2 PRO A 24 15.008 4.283 -12.171 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.946 5.538 -13.393 1.00 0.00 H new ATOM 0 HG2 PRO A 24 14.523 2.598 -13.722 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.016 3.898 -14.782 1.00 0.00 H new ATOM 0 HD2 PRO A 24 16.219 2.132 -15.247 1.00 0.00 H new ATOM 0 HD3 PRO A 24 15.866 3.584 -16.162 1.00 0.00 H new ATOM 327 N GLN A 25 18.001 4.591 -11.111 1.00 0.00 N ATOM 328 CA GLN A 25 18.648 4.017 -9.882 1.00 0.00 C ATOM 329 C GLN A 25 17.695 3.041 -9.171 1.00 0.00 C ATOM 330 O GLN A 25 16.506 3.048 -9.426 1.00 0.00 O ATOM 331 CB GLN A 25 19.012 5.156 -8.913 1.00 0.00 C ATOM 332 CG GLN A 25 20.009 6.117 -9.587 1.00 0.00 C ATOM 333 CD GLN A 25 20.449 7.212 -8.606 1.00 0.00 C ATOM 334 OE1 GLN A 25 19.712 7.636 -7.739 1.00 0.00 O ATOM 335 NE2 GLN A 25 21.656 7.695 -8.716 1.00 0.00 N ATOM 0 H GLN A 25 17.986 5.610 -11.143 1.00 0.00 H new ATOM 0 HA GLN A 25 19.546 3.479 -10.185 1.00 0.00 H new ATOM 0 HB2 GLN A 25 18.113 5.698 -8.620 1.00 0.00 H new ATOM 0 HB3 GLN A 25 19.448 4.745 -8.002 1.00 0.00 H new ATOM 0 HG2 GLN A 25 20.880 5.561 -9.935 1.00 0.00 H new ATOM 0 HG3 GLN A 25 19.549 6.571 -10.465 1.00 0.00 H new ATOM 0 HE21 GLN A 25 22.281 7.344 -9.441 1.00 0.00 H new ATOM 0 HE22 GLN A 25 21.974 8.423 -8.077 1.00 0.00 H new ATOM 344 N LYS A 26 18.243 2.232 -8.297 1.00 0.00 N ATOM 345 CA LYS A 26 17.407 1.241 -7.551 1.00 0.00 C ATOM 346 C LYS A 26 18.038 0.840 -6.210 1.00 0.00 C ATOM 347 O LYS A 26 19.186 0.443 -6.147 1.00 0.00 O ATOM 348 CB LYS A 26 17.223 -0.037 -8.413 1.00 0.00 C ATOM 349 CG LYS A 26 15.950 0.056 -9.286 1.00 0.00 C ATOM 350 CD LYS A 26 15.513 -1.369 -9.695 1.00 0.00 C ATOM 351 CE LYS A 26 14.401 -1.302 -10.762 1.00 0.00 C ATOM 352 NZ LYS A 26 15.004 -1.230 -12.125 1.00 0.00 N ATOM 0 H LYS A 26 19.237 2.216 -8.068 1.00 0.00 H new ATOM 0 HA LYS A 26 16.448 1.716 -7.348 1.00 0.00 H new ATOM 0 HB2 LYS A 26 18.095 -0.177 -9.051 1.00 0.00 H new ATOM 0 HB3 LYS A 26 17.159 -0.910 -7.764 1.00 0.00 H new ATOM 0 HG2 LYS A 26 15.151 0.551 -8.734 1.00 0.00 H new ATOM 0 HG3 LYS A 26 16.145 0.659 -10.173 1.00 0.00 H new ATOM 0 HD2 LYS A 26 16.368 -1.921 -10.085 1.00 0.00 H new ATOM 0 HD3 LYS A 26 15.155 -1.912 -8.820 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.759 -2.180 -10.685 1.00 0.00 H new ATOM 0 HE3 LYS A 26 13.771 -0.430 -10.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.248 -1.185 -12.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.598 -0.380 -12.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.587 -2.075 -12.292 1.00 0.00 H new ATOM 366 N CYS A 27 17.245 0.970 -5.177 1.00 0.00 N ATOM 367 CA CYS A 27 17.675 0.623 -3.804 1.00 0.00 C ATOM 368 C CYS A 27 17.694 -0.892 -3.622 1.00 0.00 C ATOM 369 O CYS A 27 16.911 -1.616 -4.206 1.00 0.00 O ATOM 370 CB CYS A 27 16.704 1.217 -2.766 1.00 0.00 C ATOM 371 SG CYS A 27 16.405 2.999 -2.799 1.00 0.00 S ATOM 0 H CYS A 27 16.287 1.315 -5.240 1.00 0.00 H new ATOM 0 HA CYS A 27 18.674 1.033 -3.656 1.00 0.00 H new ATOM 0 HB2 CYS A 27 15.743 0.716 -2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.078 0.960 -1.775 1.00 0.00 H new ATOM 376 N ILE A 28 18.615 -1.300 -2.799 1.00 0.00 N ATOM 377 CA ILE A 28 18.819 -2.734 -2.457 1.00 0.00 C ATOM 378 C ILE A 28 18.972 -2.700 -0.936 1.00 0.00 C ATOM 379 O ILE A 28 18.701 -1.684 -0.330 1.00 0.00 O ATOM 380 CB ILE A 28 20.108 -3.268 -3.119 1.00 0.00 C ATOM 381 CG1 ILE A 28 21.275 -2.285 -2.838 1.00 0.00 C ATOM 382 CG2 ILE A 28 19.870 -3.528 -4.632 1.00 0.00 C ATOM 383 CD1 ILE A 28 21.464 -1.255 -3.939 1.00 0.00 C ATOM 0 H ILE A 28 19.264 -0.669 -2.328 1.00 0.00 H new ATOM 0 HA ILE A 28 18.011 -3.382 -2.797 1.00 0.00 H new ATOM 0 HB ILE A 28 20.387 -4.229 -2.688 1.00 0.00 H new ATOM 0 HG12 ILE A 28 21.090 -1.771 -1.895 1.00 0.00 H new ATOM 0 HG13 ILE A 28 22.198 -2.852 -2.716 1.00 0.00 H new ATOM 0 HG21 ILE A 28 20.787 -3.904 -5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 28 19.076 -4.265 -4.754 1.00 0.00 H new ATOM 0 HG23 ILE A 28 19.579 -2.598 -5.120 1.00 0.00 H new ATOM 0 HD11 ILE A 28 22.295 -0.597 -3.683 1.00 0.00 H new ATOM 0 HD12 ILE A 28 21.679 -1.763 -4.879 1.00 0.00 H new ATOM 0 HD13 ILE A 28 20.554 -0.665 -4.045 1.00 0.00 H new ATOM 395 N GLY A 29 19.413 -3.782 -0.361 1.00 0.00 N ATOM 396 CA GLY A 29 19.586 -3.832 1.115 1.00 0.00 C ATOM 397 C GLY A 29 21.053 -3.844 1.539 1.00 0.00 C ATOM 398 O GLY A 29 21.898 -4.399 0.862 1.00 0.00 O ATOM 0 H GLY A 29 19.663 -4.639 -0.854 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.090 -2.971 1.564 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.093 -4.723 1.504 1.00 0.00 H new ATOM 402 N ALA A 30 21.294 -3.214 2.661 1.00 0.00 N ATOM 403 CA ALA A 30 22.674 -3.127 3.235 1.00 0.00 C ATOM 404 C ALA A 30 22.887 -4.428 4.019 1.00 0.00 C ATOM 405 O ALA A 30 23.904 -5.084 3.893 1.00 0.00 O ATOM 406 CB ALA A 30 22.755 -1.910 4.168 1.00 0.00 C ATOM 0 H ALA A 30 20.577 -2.746 3.216 1.00 0.00 H new ATOM 0 HA ALA A 30 23.437 -3.008 2.466 1.00 0.00 H new ATOM 0 HB1 ALA A 30 23.758 -1.841 4.590 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.535 -1.004 3.604 1.00 0.00 H new ATOM 0 HB3 ALA A 30 22.029 -2.020 4.974 1.00 0.00 H new ATOM 412 N HIS A 31 21.886 -4.742 4.805 1.00 0.00 N ATOM 413 CA HIS A 31 21.887 -5.976 5.655 1.00 0.00 C ATOM 414 C HIS A 31 21.126 -7.024 4.826 1.00 0.00 C ATOM 415 O HIS A 31 20.182 -7.648 5.272 1.00 0.00 O ATOM 416 CB HIS A 31 21.167 -5.645 6.978 1.00 0.00 C ATOM 417 CG HIS A 31 21.242 -6.839 7.936 1.00 0.00 C ATOM 418 ND1 HIS A 31 20.222 -7.419 8.474 1.00 0.00 N ATOM 419 CD2 HIS A 31 22.334 -7.538 8.429 1.00 0.00 C ATOM 420 CE1 HIS A 31 20.620 -8.392 9.233 1.00 0.00 C ATOM 421 NE2 HIS A 31 21.927 -8.499 9.236 1.00 0.00 N ATOM 0 H HIS A 31 21.042 -4.176 4.895 1.00 0.00 H new ATOM 0 HA HIS A 31 22.880 -6.344 5.911 1.00 0.00 H new ATOM 0 HB2 HIS A 31 21.624 -4.770 7.440 1.00 0.00 H new ATOM 0 HB3 HIS A 31 20.125 -5.393 6.780 1.00 0.00 H new ATOM 0 HD2 HIS A 31 23.365 -7.327 8.188 1.00 0.00 H new ATOM 0 HE1 HIS A 31 19.957 -9.035 9.793 1.00 0.00 H new ATOM 0 HE2 HIS A 31 22.499 -9.172 9.746 1.00 0.00 H new HETATM 429 N CGU A 32 21.600 -7.162 3.616 1.00 0.00 N HETATM 430 CA CGU A 32 21.033 -8.107 2.621 1.00 0.00 C HETATM 431 C CGU A 32 22.046 -9.217 2.331 1.00 0.00 C HETATM 432 O CGU A 32 22.624 -9.806 3.224 1.00 0.00 O HETATM 433 CB CGU A 32 20.693 -7.227 1.400 1.00 0.00 C HETATM 434 CG CGU A 32 19.653 -7.889 0.456 1.00 0.00 C HETATM 435 CD1 CGU A 32 18.249 -7.402 0.894 1.00 0.00 C HETATM 436 CD2 CGU A 32 20.172 -7.648 -0.981 1.00 0.00 C HETATM 437 OE11 CGU A 32 17.627 -6.718 0.099 1.00 0.00 O HETATM 438 OE21 CGU A 32 20.741 -8.579 -1.530 1.00 0.00 O HETATM 0 HG CGU A 32 19.533 -8.971 0.502 1.00 0.00 H new HETATM 0 HB3 CGU A 32 20.306 -6.268 1.745 1.00 0.00 H new HETATM 0 HB2 CGU A 32 21.605 -7.020 0.841 1.00 0.00 H new HETATM 0 HA CGU A 32 20.138 -8.630 2.959 1.00 0.00 H new ATOM 444 N ASP A 33 22.209 -9.447 1.062 1.00 0.00 N ATOM 445 CA ASP A 33 23.139 -10.478 0.529 1.00 0.00 C ATOM 446 C ASP A 33 23.521 -10.063 -0.900 1.00 0.00 C ATOM 447 O ASP A 33 23.347 -10.798 -1.853 1.00 0.00 O ATOM 448 CB ASP A 33 22.412 -11.846 0.559 1.00 0.00 C ATOM 449 CG ASP A 33 23.456 -12.959 0.733 1.00 0.00 C ATOM 450 OD1 ASP A 33 24.011 -13.353 -0.282 1.00 0.00 O ATOM 451 OD2 ASP A 33 23.642 -13.353 1.874 1.00 0.00 O ATOM 0 H ASP A 33 21.709 -8.935 0.336 1.00 0.00 H new ATOM 0 HA ASP A 33 24.049 -10.565 1.123 1.00 0.00 H new ATOM 0 HB2 ASP A 33 21.692 -11.873 1.377 1.00 0.00 H new ATOM 0 HB3 ASP A 33 21.851 -11.996 -0.364 1.00 0.00 H new ATOM 456 N VAL A 34 24.039 -8.865 -0.989 1.00 0.00 N ATOM 457 CA VAL A 34 24.467 -8.302 -2.308 1.00 0.00 C ATOM 458 C VAL A 34 25.846 -8.874 -2.689 1.00 0.00 C ATOM 459 O VAL A 34 26.700 -8.879 -1.816 1.00 0.00 O ATOM 460 CB VAL A 34 24.526 -6.753 -2.189 1.00 0.00 C ATOM 461 CG1 VAL A 34 24.934 -6.119 -3.545 1.00 0.00 C ATOM 462 CG2 VAL A 34 23.136 -6.221 -1.787 1.00 0.00 C ATOM 463 OXT VAL A 34 25.967 -9.274 -3.835 1.00 0.00 O ATOM 0 H VAL A 34 24.186 -8.244 -0.194 1.00 0.00 H new ATOM 0 HA VAL A 34 23.757 -8.575 -3.088 1.00 0.00 H new ATOM 0 HB VAL A 34 25.266 -6.488 -1.434 1.00 0.00 H new ATOM 0 HG11 VAL A 34 24.970 -5.034 -3.443 1.00 0.00 H new ATOM 0 HG12 VAL A 34 25.916 -6.489 -3.839 1.00 0.00 H new ATOM 0 HG13 VAL A 34 24.202 -6.388 -4.307 1.00 0.00 H new ATOM 0 HG21 VAL A 34 23.173 -5.135 -1.702 1.00 0.00 H new ATOM 0 HG22 VAL A 34 22.406 -6.501 -2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 34 22.846 -6.650 -0.828 1.00 0.00 H new TER 473 VAL A 34