USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 Single : A 1 GLY N :NH3+ -113:sc= 0.0736 (180deg=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 169:sc=-0.00558 (180deg=-0.195) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00828 USER MOD Single : A 24 ASN : amide:sc= 0.226 K(o=0.23,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.863 0.443 11.120 1.00 0.00 N ATOM 2 CA GLY A 1 6.716 0.047 10.253 1.00 0.00 C ATOM 3 C GLY A 1 6.804 0.735 8.886 1.00 0.00 C ATOM 4 O GLY A 1 7.591 1.644 8.692 1.00 0.00 O ATOM 0 H1 GLY A 1 8.475 -0.382 11.284 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.410 1.193 10.651 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.505 0.795 12.031 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.711 -1.035 10.121 1.00 0.00 H new ATOM 0 HA3 GLY A 1 5.778 0.313 10.739 1.00 0.00 H new ATOM 10 N CYS A 2 5.985 0.270 7.975 1.00 0.00 N ATOM 11 CA CYS A 2 5.959 0.845 6.592 1.00 0.00 C ATOM 12 C CYS A 2 5.469 2.313 6.616 1.00 0.00 C ATOM 13 O CYS A 2 4.480 2.593 7.266 1.00 0.00 O ATOM 14 CB CYS A 2 5.022 -0.006 5.735 1.00 0.00 C ATOM 15 SG CYS A 2 4.555 0.614 4.100 1.00 0.00 S ATOM 0 H CYS A 2 5.326 -0.492 8.132 1.00 0.00 H new ATOM 0 HA CYS A 2 6.966 0.836 6.175 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.489 -0.981 5.600 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.106 -0.167 6.304 1.00 0.00 H new ATOM 20 N PRO A 3 6.149 3.207 5.925 1.00 0.00 N ATOM 21 CA PRO A 3 5.753 4.642 5.880 1.00 0.00 C ATOM 22 C PRO A 3 4.372 4.838 5.232 1.00 0.00 C ATOM 23 O PRO A 3 3.961 4.061 4.393 1.00 0.00 O ATOM 24 CB PRO A 3 6.857 5.361 5.096 1.00 0.00 C ATOM 25 CG PRO A 3 7.812 4.266 4.539 1.00 0.00 C ATOM 26 CD PRO A 3 7.369 2.910 5.125 1.00 0.00 C ATOM 0 HA PRO A 3 5.655 5.051 6.886 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.431 5.950 4.284 1.00 0.00 H new ATOM 0 HB3 PRO A 3 7.399 6.053 5.741 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.772 4.243 3.450 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.844 4.483 4.816 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.155 2.191 4.334 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.152 2.476 5.748 1.00 0.00 H new ATOM 34 N ARG A 4 3.707 5.885 5.656 1.00 0.00 N ATOM 35 CA ARG A 4 2.352 6.225 5.134 1.00 0.00 C ATOM 36 C ARG A 4 2.355 6.391 3.606 1.00 0.00 C ATOM 37 O ARG A 4 3.275 6.963 3.051 1.00 0.00 O ATOM 38 CB ARG A 4 1.873 7.541 5.802 1.00 0.00 C ATOM 39 CG ARG A 4 0.449 7.364 6.373 1.00 0.00 C ATOM 40 CD ARG A 4 0.543 6.802 7.802 1.00 0.00 C ATOM 41 NE ARG A 4 -0.831 6.433 8.252 1.00 0.00 N ATOM 42 CZ ARG A 4 -1.054 6.195 9.516 1.00 0.00 C ATOM 43 NH1 ARG A 4 -1.169 7.202 10.336 1.00 0.00 N ATOM 44 NH2 ARG A 4 -1.157 4.958 9.914 1.00 0.00 N ATOM 0 H ARG A 4 4.059 6.533 6.361 1.00 0.00 H new ATOM 0 HA ARG A 4 1.675 5.406 5.374 1.00 0.00 H new ATOM 0 HB2 ARG A 4 2.560 7.823 6.600 1.00 0.00 H new ATOM 0 HB3 ARG A 4 1.882 8.351 5.073 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -0.075 8.320 6.379 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.128 6.689 5.741 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.197 5.930 7.825 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.976 7.543 8.474 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.592 6.367 7.576 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.085 8.157 9.986 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.343 7.035 11.327 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.063 4.197 9.242 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -1.331 4.752 10.898 1.00 0.00 H new ATOM 58 N LEU A 5 1.322 5.883 2.981 1.00 0.00 N ATOM 59 CA LEU A 5 1.188 5.969 1.505 1.00 0.00 C ATOM 60 C LEU A 5 -0.213 5.509 1.079 1.00 0.00 C ATOM 61 O LEU A 5 -0.560 4.350 1.209 1.00 0.00 O ATOM 62 CB LEU A 5 2.275 5.070 0.820 1.00 0.00 C ATOM 63 CG LEU A 5 2.815 5.713 -0.495 1.00 0.00 C ATOM 64 CD1 LEU A 5 1.659 6.081 -1.457 1.00 0.00 C ATOM 65 CD2 LEU A 5 3.656 6.972 -0.179 1.00 0.00 C ATOM 0 H LEU A 5 0.552 5.403 3.448 1.00 0.00 H new ATOM 0 HA LEU A 5 1.332 7.004 1.194 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.102 4.909 1.512 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.850 4.091 0.598 1.00 0.00 H new ATOM 0 HG LEU A 5 3.449 4.975 -0.986 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.068 6.527 -2.364 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.100 5.181 -1.715 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.994 6.794 -0.970 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.024 7.406 -1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.037 7.702 0.342 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.501 6.696 0.452 1.00 0.00 H new ATOM 77 N LEU A 6 -0.975 6.453 0.585 1.00 0.00 N ATOM 78 CA LEU A 6 -2.359 6.182 0.121 1.00 0.00 C ATOM 79 C LEU A 6 -2.322 5.352 -1.172 1.00 0.00 C ATOM 80 O LEU A 6 -2.259 5.888 -2.262 1.00 0.00 O ATOM 81 CB LEU A 6 -3.076 7.540 -0.111 1.00 0.00 C ATOM 82 CG LEU A 6 -3.881 7.938 1.154 1.00 0.00 C ATOM 83 CD1 LEU A 6 -4.162 9.455 1.117 1.00 0.00 C ATOM 84 CD2 LEU A 6 -5.226 7.173 1.178 1.00 0.00 C ATOM 0 H LEU A 6 -0.681 7.425 0.484 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.906 5.610 0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.343 8.313 -0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.744 7.466 -0.969 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.305 7.687 2.045 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.728 9.742 2.003 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.218 10.000 1.097 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.739 9.696 0.224 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.789 7.455 2.068 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.804 7.424 0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.034 6.100 1.195 1.00 0.00 H new ATOM 96 N MET A 7 -2.359 4.057 -0.992 1.00 0.00 N ATOM 97 CA MET A 7 -2.330 3.105 -2.146 1.00 0.00 C ATOM 98 C MET A 7 -3.257 1.927 -1.831 1.00 0.00 C ATOM 99 O MET A 7 -3.151 1.336 -0.772 1.00 0.00 O ATOM 100 CB MET A 7 -0.881 2.602 -2.351 1.00 0.00 C ATOM 101 CG MET A 7 -0.167 3.424 -3.437 1.00 0.00 C ATOM 102 SD MET A 7 1.631 3.239 -3.539 1.00 0.00 S ATOM 103 CE MET A 7 1.944 4.445 -4.851 1.00 0.00 C ATOM 0 H MET A 7 -2.409 3.610 -0.077 1.00 0.00 H new ATOM 0 HA MET A 7 -2.667 3.599 -3.057 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.330 2.674 -1.413 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.893 1.549 -2.634 1.00 0.00 H new ATOM 0 HG2 MET A 7 -0.593 3.155 -4.404 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.393 4.477 -3.271 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.012 4.481 -5.064 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.404 4.152 -5.751 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.605 5.429 -4.529 1.00 0.00 H new ATOM 113 N ARG A 8 -4.129 1.638 -2.766 1.00 0.00 N ATOM 114 CA ARG A 8 -5.102 0.512 -2.607 1.00 0.00 C ATOM 115 C ARG A 8 -4.367 -0.830 -2.684 1.00 0.00 C ATOM 116 O ARG A 8 -3.574 -1.057 -3.577 1.00 0.00 O ATOM 117 CB ARG A 8 -6.155 0.584 -3.726 1.00 0.00 C ATOM 118 CG ARG A 8 -7.122 1.742 -3.434 1.00 0.00 C ATOM 119 CD ARG A 8 -7.886 2.127 -4.708 1.00 0.00 C ATOM 120 NE ARG A 8 -6.977 2.954 -5.557 1.00 0.00 N ATOM 121 CZ ARG A 8 -7.114 4.251 -5.584 1.00 0.00 C ATOM 122 NH1 ARG A 8 -6.665 4.958 -4.583 1.00 0.00 N ATOM 123 NH2 ARG A 8 -7.699 4.799 -6.612 1.00 0.00 N ATOM 0 H ARG A 8 -4.209 2.144 -3.648 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.591 0.596 -1.636 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.669 0.734 -4.690 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.703 -0.356 -3.788 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.825 1.451 -2.653 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.568 2.603 -3.059 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.204 1.234 -5.247 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.788 2.686 -4.458 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.250 2.505 -6.115 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.214 4.495 -3.794 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.765 5.973 -4.590 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.040 4.215 -7.376 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.816 5.811 -6.652 1.00 0.00 H new ATOM 137 N CYS A 9 -4.669 -1.675 -1.735 1.00 0.00 N ATOM 138 CA CYS A 9 -4.038 -3.027 -1.662 1.00 0.00 C ATOM 139 C CYS A 9 -5.027 -4.116 -2.097 1.00 0.00 C ATOM 140 O CYS A 9 -6.172 -3.842 -2.403 1.00 0.00 O ATOM 141 CB CYS A 9 -3.584 -3.268 -0.213 1.00 0.00 C ATOM 142 SG CYS A 9 -4.644 -4.289 0.842 1.00 0.00 S ATOM 0 H CYS A 9 -5.340 -1.482 -0.992 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.183 -3.070 -2.337 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.597 -3.729 -0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.468 -2.297 0.268 1.00 0.00 H new ATOM 147 N LYS A 10 -4.529 -5.327 -2.105 1.00 0.00 N ATOM 148 CA LYS A 10 -5.317 -6.524 -2.491 1.00 0.00 C ATOM 149 C LYS A 10 -5.019 -7.660 -1.497 1.00 0.00 C ATOM 150 O LYS A 10 -5.698 -8.669 -1.477 1.00 0.00 O ATOM 151 CB LYS A 10 -4.937 -6.956 -3.932 1.00 0.00 C ATOM 152 CG LYS A 10 -4.876 -5.714 -4.851 1.00 0.00 C ATOM 153 CD LYS A 10 -4.731 -6.143 -6.322 1.00 0.00 C ATOM 154 CE LYS A 10 -4.900 -4.904 -7.221 1.00 0.00 C ATOM 155 NZ LYS A 10 -3.800 -3.928 -6.968 1.00 0.00 N ATOM 0 H LYS A 10 -3.565 -5.536 -1.847 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.382 -6.293 -2.466 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.973 -7.464 -3.927 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.670 -7.667 -4.314 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.779 -5.117 -4.727 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.035 -5.083 -4.565 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.755 -6.599 -6.487 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.480 -6.895 -6.571 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.896 -5.203 -8.269 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.864 -4.434 -7.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.815 -3.190 -7.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.932 -3.491 -6.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.885 -4.422 -6.993 1.00 0.00 H new ATOM 169 N GLN A 11 -4.000 -7.438 -0.704 1.00 0.00 N ATOM 170 CA GLN A 11 -3.537 -8.407 0.337 1.00 0.00 C ATOM 171 C GLN A 11 -2.765 -7.598 1.396 1.00 0.00 C ATOM 172 O GLN A 11 -2.431 -6.450 1.167 1.00 0.00 O ATOM 173 CB GLN A 11 -2.605 -9.461 -0.313 1.00 0.00 C ATOM 174 CG GLN A 11 -3.432 -10.646 -0.854 1.00 0.00 C ATOM 175 CD GLN A 11 -2.514 -11.860 -1.035 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.279 -12.621 -0.117 1.00 0.00 O ATOM 177 NE2 GLN A 11 -1.976 -12.076 -2.204 1.00 0.00 N ATOM 0 H GLN A 11 -3.445 -6.583 -0.739 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.379 -8.930 0.791 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.038 -9.004 -1.124 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.882 -9.818 0.420 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.240 -10.886 -0.163 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.894 -10.379 -1.805 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.169 -11.442 -2.979 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.363 -12.879 -2.343 1.00 0.00 H new ATOM 186 N ASP A 12 -2.501 -8.205 2.527 1.00 0.00 N ATOM 187 CA ASP A 12 -1.758 -7.502 3.612 1.00 0.00 C ATOM 188 C ASP A 12 -0.433 -6.907 3.091 1.00 0.00 C ATOM 189 O ASP A 12 -0.290 -5.704 2.979 1.00 0.00 O ATOM 190 CB ASP A 12 -1.488 -8.514 4.746 1.00 0.00 C ATOM 191 CG ASP A 12 -0.700 -7.805 5.860 1.00 0.00 C ATOM 192 OD1 ASP A 12 -1.349 -7.070 6.585 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.498 -8.035 5.915 1.00 0.00 O ATOM 0 H ASP A 12 -2.771 -9.164 2.744 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.358 -6.671 3.983 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.428 -8.904 5.137 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.923 -9.366 4.366 1.00 0.00 H new ATOM 198 N SER A 13 0.492 -7.782 2.785 1.00 0.00 N ATOM 199 CA SER A 13 1.823 -7.378 2.267 1.00 0.00 C ATOM 200 C SER A 13 1.801 -7.023 0.764 1.00 0.00 C ATOM 201 O SER A 13 2.833 -6.995 0.121 1.00 0.00 O ATOM 202 CB SER A 13 2.806 -8.535 2.543 1.00 0.00 C ATOM 203 OG SER A 13 2.255 -9.651 1.856 1.00 0.00 O ATOM 0 H SER A 13 0.369 -8.790 2.878 1.00 0.00 H new ATOM 0 HA SER A 13 2.138 -6.468 2.778 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.806 -8.300 2.178 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.895 -8.732 3.611 1.00 0.00 H new ATOM 0 HG SER A 13 2.832 -10.432 1.985 1.00 0.00 H new ATOM 209 N ASP A 14 0.620 -6.765 0.255 1.00 0.00 N ATOM 210 CA ASP A 14 0.433 -6.404 -1.190 1.00 0.00 C ATOM 211 C ASP A 14 1.327 -5.221 -1.595 1.00 0.00 C ATOM 212 O ASP A 14 1.870 -5.190 -2.682 1.00 0.00 O ATOM 213 CB ASP A 14 -1.039 -6.051 -1.390 1.00 0.00 C ATOM 214 CG ASP A 14 -1.347 -5.666 -2.846 1.00 0.00 C ATOM 215 OD1 ASP A 14 -1.644 -6.582 -3.595 1.00 0.00 O ATOM 216 OD2 ASP A 14 -1.272 -4.481 -3.127 1.00 0.00 O ATOM 0 H ASP A 14 -0.246 -6.790 0.794 1.00 0.00 H new ATOM 0 HA ASP A 14 0.719 -7.247 -1.820 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.658 -6.901 -1.101 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.306 -5.224 -0.732 1.00 0.00 H new ATOM 221 N CYS A 15 1.436 -4.286 -0.686 1.00 0.00 N ATOM 222 CA CYS A 15 2.260 -3.065 -0.904 1.00 0.00 C ATOM 223 C CYS A 15 3.753 -3.367 -0.677 1.00 0.00 C ATOM 224 O CYS A 15 4.142 -4.518 -0.616 1.00 0.00 O ATOM 225 CB CYS A 15 1.710 -2.015 0.064 1.00 0.00 C ATOM 226 SG CYS A 15 -0.083 -1.761 0.012 1.00 0.00 S ATOM 0 H CYS A 15 0.974 -4.322 0.223 1.00 0.00 H new ATOM 0 HA CYS A 15 2.197 -2.700 -1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.989 -2.301 1.078 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.199 -1.064 -0.144 1.00 0.00 H new ATOM 231 N LEU A 16 4.541 -2.326 -0.564 1.00 0.00 N ATOM 232 CA LEU A 16 6.020 -2.475 -0.342 1.00 0.00 C ATOM 233 C LEU A 16 6.350 -3.463 0.791 1.00 0.00 C ATOM 234 O LEU A 16 5.678 -3.499 1.802 1.00 0.00 O ATOM 235 CB LEU A 16 6.615 -1.081 -0.012 1.00 0.00 C ATOM 236 CG LEU A 16 7.149 -0.405 -1.305 1.00 0.00 C ATOM 237 CD1 LEU A 16 5.970 0.007 -2.214 1.00 0.00 C ATOM 238 CD2 LEU A 16 7.956 0.856 -0.926 1.00 0.00 C ATOM 0 H LEU A 16 4.218 -1.360 -0.617 1.00 0.00 H new ATOM 0 HA LEU A 16 6.459 -2.880 -1.254 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.853 -0.452 0.448 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.422 -1.185 0.713 1.00 0.00 H new ATOM 0 HG LEU A 16 7.786 -1.111 -1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.355 0.480 -3.117 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.393 -0.877 -2.485 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.329 0.710 -1.682 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.332 1.333 -1.831 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.312 1.553 -0.390 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.794 0.574 -0.289 1.00 0.00 H new ATOM 250 N ALA A 17 7.387 -4.237 0.584 1.00 0.00 N ATOM 251 CA ALA A 17 7.822 -5.249 1.602 1.00 0.00 C ATOM 252 C ALA A 17 7.987 -4.626 3.001 1.00 0.00 C ATOM 253 O ALA A 17 8.917 -3.881 3.247 1.00 0.00 O ATOM 254 CB ALA A 17 9.152 -5.863 1.130 1.00 0.00 C ATOM 0 H ALA A 17 7.960 -4.211 -0.259 1.00 0.00 H new ATOM 0 HA ALA A 17 7.053 -6.017 1.689 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.489 -6.603 1.856 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.008 -6.343 0.162 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.903 -5.078 1.037 1.00 0.00 H new ATOM 260 N GLY A 18 7.060 -4.962 3.864 1.00 0.00 N ATOM 261 CA GLY A 18 7.068 -4.447 5.270 1.00 0.00 C ATOM 262 C GLY A 18 5.697 -3.880 5.658 1.00 0.00 C ATOM 263 O GLY A 18 5.369 -3.814 6.827 1.00 0.00 O ATOM 0 H GLY A 18 6.281 -5.585 3.649 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.339 -5.251 5.954 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.828 -3.672 5.372 1.00 0.00 H new ATOM 267 N CYS A 19 4.935 -3.488 4.666 1.00 0.00 N ATOM 268 CA CYS A 19 3.583 -2.917 4.908 1.00 0.00 C ATOM 269 C CYS A 19 2.522 -3.989 5.177 1.00 0.00 C ATOM 270 O CYS A 19 2.679 -5.149 4.849 1.00 0.00 O ATOM 271 CB CYS A 19 3.201 -2.085 3.676 1.00 0.00 C ATOM 272 SG CYS A 19 4.481 -1.037 2.937 1.00 0.00 S ATOM 0 H CYS A 19 5.202 -3.543 3.683 1.00 0.00 H new ATOM 0 HA CYS A 19 3.620 -2.301 5.806 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.843 -2.770 2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.361 -1.446 3.950 1.00 0.00 H new ATOM 277 N VAL A 20 1.468 -3.515 5.784 1.00 0.00 N ATOM 278 CA VAL A 20 0.295 -4.331 6.159 1.00 0.00 C ATOM 279 C VAL A 20 -0.930 -3.568 5.656 1.00 0.00 C ATOM 280 O VAL A 20 -0.838 -2.381 5.419 1.00 0.00 O ATOM 281 CB VAL A 20 0.238 -4.500 7.706 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.418 -5.378 8.177 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.301 -3.121 8.416 1.00 0.00 C ATOM 0 H VAL A 20 1.377 -2.534 6.047 1.00 0.00 H new ATOM 0 HA VAL A 20 0.342 -5.330 5.724 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.705 -4.980 7.965 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.375 -5.494 9.260 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.354 -6.358 7.704 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.359 -4.902 7.900 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.260 -3.265 9.496 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.232 -2.618 8.153 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.544 -2.510 8.099 1.00 0.00 H new ATOM 293 N CYS A 21 -2.036 -4.247 5.503 1.00 0.00 N ATOM 294 CA CYS A 21 -3.275 -3.572 5.015 1.00 0.00 C ATOM 295 C CYS A 21 -4.400 -3.686 6.058 1.00 0.00 C ATOM 296 O CYS A 21 -5.191 -4.610 6.026 1.00 0.00 O ATOM 297 CB CYS A 21 -3.670 -4.237 3.695 1.00 0.00 C ATOM 298 SG CYS A 21 -4.723 -3.273 2.585 1.00 0.00 S ATOM 0 H CYS A 21 -2.135 -5.244 5.696 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.098 -2.508 4.858 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.758 -4.497 3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.182 -5.171 3.924 1.00 0.00 H new ATOM 303 N GLY A 22 -4.433 -2.739 6.964 1.00 0.00 N ATOM 304 CA GLY A 22 -5.471 -2.726 8.033 1.00 0.00 C ATOM 305 C GLY A 22 -6.914 -2.648 7.484 1.00 0.00 C ATOM 306 O GLY A 22 -7.104 -2.537 6.288 1.00 0.00 O ATOM 0 H GLY A 22 -3.772 -1.963 7.005 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.369 -3.626 8.640 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.294 -1.876 8.691 1.00 0.00 H new ATOM 310 N PRO A 23 -7.891 -2.706 8.372 1.00 0.00 N ATOM 311 CA PRO A 23 -9.326 -2.546 8.007 1.00 0.00 C ATOM 312 C PRO A 23 -9.551 -1.183 7.334 1.00 0.00 C ATOM 313 O PRO A 23 -9.896 -0.197 7.959 1.00 0.00 O ATOM 314 CB PRO A 23 -10.112 -2.706 9.325 1.00 0.00 C ATOM 315 CG PRO A 23 -9.072 -2.906 10.461 1.00 0.00 C ATOM 316 CD PRO A 23 -7.671 -2.940 9.821 1.00 0.00 C ATOM 0 HA PRO A 23 -9.663 -3.287 7.282 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.725 -1.825 9.516 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.788 -3.559 9.268 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.140 -2.096 11.187 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.268 -3.834 10.999 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.025 -2.173 10.249 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -7.184 -3.900 9.994 1.00 0.00 H new ATOM 324 N ASN A 24 -9.330 -1.208 6.049 1.00 0.00 N ATOM 325 CA ASN A 24 -9.475 -0.015 5.169 1.00 0.00 C ATOM 326 C ASN A 24 -9.127 -0.409 3.720 1.00 0.00 C ATOM 327 O ASN A 24 -9.592 0.210 2.783 1.00 0.00 O ATOM 328 CB ASN A 24 -8.519 1.115 5.651 1.00 0.00 C ATOM 329 CG ASN A 24 -7.179 0.513 6.099 1.00 0.00 C ATOM 330 OD1 ASN A 24 -6.398 0.069 5.285 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.873 0.475 7.367 1.00 0.00 N ATOM 0 H ASN A 24 -9.041 -2.050 5.551 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.502 0.347 5.212 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.354 1.831 4.846 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.976 1.662 6.476 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.984 0.074 7.665 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.523 0.846 8.060 1.00 0.00 H new ATOM 338 N GLY A 25 -8.313 -1.429 3.589 1.00 0.00 N ATOM 339 CA GLY A 25 -7.884 -1.932 2.257 1.00 0.00 C ATOM 340 C GLY A 25 -6.805 -1.054 1.608 1.00 0.00 C ATOM 341 O GLY A 25 -6.594 -1.101 0.413 1.00 0.00 O ATOM 0 H GLY A 25 -7.920 -1.944 4.377 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.504 -2.948 2.363 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.750 -1.983 1.597 1.00 0.00 H new ATOM 345 N PHE A 26 -6.149 -0.284 2.434 1.00 0.00 N ATOM 346 CA PHE A 26 -5.064 0.639 2.000 1.00 0.00 C ATOM 347 C PHE A 26 -3.827 0.296 2.829 1.00 0.00 C ATOM 348 O PHE A 26 -3.950 -0.108 3.971 1.00 0.00 O ATOM 349 CB PHE A 26 -5.487 2.080 2.281 1.00 0.00 C ATOM 350 CG PHE A 26 -6.211 2.696 1.077 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.537 2.392 0.825 1.00 0.00 C ATOM 352 CD2 PHE A 26 -5.549 3.569 0.233 1.00 0.00 C ATOM 353 CE1 PHE A 26 -8.190 2.954 -0.251 1.00 0.00 C ATOM 354 CE2 PHE A 26 -6.201 4.132 -0.843 1.00 0.00 C ATOM 355 CZ PHE A 26 -7.522 3.826 -1.085 1.00 0.00 C ATOM 0 H PHE A 26 -6.332 -0.258 3.437 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.859 0.536 0.934 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.141 2.105 3.153 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.609 2.678 2.524 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.064 1.710 1.476 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.513 3.811 0.418 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -9.225 2.711 -0.441 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -5.676 4.813 -1.496 1.00 0.00 H new ATOM 0 HZ PHE A 26 -8.034 4.268 -1.927 1.00 0.00 H new ATOM 365 N CYS A 27 -2.670 0.461 2.237 1.00 0.00 N ATOM 366 CA CYS A 27 -1.419 0.149 2.987 1.00 0.00 C ATOM 367 C CYS A 27 -1.336 1.074 4.213 1.00 0.00 C ATOM 368 O CYS A 27 -1.597 2.260 4.139 1.00 0.00 O ATOM 369 CB CYS A 27 -0.193 0.392 2.112 1.00 0.00 C ATOM 370 SG CYS A 27 -0.347 0.217 0.318 1.00 0.00 S ATOM 0 H CYS A 27 -2.540 0.793 1.281 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.439 -0.898 3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.161 1.403 2.315 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.589 -0.292 2.443 1.00 0.00 H new ATOM 375 N GLY A 28 -0.966 0.457 5.296 1.00 0.00 N ATOM 376 CA GLY A 28 -0.815 1.136 6.614 1.00 0.00 C ATOM 377 C GLY A 28 -1.343 0.190 7.710 1.00 0.00 C ATOM 378 O GLY A 28 -0.756 0.226 8.779 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.299 -0.516 7.422 1.00 0.00 O ATOM 0 H GLY A 28 -0.751 -0.540 5.323 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.231 1.382 6.797 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.369 2.074 6.623 1.00 0.00 H new TER 383 GLY A 28