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 Set 1.1: A 11 GLN : amide:sc= 0.678 X(o=1.3,f=1.2) USER MOD Set 1.2: A 13 SER OG : rot -150:sc= 0.616 USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.0656 (180deg=0) USER MOD Single : A 7 MET CE :methyl 168:sc=-0.00246 (180deg=-0.184) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.435 K(o=0.44,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.473 0.794 -6.404 1.00 0.00 N ATOM 2 CA GLY A 1 -10.164 1.463 -6.213 1.00 0.00 C ATOM 3 C GLY A 1 -9.537 1.145 -4.860 1.00 0.00 C ATOM 4 O GLY A 1 -10.138 0.471 -4.022 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.415 0.143 -7.213 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.718 0.260 -5.546 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.205 1.510 -6.587 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.483 1.155 -7.007 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.294 2.541 -6.305 1.00 0.00 H new ATOM 10 N CYS A 2 -8.314 1.635 -4.626 1.00 0.00 N ATOM 11 CA CYS A 2 -7.549 1.403 -3.386 1.00 0.00 C ATOM 12 C CYS A 2 -8.260 1.980 -2.137 1.00 0.00 C ATOM 13 O CYS A 2 -8.613 3.169 -2.156 1.00 0.00 O ATOM 14 CB CYS A 2 -6.152 2.021 -3.551 1.00 0.00 C ATOM 15 SG CYS A 2 -5.017 1.725 -2.167 1.00 0.00 S ATOM 0 H CYS A 2 -7.816 2.214 -5.302 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.470 0.328 -3.223 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.702 1.627 -4.462 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.261 3.097 -3.689 1.00 0.00 H new ATOM 20 N PRO A 3 -8.471 1.198 -1.052 1.00 0.00 N ATOM 21 CA PRO A 3 -9.030 1.704 0.202 1.00 0.00 C ATOM 22 C PRO A 3 -8.138 2.777 0.841 1.00 0.00 C ATOM 23 O PRO A 3 -6.925 2.795 0.634 1.00 0.00 O ATOM 24 CB PRO A 3 -9.187 0.490 1.128 1.00 0.00 C ATOM 25 CG PRO A 3 -9.224 -0.693 0.164 1.00 0.00 C ATOM 26 CD PRO A 3 -8.277 -0.243 -0.944 1.00 0.00 C ATOM 0 HA PRO A 3 -9.988 2.191 0.021 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.356 0.410 1.829 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.100 0.553 1.721 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.886 -1.614 0.638 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.230 -0.879 -0.212 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.242 -0.484 -0.699 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.507 -0.743 -1.885 1.00 0.00 H new ATOM 34 N ARG A 4 -8.738 3.653 1.655 1.00 0.00 N ATOM 35 CA ARG A 4 -8.059 4.801 2.283 1.00 0.00 C ATOM 36 C ARG A 4 -7.264 4.442 3.559 1.00 0.00 C ATOM 37 O ARG A 4 -6.903 5.318 4.349 1.00 0.00 O ATOM 38 CB ARG A 4 -9.084 5.926 2.536 1.00 0.00 C ATOM 39 CG ARG A 4 -9.853 6.393 1.285 1.00 0.00 C ATOM 40 CD ARG A 4 -8.935 6.861 0.146 1.00 0.00 C ATOM 41 NE ARG A 4 -9.706 7.553 -0.905 1.00 0.00 N ATOM 42 CZ ARG A 4 -10.195 7.041 -2.030 1.00 0.00 C ATOM 43 NH1 ARG A 4 -10.008 5.786 -2.389 1.00 0.00 N ATOM 44 NH2 ARG A 4 -10.897 7.812 -2.833 1.00 0.00 N ATOM 0 H ARG A 4 -9.725 3.586 1.902 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.300 5.151 1.583 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.803 5.583 3.280 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.564 6.782 2.966 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.478 5.576 0.926 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.522 7.208 1.562 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.171 7.530 0.542 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.416 6.004 -0.283 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.886 8.545 -0.749 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.467 5.160 -1.793 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.405 5.441 -3.263 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.060 8.789 -2.589 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.278 7.433 -3.700 1.00 0.00 H new ATOM 58 N ILE A 5 -6.996 3.153 3.778 1.00 0.00 N ATOM 59 CA ILE A 5 -6.213 2.615 4.906 1.00 0.00 C ATOM 60 C ILE A 5 -4.715 2.738 4.572 1.00 0.00 C ATOM 61 O ILE A 5 -4.271 2.268 3.519 1.00 0.00 O ATOM 62 CB ILE A 5 -6.636 1.147 5.201 1.00 0.00 C ATOM 63 CG1 ILE A 5 -8.014 1.029 5.901 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.616 0.429 6.108 1.00 0.00 C ATOM 65 CD1 ILE A 5 -9.229 1.506 5.094 1.00 0.00 C ATOM 0 H ILE A 5 -7.330 2.421 3.152 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.408 3.186 5.814 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.687 0.682 4.217 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.172 -0.015 6.172 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.976 1.598 6.830 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.948 -0.593 6.290 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.642 0.413 5.619 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.536 0.959 7.057 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.134 1.374 5.687 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -9.109 2.560 4.845 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.308 0.923 4.177 1.00 0.00 H new ATOM 77 N LEU A 6 -3.929 3.347 5.469 1.00 0.00 N ATOM 78 CA LEU A 6 -2.469 3.425 5.348 1.00 0.00 C ATOM 79 C LEU A 6 -1.835 2.066 5.697 1.00 0.00 C ATOM 80 O LEU A 6 -2.224 1.427 6.678 1.00 0.00 O ATOM 81 CB LEU A 6 -1.947 4.567 6.244 1.00 0.00 C ATOM 82 CG LEU A 6 -0.445 4.888 6.077 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.122 5.410 4.667 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.026 5.939 7.114 1.00 0.00 C ATOM 0 H LEU A 6 -4.292 3.803 6.306 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.186 3.651 4.320 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.522 5.468 6.032 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.135 4.307 7.286 1.00 0.00 H new ATOM 0 HG LEU A 6 0.110 3.962 6.228 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.944 5.623 4.593 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.393 4.655 3.929 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.688 6.322 4.478 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.034 6.165 6.995 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.609 6.848 6.967 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.204 5.552 8.117 1.00 0.00 H new ATOM 96 N MET A 7 -0.855 1.628 4.900 1.00 0.00 N ATOM 97 CA MET A 7 -0.261 0.285 4.978 1.00 0.00 C ATOM 98 C MET A 7 1.167 0.304 4.422 1.00 0.00 C ATOM 99 O MET A 7 1.387 0.868 3.351 1.00 0.00 O ATOM 100 CB MET A 7 -1.156 -0.684 4.177 1.00 0.00 C ATOM 101 CG MET A 7 -0.757 -2.159 4.311 1.00 0.00 C ATOM 102 SD MET A 7 -0.930 -2.876 5.967 1.00 0.00 S ATOM 103 CE MET A 7 -2.737 -2.861 6.119 1.00 0.00 C ATOM 0 H MET A 7 -0.443 2.206 4.168 1.00 0.00 H new ATOM 0 HA MET A 7 -0.203 -0.045 6.015 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.188 -0.566 4.508 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.125 -0.404 3.124 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.361 -2.744 3.618 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.281 -2.265 3.996 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.035 -3.458 6.981 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.083 -1.836 6.251 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.182 -3.280 5.216 1.00 0.00 H new ATOM 113 N ARG A 8 2.132 -0.300 5.124 1.00 0.00 N ATOM 114 CA ARG A 8 3.519 -0.451 4.648 1.00 0.00 C ATOM 115 C ARG A 8 3.650 -1.574 3.607 1.00 0.00 C ATOM 116 O ARG A 8 2.879 -2.537 3.612 1.00 0.00 O ATOM 117 CB ARG A 8 4.466 -0.724 5.832 1.00 0.00 C ATOM 118 CG ARG A 8 4.896 0.533 6.606 1.00 0.00 C ATOM 119 CD ARG A 8 5.800 1.434 5.753 1.00 0.00 C ATOM 120 NE ARG A 8 6.504 2.442 6.564 1.00 0.00 N ATOM 121 CZ ARG A 8 7.329 3.369 6.090 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.580 3.472 4.801 1.00 0.00 N ATOM 123 NH2 ARG A 8 7.913 4.213 6.913 1.00 0.00 N ATOM 0 H ARG A 8 1.975 -0.703 6.048 1.00 0.00 H new ATOM 0 HA ARG A 8 3.799 0.486 4.166 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.976 -1.411 6.522 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.357 -1.229 5.459 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.013 1.091 6.917 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.424 0.240 7.514 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.530 0.819 5.226 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.199 1.935 4.994 1.00 0.00 H new ATOM 0 HE ARG A 8 6.345 2.427 7.571 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.137 2.831 4.142 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.217 4.192 4.462 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.732 4.156 7.915 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.546 4.925 6.549 1.00 0.00 H new ATOM 137 N CYS A 9 4.665 -1.477 2.743 1.00 0.00 N ATOM 138 CA CYS A 9 4.914 -2.428 1.649 1.00 0.00 C ATOM 139 C CYS A 9 6.366 -2.430 1.142 1.00 0.00 C ATOM 140 O CYS A 9 7.108 -1.455 1.283 1.00 0.00 O ATOM 141 CB CYS A 9 3.954 -2.102 0.495 1.00 0.00 C ATOM 142 SG CYS A 9 4.167 -0.449 -0.216 1.00 0.00 S ATOM 0 H CYS A 9 5.350 -0.723 2.783 1.00 0.00 H new ATOM 0 HA CYS A 9 4.739 -3.429 2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.089 -2.843 -0.293 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.929 -2.200 0.853 1.00 0.00 H new ATOM 147 N LYS A 10 6.749 -3.546 0.518 1.00 0.00 N ATOM 148 CA LYS A 10 7.986 -3.728 -0.258 1.00 0.00 C ATOM 149 C LYS A 10 7.673 -3.941 -1.757 1.00 0.00 C ATOM 150 O LYS A 10 8.502 -3.625 -2.615 1.00 0.00 O ATOM 151 CB LYS A 10 8.760 -4.935 0.307 1.00 0.00 C ATOM 152 CG LYS A 10 9.260 -4.698 1.741 1.00 0.00 C ATOM 153 CD LYS A 10 10.062 -5.910 2.243 1.00 0.00 C ATOM 154 CE LYS A 10 10.531 -5.745 3.697 1.00 0.00 C ATOM 155 NZ LYS A 10 11.584 -4.704 3.846 1.00 0.00 N ATOM 0 H LYS A 10 6.179 -4.392 0.539 1.00 0.00 H new ATOM 0 HA LYS A 10 8.596 -2.829 -0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.116 -5.814 0.291 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.611 -5.151 -0.339 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.884 -3.805 1.771 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.412 -4.517 2.402 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.447 -6.807 2.163 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.929 -6.059 1.600 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.677 -5.484 4.323 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.914 -6.698 4.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.864 -4.634 4.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.412 -4.963 3.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.213 -3.787 3.525 1.00 0.00 H new ATOM 169 N GLN A 11 6.470 -4.429 -2.072 1.00 0.00 N ATOM 170 CA GLN A 11 5.927 -4.619 -3.420 1.00 0.00 C ATOM 171 C GLN A 11 4.391 -4.512 -3.400 1.00 0.00 C ATOM 172 O GLN A 11 3.765 -4.554 -2.342 1.00 0.00 O ATOM 173 CB GLN A 11 6.413 -5.964 -4.001 1.00 0.00 C ATOM 174 CG GLN A 11 5.994 -7.200 -3.183 1.00 0.00 C ATOM 175 CD GLN A 11 6.609 -8.482 -3.749 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.754 -8.825 -3.473 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.905 -9.236 -4.571 1.00 0.00 N ATOM 0 H GLN A 11 5.810 -4.719 -1.350 1.00 0.00 H new ATOM 0 HA GLN A 11 6.294 -3.828 -4.074 1.00 0.00 H new ATOM 0 HB2 GLN A 11 6.028 -6.068 -5.016 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.500 -5.943 -4.073 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.304 -7.073 -2.146 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.907 -7.286 -3.182 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.951 -8.971 -4.815 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.315 -10.084 -4.962 1.00 0.00 H new ATOM 186 N ASP A 12 3.767 -4.385 -4.576 1.00 0.00 N ATOM 187 CA ASP A 12 2.311 -4.195 -4.732 1.00 0.00 C ATOM 188 C ASP A 12 1.489 -5.370 -4.166 1.00 0.00 C ATOM 189 O ASP A 12 0.338 -5.202 -3.769 1.00 0.00 O ATOM 190 CB ASP A 12 1.987 -4.032 -6.228 1.00 0.00 C ATOM 191 CG ASP A 12 2.896 -3.024 -6.949 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.728 -1.801 -6.744 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.786 -3.467 -7.714 1.00 0.00 O ATOM 0 H ASP A 12 4.264 -4.411 -5.466 1.00 0.00 H new ATOM 0 HA ASP A 12 2.036 -3.305 -4.166 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.074 -5.002 -6.718 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.950 -3.714 -6.334 1.00 0.00 H new ATOM 198 N SER A 13 2.095 -6.557 -4.099 1.00 0.00 N ATOM 199 CA SER A 13 1.520 -7.779 -3.517 1.00 0.00 C ATOM 200 C SER A 13 1.281 -7.685 -1.994 1.00 0.00 C ATOM 201 O SER A 13 0.512 -8.478 -1.444 1.00 0.00 O ATOM 202 CB SER A 13 2.453 -8.973 -3.791 1.00 0.00 C ATOM 203 OG SER A 13 3.022 -8.947 -5.098 1.00 0.00 O ATOM 0 H SER A 13 3.037 -6.703 -4.462 1.00 0.00 H new ATOM 0 HA SER A 13 0.549 -7.913 -3.993 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.254 -8.978 -3.052 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.895 -9.900 -3.662 1.00 0.00 H new ATOM 0 HG SER A 13 3.187 -9.864 -5.401 1.00 0.00 H new ATOM 209 N ASP A 14 1.916 -6.727 -1.302 1.00 0.00 N ATOM 210 CA ASP A 14 1.670 -6.441 0.121 1.00 0.00 C ATOM 211 C ASP A 14 0.422 -5.559 0.333 1.00 0.00 C ATOM 212 O ASP A 14 -0.119 -5.501 1.439 1.00 0.00 O ATOM 213 CB ASP A 14 2.884 -5.721 0.730 1.00 0.00 C ATOM 214 CG ASP A 14 4.204 -6.497 0.617 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.254 -7.680 1.038 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.204 -5.892 0.164 1.00 0.00 O ATOM 0 H ASP A 14 2.623 -6.122 -1.719 1.00 0.00 H new ATOM 0 HA ASP A 14 1.502 -7.400 0.612 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.002 -4.755 0.240 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.683 -5.522 1.783 1.00 0.00 H new ATOM 221 N CYS A 15 -0.025 -4.860 -0.717 1.00 0.00 N ATOM 222 CA CYS A 15 -1.103 -3.871 -0.668 1.00 0.00 C ATOM 223 C CYS A 15 -2.506 -4.468 -0.888 1.00 0.00 C ATOM 224 O CYS A 15 -2.665 -5.614 -1.327 1.00 0.00 O ATOM 225 CB CYS A 15 -0.784 -2.752 -1.675 1.00 0.00 C ATOM 226 SG CYS A 15 0.748 -1.851 -1.327 1.00 0.00 S ATOM 0 H CYS A 15 0.367 -4.972 -1.652 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.143 -3.463 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.718 -3.185 -2.673 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.613 -2.044 -1.689 1.00 0.00 H new ATOM 231 N LEU A 16 -3.537 -3.673 -0.567 1.00 0.00 N ATOM 232 CA LEU A 16 -4.952 -4.041 -0.720 1.00 0.00 C ATOM 233 C LEU A 16 -5.384 -4.016 -2.204 1.00 0.00 C ATOM 234 O LEU A 16 -4.603 -3.666 -3.094 1.00 0.00 O ATOM 235 CB LEU A 16 -5.833 -3.125 0.166 1.00 0.00 C ATOM 236 CG LEU A 16 -5.375 -2.929 1.629 1.00 0.00 C ATOM 237 CD1 LEU A 16 -6.361 -2.014 2.368 1.00 0.00 C ATOM 238 CD2 LEU A 16 -5.236 -4.258 2.385 1.00 0.00 C ATOM 0 H LEU A 16 -3.407 -2.736 -0.186 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.089 -5.068 -0.380 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.889 -2.145 -0.308 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.844 -3.532 0.177 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.388 -2.468 1.597 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.031 -1.881 3.398 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.400 -1.045 1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.353 -2.466 2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.912 -4.063 3.407 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.198 -4.770 2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.499 -4.886 1.884 1.00 0.00 H new ATOM 250 N ALA A 17 -6.638 -4.376 -2.485 1.00 0.00 N ATOM 251 CA ALA A 17 -7.179 -4.433 -3.848 1.00 0.00 C ATOM 252 C ALA A 17 -7.127 -3.075 -4.571 1.00 0.00 C ATOM 253 O ALA A 17 -7.509 -2.044 -4.011 1.00 0.00 O ATOM 254 CB ALA A 17 -8.616 -4.938 -3.783 1.00 0.00 C ATOM 0 H ALA A 17 -7.314 -4.639 -1.768 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.555 -5.114 -4.427 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.031 -4.985 -4.790 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.632 -5.932 -3.337 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.214 -4.258 -3.176 1.00 0.00 H new ATOM 260 N GLY A 18 -6.657 -3.077 -5.823 1.00 0.00 N ATOM 261 CA GLY A 18 -6.522 -1.881 -6.669 1.00 0.00 C ATOM 262 C GLY A 18 -5.355 -0.961 -6.286 1.00 0.00 C ATOM 263 O GLY A 18 -5.067 -0.014 -7.018 1.00 0.00 O ATOM 0 H GLY A 18 -6.352 -3.931 -6.290 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.395 -2.196 -7.705 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.449 -1.310 -6.621 1.00 0.00 H new ATOM 267 N CYS A 19 -4.684 -1.217 -5.158 1.00 0.00 N ATOM 268 CA CYS A 19 -3.546 -0.414 -4.683 1.00 0.00 C ATOM 269 C CYS A 19 -2.216 -0.733 -5.389 1.00 0.00 C ATOM 270 O CYS A 19 -2.027 -1.822 -5.938 1.00 0.00 O ATOM 271 CB CYS A 19 -3.352 -0.638 -3.180 1.00 0.00 C ATOM 272 SG CYS A 19 -4.775 -0.294 -2.112 1.00 0.00 S ATOM 0 H CYS A 19 -4.916 -1.995 -4.541 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.796 0.622 -4.913 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.055 -1.676 -3.027 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.520 -0.016 -2.848 1.00 0.00 H new ATOM 277 N VAL A 20 -1.271 0.205 -5.301 1.00 0.00 N ATOM 278 CA VAL A 20 0.147 0.054 -5.673 1.00 0.00 C ATOM 279 C VAL A 20 1.042 0.377 -4.475 1.00 0.00 C ATOM 280 O VAL A 20 0.666 1.167 -3.610 1.00 0.00 O ATOM 281 CB VAL A 20 0.569 0.944 -6.866 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.120 0.469 -8.157 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.302 2.446 -6.668 1.00 0.00 C ATOM 0 H VAL A 20 -1.479 1.140 -4.951 1.00 0.00 H new ATOM 0 HA VAL A 20 0.269 -0.984 -5.982 1.00 0.00 H new ATOM 0 HB VAL A 20 1.651 0.832 -6.939 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.186 1.104 -8.988 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.166 -0.562 -8.364 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.202 0.528 -8.035 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.628 2.993 -7.552 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.765 2.609 -6.514 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.853 2.802 -5.797 1.00 0.00 H new ATOM 293 N CYS A 21 2.241 -0.204 -4.437 1.00 0.00 N ATOM 294 CA CYS A 21 3.285 0.163 -3.480 1.00 0.00 C ATOM 295 C CYS A 21 4.124 1.328 -4.035 1.00 0.00 C ATOM 296 O CYS A 21 4.962 1.143 -4.925 1.00 0.00 O ATOM 297 CB CYS A 21 4.145 -1.064 -3.156 1.00 0.00 C ATOM 298 SG CYS A 21 5.352 -0.766 -1.840 1.00 0.00 S ATOM 0 H CYS A 21 2.518 -0.950 -5.076 1.00 0.00 H new ATOM 0 HA CYS A 21 2.831 0.504 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.494 -1.888 -2.863 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.671 -1.379 -4.057 1.00 0.00 H new ATOM 303 N GLY A 22 3.873 2.539 -3.530 1.00 0.00 N ATOM 304 CA GLY A 22 4.549 3.775 -3.957 1.00 0.00 C ATOM 305 C GLY A 22 6.011 3.893 -3.477 1.00 0.00 C ATOM 306 O GLY A 22 6.427 3.131 -2.597 1.00 0.00 O ATOM 0 H GLY A 22 3.180 2.695 -2.798 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.530 3.829 -5.045 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.986 4.631 -3.585 1.00 0.00 H new ATOM 310 N PRO A 23 6.793 4.854 -4.022 1.00 0.00 N ATOM 311 CA PRO A 23 8.210 5.059 -3.689 1.00 0.00 C ATOM 312 C PRO A 23 8.492 5.336 -2.205 1.00 0.00 C ATOM 313 O PRO A 23 9.577 5.023 -1.718 1.00 0.00 O ATOM 314 CB PRO A 23 8.666 6.253 -4.539 1.00 0.00 C ATOM 315 CG PRO A 23 7.713 6.235 -5.729 1.00 0.00 C ATOM 316 CD PRO A 23 6.407 5.757 -5.102 1.00 0.00 C ATOM 0 HA PRO A 23 8.754 4.138 -3.898 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.597 7.189 -3.985 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.704 6.146 -4.855 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.609 7.222 -6.180 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.057 5.561 -6.513 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.826 6.597 -4.721 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.785 5.245 -5.836 1.00 0.00 H new ATOM 324 N ASN A 24 7.520 5.898 -1.477 1.00 0.00 N ATOM 325 CA ASN A 24 7.593 6.153 -0.031 1.00 0.00 C ATOM 326 C ASN A 24 7.561 4.882 0.852 1.00 0.00 C ATOM 327 O ASN A 24 7.757 4.975 2.068 1.00 0.00 O ATOM 328 CB ASN A 24 6.464 7.129 0.362 1.00 0.00 C ATOM 329 CG ASN A 24 5.040 6.620 0.127 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.803 5.517 -0.350 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.044 7.421 0.460 1.00 0.00 N ATOM 0 H ASN A 24 6.636 6.197 -1.888 1.00 0.00 H new ATOM 0 HA ASN A 24 8.571 6.594 0.162 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.573 7.376 1.418 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.597 8.055 -0.198 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.079 7.121 0.320 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.240 8.340 0.857 1.00 0.00 H new ATOM 338 N GLY A 25 7.298 3.703 0.273 1.00 0.00 N ATOM 339 CA GLY A 25 7.187 2.424 0.990 1.00 0.00 C ATOM 340 C GLY A 25 5.824 2.201 1.655 1.00 0.00 C ATOM 341 O GLY A 25 5.710 1.313 2.503 1.00 0.00 O ATOM 0 H GLY A 25 7.153 3.609 -0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.377 1.609 0.291 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.964 2.378 1.753 1.00 0.00 H new ATOM 345 N PHE A 26 4.810 2.999 1.302 1.00 0.00 N ATOM 346 CA PHE A 26 3.410 2.790 1.679 1.00 0.00 C ATOM 347 C PHE A 26 2.533 2.486 0.450 1.00 0.00 C ATOM 348 O PHE A 26 2.841 2.855 -0.686 1.00 0.00 O ATOM 349 CB PHE A 26 2.854 4.028 2.400 1.00 0.00 C ATOM 350 CG PHE A 26 3.462 4.347 3.752 1.00 0.00 C ATOM 351 CD1 PHE A 26 2.964 3.720 4.911 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.465 5.328 3.867 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.449 4.086 6.179 1.00 0.00 C ATOM 354 CE2 PHE A 26 4.952 5.694 5.136 1.00 0.00 C ATOM 355 CZ PHE A 26 4.439 5.079 6.292 1.00 0.00 C ATOM 0 H PHE A 26 4.946 3.832 0.729 1.00 0.00 H new ATOM 0 HA PHE A 26 3.382 1.931 2.350 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.991 4.893 1.751 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.780 3.894 2.531 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.207 2.955 4.825 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.861 5.800 2.980 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.062 3.605 7.065 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.720 6.448 5.222 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.805 5.369 7.266 1.00 0.00 H new ATOM 365 N CYS A 27 1.396 1.839 0.697 1.00 0.00 N ATOM 366 CA CYS A 27 0.355 1.569 -0.295 1.00 0.00 C ATOM 367 C CYS A 27 -0.501 2.809 -0.613 1.00 0.00 C ATOM 368 O CYS A 27 -0.767 3.641 0.262 1.00 0.00 O ATOM 369 CB CYS A 27 -0.528 0.430 0.222 1.00 0.00 C ATOM 370 SG CYS A 27 0.382 -1.106 0.535 1.00 0.00 S ATOM 0 H CYS A 27 1.166 1.476 1.622 1.00 0.00 H new ATOM 0 HA CYS A 27 0.841 1.285 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.015 0.748 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.317 0.234 -0.504 1.00 0.00 H new ATOM 375 N GLY A 28 -0.973 2.902 -1.861 1.00 0.00 N ATOM 376 CA GLY A 28 -1.896 3.932 -2.361 1.00 0.00 C ATOM 377 C GLY A 28 -2.317 3.709 -3.814 1.00 0.00 C ATOM 378 O GLY A 28 -2.213 2.559 -4.297 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.743 4.695 -4.455 1.00 0.00 O ATOM 0 H GLY A 28 -0.711 2.232 -2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.785 3.951 -1.731 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.422 4.909 -2.273 1.00 0.00 H new TER 383 GLY A 28