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+ -110:sc= 0.0972 (180deg=0) USER MOD Single : A 7 MET CE :methyl -154:sc= -0.0344 (180deg=-0.429) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00266 USER MOD Single : A 24 ASN : amide:sc= -0.278 K(o=-0.28,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.937 0.599 9.162 1.00 0.00 N ATOM 2 CA GLY A 1 8.473 0.805 8.972 1.00 0.00 C ATOM 3 C GLY A 1 8.143 0.962 7.485 1.00 0.00 C ATOM 4 O GLY A 1 9.028 1.071 6.658 1.00 0.00 O ATOM 0 H1 GLY A 1 10.113 -0.379 9.468 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.432 0.775 8.264 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.289 1.257 9.886 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.924 -0.041 9.385 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.150 1.692 9.518 1.00 0.00 H new ATOM 10 N CYS A 2 6.866 0.970 7.192 1.00 0.00 N ATOM 11 CA CYS A 2 6.411 1.118 5.775 1.00 0.00 C ATOM 12 C CYS A 2 6.637 2.567 5.285 1.00 0.00 C ATOM 13 O CYS A 2 6.267 3.488 5.988 1.00 0.00 O ATOM 14 CB CYS A 2 4.922 0.781 5.683 1.00 0.00 C ATOM 15 SG CYS A 2 4.188 0.834 4.030 1.00 0.00 S ATOM 0 H CYS A 2 6.116 0.880 7.877 1.00 0.00 H new ATOM 0 HA CYS A 2 6.987 0.438 5.147 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.772 -0.218 6.092 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.375 1.473 6.323 1.00 0.00 H new ATOM 20 N PRO A 3 7.226 2.748 4.120 1.00 0.00 N ATOM 21 CA PRO A 3 7.370 4.101 3.518 1.00 0.00 C ATOM 22 C PRO A 3 5.995 4.669 3.131 1.00 0.00 C ATOM 23 O PRO A 3 5.166 3.956 2.598 1.00 0.00 O ATOM 24 CB PRO A 3 8.286 3.922 2.304 1.00 0.00 C ATOM 25 CG PRO A 3 8.437 2.391 2.072 1.00 0.00 C ATOM 26 CD PRO A 3 7.812 1.665 3.282 1.00 0.00 C ATOM 0 HA PRO A 3 7.799 4.819 4.217 1.00 0.00 H new ATOM 0 HB2 PRO A 3 7.860 4.405 1.425 1.00 0.00 H new ATOM 0 HB3 PRO A 3 9.257 4.383 2.482 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.939 2.094 1.149 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.488 2.123 1.967 1.00 0.00 H new ATOM 0 HD2 PRO A 3 7.049 0.954 2.965 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.563 1.101 3.835 1.00 0.00 H new ATOM 34 N ARG A 4 5.799 5.933 3.415 1.00 0.00 N ATOM 35 CA ARG A 4 4.510 6.612 3.095 1.00 0.00 C ATOM 36 C ARG A 4 4.104 6.460 1.615 1.00 0.00 C ATOM 37 O ARG A 4 4.823 6.860 0.721 1.00 0.00 O ATOM 38 CB ARG A 4 4.631 8.119 3.461 1.00 0.00 C ATOM 39 CG ARG A 4 5.849 8.792 2.779 1.00 0.00 C ATOM 40 CD ARG A 4 6.048 10.186 3.389 1.00 0.00 C ATOM 41 NE ARG A 4 7.185 10.844 2.678 1.00 0.00 N ATOM 42 CZ ARG A 4 7.214 12.145 2.566 1.00 0.00 C ATOM 43 NH1 ARG A 4 7.562 12.858 3.600 1.00 0.00 N ATOM 44 NH2 ARG A 4 6.895 12.690 1.425 1.00 0.00 N ATOM 0 H ARG A 4 6.492 6.532 3.863 1.00 0.00 H new ATOM 0 HA ARG A 4 3.727 6.133 3.683 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.719 8.637 3.165 1.00 0.00 H new ATOM 0 HB3 ARG A 4 4.720 8.222 4.542 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.744 8.186 2.921 1.00 0.00 H new ATOM 0 HG3 ARG A 4 5.685 8.870 1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.140 10.780 3.286 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.259 10.108 4.455 1.00 0.00 H new ATOM 0 HE ARG A 4 7.936 10.279 2.281 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.806 12.399 4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 4 7.591 13.875 3.532 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.628 12.102 0.636 1.00 0.00 H new ATOM 0 HH22 ARG A 4 6.913 13.705 1.322 1.00 0.00 H new ATOM 58 N LEU A 5 2.950 5.872 1.422 1.00 0.00 N ATOM 59 CA LEU A 5 2.391 5.637 0.066 1.00 0.00 C ATOM 60 C LEU A 5 0.960 5.097 0.238 1.00 0.00 C ATOM 61 O LEU A 5 0.734 3.902 0.278 1.00 0.00 O ATOM 62 CB LEU A 5 3.288 4.602 -0.703 1.00 0.00 C ATOM 63 CG LEU A 5 3.312 4.948 -2.219 1.00 0.00 C ATOM 64 CD1 LEU A 5 4.507 4.234 -2.890 1.00 0.00 C ATOM 65 CD2 LEU A 5 2.004 4.474 -2.897 1.00 0.00 C ATOM 0 H LEU A 5 2.356 5.535 2.180 1.00 0.00 H new ATOM 0 HA LEU A 5 2.372 6.560 -0.514 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.301 4.616 -0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.902 3.593 -0.557 1.00 0.00 H new ATOM 0 HG LEU A 5 3.407 6.028 -2.331 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.525 4.476 -3.953 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.436 4.566 -2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.404 3.156 -2.765 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.033 4.722 -3.958 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.904 3.395 -2.779 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.152 4.970 -2.432 1.00 0.00 H new ATOM 77 N LEU A 6 0.031 6.013 0.341 1.00 0.00 N ATOM 78 CA LEU A 6 -1.395 5.641 0.513 1.00 0.00 C ATOM 79 C LEU A 6 -1.970 5.050 -0.788 1.00 0.00 C ATOM 80 O LEU A 6 -2.403 5.766 -1.670 1.00 0.00 O ATOM 81 CB LEU A 6 -2.180 6.911 0.945 1.00 0.00 C ATOM 82 CG LEU A 6 -3.357 6.498 1.879 1.00 0.00 C ATOM 83 CD1 LEU A 6 -2.926 6.628 3.357 1.00 0.00 C ATOM 84 CD2 LEU A 6 -4.571 7.414 1.619 1.00 0.00 C ATOM 0 H LEU A 6 0.209 7.017 0.312 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.488 4.872 1.280 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.516 7.604 1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.563 7.432 0.067 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.629 5.463 1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.754 6.338 4.004 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.072 5.977 3.546 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.648 7.661 3.565 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.393 7.123 2.273 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.295 8.449 1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.883 7.318 0.579 1.00 0.00 H new ATOM 96 N MET A 7 -1.946 3.742 -0.852 1.00 0.00 N ATOM 97 CA MET A 7 -2.466 3.000 -2.046 1.00 0.00 C ATOM 98 C MET A 7 -3.393 1.868 -1.589 1.00 0.00 C ATOM 99 O MET A 7 -3.319 1.432 -0.457 1.00 0.00 O ATOM 100 CB MET A 7 -1.271 2.419 -2.845 1.00 0.00 C ATOM 101 CG MET A 7 -0.388 1.508 -1.961 1.00 0.00 C ATOM 102 SD MET A 7 1.007 0.675 -2.759 1.00 0.00 S ATOM 103 CE MET A 7 0.100 -0.684 -3.541 1.00 0.00 C ATOM 0 H MET A 7 -1.580 3.143 -0.112 1.00 0.00 H new ATOM 0 HA MET A 7 -3.030 3.680 -2.684 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.644 1.850 -3.697 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.668 3.234 -3.245 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.003 2.110 -1.141 1.00 0.00 H new ATOM 0 HG3 MET A 7 -1.028 0.745 -1.518 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.768 -1.534 -3.681 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.734 -0.979 -2.904 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.280 -0.358 -4.509 1.00 0.00 H new ATOM 113 N ARG A 8 -4.240 1.432 -2.488 1.00 0.00 N ATOM 114 CA ARG A 8 -5.196 0.329 -2.164 1.00 0.00 C ATOM 115 C ARG A 8 -4.434 -1.005 -2.153 1.00 0.00 C ATOM 116 O ARG A 8 -3.543 -1.214 -2.953 1.00 0.00 O ATOM 117 CB ARG A 8 -6.311 0.318 -3.235 1.00 0.00 C ATOM 118 CG ARG A 8 -7.318 -0.839 -2.978 1.00 0.00 C ATOM 119 CD ARG A 8 -6.972 -2.027 -3.898 1.00 0.00 C ATOM 120 NE ARG A 8 -7.636 -3.256 -3.369 1.00 0.00 N ATOM 121 CZ ARG A 8 -8.445 -3.943 -4.132 1.00 0.00 C ATOM 122 NH1 ARG A 8 -8.098 -4.200 -5.365 1.00 0.00 N ATOM 123 NH2 ARG A 8 -9.577 -4.353 -3.635 1.00 0.00 N ATOM 0 H ARG A 8 -4.310 1.795 -3.438 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.646 0.479 -1.183 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.838 1.272 -3.227 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.868 0.207 -4.225 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.276 -1.148 -1.934 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.336 -0.500 -3.169 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.306 -1.826 -4.916 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.892 -2.170 -3.940 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.458 -3.559 -2.412 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.204 -3.865 -5.723 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.722 -4.735 -5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.818 -4.136 -2.668 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.223 -4.891 -4.213 1.00 0.00 H new ATOM 137 N CYS A 9 -4.819 -1.860 -1.238 1.00 0.00 N ATOM 138 CA CYS A 9 -4.173 -3.199 -1.103 1.00 0.00 C ATOM 139 C CYS A 9 -5.187 -4.341 -1.203 1.00 0.00 C ATOM 140 O CYS A 9 -6.193 -4.345 -0.519 1.00 0.00 O ATOM 141 CB CYS A 9 -3.470 -3.271 0.247 1.00 0.00 C ATOM 142 SG CYS A 9 -4.361 -2.595 1.670 1.00 0.00 S ATOM 0 H CYS A 9 -5.567 -1.682 -0.568 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.462 -3.315 -1.921 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.241 -4.316 0.455 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.518 -2.747 0.162 1.00 0.00 H new ATOM 147 N LYS A 10 -4.877 -5.273 -2.066 1.00 0.00 N ATOM 148 CA LYS A 10 -5.736 -6.457 -2.291 1.00 0.00 C ATOM 149 C LYS A 10 -5.428 -7.507 -1.211 1.00 0.00 C ATOM 150 O LYS A 10 -6.296 -8.249 -0.793 1.00 0.00 O ATOM 151 CB LYS A 10 -5.446 -7.032 -3.702 1.00 0.00 C ATOM 152 CG LYS A 10 -6.761 -7.192 -4.497 1.00 0.00 C ATOM 153 CD LYS A 10 -7.520 -8.454 -4.034 1.00 0.00 C ATOM 154 CE LYS A 10 -8.941 -8.436 -4.619 1.00 0.00 C ATOM 155 NZ LYS A 10 -9.694 -9.631 -4.143 1.00 0.00 N ATOM 0 H LYS A 10 -4.034 -5.254 -2.640 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.789 -6.181 -2.231 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.767 -6.370 -4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.947 -7.997 -3.613 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.388 -6.311 -4.357 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.543 -7.262 -5.563 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.992 -9.350 -4.360 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.563 -8.487 -2.945 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.457 -7.525 -4.318 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.897 -8.432 -5.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.655 -9.617 -4.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.205 -10.495 -4.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.748 -9.616 -3.105 1.00 0.00 H new ATOM 169 N GLN A 11 -4.183 -7.516 -0.800 1.00 0.00 N ATOM 170 CA GLN A 11 -3.686 -8.470 0.245 1.00 0.00 C ATOM 171 C GLN A 11 -2.747 -7.726 1.207 1.00 0.00 C ATOM 172 O GLN A 11 -2.375 -6.596 0.961 1.00 0.00 O ATOM 173 CB GLN A 11 -2.921 -9.622 -0.441 1.00 0.00 C ATOM 174 CG GLN A 11 -3.904 -10.534 -1.206 1.00 0.00 C ATOM 175 CD GLN A 11 -3.114 -11.437 -2.159 1.00 0.00 C ATOM 176 OE1 GLN A 11 -2.946 -11.138 -3.324 1.00 0.00 O ATOM 177 NE2 GLN A 11 -2.610 -12.552 -1.705 1.00 0.00 N ATOM 0 H GLN A 11 -3.468 -6.882 -1.156 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.528 -8.876 0.805 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.179 -9.217 -1.129 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.379 -10.204 0.305 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.478 -11.139 -0.505 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -4.618 -9.930 -1.766 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.745 -12.812 -0.728 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.081 -13.163 -2.327 1.00 0.00 H new ATOM 186 N ASP A 12 -2.383 -8.377 2.284 1.00 0.00 N ATOM 187 CA ASP A 12 -1.474 -7.749 3.280 1.00 0.00 C ATOM 188 C ASP A 12 -0.142 -7.324 2.635 1.00 0.00 C ATOM 189 O ASP A 12 0.209 -6.160 2.631 1.00 0.00 O ATOM 190 CB ASP A 12 -1.216 -8.755 4.420 1.00 0.00 C ATOM 191 CG ASP A 12 -0.496 -8.020 5.564 1.00 0.00 C ATOM 192 OD1 ASP A 12 -1.148 -7.165 6.141 1.00 0.00 O ATOM 193 OD2 ASP A 12 0.656 -8.350 5.790 1.00 0.00 O ATOM 0 H ASP A 12 -2.682 -9.325 2.514 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.948 -6.850 3.673 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.157 -9.177 4.773 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.609 -9.586 4.062 1.00 0.00 H new ATOM 198 N SER A 13 0.549 -8.302 2.106 1.00 0.00 N ATOM 199 CA SER A 13 1.861 -8.084 1.439 1.00 0.00 C ATOM 200 C SER A 13 1.768 -7.296 0.113 1.00 0.00 C ATOM 201 O SER A 13 2.755 -7.165 -0.588 1.00 0.00 O ATOM 202 CB SER A 13 2.501 -9.466 1.192 1.00 0.00 C ATOM 203 OG SER A 13 1.552 -10.166 0.398 1.00 0.00 O ATOM 0 H SER A 13 0.243 -9.275 2.112 1.00 0.00 H new ATOM 0 HA SER A 13 2.471 -7.468 2.099 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.457 -9.373 0.677 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.694 -9.987 2.130 1.00 0.00 H new ATOM 0 HG SER A 13 1.892 -11.063 0.196 1.00 0.00 H new ATOM 209 N ASP A 14 0.594 -6.798 -0.191 1.00 0.00 N ATOM 210 CA ASP A 14 0.364 -6.013 -1.447 1.00 0.00 C ATOM 211 C ASP A 14 1.392 -4.880 -1.596 1.00 0.00 C ATOM 212 O ASP A 14 1.953 -4.686 -2.657 1.00 0.00 O ATOM 213 CB ASP A 14 -1.059 -5.445 -1.385 1.00 0.00 C ATOM 214 CG ASP A 14 -1.427 -4.684 -2.669 1.00 0.00 C ATOM 215 OD1 ASP A 14 -0.976 -3.557 -2.788 1.00 0.00 O ATOM 216 OD2 ASP A 14 -2.147 -5.275 -3.456 1.00 0.00 O ATOM 0 H ASP A 14 -0.235 -6.905 0.393 1.00 0.00 H new ATOM 0 HA ASP A 14 0.481 -6.662 -2.315 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.768 -6.258 -1.228 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.146 -4.776 -0.529 1.00 0.00 H new ATOM 221 N CYS A 15 1.596 -4.173 -0.514 1.00 0.00 N ATOM 222 CA CYS A 15 2.567 -3.038 -0.508 1.00 0.00 C ATOM 223 C CYS A 15 4.014 -3.534 -0.320 1.00 0.00 C ATOM 224 O CYS A 15 4.259 -4.723 -0.250 1.00 0.00 O ATOM 225 CB CYS A 15 2.148 -2.082 0.622 1.00 0.00 C ATOM 226 SG CYS A 15 0.879 -0.864 0.197 1.00 0.00 S ATOM 0 H CYS A 15 1.125 -4.336 0.376 1.00 0.00 H new ATOM 0 HA CYS A 15 2.548 -2.520 -1.467 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.786 -2.678 1.460 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.034 -1.549 0.968 1.00 0.00 H new ATOM 231 N LEU A 16 4.921 -2.592 -0.245 1.00 0.00 N ATOM 232 CA LEU A 16 6.379 -2.900 -0.066 1.00 0.00 C ATOM 233 C LEU A 16 6.659 -3.802 1.147 1.00 0.00 C ATOM 234 O LEU A 16 5.968 -3.730 2.143 1.00 0.00 O ATOM 235 CB LEU A 16 7.143 -1.562 0.094 1.00 0.00 C ATOM 236 CG LEU A 16 8.588 -1.697 -0.471 1.00 0.00 C ATOM 237 CD1 LEU A 16 8.574 -1.441 -1.995 1.00 0.00 C ATOM 238 CD2 LEU A 16 9.514 -0.660 0.207 1.00 0.00 C ATOM 0 H LEU A 16 4.708 -1.596 -0.302 1.00 0.00 H new ATOM 0 HA LEU A 16 6.716 -3.449 -0.946 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.613 -0.767 -0.430 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.181 -1.280 1.146 1.00 0.00 H new ATOM 0 HG LEU A 16 8.957 -2.703 -0.269 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.586 -1.536 -2.389 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.926 -2.170 -2.481 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.201 -0.436 -2.192 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.524 -0.758 -0.192 1.00 0.00 H new ATOM 0 HD22 LEU A 16 9.142 0.345 0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 16 9.530 -0.835 1.283 1.00 0.00 H new ATOM 250 N ALA A 17 7.673 -4.625 1.026 1.00 0.00 N ATOM 251 CA ALA A 17 8.055 -5.559 2.136 1.00 0.00 C ATOM 252 C ALA A 17 8.278 -4.782 3.447 1.00 0.00 C ATOM 253 O ALA A 17 9.269 -4.097 3.612 1.00 0.00 O ATOM 254 CB ALA A 17 9.341 -6.300 1.735 1.00 0.00 C ATOM 0 H ALA A 17 8.261 -4.691 0.195 1.00 0.00 H new ATOM 0 HA ALA A 17 7.249 -6.274 2.302 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.631 -6.983 2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.165 -6.865 0.820 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.140 -5.578 1.567 1.00 0.00 H new ATOM 260 N GLY A 18 7.325 -4.928 4.332 1.00 0.00 N ATOM 261 CA GLY A 18 7.367 -4.247 5.664 1.00 0.00 C ATOM 262 C GLY A 18 5.975 -3.697 6.001 1.00 0.00 C ATOM 263 O GLY A 18 5.631 -3.544 7.157 1.00 0.00 O ATOM 0 H GLY A 18 6.498 -5.506 4.183 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.688 -4.949 6.433 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.096 -3.437 5.647 1.00 0.00 H new ATOM 267 N CYS A 19 5.218 -3.415 4.968 1.00 0.00 N ATOM 268 CA CYS A 19 3.843 -2.872 5.115 1.00 0.00 C ATOM 269 C CYS A 19 2.807 -3.982 5.317 1.00 0.00 C ATOM 270 O CYS A 19 3.093 -5.160 5.215 1.00 0.00 O ATOM 271 CB CYS A 19 3.504 -2.081 3.855 1.00 0.00 C ATOM 272 SG CYS A 19 4.742 -0.928 3.213 1.00 0.00 S ATOM 0 H CYS A 19 5.513 -3.546 4.000 1.00 0.00 H new ATOM 0 HA CYS A 19 3.813 -2.235 5.999 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.273 -2.796 3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.593 -1.516 4.051 1.00 0.00 H new ATOM 277 N VAL A 20 1.621 -3.520 5.604 1.00 0.00 N ATOM 278 CA VAL A 20 0.440 -4.369 5.842 1.00 0.00 C ATOM 279 C VAL A 20 -0.757 -3.654 5.208 1.00 0.00 C ATOM 280 O VAL A 20 -0.667 -2.488 4.875 1.00 0.00 O ATOM 281 CB VAL A 20 0.210 -4.549 7.372 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.286 -5.493 7.945 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.271 -3.190 8.111 1.00 0.00 C ATOM 0 H VAL A 20 1.423 -2.523 5.685 1.00 0.00 H new ATOM 0 HA VAL A 20 0.577 -5.359 5.408 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.782 -4.976 7.521 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.126 -5.620 9.016 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.220 -6.462 7.451 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.274 -5.065 7.774 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.107 -3.348 9.177 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.250 -2.736 7.958 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.501 -2.528 7.719 1.00 0.00 H new ATOM 293 N CYS A 21 -1.842 -4.366 5.058 1.00 0.00 N ATOM 294 CA CYS A 21 -3.058 -3.748 4.449 1.00 0.00 C ATOM 295 C CYS A 21 -3.972 -3.188 5.544 1.00 0.00 C ATOM 296 O CYS A 21 -4.587 -3.934 6.282 1.00 0.00 O ATOM 297 CB CYS A 21 -3.803 -4.810 3.628 1.00 0.00 C ATOM 298 SG CYS A 21 -5.151 -4.217 2.578 1.00 0.00 S ATOM 0 H CYS A 21 -1.940 -5.344 5.329 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.761 -2.927 3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.078 -5.323 2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.208 -5.552 4.316 1.00 0.00 H new ATOM 303 N GLY A 22 -4.023 -1.879 5.615 1.00 0.00 N ATOM 304 CA GLY A 22 -4.867 -1.183 6.626 1.00 0.00 C ATOM 305 C GLY A 22 -6.334 -1.658 6.520 1.00 0.00 C ATOM 306 O GLY A 22 -6.944 -1.418 5.495 1.00 0.00 O ATOM 0 H GLY A 22 -3.502 -1.255 4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.485 -1.382 7.627 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.815 -0.105 6.473 1.00 0.00 H new ATOM 310 N PRO A 23 -6.857 -2.302 7.548 1.00 0.00 N ATOM 311 CA PRO A 23 -8.211 -2.926 7.513 1.00 0.00 C ATOM 312 C PRO A 23 -9.315 -1.900 7.219 1.00 0.00 C ATOM 313 O PRO A 23 -9.941 -1.346 8.103 1.00 0.00 O ATOM 314 CB PRO A 23 -8.392 -3.614 8.885 1.00 0.00 C ATOM 315 CG PRO A 23 -7.139 -3.283 9.735 1.00 0.00 C ATOM 316 CD PRO A 23 -6.166 -2.485 8.850 1.00 0.00 C ATOM 0 HA PRO A 23 -8.292 -3.649 6.701 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.296 -3.257 9.378 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -8.500 -4.692 8.763 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -7.417 -2.704 10.615 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.667 -4.198 10.092 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.925 -1.523 9.303 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -5.226 -3.021 8.721 1.00 0.00 H new ATOM 324 N ASN A 24 -9.494 -1.701 5.942 1.00 0.00 N ATOM 325 CA ASN A 24 -10.504 -0.755 5.387 1.00 0.00 C ATOM 326 C ASN A 24 -10.395 -0.745 3.854 1.00 0.00 C ATOM 327 O ASN A 24 -11.395 -0.629 3.169 1.00 0.00 O ATOM 328 CB ASN A 24 -10.260 0.686 5.929 1.00 0.00 C ATOM 329 CG ASN A 24 -8.809 1.109 5.667 1.00 0.00 C ATOM 330 OD1 ASN A 24 -8.473 1.573 4.597 1.00 0.00 O ATOM 331 ND2 ASN A 24 -7.915 0.965 6.605 1.00 0.00 N ATOM 0 H ASN A 24 -8.951 -2.182 5.225 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.498 -1.081 5.692 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.943 1.385 5.447 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.470 0.721 6.998 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.948 1.241 6.435 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.183 0.576 7.509 1.00 0.00 H new ATOM 338 N GLY A 25 -9.182 -0.867 3.367 1.00 0.00 N ATOM 339 CA GLY A 25 -8.932 -0.873 1.906 1.00 0.00 C ATOM 340 C GLY A 25 -7.525 -0.392 1.538 1.00 0.00 C ATOM 341 O GLY A 25 -6.876 -0.969 0.689 1.00 0.00 O ATOM 0 H GLY A 25 -8.344 -0.964 3.940 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.077 -1.883 1.522 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.668 -0.237 1.414 1.00 0.00 H new ATOM 345 N PHE A 26 -7.095 0.658 2.193 1.00 0.00 N ATOM 346 CA PHE A 26 -5.743 1.242 1.939 1.00 0.00 C ATOM 347 C PHE A 26 -4.685 0.670 2.888 1.00 0.00 C ATOM 348 O PHE A 26 -4.985 0.304 4.007 1.00 0.00 O ATOM 349 CB PHE A 26 -5.838 2.768 2.114 1.00 0.00 C ATOM 350 CG PHE A 26 -6.258 3.402 0.780 1.00 0.00 C ATOM 351 CD1 PHE A 26 -7.589 3.436 0.403 1.00 0.00 C ATOM 352 CD2 PHE A 26 -5.307 3.947 -0.061 1.00 0.00 C ATOM 353 CE1 PHE A 26 -7.958 4.005 -0.798 1.00 0.00 C ATOM 354 CE2 PHE A 26 -5.674 4.516 -1.261 1.00 0.00 C ATOM 355 CZ PHE A 26 -7.001 4.546 -1.630 1.00 0.00 C ATOM 0 H PHE A 26 -7.636 1.144 2.908 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.433 0.987 0.926 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -6.562 3.013 2.891 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.877 3.170 2.435 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.342 3.015 1.052 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -4.266 3.927 0.225 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -8.998 4.027 -1.087 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -4.922 4.938 -1.912 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.291 4.993 -2.570 1.00 0.00 H new ATOM 365 N CYS A 27 -3.477 0.623 2.384 1.00 0.00 N ATOM 366 CA CYS A 27 -2.313 0.097 3.162 1.00 0.00 C ATOM 367 C CYS A 27 -1.990 0.941 4.404 1.00 0.00 C ATOM 368 O CYS A 27 -2.538 2.002 4.633 1.00 0.00 O ATOM 369 CB CYS A 27 -1.069 0.067 2.264 1.00 0.00 C ATOM 370 SG CYS A 27 -0.745 -1.406 1.268 1.00 0.00 S ATOM 0 H CYS A 27 -3.244 0.935 1.441 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.588 -0.903 3.498 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.133 0.917 1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.199 0.232 2.900 1.00 0.00 H new ATOM 375 N GLY A 28 -1.080 0.388 5.157 1.00 0.00 N ATOM 376 CA GLY A 28 -0.588 1.012 6.421 1.00 0.00 C ATOM 377 C GLY A 28 0.566 0.187 7.027 1.00 0.00 C ATOM 378 O GLY A 28 0.884 0.475 8.168 1.00 0.00 O ATOM 379 OXT GLY A 28 1.069 -0.679 6.331 1.00 0.00 O ATOM 0 H GLY A 28 -0.640 -0.506 4.940 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.249 2.028 6.222 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.405 1.084 7.138 1.00 0.00 H new TER 383 GLY A 28