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= 1.05 K(o=2.3,f=1.4) USER MOD Set 1.2: A 13 SER OG : rot 127:sc= 1.28 USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.0557 (180deg=0) USER MOD Single : A 7 MET CE :methyl 169:sc= 0 (180deg=-0.137) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.386 K(o=0.39,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.350 0.172 -5.765 1.00 0.00 N ATOM 2 CA GLY A 1 -10.982 0.723 -5.900 1.00 0.00 C ATOM 3 C GLY A 1 -10.169 0.593 -4.617 1.00 0.00 C ATOM 4 O GLY A 1 -10.650 0.077 -3.606 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.532 -0.499 -6.538 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.438 -0.319 -4.852 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.042 0.947 -5.809 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.464 0.206 -6.708 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.044 1.774 -6.182 1.00 0.00 H new ATOM 10 N CYS A 2 -8.919 1.068 -4.637 1.00 0.00 N ATOM 11 CA CYS A 2 -7.990 0.998 -3.494 1.00 0.00 C ATOM 12 C CYS A 2 -8.475 1.830 -2.284 1.00 0.00 C ATOM 13 O CYS A 2 -8.665 3.044 -2.453 1.00 0.00 O ATOM 14 CB CYS A 2 -6.610 1.491 -3.951 1.00 0.00 C ATOM 15 SG CYS A 2 -5.375 1.589 -2.625 1.00 0.00 S ATOM 0 H CYS A 2 -8.514 1.519 -5.457 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.939 -0.039 -3.162 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.238 0.824 -4.729 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.721 2.477 -4.402 1.00 0.00 H new ATOM 20 N PRO A 3 -8.623 1.244 -1.073 1.00 0.00 N ATOM 21 CA PRO A 3 -8.978 1.989 0.134 1.00 0.00 C ATOM 22 C PRO A 3 -7.837 2.926 0.547 1.00 0.00 C ATOM 23 O PRO A 3 -6.663 2.598 0.377 1.00 0.00 O ATOM 24 CB PRO A 3 -9.269 0.933 1.208 1.00 0.00 C ATOM 25 CG PRO A 3 -8.411 -0.254 0.777 1.00 0.00 C ATOM 26 CD PRO A 3 -8.442 -0.169 -0.748 1.00 0.00 C ATOM 0 HA PRO A 3 -9.847 2.628 -0.023 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.997 1.286 2.203 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.327 0.673 1.240 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.395 -0.179 1.164 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.820 -1.198 1.136 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.517 -0.552 -1.178 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.255 -0.770 -1.155 1.00 0.00 H new ATOM 34 N ARG A 4 -8.178 4.091 1.113 1.00 0.00 N ATOM 35 CA ARG A 4 -7.206 5.155 1.429 1.00 0.00 C ATOM 36 C ARG A 4 -6.481 4.946 2.778 1.00 0.00 C ATOM 37 O ARG A 4 -5.911 5.882 3.345 1.00 0.00 O ATOM 38 CB ARG A 4 -7.871 6.546 1.344 1.00 0.00 C ATOM 39 CG ARG A 4 -8.747 6.828 0.104 1.00 0.00 C ATOM 40 CD ARG A 4 -8.229 6.308 -1.245 1.00 0.00 C ATOM 41 NE ARG A 4 -6.853 6.743 -1.549 1.00 0.00 N ATOM 42 CZ ARG A 4 -5.967 6.062 -2.273 1.00 0.00 C ATOM 43 NH1 ARG A 4 -6.219 4.884 -2.795 1.00 0.00 N ATOM 44 NH2 ARG A 4 -4.770 6.546 -2.508 1.00 0.00 N ATOM 0 H ARG A 4 -9.137 4.326 1.367 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.426 5.099 0.670 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.487 6.682 2.233 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.085 7.300 1.383 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.732 6.395 0.279 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.883 7.906 0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.267 5.219 -1.245 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.894 6.650 -2.038 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.554 7.643 -1.172 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.130 4.448 -2.654 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.504 4.405 -3.342 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.506 7.457 -2.134 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.104 6.011 -3.065 1.00 0.00 H new ATOM 58 N ILE A 5 -6.528 3.724 3.316 1.00 0.00 N ATOM 59 CA ILE A 5 -5.884 3.307 4.576 1.00 0.00 C ATOM 60 C ILE A 5 -4.346 3.346 4.468 1.00 0.00 C ATOM 61 O ILE A 5 -3.778 2.995 3.428 1.00 0.00 O ATOM 62 CB ILE A 5 -6.429 1.916 4.999 1.00 0.00 C ATOM 63 CG1 ILE A 5 -6.009 1.578 6.446 1.00 0.00 C ATOM 64 CG2 ILE A 5 -6.024 0.795 4.019 1.00 0.00 C ATOM 65 CD1 ILE A 5 -6.697 0.333 7.022 1.00 0.00 C ATOM 0 H ILE A 5 -7.037 2.961 2.870 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.137 4.017 5.363 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.517 1.977 4.963 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.930 1.430 6.475 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -6.231 2.432 7.086 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.432 -0.155 4.364 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.416 1.020 3.027 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.937 0.727 3.973 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -6.349 0.163 8.041 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -7.776 0.484 7.028 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.455 -0.534 6.407 1.00 0.00 H new ATOM 77 N LEU A 6 -3.664 3.767 5.540 1.00 0.00 N ATOM 78 CA LEU A 6 -2.198 3.762 5.616 1.00 0.00 C ATOM 79 C LEU A 6 -1.690 2.333 5.875 1.00 0.00 C ATOM 80 O LEU A 6 -2.166 1.654 6.790 1.00 0.00 O ATOM 81 CB LEU A 6 -1.742 4.759 6.700 1.00 0.00 C ATOM 82 CG LEU A 6 -0.223 5.043 6.708 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.226 5.778 5.434 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.133 5.893 7.935 1.00 0.00 C ATOM 0 H LEU A 6 -4.116 4.122 6.383 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.767 4.084 4.668 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.274 5.700 6.558 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.032 4.373 7.677 1.00 0.00 H new ATOM 0 HG LEU A 6 0.295 4.085 6.746 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.300 5.959 5.478 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.003 5.167 4.561 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.300 6.730 5.359 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.204 6.093 7.940 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.412 6.836 7.895 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.140 5.354 8.842 1.00 0.00 H new ATOM 96 N MET A 7 -0.719 1.881 5.077 1.00 0.00 N ATOM 97 CA MET A 7 -0.212 0.498 5.070 1.00 0.00 C ATOM 98 C MET A 7 1.174 0.476 4.421 1.00 0.00 C ATOM 99 O MET A 7 1.334 1.075 3.359 1.00 0.00 O ATOM 100 CB MET A 7 -1.203 -0.384 4.281 1.00 0.00 C ATOM 101 CG MET A 7 -0.838 -1.875 4.273 1.00 0.00 C ATOM 102 SD MET A 7 -0.927 -2.712 5.879 1.00 0.00 S ATOM 103 CE MET A 7 -2.725 -2.726 6.114 1.00 0.00 C ATOM 0 H MET A 7 -0.248 2.480 4.398 1.00 0.00 H new ATOM 0 HA MET A 7 -0.124 0.113 6.086 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.199 -0.266 4.708 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.253 -0.027 3.252 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.502 -2.389 3.578 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.175 -1.981 3.884 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.977 -3.373 6.954 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.073 -1.714 6.319 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.207 -3.100 5.211 1.00 0.00 H new ATOM 113 N ARG A 8 2.166 -0.187 5.032 1.00 0.00 N ATOM 114 CA ARG A 8 3.516 -0.309 4.457 1.00 0.00 C ATOM 115 C ARG A 8 3.688 -1.559 3.587 1.00 0.00 C ATOM 116 O ARG A 8 2.988 -2.562 3.749 1.00 0.00 O ATOM 117 CB ARG A 8 4.617 -0.217 5.530 1.00 0.00 C ATOM 118 CG ARG A 8 4.760 1.235 6.010 1.00 0.00 C ATOM 119 CD ARG A 8 6.057 1.523 6.778 1.00 0.00 C ATOM 120 NE ARG A 8 7.261 1.416 5.926 1.00 0.00 N ATOM 121 CZ ARG A 8 7.688 2.281 5.008 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.019 3.370 4.687 1.00 0.00 N ATOM 123 NH2 ARG A 8 8.826 2.059 4.387 1.00 0.00 N ATOM 0 H ARG A 8 2.058 -0.652 5.933 1.00 0.00 H new ATOM 0 HA ARG A 8 3.630 0.549 3.795 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.372 -0.865 6.372 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.564 -0.569 5.122 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.709 1.897 5.146 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.912 1.479 6.649 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.007 2.525 7.205 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.143 0.826 7.611 1.00 0.00 H new ATOM 0 HE ARG A 8 7.832 0.581 6.057 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.134 3.579 5.149 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.386 4.003 3.977 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.375 1.229 4.610 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.159 2.717 3.683 1.00 0.00 H new ATOM 137 N CYS A 9 4.643 -1.481 2.660 1.00 0.00 N ATOM 138 CA CYS A 9 4.863 -2.452 1.583 1.00 0.00 C ATOM 139 C CYS A 9 6.307 -2.460 1.053 1.00 0.00 C ATOM 140 O CYS A 9 7.046 -1.479 1.170 1.00 0.00 O ATOM 141 CB CYS A 9 3.885 -2.115 0.445 1.00 0.00 C ATOM 142 SG CYS A 9 4.066 -0.443 -0.237 1.00 0.00 S ATOM 0 H CYS A 9 5.311 -0.711 2.636 1.00 0.00 H new ATOM 0 HA CYS A 9 4.689 -3.451 1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.021 -2.838 -0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.866 -2.235 0.812 1.00 0.00 H new ATOM 147 N LYS A 10 6.694 -3.584 0.443 1.00 0.00 N ATOM 148 CA LYS A 10 7.929 -3.752 -0.342 1.00 0.00 C ATOM 149 C LYS A 10 7.610 -3.917 -1.844 1.00 0.00 C ATOM 150 O LYS A 10 8.427 -3.555 -2.696 1.00 0.00 O ATOM 151 CB LYS A 10 8.705 -4.974 0.186 1.00 0.00 C ATOM 152 CG LYS A 10 9.220 -4.771 1.621 1.00 0.00 C ATOM 153 CD LYS A 10 10.061 -5.977 2.069 1.00 0.00 C ATOM 154 CE LYS A 10 10.672 -5.783 3.467 1.00 0.00 C ATOM 155 NZ LYS A 10 9.652 -5.817 4.551 1.00 0.00 N ATOM 0 H LYS A 10 6.137 -4.437 0.482 1.00 0.00 H new ATOM 0 HA LYS A 10 8.544 -2.859 -0.232 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.059 -5.851 0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.549 -5.177 -0.474 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.820 -3.863 1.673 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.378 -4.636 2.300 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.437 -6.871 2.070 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.860 -6.147 1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.413 -6.562 3.646 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.199 -4.829 3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.118 -5.681 5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.958 -5.057 4.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.166 -6.736 4.542 1.00 0.00 H new ATOM 169 N GLN A 11 6.412 -4.416 -2.166 1.00 0.00 N ATOM 170 CA GLN A 11 5.848 -4.527 -3.513 1.00 0.00 C ATOM 171 C GLN A 11 4.311 -4.421 -3.462 1.00 0.00 C ATOM 172 O GLN A 11 3.706 -4.478 -2.392 1.00 0.00 O ATOM 173 CB GLN A 11 6.319 -5.836 -4.180 1.00 0.00 C ATOM 174 CG GLN A 11 5.921 -7.111 -3.413 1.00 0.00 C ATOM 175 CD GLN A 11 6.283 -8.377 -4.192 1.00 0.00 C ATOM 176 OE1 GLN A 11 5.453 -8.985 -4.862 1.00 0.00 O ATOM 177 NE2 GLN A 11 7.525 -8.819 -4.160 1.00 0.00 N ATOM 0 H GLN A 11 5.776 -4.773 -1.453 1.00 0.00 H new ATOM 0 HA GLN A 11 6.208 -3.700 -4.125 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.906 -5.887 -5.187 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.404 -5.810 -4.281 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.421 -7.124 -2.445 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.849 -7.098 -3.218 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.228 -8.326 -3.609 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.783 -9.654 -4.687 1.00 0.00 H new ATOM 186 N ASP A 12 3.666 -4.284 -4.623 1.00 0.00 N ATOM 187 CA ASP A 12 2.207 -4.095 -4.753 1.00 0.00 C ATOM 188 C ASP A 12 1.395 -5.277 -4.184 1.00 0.00 C ATOM 189 O ASP A 12 0.254 -5.109 -3.756 1.00 0.00 O ATOM 190 CB ASP A 12 1.858 -3.913 -6.240 1.00 0.00 C ATOM 191 CG ASP A 12 2.771 -2.914 -6.972 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.623 -1.688 -6.768 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.647 -3.369 -7.747 1.00 0.00 O ATOM 0 H ASP A 12 4.148 -4.301 -5.522 1.00 0.00 H new ATOM 0 HA ASP A 12 1.940 -3.212 -4.173 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.919 -4.880 -6.739 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.825 -3.576 -6.323 1.00 0.00 H new ATOM 198 N SER A 13 1.995 -6.469 -4.148 1.00 0.00 N ATOM 199 CA SER A 13 1.421 -7.694 -3.565 1.00 0.00 C ATOM 200 C SER A 13 1.203 -7.609 -2.038 1.00 0.00 C ATOM 201 O SER A 13 0.424 -8.391 -1.486 1.00 0.00 O ATOM 202 CB SER A 13 2.341 -8.896 -3.847 1.00 0.00 C ATOM 203 OG SER A 13 2.767 -8.969 -5.203 1.00 0.00 O ATOM 0 H SER A 13 2.926 -6.618 -4.536 1.00 0.00 H new ATOM 0 HA SER A 13 0.446 -7.816 -4.037 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.216 -8.835 -3.201 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.817 -9.816 -3.587 1.00 0.00 H new ATOM 0 HG SER A 13 3.745 -9.029 -5.236 1.00 0.00 H new ATOM 209 N ASP A 14 1.871 -6.676 -1.343 1.00 0.00 N ATOM 210 CA ASP A 14 1.671 -6.421 0.093 1.00 0.00 C ATOM 211 C ASP A 14 0.454 -5.512 0.364 1.00 0.00 C ATOM 212 O ASP A 14 -0.050 -5.461 1.489 1.00 0.00 O ATOM 213 CB ASP A 14 2.922 -5.752 0.686 1.00 0.00 C ATOM 214 CG ASP A 14 4.216 -6.559 0.504 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.257 -7.746 0.909 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.208 -5.970 0.010 1.00 0.00 O ATOM 0 H ASP A 14 2.574 -6.070 -1.767 1.00 0.00 H new ATOM 0 HA ASP A 14 1.488 -7.387 0.563 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.050 -4.773 0.224 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.759 -5.583 1.751 1.00 0.00 H new ATOM 221 N CYS A 15 -0.010 -4.784 -0.659 1.00 0.00 N ATOM 222 CA CYS A 15 -1.090 -3.798 -0.569 1.00 0.00 C ATOM 223 C CYS A 15 -2.497 -4.403 -0.739 1.00 0.00 C ATOM 224 O CYS A 15 -2.664 -5.563 -1.135 1.00 0.00 O ATOM 225 CB CYS A 15 -0.814 -2.679 -1.589 1.00 0.00 C ATOM 226 SG CYS A 15 0.695 -1.732 -1.263 1.00 0.00 S ATOM 0 H CYS A 15 0.369 -4.869 -1.602 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.094 -3.388 0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.746 -3.119 -2.584 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.663 -1.996 -1.600 1.00 0.00 H new ATOM 231 N LEU A 16 -3.523 -3.597 -0.430 1.00 0.00 N ATOM 232 CA LEU A 16 -4.938 -3.954 -0.585 1.00 0.00 C ATOM 233 C LEU A 16 -5.336 -4.006 -2.079 1.00 0.00 C ATOM 234 O LEU A 16 -4.548 -3.663 -2.965 1.00 0.00 O ATOM 235 CB LEU A 16 -5.829 -2.986 0.238 1.00 0.00 C ATOM 236 CG LEU A 16 -5.619 -2.892 1.771 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.546 -4.272 2.438 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.405 -2.043 2.184 1.00 0.00 C ATOM 0 H LEU A 16 -3.387 -2.657 -0.057 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.098 -4.957 -0.188 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.696 -1.986 -0.174 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.868 -3.267 0.065 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.508 -2.375 2.133 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.398 -4.150 3.511 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.475 -4.812 2.259 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.712 -4.835 2.019 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.326 -2.026 3.271 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.498 -2.475 1.761 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.529 -1.026 1.813 1.00 0.00 H new ATOM 250 N ALA A 17 -6.562 -4.441 -2.377 1.00 0.00 N ATOM 251 CA ALA A 17 -7.042 -4.631 -3.750 1.00 0.00 C ATOM 252 C ALA A 17 -7.019 -3.338 -4.586 1.00 0.00 C ATOM 253 O ALA A 17 -7.482 -2.286 -4.139 1.00 0.00 O ATOM 254 CB ALA A 17 -8.458 -5.195 -3.702 1.00 0.00 C ATOM 0 H ALA A 17 -7.257 -4.674 -1.667 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.362 -5.326 -4.242 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.826 -5.341 -4.718 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.451 -6.151 -3.178 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.110 -4.497 -3.176 1.00 0.00 H new ATOM 260 N GLY A 18 -6.486 -3.424 -5.811 1.00 0.00 N ATOM 261 CA GLY A 18 -6.369 -2.304 -6.758 1.00 0.00 C ATOM 262 C GLY A 18 -5.273 -1.288 -6.411 1.00 0.00 C ATOM 263 O GLY A 18 -4.996 -0.398 -7.216 1.00 0.00 O ATOM 0 H GLY A 18 -6.113 -4.298 -6.183 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.173 -2.705 -7.753 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.326 -1.784 -6.806 1.00 0.00 H new ATOM 267 N CYS A 19 -4.653 -1.399 -5.232 1.00 0.00 N ATOM 268 CA CYS A 19 -3.597 -0.480 -4.771 1.00 0.00 C ATOM 269 C CYS A 19 -2.233 -0.703 -5.447 1.00 0.00 C ATOM 270 O CYS A 19 -1.960 -1.779 -5.987 1.00 0.00 O ATOM 271 CB CYS A 19 -3.414 -0.635 -3.256 1.00 0.00 C ATOM 272 SG CYS A 19 -4.878 -0.338 -2.236 1.00 0.00 S ATOM 0 H CYS A 19 -4.869 -2.136 -4.561 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.930 0.522 -5.042 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.057 -1.645 -3.056 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.629 0.049 -2.935 1.00 0.00 H new ATOM 277 N VAL A 20 -1.357 0.301 -5.353 1.00 0.00 N ATOM 278 CA VAL A 20 0.072 0.226 -5.710 1.00 0.00 C ATOM 279 C VAL A 20 0.949 0.501 -4.489 1.00 0.00 C ATOM 280 O VAL A 20 0.552 1.240 -3.589 1.00 0.00 O ATOM 281 CB VAL A 20 0.479 1.198 -6.842 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.187 0.785 -8.166 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.170 2.678 -6.557 1.00 0.00 C ATOM 0 H VAL A 20 -1.628 1.224 -5.014 1.00 0.00 H new ATOM 0 HA VAL A 20 0.228 -0.789 -6.075 1.00 0.00 H new ATOM 0 HB VAL A 20 1.564 1.119 -6.911 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.109 1.478 -8.954 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.129 -0.224 -8.433 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.271 0.807 -8.051 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.489 3.286 -7.404 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.902 2.803 -6.404 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.704 2.995 -5.661 1.00 0.00 H new ATOM 293 N CYS A 21 2.157 -0.064 -4.474 1.00 0.00 N ATOM 294 CA CYS A 21 3.198 0.267 -3.503 1.00 0.00 C ATOM 295 C CYS A 21 4.072 1.415 -4.039 1.00 0.00 C ATOM 296 O CYS A 21 4.892 1.224 -4.945 1.00 0.00 O ATOM 297 CB CYS A 21 4.029 -0.983 -3.186 1.00 0.00 C ATOM 298 SG CYS A 21 5.245 -0.715 -1.873 1.00 0.00 S ATOM 0 H CYS A 21 2.443 -0.775 -5.147 1.00 0.00 H new ATOM 0 HA CYS A 21 2.740 0.607 -2.574 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.360 -1.792 -2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.545 -1.307 -4.090 1.00 0.00 H new ATOM 303 N GLY A 22 3.879 2.619 -3.493 1.00 0.00 N ATOM 304 CA GLY A 22 4.634 3.832 -3.848 1.00 0.00 C ATOM 305 C GLY A 22 6.099 3.825 -3.369 1.00 0.00 C ATOM 306 O GLY A 22 6.481 2.971 -2.560 1.00 0.00 O ATOM 0 H GLY A 22 3.176 2.785 -2.773 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.618 3.953 -4.931 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.128 4.699 -3.423 1.00 0.00 H new ATOM 310 N PRO A 23 6.929 4.781 -3.841 1.00 0.00 N ATOM 311 CA PRO A 23 8.367 4.839 -3.555 1.00 0.00 C ATOM 312 C PRO A 23 8.690 5.204 -2.096 1.00 0.00 C ATOM 313 O PRO A 23 9.773 4.884 -1.609 1.00 0.00 O ATOM 314 CB PRO A 23 8.927 5.881 -4.532 1.00 0.00 C ATOM 315 CG PRO A 23 7.744 6.818 -4.769 1.00 0.00 C ATOM 316 CD PRO A 23 6.550 5.866 -4.737 1.00 0.00 C ATOM 0 HA PRO A 23 8.821 3.857 -3.686 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.780 6.411 -4.108 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.266 5.420 -5.460 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.672 7.583 -3.996 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.823 7.336 -5.725 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.655 6.374 -4.379 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.324 5.488 -5.734 1.00 0.00 H new ATOM 324 N ASN A 24 7.744 5.822 -1.378 1.00 0.00 N ATOM 325 CA ASN A 24 7.801 6.054 0.074 1.00 0.00 C ATOM 326 C ASN A 24 7.638 4.770 0.927 1.00 0.00 C ATOM 327 O ASN A 24 7.756 4.816 2.157 1.00 0.00 O ATOM 328 CB ASN A 24 6.739 7.111 0.442 1.00 0.00 C ATOM 329 CG ASN A 24 5.293 6.726 0.116 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.988 5.630 -0.339 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.354 7.627 0.344 1.00 0.00 N ATOM 0 H ASN A 24 6.891 6.186 -1.803 1.00 0.00 H new ATOM 0 HA ASN A 24 8.801 6.416 0.312 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.811 7.318 1.510 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.977 8.038 -0.079 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.378 7.409 0.141 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.605 8.540 0.723 1.00 0.00 H new ATOM 338 N GLY A 25 7.345 3.625 0.297 1.00 0.00 N ATOM 339 CA GLY A 25 7.123 2.333 0.955 1.00 0.00 C ATOM 340 C GLY A 25 5.734 2.186 1.581 1.00 0.00 C ATOM 341 O GLY A 25 5.539 1.263 2.369 1.00 0.00 O ATOM 0 H GLY A 25 7.253 3.572 -0.717 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.269 1.536 0.226 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.877 2.197 1.731 1.00 0.00 H new ATOM 345 N PHE A 26 4.786 3.074 1.255 1.00 0.00 N ATOM 346 CA PHE A 26 3.372 2.956 1.625 1.00 0.00 C ATOM 347 C PHE A 26 2.483 2.633 0.410 1.00 0.00 C ATOM 348 O PHE A 26 2.786 2.981 -0.734 1.00 0.00 O ATOM 349 CB PHE A 26 2.872 4.241 2.304 1.00 0.00 C ATOM 350 CG PHE A 26 3.528 4.591 3.628 1.00 0.00 C ATOM 351 CD1 PHE A 26 3.089 3.970 4.812 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.528 5.579 3.692 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.628 4.353 6.053 1.00 0.00 C ATOM 354 CE2 PHE A 26 5.075 5.955 4.932 1.00 0.00 C ATOM 355 CZ PHE A 26 4.622 5.345 6.114 1.00 0.00 C ATOM 0 H PHE A 26 4.987 3.915 0.713 1.00 0.00 H new ATOM 0 HA PHE A 26 3.300 2.127 2.329 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.020 5.073 1.616 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.798 4.149 2.466 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.336 3.197 4.767 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.877 6.051 2.785 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.278 3.884 6.961 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.843 6.713 4.976 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.037 5.638 7.067 1.00 0.00 H new ATOM 365 N CYS A 27 1.347 1.992 0.679 1.00 0.00 N ATOM 366 CA CYS A 27 0.296 1.701 -0.297 1.00 0.00 C ATOM 367 C CYS A 27 -0.565 2.933 -0.634 1.00 0.00 C ATOM 368 O CYS A 27 -0.733 3.840 0.191 1.00 0.00 O ATOM 369 CB CYS A 27 -0.581 0.571 0.253 1.00 0.00 C ATOM 370 SG CYS A 27 0.329 -0.960 0.588 1.00 0.00 S ATOM 0 H CYS A 27 1.125 1.649 1.613 1.00 0.00 H new ATOM 0 HA CYS A 27 0.773 1.399 -1.229 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.058 0.908 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.378 0.361 -0.461 1.00 0.00 H new ATOM 375 N GLY A 28 -1.157 2.941 -1.834 1.00 0.00 N ATOM 376 CA GLY A 28 -2.092 3.967 -2.319 1.00 0.00 C ATOM 377 C GLY A 28 -2.780 3.607 -3.637 1.00 0.00 C ATOM 378 O GLY A 28 -3.691 4.373 -4.022 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.413 2.579 -4.251 1.00 0.00 O ATOM 0 H GLY A 28 -0.993 2.206 -2.521 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.854 4.139 -1.558 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.552 4.905 -2.447 1.00 0.00 H new TER 383 GLY A 28