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= 1.03 K(o=2.3,f=1.2) USER MOD Set 1.2: A 13 SER OG : rot 125:sc= 1.27 USER MOD Single : A 1 GLY N :NH3+ -121:sc= 0.0744 (180deg=0) USER MOD Single : A 7 MET CE :methyl 169:sc= 0 (180deg=-0.154) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.438 K(o=0.44,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.791 0.397 -6.281 1.00 0.00 N ATOM 2 CA GLY A 1 -10.447 1.020 -6.222 1.00 0.00 C ATOM 3 C GLY A 1 -9.768 0.819 -4.872 1.00 0.00 C ATOM 4 O GLY A 1 -10.326 0.200 -3.964 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.816 -0.303 -7.050 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.995 -0.074 -5.377 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.506 1.131 -6.458 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.820 0.597 -7.007 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.536 2.087 -6.425 1.00 0.00 H new ATOM 10 N CYS A 2 -8.548 1.349 -4.721 1.00 0.00 N ATOM 11 CA CYS A 2 -7.742 1.237 -3.492 1.00 0.00 C ATOM 12 C CYS A 2 -8.436 1.896 -2.272 1.00 0.00 C ATOM 13 O CYS A 2 -8.815 3.071 -2.376 1.00 0.00 O ATOM 14 CB CYS A 2 -6.368 1.874 -3.753 1.00 0.00 C ATOM 15 SG CYS A 2 -5.182 1.760 -2.385 1.00 0.00 S ATOM 0 H CYS A 2 -8.083 1.877 -5.459 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.626 0.182 -3.242 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.929 1.402 -4.632 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.515 2.926 -3.997 1.00 0.00 H new ATOM 20 N PRO A 3 -8.607 1.192 -1.129 1.00 0.00 N ATOM 21 CA PRO A 3 -9.188 1.767 0.085 1.00 0.00 C ATOM 22 C PRO A 3 -8.242 2.782 0.744 1.00 0.00 C ATOM 23 O PRO A 3 -7.027 2.738 0.553 1.00 0.00 O ATOM 24 CB PRO A 3 -9.495 0.581 1.005 1.00 0.00 C ATOM 25 CG PRO A 3 -8.466 -0.464 0.584 1.00 0.00 C ATOM 26 CD PRO A 3 -8.332 -0.226 -0.918 1.00 0.00 C ATOM 0 HA PRO A 3 -10.094 2.331 -0.138 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.389 0.849 2.056 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.514 0.220 0.869 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.516 -0.327 1.101 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.805 -1.476 0.804 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.332 -0.485 -1.266 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.034 -0.846 -1.475 1.00 0.00 H new ATOM 34 N ARG A 4 -8.810 3.690 1.550 1.00 0.00 N ATOM 35 CA ARG A 4 -8.108 4.847 2.141 1.00 0.00 C ATOM 36 C ARG A 4 -7.294 4.523 3.412 1.00 0.00 C ATOM 37 O ARG A 4 -6.872 5.425 4.141 1.00 0.00 O ATOM 38 CB ARG A 4 -9.118 5.985 2.390 1.00 0.00 C ATOM 39 CG ARG A 4 -9.797 6.474 1.098 1.00 0.00 C ATOM 40 CD ARG A 4 -10.738 7.648 1.388 1.00 0.00 C ATOM 41 NE ARG A 4 -11.399 8.118 0.156 1.00 0.00 N ATOM 42 CZ ARG A 4 -12.296 9.094 0.070 1.00 0.00 C ATOM 43 NH1 ARG A 4 -12.699 9.768 1.128 1.00 0.00 N ATOM 44 NH2 ARG A 4 -12.808 9.408 -1.101 1.00 0.00 N ATOM 0 H ARG A 4 -9.793 3.643 1.818 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.359 5.164 1.415 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.881 5.641 3.088 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.606 6.822 2.865 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.039 6.779 0.377 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.357 5.656 0.645 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.491 7.343 2.114 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.175 8.466 1.837 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.143 7.649 -0.713 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.320 9.546 2.049 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.390 10.512 1.026 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.516 8.903 -1.937 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.497 10.157 -1.172 1.00 0.00 H new ATOM 58 N ILE A 5 -7.075 3.239 3.698 1.00 0.00 N ATOM 59 CA ILE A 5 -6.284 2.736 4.839 1.00 0.00 C ATOM 60 C ILE A 5 -4.774 2.781 4.533 1.00 0.00 C ATOM 61 O ILE A 5 -4.350 2.489 3.410 1.00 0.00 O ATOM 62 CB ILE A 5 -6.789 1.326 5.248 1.00 0.00 C ATOM 63 CG1 ILE A 5 -6.172 0.788 6.558 1.00 0.00 C ATOM 64 CG2 ILE A 5 -6.569 0.273 4.143 1.00 0.00 C ATOM 65 CD1 ILE A 5 -6.448 1.659 7.789 1.00 0.00 C ATOM 0 H ILE A 5 -7.455 2.486 3.124 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.428 3.390 5.699 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.856 1.477 5.410 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.558 -0.215 6.743 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.094 0.696 6.427 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.940 -0.694 4.483 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.106 0.572 3.243 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.505 0.195 3.921 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.980 1.210 8.665 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.037 2.656 7.629 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.524 1.732 7.950 1.00 0.00 H new ATOM 77 N LEU A 6 -3.950 3.142 5.526 1.00 0.00 N ATOM 78 CA LEU A 6 -2.485 3.131 5.414 1.00 0.00 C ATOM 79 C LEU A 6 -1.943 1.703 5.595 1.00 0.00 C ATOM 80 O LEU A 6 -2.396 0.966 6.476 1.00 0.00 O ATOM 81 CB LEU A 6 -1.893 4.116 6.443 1.00 0.00 C ATOM 82 CG LEU A 6 -0.370 4.351 6.323 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.010 5.000 4.982 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.104 5.250 7.474 1.00 0.00 C ATOM 0 H LEU A 6 -4.285 3.453 6.438 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.183 3.457 4.419 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.402 5.074 6.340 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.110 3.745 7.445 1.00 0.00 H new ATOM 0 HG LEU A 6 0.118 3.378 6.374 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.089 5.146 4.942 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.299 4.351 4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.491 5.964 4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.178 5.415 7.388 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.415 6.207 7.426 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.114 4.767 8.426 1.00 0.00 H new ATOM 96 N MET A 7 -0.949 1.322 4.787 1.00 0.00 N ATOM 97 CA MET A 7 -0.332 -0.013 4.795 1.00 0.00 C ATOM 98 C MET A 7 1.109 0.082 4.285 1.00 0.00 C ATOM 99 O MET A 7 1.343 0.701 3.247 1.00 0.00 O ATOM 100 CB MET A 7 -1.182 -0.960 3.927 1.00 0.00 C ATOM 101 CG MET A 7 -0.684 -2.412 3.930 1.00 0.00 C ATOM 102 SD MET A 7 -0.720 -3.256 5.535 1.00 0.00 S ATOM 103 CE MET A 7 -2.513 -3.363 5.786 1.00 0.00 C ATOM 0 H MET A 7 -0.540 1.946 4.092 1.00 0.00 H new ATOM 0 HA MET A 7 -0.298 -0.412 5.809 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.212 -0.938 4.282 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.190 -0.590 2.902 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.288 -2.985 3.226 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.340 -2.426 3.556 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.724 -4.024 6.627 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.911 -2.370 5.996 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.983 -3.759 4.886 1.00 0.00 H new ATOM 113 N ARG A 8 2.072 -0.500 5.008 1.00 0.00 N ATOM 114 CA ARG A 8 3.494 -0.497 4.631 1.00 0.00 C ATOM 115 C ARG A 8 3.811 -1.668 3.685 1.00 0.00 C ATOM 116 O ARG A 8 3.200 -2.735 3.787 1.00 0.00 O ATOM 117 CB ARG A 8 4.360 -0.515 5.904 1.00 0.00 C ATOM 118 CG ARG A 8 5.787 -0.017 5.634 1.00 0.00 C ATOM 119 CD ARG A 8 6.586 0.109 6.935 1.00 0.00 C ATOM 120 NE ARG A 8 7.931 0.653 6.676 1.00 0.00 N ATOM 121 CZ ARG A 8 8.843 0.964 7.591 1.00 0.00 C ATOM 122 NH1 ARG A 8 8.626 0.793 8.879 1.00 0.00 N ATOM 123 NH2 ARG A 8 10.004 1.458 7.214 1.00 0.00 N ATOM 0 H ARG A 8 1.886 -0.993 5.882 1.00 0.00 H new ATOM 0 HA ARG A 8 3.727 0.414 4.080 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.896 0.110 6.667 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.399 -1.529 6.302 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.294 -0.706 4.958 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.749 0.950 5.133 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.055 0.758 7.631 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.670 -0.868 7.411 1.00 0.00 H new ATOM 0 HE ARG A 8 8.186 0.805 5.700 1.00 0.00 H new ATOM 0 HH11 ARG A 8 7.736 0.411 9.200 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.348 1.042 9.555 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.200 1.600 6.223 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.707 1.698 7.913 1.00 0.00 H new ATOM 137 N CYS A 9 4.759 -1.484 2.763 1.00 0.00 N ATOM 138 CA CYS A 9 5.020 -2.417 1.657 1.00 0.00 C ATOM 139 C CYS A 9 6.454 -2.365 1.103 1.00 0.00 C ATOM 140 O CYS A 9 7.189 -1.391 1.278 1.00 0.00 O ATOM 141 CB CYS A 9 4.015 -2.112 0.533 1.00 0.00 C ATOM 142 SG CYS A 9 4.169 -0.459 -0.194 1.00 0.00 S ATOM 0 H CYS A 9 5.377 -0.673 2.761 1.00 0.00 H new ATOM 0 HA CYS A 9 4.902 -3.426 2.051 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.137 -2.854 -0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.005 -2.228 0.926 1.00 0.00 H new ATOM 147 N LYS A 10 6.825 -3.434 0.393 1.00 0.00 N ATOM 148 CA LYS A 10 8.032 -3.547 -0.440 1.00 0.00 C ATOM 149 C LYS A 10 7.694 -3.916 -1.903 1.00 0.00 C ATOM 150 O LYS A 10 8.520 -3.708 -2.797 1.00 0.00 O ATOM 151 CB LYS A 10 9.027 -4.533 0.209 1.00 0.00 C ATOM 152 CG LYS A 10 8.498 -5.967 0.377 1.00 0.00 C ATOM 153 CD LYS A 10 9.577 -6.890 0.956 1.00 0.00 C ATOM 154 CE LYS A 10 9.012 -8.305 1.140 1.00 0.00 C ATOM 155 NZ LYS A 10 10.023 -9.231 1.714 1.00 0.00 N ATOM 0 H LYS A 10 6.267 -4.287 0.381 1.00 0.00 H new ATOM 0 HA LYS A 10 8.514 -2.570 -0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.933 -4.564 -0.396 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.311 -4.149 1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.628 -5.962 1.034 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.166 -6.351 -0.588 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.440 -6.917 0.290 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.925 -6.501 1.913 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.141 -8.267 1.794 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.672 -8.689 0.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.605 -10.177 1.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.844 -9.287 1.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.329 -8.878 2.643 1.00 0.00 H new ATOM 169 N GLN A 11 6.476 -4.407 -2.164 1.00 0.00 N ATOM 170 CA GLN A 11 5.902 -4.641 -3.492 1.00 0.00 C ATOM 171 C GLN A 11 4.365 -4.527 -3.447 1.00 0.00 C ATOM 172 O GLN A 11 3.760 -4.526 -2.377 1.00 0.00 O ATOM 173 CB GLN A 11 6.368 -6.004 -4.047 1.00 0.00 C ATOM 174 CG GLN A 11 5.952 -7.212 -3.188 1.00 0.00 C ATOM 175 CD GLN A 11 6.347 -8.534 -3.848 1.00 0.00 C ATOM 176 OE1 GLN A 11 5.542 -9.209 -4.482 1.00 0.00 O ATOM 177 NE2 GLN A 11 7.595 -8.952 -3.753 1.00 0.00 N ATOM 0 H GLN A 11 5.833 -4.664 -1.415 1.00 0.00 H new ATOM 0 HA GLN A 11 6.262 -3.871 -4.175 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.965 -6.131 -5.052 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.454 -5.994 -4.138 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.421 -7.140 -2.207 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.874 -7.192 -3.029 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.278 -8.404 -3.230 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.877 -9.823 -4.203 1.00 0.00 H new ATOM 186 N ASP A 12 3.718 -4.442 -4.613 1.00 0.00 N ATOM 187 CA ASP A 12 2.258 -4.251 -4.743 1.00 0.00 C ATOM 188 C ASP A 12 1.443 -5.412 -4.139 1.00 0.00 C ATOM 189 O ASP A 12 0.299 -5.230 -3.728 1.00 0.00 O ATOM 190 CB ASP A 12 1.903 -4.110 -6.232 1.00 0.00 C ATOM 191 CG ASP A 12 2.790 -3.106 -6.987 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.715 -1.890 -6.700 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.572 -3.548 -7.864 1.00 0.00 O ATOM 0 H ASP A 12 4.196 -4.504 -5.512 1.00 0.00 H new ATOM 0 HA ASP A 12 1.998 -3.351 -4.186 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.986 -5.086 -6.710 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.862 -3.800 -6.320 1.00 0.00 H new ATOM 198 N SER A 13 2.044 -6.603 -4.055 1.00 0.00 N ATOM 199 CA SER A 13 1.466 -7.805 -3.430 1.00 0.00 C ATOM 200 C SER A 13 1.222 -7.654 -1.913 1.00 0.00 C ATOM 201 O SER A 13 0.435 -8.412 -1.340 1.00 0.00 O ATOM 202 CB SER A 13 2.398 -9.011 -3.640 1.00 0.00 C ATOM 203 OG SER A 13 2.878 -9.126 -4.975 1.00 0.00 O ATOM 0 H SER A 13 2.978 -6.766 -4.432 1.00 0.00 H new ATOM 0 HA SER A 13 0.501 -7.954 -3.914 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.247 -8.927 -2.962 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.865 -9.924 -3.373 1.00 0.00 H new ATOM 0 HG SER A 13 3.858 -9.151 -4.969 1.00 0.00 H new ATOM 209 N ASP A 14 1.876 -6.689 -1.251 1.00 0.00 N ATOM 210 CA ASP A 14 1.646 -6.363 0.165 1.00 0.00 C ATOM 211 C ASP A 14 0.393 -5.486 0.368 1.00 0.00 C ATOM 212 O ASP A 14 -0.142 -5.407 1.477 1.00 0.00 O ATOM 213 CB ASP A 14 2.857 -5.607 0.733 1.00 0.00 C ATOM 214 CG ASP A 14 4.195 -6.349 0.600 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.289 -7.523 1.034 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.167 -5.719 0.117 1.00 0.00 O ATOM 0 H ASP A 14 2.589 -6.105 -1.689 1.00 0.00 H new ATOM 0 HA ASP A 14 1.497 -7.309 0.685 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.938 -4.645 0.227 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.676 -5.398 1.787 1.00 0.00 H new ATOM 221 N CYS A 15 -0.061 -4.808 -0.692 1.00 0.00 N ATOM 222 CA CYS A 15 -1.130 -3.812 -0.657 1.00 0.00 C ATOM 223 C CYS A 15 -2.537 -4.407 -0.852 1.00 0.00 C ATOM 224 O CYS A 15 -2.706 -5.556 -1.281 1.00 0.00 O ATOM 225 CB CYS A 15 -0.812 -2.725 -1.697 1.00 0.00 C ATOM 226 SG CYS A 15 0.741 -1.839 -1.408 1.00 0.00 S ATOM 0 H CYS A 15 0.321 -4.945 -1.628 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.160 -3.376 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.775 -3.185 -2.685 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.629 -2.004 -1.712 1.00 0.00 H new ATOM 231 N LEU A 16 -3.560 -3.605 -0.529 1.00 0.00 N ATOM 232 CA LEU A 16 -4.976 -3.954 -0.694 1.00 0.00 C ATOM 233 C LEU A 16 -5.374 -3.951 -2.187 1.00 0.00 C ATOM 234 O LEU A 16 -4.596 -3.556 -3.061 1.00 0.00 O ATOM 235 CB LEU A 16 -5.858 -3.005 0.159 1.00 0.00 C ATOM 236 CG LEU A 16 -5.685 -3.009 1.698 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.725 -4.426 2.286 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.428 -2.273 2.191 1.00 0.00 C ATOM 0 H LEU A 16 -3.422 -2.674 -0.137 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.141 -4.969 -0.332 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.682 -1.988 -0.190 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.900 -3.240 -0.057 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.545 -2.449 2.065 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.599 -4.375 3.368 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.684 -4.889 2.054 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.920 -5.022 1.855 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.381 -2.322 3.279 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.541 -2.744 1.768 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.470 -1.230 1.876 1.00 0.00 H new ATOM 250 N ALA A 17 -6.595 -4.395 -2.499 1.00 0.00 N ATOM 251 CA ALA A 17 -7.088 -4.503 -3.875 1.00 0.00 C ATOM 252 C ALA A 17 -7.100 -3.154 -4.616 1.00 0.00 C ATOM 253 O ALA A 17 -7.548 -2.139 -4.079 1.00 0.00 O ATOM 254 CB ALA A 17 -8.492 -5.096 -3.848 1.00 0.00 C ATOM 0 H ALA A 17 -7.274 -4.692 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.404 -5.151 -4.423 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.870 -5.182 -4.867 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.461 -6.084 -3.388 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.150 -4.447 -3.270 1.00 0.00 H new ATOM 260 N GLY A 18 -6.607 -3.149 -5.861 1.00 0.00 N ATOM 261 CA GLY A 18 -6.507 -1.957 -6.717 1.00 0.00 C ATOM 262 C GLY A 18 -5.361 -1.007 -6.346 1.00 0.00 C ATOM 263 O GLY A 18 -5.084 -0.072 -7.099 1.00 0.00 O ATOM 0 H GLY A 18 -6.258 -3.994 -6.313 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.378 -2.277 -7.751 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.448 -1.409 -6.668 1.00 0.00 H new ATOM 267 N CYS A 19 -4.694 -1.225 -5.209 1.00 0.00 N ATOM 268 CA CYS A 19 -3.564 -0.398 -4.754 1.00 0.00 C ATOM 269 C CYS A 19 -2.227 -0.732 -5.442 1.00 0.00 C ATOM 270 O CYS A 19 -2.045 -1.823 -5.990 1.00 0.00 O ATOM 271 CB CYS A 19 -3.369 -0.567 -3.243 1.00 0.00 C ATOM 272 SG CYS A 19 -4.800 -0.230 -2.187 1.00 0.00 S ATOM 0 H CYS A 19 -4.922 -1.987 -4.570 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.826 0.626 -5.019 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.043 -1.590 -3.056 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.556 0.088 -2.931 1.00 0.00 H new ATOM 277 N VAL A 20 -1.271 0.193 -5.342 1.00 0.00 N ATOM 278 CA VAL A 20 0.149 0.022 -5.694 1.00 0.00 C ATOM 279 C VAL A 20 1.034 0.351 -4.491 1.00 0.00 C ATOM 280 O VAL A 20 0.657 1.158 -3.642 1.00 0.00 O ATOM 281 CB VAL A 20 0.596 0.894 -6.893 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.081 0.412 -8.187 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.341 2.401 -6.715 1.00 0.00 C ATOM 0 H VAL A 20 -1.471 1.131 -4.996 1.00 0.00 H new ATOM 0 HA VAL A 20 0.262 -1.022 -5.987 1.00 0.00 H new ATOM 0 HB VAL A 20 1.677 0.770 -6.952 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.243 1.035 -9.021 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.197 -0.624 -8.379 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.163 0.484 -8.080 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.684 2.935 -7.601 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.726 2.576 -6.576 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.884 2.761 -5.841 1.00 0.00 H new ATOM 293 N CYS A 21 2.227 -0.242 -4.431 1.00 0.00 N ATOM 294 CA CYS A 21 3.262 0.131 -3.466 1.00 0.00 C ATOM 295 C CYS A 21 4.086 1.311 -4.008 1.00 0.00 C ATOM 296 O CYS A 21 4.929 1.149 -4.899 1.00 0.00 O ATOM 297 CB CYS A 21 4.137 -1.082 -3.138 1.00 0.00 C ATOM 298 SG CYS A 21 5.347 -0.755 -1.829 1.00 0.00 S ATOM 0 H CYS A 21 2.504 -1.000 -5.055 1.00 0.00 H new ATOM 0 HA CYS A 21 2.796 0.457 -2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.498 -1.911 -2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.663 -1.397 -4.039 1.00 0.00 H new ATOM 303 N GLY A 22 3.823 2.512 -3.483 1.00 0.00 N ATOM 304 CA GLY A 22 4.511 3.757 -3.853 1.00 0.00 C ATOM 305 C GLY A 22 5.976 3.832 -3.379 1.00 0.00 C ATOM 306 O GLY A 22 6.403 3.016 -2.553 1.00 0.00 O ATOM 0 H GLY A 22 3.107 2.651 -2.770 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.485 3.865 -4.937 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.962 4.601 -3.435 1.00 0.00 H new ATOM 310 N PRO A 23 6.755 4.818 -3.876 1.00 0.00 N ATOM 311 CA PRO A 23 8.188 4.956 -3.599 1.00 0.00 C ATOM 312 C PRO A 23 8.494 5.369 -2.149 1.00 0.00 C ATOM 313 O PRO A 23 9.612 5.159 -1.679 1.00 0.00 O ATOM 314 CB PRO A 23 8.688 6.006 -4.599 1.00 0.00 C ATOM 315 CG PRO A 23 7.459 6.878 -4.845 1.00 0.00 C ATOM 316 CD PRO A 23 6.315 5.866 -4.791 1.00 0.00 C ATOM 0 HA PRO A 23 8.693 3.997 -3.712 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.516 6.586 -4.192 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.044 5.545 -5.520 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.352 7.651 -4.084 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.507 7.384 -5.809 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.396 6.333 -4.438 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.106 5.459 -5.780 1.00 0.00 H new ATOM 324 N ASN A 24 7.508 5.906 -1.420 1.00 0.00 N ATOM 325 CA ASN A 24 7.581 6.165 0.024 1.00 0.00 C ATOM 326 C ASN A 24 7.608 4.890 0.901 1.00 0.00 C ATOM 327 O ASN A 24 7.852 4.985 2.108 1.00 0.00 O ATOM 328 CB ASN A 24 6.408 7.081 0.430 1.00 0.00 C ATOM 329 CG ASN A 24 5.010 6.498 0.214 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.823 5.432 -0.359 1.00 0.00 O ATOM 331 ND2 ASN A 24 3.982 7.190 0.669 1.00 0.00 N ATOM 0 H ASN A 24 6.614 6.180 -1.828 1.00 0.00 H new ATOM 0 HA ASN A 24 8.537 6.655 0.209 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.517 7.336 1.484 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.485 8.011 -0.132 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.033 6.837 0.543 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.136 8.078 1.146 1.00 0.00 H new ATOM 338 N GLY A 25 7.345 3.709 0.325 1.00 0.00 N ATOM 339 CA GLY A 25 7.263 2.426 1.039 1.00 0.00 C ATOM 340 C GLY A 25 5.885 2.137 1.643 1.00 0.00 C ATOM 341 O GLY A 25 5.772 1.219 2.457 1.00 0.00 O ATOM 0 H GLY A 25 7.179 3.616 -0.677 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.523 1.622 0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.007 2.417 1.836 1.00 0.00 H new ATOM 345 N PHE A 26 4.849 2.897 1.266 1.00 0.00 N ATOM 346 CA PHE A 26 3.457 2.666 1.667 1.00 0.00 C ATOM 347 C PHE A 26 2.515 2.550 0.455 1.00 0.00 C ATOM 348 O PHE A 26 2.794 3.022 -0.649 1.00 0.00 O ATOM 349 CB PHE A 26 2.988 3.766 2.634 1.00 0.00 C ATOM 350 CG PHE A 26 3.670 3.749 3.992 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.922 4.365 4.172 1.00 0.00 C ATOM 352 CD2 PHE A 26 3.044 3.121 5.086 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.551 4.339 5.430 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.662 3.107 6.348 1.00 0.00 C ATOM 355 CZ PHE A 26 4.922 3.710 6.520 1.00 0.00 C ATOM 0 H PHE A 26 4.959 3.709 0.659 1.00 0.00 H new ATOM 0 HA PHE A 26 3.419 1.708 2.186 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.158 4.737 2.169 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.912 3.667 2.781 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.402 4.860 3.341 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.083 2.647 4.954 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.518 4.802 5.559 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.170 2.634 7.185 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.405 3.690 7.486 1.00 0.00 H new ATOM 365 N CYS A 27 1.376 1.896 0.675 1.00 0.00 N ATOM 366 CA CYS A 27 0.354 1.627 -0.337 1.00 0.00 C ATOM 367 C CYS A 27 -0.525 2.851 -0.659 1.00 0.00 C ATOM 368 O CYS A 27 -0.817 3.675 0.214 1.00 0.00 O ATOM 369 CB CYS A 27 -0.507 0.458 0.147 1.00 0.00 C ATOM 370 SG CYS A 27 0.436 -1.062 0.449 1.00 0.00 S ATOM 0 H CYS A 27 1.130 1.526 1.593 1.00 0.00 H new ATOM 0 HA CYS A 27 0.861 1.377 -1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.016 0.749 1.066 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.280 0.255 -0.595 1.00 0.00 H new ATOM 375 N GLY A 28 -0.985 2.932 -1.912 1.00 0.00 N ATOM 376 CA GLY A 28 -1.931 3.935 -2.423 1.00 0.00 C ATOM 377 C GLY A 28 -2.297 3.718 -3.892 1.00 0.00 C ATOM 378 O GLY A 28 -2.668 4.714 -4.554 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.206 2.564 -4.367 1.00 0.00 O ATOM 0 H GLY A 28 -0.696 2.270 -2.632 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.839 3.910 -1.821 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.498 4.928 -2.305 1.00 0.00 H new TER 383 GLY A 28