USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 181 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=1.4) USER MOD Set 1.2: A 13 SER OG : rot 119:sc= 1.27 USER MOD Single : A 7 MET CE :methyl -167:sc=-0.000403 (180deg=-0.416) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.447 K(o=0.45,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.273 1.609 -4.620 1.00 0.00 N ATOM 11 CA CYS A 2 -7.537 1.392 -3.360 1.00 0.00 C ATOM 12 C CYS A 2 -8.270 1.998 -2.136 1.00 0.00 C ATOM 13 O CYS A 2 -8.656 3.174 -2.209 1.00 0.00 O ATOM 14 CB CYS A 2 -6.137 2.005 -3.502 1.00 0.00 C ATOM 15 SG CYS A 2 -5.027 1.701 -2.101 1.00 0.00 S ATOM 0 HA CYS A 2 -7.469 0.319 -3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.674 1.611 -4.407 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.239 3.081 -3.639 1.00 0.00 H new ATOM 20 N PRO A 3 -8.463 1.255 -1.021 1.00 0.00 N ATOM 21 CA PRO A 3 -9.054 1.789 0.209 1.00 0.00 C ATOM 22 C PRO A 3 -8.208 2.904 0.842 1.00 0.00 C ATOM 23 O PRO A 3 -7.002 2.996 0.608 1.00 0.00 O ATOM 24 CB PRO A 3 -9.197 0.599 1.168 1.00 0.00 C ATOM 25 CG PRO A 3 -9.236 -0.604 0.230 1.00 0.00 C ATOM 26 CD PRO A 3 -8.266 -0.183 -0.871 1.00 0.00 C ATOM 0 HA PRO A 3 -10.016 2.251 -0.012 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.360 0.540 1.864 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.105 0.672 1.767 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.915 -1.519 0.728 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.238 -0.786 -0.158 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.236 -0.414 -0.599 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.475 -0.709 -1.803 1.00 0.00 H new ATOM 34 N ARG A 4 -8.831 3.712 1.710 1.00 0.00 N ATOM 35 CA ARG A 4 -8.195 4.833 2.431 1.00 0.00 C ATOM 36 C ARG A 4 -7.256 4.414 3.586 1.00 0.00 C ATOM 37 O ARG A 4 -6.898 5.229 4.441 1.00 0.00 O ATOM 38 CB ARG A 4 -9.283 5.826 2.889 1.00 0.00 C ATOM 39 CG ARG A 4 -10.246 5.256 3.947 1.00 0.00 C ATOM 40 CD ARG A 4 -11.268 6.313 4.377 1.00 0.00 C ATOM 41 NE ARG A 4 -12.187 5.780 5.400 1.00 0.00 N ATOM 42 CZ ARG A 4 -13.154 6.453 6.014 1.00 0.00 C ATOM 43 NH1 ARG A 4 -13.398 7.722 5.752 1.00 0.00 N ATOM 44 NH2 ARG A 4 -13.899 5.850 6.916 1.00 0.00 N ATOM 0 H ARG A 4 -9.819 3.605 1.939 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.524 5.323 1.726 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.801 6.716 3.293 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.860 6.143 2.020 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.764 4.386 3.543 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.681 4.916 4.815 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.748 7.186 4.771 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -11.838 6.646 3.510 1.00 0.00 H new ATOM 0 HE ARG A 4 -12.069 4.801 5.661 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.836 8.217 5.059 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -14.149 8.209 6.242 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.733 4.869 7.142 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.642 6.363 7.389 1.00 0.00 H new ATOM 58 N ILE A 5 -6.884 3.136 3.645 1.00 0.00 N ATOM 59 CA ILE A 5 -6.085 2.507 4.712 1.00 0.00 C ATOM 60 C ILE A 5 -4.586 2.689 4.409 1.00 0.00 C ATOM 61 O ILE A 5 -4.105 2.243 3.363 1.00 0.00 O ATOM 62 CB ILE A 5 -6.479 1.011 4.847 1.00 0.00 C ATOM 63 CG1 ILE A 5 -7.974 0.879 5.237 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.584 0.294 5.880 1.00 0.00 C ATOM 65 CD1 ILE A 5 -8.518 -0.556 5.205 1.00 0.00 C ATOM 0 H ILE A 5 -7.142 2.472 2.915 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.289 2.987 5.669 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.328 0.531 3.880 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.111 1.283 6.240 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.568 1.494 4.561 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.881 -0.752 5.955 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.543 0.354 5.563 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.695 0.773 6.853 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.570 -0.553 5.491 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.417 -0.961 4.198 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.954 -1.175 5.903 1.00 0.00 H new ATOM 77 N LEU A 6 -3.842 3.314 5.330 1.00 0.00 N ATOM 78 CA LEU A 6 -2.379 3.411 5.265 1.00 0.00 C ATOM 79 C LEU A 6 -1.747 2.072 5.683 1.00 0.00 C ATOM 80 O LEU A 6 -2.140 1.483 6.695 1.00 0.00 O ATOM 81 CB LEU A 6 -1.906 4.582 6.150 1.00 0.00 C ATOM 82 CG LEU A 6 -0.389 4.871 6.089 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.057 5.320 4.689 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.033 5.963 7.108 1.00 0.00 C ATOM 0 H LEU A 6 -4.243 3.771 6.149 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.058 3.614 4.243 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.445 5.482 5.855 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.180 4.371 7.184 1.00 0.00 H new ATOM 0 HG LEU A 6 0.133 3.944 6.325 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.130 5.512 4.693 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.169 4.536 3.966 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.474 6.231 4.413 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.037 6.166 7.065 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.585 6.873 6.874 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.298 5.626 8.110 1.00 0.00 H new ATOM 96 N MET A 7 -0.758 1.601 4.917 1.00 0.00 N ATOM 97 CA MET A 7 -0.134 0.280 5.087 1.00 0.00 C ATOM 98 C MET A 7 1.265 0.272 4.463 1.00 0.00 C ATOM 99 O MET A 7 1.429 0.739 3.336 1.00 0.00 O ATOM 100 CB MET A 7 -1.054 -0.777 4.447 1.00 0.00 C ATOM 101 CG MET A 7 -0.560 -2.215 4.640 1.00 0.00 C ATOM 102 SD MET A 7 -1.693 -3.484 4.010 1.00 0.00 S ATOM 103 CE MET A 7 -3.034 -3.344 5.223 1.00 0.00 C ATOM 0 H MET A 7 -0.359 2.136 4.146 1.00 0.00 H new ATOM 0 HA MET A 7 -0.012 0.047 6.145 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.053 -0.684 4.874 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.143 -0.572 3.380 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.404 -2.326 4.143 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.392 -2.390 5.703 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.703 -4.199 5.127 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.614 -3.323 6.229 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.592 -2.425 5.044 1.00 0.00 H new ATOM 113 N ARG A 8 2.272 -0.229 5.187 1.00 0.00 N ATOM 114 CA ARG A 8 3.664 -0.292 4.716 1.00 0.00 C ATOM 115 C ARG A 8 3.893 -1.528 3.830 1.00 0.00 C ATOM 116 O ARG A 8 3.262 -2.569 4.035 1.00 0.00 O ATOM 117 CB ARG A 8 4.614 -0.244 5.927 1.00 0.00 C ATOM 118 CG ARG A 8 6.022 0.225 5.535 1.00 0.00 C ATOM 119 CD ARG A 8 6.911 0.409 6.768 1.00 0.00 C ATOM 120 NE ARG A 8 8.236 0.930 6.389 1.00 0.00 N ATOM 121 CZ ARG A 8 9.204 1.299 7.222 1.00 0.00 C ATOM 122 NH1 ARG A 8 9.070 1.214 8.530 1.00 0.00 N ATOM 123 NH2 ARG A 8 10.337 1.765 6.740 1.00 0.00 N ATOM 0 H ARG A 8 2.144 -0.606 6.126 1.00 0.00 H new ATOM 0 HA ARG A 8 3.878 0.572 4.087 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.205 0.428 6.682 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.674 -1.234 6.380 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.476 -0.503 4.862 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.955 1.166 4.989 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.433 1.095 7.467 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.025 -0.544 7.284 1.00 0.00 H new ATOM 0 HE ARG A 8 8.429 1.016 5.391 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.203 0.856 8.932 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.833 1.506 9.141 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.469 1.842 5.731 1.00 0.00 H new ATOM 0 HH22 ARG A 8 11.083 2.049 7.375 1.00 0.00 H new ATOM 137 N CYS A 9 4.788 -1.427 2.845 1.00 0.00 N ATOM 138 CA CYS A 9 4.978 -2.429 1.784 1.00 0.00 C ATOM 139 C CYS A 9 6.412 -2.478 1.230 1.00 0.00 C ATOM 140 O CYS A 9 7.180 -1.517 1.325 1.00 0.00 O ATOM 141 CB CYS A 9 3.976 -2.129 0.656 1.00 0.00 C ATOM 142 SG CYS A 9 4.130 -0.476 -0.073 1.00 0.00 S ATOM 0 H CYS A 9 5.417 -0.629 2.757 1.00 0.00 H new ATOM 0 HA CYS A 9 4.801 -3.413 2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.103 -2.872 -0.131 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.965 -2.247 1.046 1.00 0.00 H new ATOM 147 N LYS A 10 6.756 -3.616 0.621 1.00 0.00 N ATOM 148 CA LYS A 10 7.976 -3.833 -0.174 1.00 0.00 C ATOM 149 C LYS A 10 7.651 -3.965 -1.677 1.00 0.00 C ATOM 150 O LYS A 10 8.482 -3.621 -2.523 1.00 0.00 O ATOM 151 CB LYS A 10 8.683 -5.103 0.337 1.00 0.00 C ATOM 152 CG LYS A 10 9.178 -4.958 1.788 1.00 0.00 C ATOM 153 CD LYS A 10 9.964 -6.185 2.274 1.00 0.00 C ATOM 154 CE LYS A 10 9.082 -7.440 2.356 1.00 0.00 C ATOM 155 NZ LYS A 10 9.834 -8.607 2.888 1.00 0.00 N ATOM 0 H LYS A 10 6.169 -4.449 0.668 1.00 0.00 H new ATOM 0 HA LYS A 10 8.632 -2.971 -0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.997 -5.948 0.273 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.529 -5.330 -0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.810 -4.073 1.865 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.323 -4.797 2.444 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.798 -6.372 1.598 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.390 -5.977 3.255 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.222 -7.239 2.995 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.694 -7.678 1.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.206 -9.435 2.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.640 -8.814 2.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.182 -8.389 3.843 1.00 0.00 H new ATOM 169 N GLN A 11 6.441 -4.424 -2.011 1.00 0.00 N ATOM 170 CA GLN A 11 5.903 -4.550 -3.368 1.00 0.00 C ATOM 171 C GLN A 11 4.365 -4.467 -3.357 1.00 0.00 C ATOM 172 O GLN A 11 3.734 -4.523 -2.303 1.00 0.00 O ATOM 173 CB GLN A 11 6.408 -5.856 -4.020 1.00 0.00 C ATOM 174 CG GLN A 11 6.010 -7.134 -3.257 1.00 0.00 C ATOM 175 CD GLN A 11 6.412 -8.396 -4.022 1.00 0.00 C ATOM 176 OE1 GLN A 11 5.609 -9.024 -4.704 1.00 0.00 O ATOM 177 NE2 GLN A 11 7.661 -8.814 -3.962 1.00 0.00 N ATOM 0 H GLN A 11 5.775 -4.734 -1.303 1.00 0.00 H new ATOM 0 HA GLN A 11 6.262 -3.717 -3.972 1.00 0.00 H new ATOM 0 HB2 GLN A 11 6.019 -5.916 -5.036 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.495 -5.815 -4.097 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.486 -7.136 -2.276 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.933 -7.137 -3.089 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.343 -8.305 -3.400 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.945 -9.647 -4.478 1.00 0.00 H new ATOM 186 N ASP A 12 3.747 -4.350 -4.536 1.00 0.00 N ATOM 187 CA ASP A 12 2.289 -4.184 -4.701 1.00 0.00 C ATOM 188 C ASP A 12 1.483 -5.376 -4.146 1.00 0.00 C ATOM 189 O ASP A 12 0.330 -5.222 -3.746 1.00 0.00 O ATOM 190 CB ASP A 12 1.968 -4.017 -6.197 1.00 0.00 C ATOM 191 CG ASP A 12 2.868 -2.998 -6.912 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.758 -1.784 -6.630 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.697 -3.425 -7.753 1.00 0.00 O ATOM 0 H ASP A 12 4.250 -4.368 -5.423 1.00 0.00 H new ATOM 0 HA ASP A 12 1.998 -3.301 -4.132 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.066 -4.984 -6.691 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.928 -3.708 -6.304 1.00 0.00 H new ATOM 198 N SER A 13 2.099 -6.559 -4.093 1.00 0.00 N ATOM 199 CA SER A 13 1.529 -7.790 -3.521 1.00 0.00 C ATOM 200 C SER A 13 1.273 -7.701 -2.001 1.00 0.00 C ATOM 201 O SER A 13 0.496 -8.495 -1.464 1.00 0.00 O ATOM 202 CB SER A 13 2.473 -8.979 -3.775 1.00 0.00 C ATOM 203 OG SER A 13 2.934 -9.051 -5.120 1.00 0.00 O ATOM 0 H SER A 13 3.041 -6.695 -4.459 1.00 0.00 H new ATOM 0 HA SER A 13 0.568 -7.930 -4.017 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.331 -8.903 -3.107 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.956 -9.905 -3.525 1.00 0.00 H new ATOM 0 HG SER A 13 3.910 -8.968 -5.136 1.00 0.00 H new ATOM 209 N ASP A 14 1.903 -6.750 -1.296 1.00 0.00 N ATOM 210 CA ASP A 14 1.647 -6.478 0.126 1.00 0.00 C ATOM 211 C ASP A 14 0.384 -5.617 0.337 1.00 0.00 C ATOM 212 O ASP A 14 -0.185 -5.608 1.430 1.00 0.00 O ATOM 213 CB ASP A 14 2.848 -5.748 0.749 1.00 0.00 C ATOM 214 CG ASP A 14 4.171 -6.519 0.653 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.230 -7.688 1.108 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.167 -5.924 0.177 1.00 0.00 O ATOM 0 H ASP A 14 2.613 -6.141 -1.702 1.00 0.00 H new ATOM 0 HA ASP A 14 1.491 -7.442 0.610 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.967 -4.782 0.258 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.633 -5.547 1.798 1.00 0.00 H new ATOM 221 N CYS A 15 -0.046 -4.885 -0.698 1.00 0.00 N ATOM 222 CA CYS A 15 -1.135 -3.908 -0.647 1.00 0.00 C ATOM 223 C CYS A 15 -2.527 -4.518 -0.912 1.00 0.00 C ATOM 224 O CYS A 15 -2.661 -5.656 -1.377 1.00 0.00 O ATOM 225 CB CYS A 15 -0.811 -2.767 -1.626 1.00 0.00 C ATOM 226 SG CYS A 15 0.716 -1.864 -1.256 1.00 0.00 S ATOM 0 H CYS A 15 0.371 -4.961 -1.626 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.198 -3.521 0.370 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.739 -3.179 -2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.642 -2.062 -1.629 1.00 0.00 H new ATOM 231 N LEU A 16 -3.577 -3.741 -0.610 1.00 0.00 N ATOM 232 CA LEU A 16 -4.982 -4.123 -0.817 1.00 0.00 C ATOM 233 C LEU A 16 -5.376 -4.066 -2.309 1.00 0.00 C ATOM 234 O LEU A 16 -4.584 -3.675 -3.170 1.00 0.00 O ATOM 235 CB LEU A 16 -5.902 -3.242 0.065 1.00 0.00 C ATOM 236 CG LEU A 16 -5.512 -3.138 1.556 1.00 0.00 C ATOM 237 CD1 LEU A 16 -6.517 -2.254 2.304 1.00 0.00 C ATOM 238 CD2 LEU A 16 -5.436 -4.515 2.232 1.00 0.00 C ATOM 0 H LEU A 16 -3.471 -2.810 -0.207 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.110 -5.161 -0.510 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.922 -2.237 -0.356 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.917 -3.634 0.002 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.519 -2.690 1.599 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.232 -2.188 3.354 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.521 -1.256 1.865 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -7.513 -2.689 2.225 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.159 -4.392 3.279 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.408 -5.005 2.169 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.688 -5.127 1.728 1.00 0.00 H new ATOM 250 N ALA A 17 -6.617 -4.445 -2.628 1.00 0.00 N ATOM 251 CA ALA A 17 -7.134 -4.450 -3.998 1.00 0.00 C ATOM 252 C ALA A 17 -7.116 -3.055 -4.649 1.00 0.00 C ATOM 253 O ALA A 17 -7.515 -2.063 -4.034 1.00 0.00 O ATOM 254 CB ALA A 17 -8.556 -5.004 -3.986 1.00 0.00 C ATOM 0 H ALA A 17 -7.297 -4.760 -1.936 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.479 -5.081 -4.599 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.952 -5.013 -5.002 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.547 -6.020 -3.591 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.186 -4.376 -3.356 1.00 0.00 H new ATOM 260 N GLY A 18 -6.648 -2.984 -5.899 1.00 0.00 N ATOM 261 CA GLY A 18 -6.521 -1.742 -6.676 1.00 0.00 C ATOM 262 C GLY A 18 -5.352 -0.845 -6.247 1.00 0.00 C ATOM 263 O GLY A 18 -5.067 0.140 -6.928 1.00 0.00 O ATOM 0 H GLY A 18 -6.338 -3.808 -6.414 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.401 -1.997 -7.729 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.449 -1.176 -6.589 1.00 0.00 H new ATOM 267 N CYS A 19 -4.677 -1.162 -5.137 1.00 0.00 N ATOM 268 CA CYS A 19 -3.534 -0.388 -4.631 1.00 0.00 C ATOM 269 C CYS A 19 -2.202 -0.709 -5.331 1.00 0.00 C ATOM 270 O CYS A 19 -2.020 -1.794 -5.891 1.00 0.00 O ATOM 271 CB CYS A 19 -3.356 -0.645 -3.131 1.00 0.00 C ATOM 272 SG CYS A 19 -4.785 -0.319 -2.067 1.00 0.00 S ATOM 0 H CYS A 19 -4.909 -1.969 -4.558 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.770 0.656 -4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.065 -1.687 -2.998 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.525 -0.034 -2.779 1.00 0.00 H new ATOM 277 N VAL A 20 -1.251 0.219 -5.224 1.00 0.00 N ATOM 278 CA VAL A 20 0.168 0.058 -5.586 1.00 0.00 C ATOM 279 C VAL A 20 1.055 0.397 -4.388 1.00 0.00 C ATOM 280 O VAL A 20 0.684 1.219 -3.551 1.00 0.00 O ATOM 281 CB VAL A 20 0.596 0.928 -6.793 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.079 0.428 -8.082 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.320 2.432 -6.624 1.00 0.00 C ATOM 0 H VAL A 20 -1.454 1.152 -4.865 1.00 0.00 H new ATOM 0 HA VAL A 20 0.292 -0.985 -5.878 1.00 0.00 H new ATOM 0 HB VAL A 20 1.679 0.818 -6.856 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.233 1.050 -8.921 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.213 -0.605 -8.269 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.162 0.484 -7.971 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.651 2.965 -7.515 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.749 2.592 -6.481 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.862 2.806 -5.756 1.00 0.00 H new ATOM 293 N CYS A 21 2.238 -0.211 -4.315 1.00 0.00 N ATOM 294 CA CYS A 21 3.278 0.164 -3.355 1.00 0.00 C ATOM 295 C CYS A 21 4.121 1.314 -3.932 1.00 0.00 C ATOM 296 O CYS A 21 4.961 1.108 -4.816 1.00 0.00 O ATOM 297 CB CYS A 21 4.129 -1.063 -3.008 1.00 0.00 C ATOM 298 SG CYS A 21 5.331 -0.752 -1.691 1.00 0.00 S ATOM 0 H CYS A 21 2.505 -0.984 -4.925 1.00 0.00 H new ATOM 0 HA CYS A 21 2.826 0.520 -2.429 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.472 -1.878 -2.705 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.658 -1.394 -3.902 1.00 0.00 H new ATOM 303 N GLY A 22 3.864 2.540 -3.463 1.00 0.00 N ATOM 304 CA GLY A 22 4.508 3.768 -3.951 1.00 0.00 C ATOM 305 C GLY A 22 5.982 3.925 -3.520 1.00 0.00 C ATOM 306 O GLY A 22 6.451 3.167 -2.662 1.00 0.00 O ATOM 0 H GLY A 22 3.189 2.712 -2.718 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.456 3.784 -5.040 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.943 4.628 -3.592 1.00 0.00 H new ATOM 310 N PRO A 23 6.715 4.913 -4.084 1.00 0.00 N ATOM 311 CA PRO A 23 8.132 5.168 -3.793 1.00 0.00 C ATOM 312 C PRO A 23 8.446 5.442 -2.314 1.00 0.00 C ATOM 313 O PRO A 23 9.553 5.161 -1.859 1.00 0.00 O ATOM 314 CB PRO A 23 8.517 6.384 -4.645 1.00 0.00 C ATOM 315 CG PRO A 23 7.530 6.339 -5.806 1.00 0.00 C ATOM 316 CD PRO A 23 6.262 5.809 -5.144 1.00 0.00 C ATOM 0 HA PRO A 23 8.705 4.271 -4.028 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.429 7.312 -4.081 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.548 6.319 -4.993 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.376 7.324 -6.246 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.874 5.683 -6.606 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.662 6.624 -4.738 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.637 5.280 -5.863 1.00 0.00 H new ATOM 324 N ASN A 24 7.472 5.960 -1.555 1.00 0.00 N ATOM 325 CA ASN A 24 7.567 6.184 -0.106 1.00 0.00 C ATOM 326 C ASN A 24 7.616 4.892 0.746 1.00 0.00 C ATOM 327 O ASN A 24 7.892 4.965 1.947 1.00 0.00 O ATOM 328 CB ASN A 24 6.401 7.089 0.340 1.00 0.00 C ATOM 329 CG ASN A 24 4.997 6.517 0.118 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.801 5.442 -0.435 1.00 0.00 O ATOM 331 ND2 ASN A 24 3.973 7.231 0.546 1.00 0.00 N ATOM 0 H ASN A 24 6.572 6.243 -1.942 1.00 0.00 H new ATOM 0 HA ASN A 24 8.526 6.670 0.072 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.521 7.309 1.401 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.476 8.037 -0.193 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.022 6.887 0.416 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.133 8.127 1.007 1.00 0.00 H new ATOM 338 N GLY A 25 7.340 3.721 0.156 1.00 0.00 N ATOM 339 CA GLY A 25 7.272 2.428 0.850 1.00 0.00 C ATOM 340 C GLY A 25 5.916 2.142 1.505 1.00 0.00 C ATOM 341 O GLY A 25 5.833 1.237 2.333 1.00 0.00 O ATOM 0 H GLY A 25 7.153 3.645 -0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.495 1.633 0.138 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.047 2.397 1.615 1.00 0.00 H new ATOM 345 N PHE A 26 4.868 2.899 1.154 1.00 0.00 N ATOM 346 CA PHE A 26 3.491 2.685 1.613 1.00 0.00 C ATOM 347 C PHE A 26 2.509 2.500 0.442 1.00 0.00 C ATOM 348 O PHE A 26 2.729 2.955 -0.683 1.00 0.00 O ATOM 349 CB PHE A 26 3.048 3.842 2.525 1.00 0.00 C ATOM 350 CG PHE A 26 3.695 3.844 3.901 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.996 4.351 4.082 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.987 3.343 5.010 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.589 4.340 5.358 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.571 3.346 6.288 1.00 0.00 C ATOM 355 CZ PHE A 26 4.877 3.837 6.461 1.00 0.00 C ATOM 0 H PHE A 26 4.958 3.698 0.526 1.00 0.00 H new ATOM 0 HA PHE A 26 3.476 1.758 2.186 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.275 4.786 2.029 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.966 3.798 2.646 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.541 4.750 3.239 1.00 0.00 H new ATOM 0 HD2 PHE A 26 1.988 2.954 4.878 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.592 4.718 5.490 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.017 2.972 7.136 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.333 3.828 7.440 1.00 0.00 H new ATOM 365 N CYS A 27 1.400 1.817 0.725 1.00 0.00 N ATOM 366 CA CYS A 27 0.319 1.539 -0.220 1.00 0.00 C ATOM 367 C CYS A 27 -0.545 2.778 -0.518 1.00 0.00 C ATOM 368 O CYS A 27 -0.813 3.598 0.368 1.00 0.00 O ATOM 369 CB CYS A 27 -0.545 0.403 0.338 1.00 0.00 C ATOM 370 SG CYS A 27 0.358 -1.144 0.618 1.00 0.00 S ATOM 0 H CYS A 27 1.224 1.428 1.651 1.00 0.00 H new ATOM 0 HA CYS A 27 0.767 1.244 -1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.989 0.727 1.279 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.366 0.212 -0.353 1.00 0.00 H new ATOM 375 N GLY A 28 -1.020 2.880 -1.763 1.00 0.00 N ATOM 376 CA GLY A 28 -1.942 3.914 -2.257 1.00 0.00 C ATOM 377 C GLY A 28 -2.344 3.710 -3.718 1.00 0.00 C ATOM 378 O GLY A 28 -2.193 2.576 -4.228 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.805 4.694 -4.338 1.00 0.00 O ATOM 0 H GLY A 28 -0.761 2.213 -2.490 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.838 3.919 -1.637 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.473 4.892 -2.148 1.00 0.00 H new