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= 0.683 X(o=1.3,f=1.2) USER MOD Set 1.2: A 13 SER OG : rot -159:sc= 0.613 USER MOD Single : A 1 GLY N :NH3+ -126:sc= 0.0527 (180deg=0) USER MOD Single : A 7 MET CE :methyl 168:sc= 0 (180deg=-0.18) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.433 K(o=0.43,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.218 1.012 -6.050 1.00 0.00 N ATOM 2 CA GLY A 1 -10.749 1.146 -6.192 1.00 0.00 C ATOM 3 C GLY A 1 -10.013 0.922 -4.875 1.00 0.00 C ATOM 4 O GLY A 1 -10.577 0.396 -3.913 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.572 0.319 -6.740 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.446 0.689 -5.088 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.669 1.933 -6.222 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.392 0.429 -6.931 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.513 2.140 -6.572 1.00 0.00 H new ATOM 10 N CYS A 2 -8.738 1.321 -4.812 1.00 0.00 N ATOM 11 CA CYS A 2 -7.877 1.152 -3.628 1.00 0.00 C ATOM 12 C CYS A 2 -8.389 1.946 -2.404 1.00 0.00 C ATOM 13 O CYS A 2 -8.523 3.174 -2.518 1.00 0.00 O ATOM 14 CB CYS A 2 -6.455 1.601 -3.986 1.00 0.00 C ATOM 15 SG CYS A 2 -5.293 1.602 -2.592 1.00 0.00 S ATOM 0 H CYS A 2 -8.265 1.778 -5.592 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.891 0.099 -3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.066 0.946 -4.766 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.500 2.606 -4.406 1.00 0.00 H new ATOM 20 N PRO A 3 -8.618 1.310 -1.233 1.00 0.00 N ATOM 21 CA PRO A 3 -9.064 2.004 -0.026 1.00 0.00 C ATOM 22 C PRO A 3 -7.954 2.899 0.542 1.00 0.00 C ATOM 23 O PRO A 3 -6.769 2.604 0.395 1.00 0.00 O ATOM 24 CB PRO A 3 -9.470 0.896 0.954 1.00 0.00 C ATOM 25 CG PRO A 3 -8.566 -0.268 0.559 1.00 0.00 C ATOM 26 CD PRO A 3 -8.466 -0.117 -0.958 1.00 0.00 C ATOM 0 HA PRO A 3 -9.899 2.675 -0.227 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.310 1.196 1.990 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.524 0.638 0.856 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.589 -0.202 1.038 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.996 -1.229 0.843 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.507 -0.485 -1.324 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.242 -0.696 -1.459 1.00 0.00 H new ATOM 34 N ARG A 4 -8.341 3.979 1.231 1.00 0.00 N ATOM 35 CA ARG A 4 -7.425 4.976 1.821 1.00 0.00 C ATOM 36 C ARG A 4 -6.784 4.502 3.146 1.00 0.00 C ATOM 37 O ARG A 4 -6.553 5.288 4.068 1.00 0.00 O ATOM 38 CB ARG A 4 -8.159 6.325 1.975 1.00 0.00 C ATOM 39 CG ARG A 4 -8.711 6.941 0.673 1.00 0.00 C ATOM 40 CD ARG A 4 -7.637 7.271 -0.377 1.00 0.00 C ATOM 41 NE ARG A 4 -7.321 6.112 -1.235 1.00 0.00 N ATOM 42 CZ ARG A 4 -6.210 5.918 -1.935 1.00 0.00 C ATOM 43 NH1 ARG A 4 -5.190 6.751 -1.913 1.00 0.00 N ATOM 44 NH2 ARG A 4 -6.111 4.856 -2.695 1.00 0.00 N ATOM 0 H ARG A 4 -9.324 4.194 1.401 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.587 5.108 1.136 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.987 6.189 2.670 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.474 7.040 2.431 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.431 6.250 0.235 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.255 7.853 0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.981 8.098 -0.998 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.730 7.606 0.126 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.032 5.383 -1.296 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.231 7.593 -1.338 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.359 6.554 -2.471 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.882 4.190 -2.744 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.263 4.695 -3.238 1.00 0.00 H new ATOM 58 N ILE A 5 -6.512 3.200 3.260 1.00 0.00 N ATOM 59 CA ILE A 5 -5.862 2.554 4.416 1.00 0.00 C ATOM 60 C ILE A 5 -4.342 2.763 4.317 1.00 0.00 C ATOM 61 O ILE A 5 -3.733 2.411 3.302 1.00 0.00 O ATOM 62 CB ILE A 5 -6.244 1.050 4.465 1.00 0.00 C ATOM 63 CG1 ILE A 5 -7.760 0.893 4.738 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.430 0.294 5.535 1.00 0.00 C ATOM 65 CD1 ILE A 5 -8.291 -0.532 4.535 1.00 0.00 C ATOM 0 H ILE A 5 -6.746 2.535 2.523 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.206 3.004 5.347 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.006 0.614 3.495 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.967 1.204 5.762 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.308 1.570 4.082 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.724 -0.756 5.541 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.367 0.372 5.306 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.623 0.731 6.515 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.360 -0.556 4.747 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.118 -0.841 3.504 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.773 -1.213 5.210 1.00 0.00 H new ATOM 77 N LEU A 6 -3.722 3.306 5.372 1.00 0.00 N ATOM 78 CA LEU A 6 -2.264 3.409 5.476 1.00 0.00 C ATOM 79 C LEU A 6 -1.674 2.021 5.773 1.00 0.00 C ATOM 80 O LEU A 6 -2.080 1.357 6.731 1.00 0.00 O ATOM 81 CB LEU A 6 -1.896 4.452 6.551 1.00 0.00 C ATOM 82 CG LEU A 6 -0.387 4.770 6.641 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.137 5.448 5.365 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.127 5.687 7.845 1.00 0.00 C ATOM 0 H LEU A 6 -4.219 3.686 6.178 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.835 3.751 4.534 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.438 5.375 6.345 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.238 4.092 7.521 1.00 0.00 H new ATOM 0 HG LEU A 6 0.143 3.825 6.760 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.202 5.653 5.473 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.021 4.789 4.512 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.398 6.384 5.204 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.938 5.911 7.908 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.687 6.614 7.723 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.447 5.187 8.759 1.00 0.00 H new ATOM 96 N MET A 7 -0.717 1.584 4.950 1.00 0.00 N ATOM 97 CA MET A 7 -0.167 0.221 4.962 1.00 0.00 C ATOM 98 C MET A 7 1.253 0.233 4.390 1.00 0.00 C ATOM 99 O MET A 7 1.468 0.810 3.324 1.00 0.00 O ATOM 100 CB MET A 7 -1.099 -0.684 4.130 1.00 0.00 C ATOM 101 CG MET A 7 -0.717 -2.170 4.165 1.00 0.00 C ATOM 102 SD MET A 7 -0.875 -2.984 5.779 1.00 0.00 S ATOM 103 CE MET A 7 -2.680 -2.973 5.950 1.00 0.00 C ATOM 0 H MET A 7 -0.292 2.180 4.240 1.00 0.00 H new ATOM 0 HA MET A 7 -0.111 -0.164 5.980 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.119 -0.573 4.496 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.093 -0.342 3.095 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.340 -2.704 3.447 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.315 -2.269 3.828 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.971 -3.619 6.778 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.021 -1.956 6.146 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.135 -3.337 5.029 1.00 0.00 H new ATOM 113 N ARG A 8 2.215 -0.387 5.082 1.00 0.00 N ATOM 114 CA ARG A 8 3.608 -0.507 4.619 1.00 0.00 C ATOM 115 C ARG A 8 3.766 -1.645 3.602 1.00 0.00 C ATOM 116 O ARG A 8 3.038 -2.640 3.651 1.00 0.00 O ATOM 117 CB ARG A 8 4.560 -0.707 5.810 1.00 0.00 C ATOM 118 CG ARG A 8 4.692 0.574 6.644 1.00 0.00 C ATOM 119 CD ARG A 8 5.647 0.379 7.826 1.00 0.00 C ATOM 120 NE ARG A 8 5.848 1.637 8.573 1.00 0.00 N ATOM 121 CZ ARG A 8 5.051 2.158 9.500 1.00 0.00 C ATOM 122 NH1 ARG A 8 3.924 1.581 9.866 1.00 0.00 N ATOM 123 NH2 ARG A 8 5.384 3.290 10.081 1.00 0.00 N ATOM 0 H ARG A 8 2.050 -0.825 5.988 1.00 0.00 H new ATOM 0 HA ARG A 8 3.872 0.424 4.117 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.191 -1.517 6.440 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.542 -1.008 5.446 1.00 0.00 H new ATOM 0 HG2 ARG A 8 5.054 1.385 6.012 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.711 0.872 7.013 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.248 -0.383 8.495 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.607 0.013 7.463 1.00 0.00 H new ATOM 0 HE ARG A 8 6.693 2.165 8.353 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.637 0.703 9.434 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.339 2.012 10.582 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.249 3.762 9.819 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.777 3.696 10.793 1.00 0.00 H new ATOM 137 N CYS A 9 4.739 -1.517 2.696 1.00 0.00 N ATOM 138 CA CYS A 9 4.950 -2.447 1.579 1.00 0.00 C ATOM 139 C CYS A 9 6.387 -2.451 1.032 1.00 0.00 C ATOM 140 O CYS A 9 7.128 -1.470 1.134 1.00 0.00 O ATOM 141 CB CYS A 9 3.954 -2.097 0.461 1.00 0.00 C ATOM 142 SG CYS A 9 4.153 -0.438 -0.243 1.00 0.00 S ATOM 0 H CYS A 9 5.414 -0.753 2.717 1.00 0.00 H new ATOM 0 HA CYS A 9 4.782 -3.455 1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.055 -2.830 -0.339 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.941 -2.191 0.853 1.00 0.00 H new ATOM 147 N LYS A 10 6.759 -3.577 0.420 1.00 0.00 N ATOM 148 CA LYS A 10 7.972 -3.770 -0.385 1.00 0.00 C ATOM 149 C LYS A 10 7.612 -3.926 -1.881 1.00 0.00 C ATOM 150 O LYS A 10 8.389 -3.535 -2.755 1.00 0.00 O ATOM 151 CB LYS A 10 8.706 -5.008 0.168 1.00 0.00 C ATOM 152 CG LYS A 10 10.072 -5.243 -0.494 1.00 0.00 C ATOM 153 CD LYS A 10 10.797 -6.430 0.152 1.00 0.00 C ATOM 154 CE LYS A 10 12.156 -6.649 -0.528 1.00 0.00 C ATOM 155 NZ LYS A 10 12.893 -7.791 0.072 1.00 0.00 N ATOM 0 H LYS A 10 6.194 -4.425 0.474 1.00 0.00 H new ATOM 0 HA LYS A 10 8.627 -2.902 -0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.845 -4.891 1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.081 -5.889 0.022 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.937 -5.430 -1.559 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.684 -4.345 -0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.940 -6.244 1.216 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.188 -7.330 0.064 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.005 -6.832 -1.592 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.756 -5.743 -0.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.806 -7.908 -0.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.059 -7.605 1.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.331 -8.660 -0.032 1.00 0.00 H new ATOM 169 N GLN A 11 6.416 -4.447 -2.170 1.00 0.00 N ATOM 170 CA GLN A 11 5.838 -4.612 -3.505 1.00 0.00 C ATOM 171 C GLN A 11 4.304 -4.489 -3.452 1.00 0.00 C ATOM 172 O GLN A 11 3.701 -4.528 -2.380 1.00 0.00 O ATOM 173 CB GLN A 11 6.296 -5.957 -4.110 1.00 0.00 C ATOM 174 CG GLN A 11 5.880 -7.195 -3.294 1.00 0.00 C ATOM 175 CD GLN A 11 6.470 -8.479 -3.881 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.619 -8.832 -3.638 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.738 -9.224 -4.687 1.00 0.00 N ATOM 0 H GLN A 11 5.791 -4.783 -1.437 1.00 0.00 H new ATOM 0 HA GLN A 11 6.196 -3.815 -4.157 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.888 -6.046 -5.117 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.382 -5.948 -4.206 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.212 -7.080 -2.262 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.793 -7.270 -3.273 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.780 -8.951 -4.904 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.131 -10.073 -5.093 1.00 0.00 H new ATOM 186 N ASP A 12 3.658 -4.351 -4.613 1.00 0.00 N ATOM 187 CA ASP A 12 2.201 -4.142 -4.739 1.00 0.00 C ATOM 188 C ASP A 12 1.378 -5.311 -4.160 1.00 0.00 C ATOM 189 O ASP A 12 0.235 -5.133 -3.742 1.00 0.00 O ATOM 190 CB ASP A 12 1.851 -3.968 -6.227 1.00 0.00 C ATOM 191 CG ASP A 12 2.767 -2.977 -6.966 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.647 -1.751 -6.743 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.618 -3.439 -7.765 1.00 0.00 O ATOM 0 H ASP A 12 4.137 -4.381 -5.513 1.00 0.00 H new ATOM 0 HA ASP A 12 1.946 -3.251 -4.165 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.907 -4.938 -6.720 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.819 -3.627 -6.311 1.00 0.00 H new ATOM 198 N SER A 13 1.972 -6.505 -4.106 1.00 0.00 N ATOM 199 CA SER A 13 1.395 -7.722 -3.515 1.00 0.00 C ATOM 200 C SER A 13 1.190 -7.632 -1.987 1.00 0.00 C ATOM 201 O SER A 13 0.424 -8.420 -1.425 1.00 0.00 O ATOM 202 CB SER A 13 2.307 -8.926 -3.815 1.00 0.00 C ATOM 203 OG SER A 13 2.846 -8.902 -5.136 1.00 0.00 O ATOM 0 H SER A 13 2.905 -6.660 -4.487 1.00 0.00 H new ATOM 0 HA SER A 13 0.411 -7.842 -3.969 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.125 -8.943 -3.095 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.741 -9.847 -3.676 1.00 0.00 H new ATOM 0 HG SER A 13 3.126 -9.806 -5.391 1.00 0.00 H new ATOM 209 N ASP A 14 1.850 -6.686 -1.302 1.00 0.00 N ATOM 210 CA ASP A 14 1.646 -6.411 0.130 1.00 0.00 C ATOM 211 C ASP A 14 0.415 -5.516 0.386 1.00 0.00 C ATOM 212 O ASP A 14 -0.089 -5.453 1.511 1.00 0.00 O ATOM 213 CB ASP A 14 2.887 -5.715 0.712 1.00 0.00 C ATOM 214 CG ASP A 14 4.192 -6.508 0.550 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.239 -7.695 0.956 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.186 -5.910 0.073 1.00 0.00 O ATOM 0 H ASP A 14 2.550 -6.082 -1.732 1.00 0.00 H new ATOM 0 HA ASP A 14 1.478 -7.372 0.616 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.004 -4.744 0.230 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.719 -5.527 1.772 1.00 0.00 H new ATOM 221 N CYS A 15 -0.057 -4.811 -0.647 1.00 0.00 N ATOM 222 CA CYS A 15 -1.127 -3.813 -0.572 1.00 0.00 C ATOM 223 C CYS A 15 -2.544 -4.401 -0.733 1.00 0.00 C ATOM 224 O CYS A 15 -2.724 -5.566 -1.110 1.00 0.00 O ATOM 225 CB CYS A 15 -0.834 -2.715 -1.610 1.00 0.00 C ATOM 226 SG CYS A 15 0.700 -1.797 -1.313 1.00 0.00 S ATOM 0 H CYS A 15 0.309 -4.924 -1.592 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.130 -3.391 0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.785 -3.170 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.667 -2.012 -1.623 1.00 0.00 H new ATOM 231 N LEU A 16 -3.563 -3.577 -0.441 1.00 0.00 N ATOM 232 CA LEU A 16 -4.982 -3.921 -0.612 1.00 0.00 C ATOM 233 C LEU A 16 -5.357 -3.989 -2.112 1.00 0.00 C ATOM 234 O LEU A 16 -4.551 -3.675 -2.993 1.00 0.00 O ATOM 235 CB LEU A 16 -5.883 -2.933 0.177 1.00 0.00 C ATOM 236 CG LEU A 16 -5.686 -2.774 1.705 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.582 -4.125 2.424 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.495 -1.879 2.089 1.00 0.00 C ATOM 0 H LEU A 16 -3.420 -2.636 -0.073 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.153 -4.914 -0.198 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.759 -1.948 -0.272 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.918 -3.231 0.011 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.589 -2.266 2.044 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.445 -3.959 3.492 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.496 -4.696 2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.731 -4.682 2.031 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.422 -1.816 3.175 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.575 -2.305 1.688 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.642 -0.881 1.677 1.00 0.00 H new ATOM 250 N ALA A 17 -6.589 -4.400 -2.422 1.00 0.00 N ATOM 251 CA ALA A 17 -7.063 -4.575 -3.799 1.00 0.00 C ATOM 252 C ALA A 17 -7.022 -3.275 -4.623 1.00 0.00 C ATOM 253 O ALA A 17 -7.465 -2.219 -4.165 1.00 0.00 O ATOM 254 CB ALA A 17 -8.487 -5.122 -3.761 1.00 0.00 C ATOM 0 H ALA A 17 -7.293 -4.623 -1.718 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.389 -5.274 -4.294 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.852 -5.257 -4.779 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.495 -6.081 -3.243 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.133 -4.419 -3.234 1.00 0.00 H new ATOM 260 N GLY A 18 -6.495 -3.358 -5.851 1.00 0.00 N ATOM 261 CA GLY A 18 -6.371 -2.232 -6.792 1.00 0.00 C ATOM 262 C GLY A 18 -5.259 -1.233 -6.445 1.00 0.00 C ATOM 263 O GLY A 18 -4.978 -0.337 -7.240 1.00 0.00 O ATOM 0 H GLY A 18 -6.133 -4.233 -6.230 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.188 -2.628 -7.791 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.322 -1.700 -6.830 1.00 0.00 H new ATOM 267 N CYS A 19 -4.632 -1.367 -5.272 1.00 0.00 N ATOM 268 CA CYS A 19 -3.567 -0.466 -4.800 1.00 0.00 C ATOM 269 C CYS A 19 -2.204 -0.695 -5.476 1.00 0.00 C ATOM 270 O CYS A 19 -1.943 -1.765 -6.034 1.00 0.00 O ATOM 271 CB CYS A 19 -3.389 -0.645 -3.289 1.00 0.00 C ATOM 272 SG CYS A 19 -4.858 -0.350 -2.277 1.00 0.00 S ATOM 0 H CYS A 19 -4.850 -2.113 -4.612 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.888 0.543 -5.060 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.042 -1.661 -3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.600 0.028 -2.954 1.00 0.00 H new ATOM 277 N VAL A 20 -1.317 0.296 -5.359 1.00 0.00 N ATOM 278 CA VAL A 20 0.111 0.205 -5.712 1.00 0.00 C ATOM 279 C VAL A 20 0.988 0.480 -4.491 1.00 0.00 C ATOM 280 O VAL A 20 0.602 1.238 -3.601 1.00 0.00 O ATOM 281 CB VAL A 20 0.529 1.163 -6.852 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.139 0.747 -8.173 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.233 2.649 -6.579 1.00 0.00 C ATOM 0 H VAL A 20 -1.577 1.217 -5.005 1.00 0.00 H new ATOM 0 HA VAL A 20 0.259 -0.814 -6.069 1.00 0.00 H new ATOM 0 HB VAL A 20 1.613 1.072 -6.919 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.165 1.431 -8.966 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.166 -0.267 -8.432 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.223 0.782 -8.060 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.558 3.247 -7.430 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.838 2.785 -6.428 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.769 2.968 -5.685 1.00 0.00 H new ATOM 293 N CYS A 21 2.182 -0.110 -4.461 1.00 0.00 N ATOM 294 CA CYS A 21 3.225 0.217 -3.488 1.00 0.00 C ATOM 295 C CYS A 21 4.077 1.384 -4.015 1.00 0.00 C ATOM 296 O CYS A 21 4.903 1.216 -4.920 1.00 0.00 O ATOM 297 CB CYS A 21 4.071 -1.025 -3.190 1.00 0.00 C ATOM 298 SG CYS A 21 5.303 -0.751 -1.893 1.00 0.00 S ATOM 0 H CYS A 21 2.456 -0.838 -5.120 1.00 0.00 H new ATOM 0 HA CYS A 21 2.771 0.535 -2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.414 -1.842 -2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.577 -1.340 -4.103 1.00 0.00 H new ATOM 303 N GLY A 22 3.854 2.582 -3.464 1.00 0.00 N ATOM 304 CA GLY A 22 4.566 3.815 -3.829 1.00 0.00 C ATOM 305 C GLY A 22 6.037 3.849 -3.369 1.00 0.00 C ATOM 306 O GLY A 22 6.448 3.022 -2.547 1.00 0.00 O ATOM 0 H GLY A 22 3.157 2.726 -2.734 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.532 3.935 -4.912 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.041 4.667 -3.397 1.00 0.00 H new ATOM 310 N PRO A 23 6.836 4.815 -3.871 1.00 0.00 N ATOM 311 CA PRO A 23 8.271 4.924 -3.591 1.00 0.00 C ATOM 312 C PRO A 23 8.580 5.331 -2.139 1.00 0.00 C ATOM 313 O PRO A 23 9.687 5.093 -1.660 1.00 0.00 O ATOM 314 CB PRO A 23 8.795 5.963 -4.589 1.00 0.00 C ATOM 315 CG PRO A 23 7.585 6.859 -4.839 1.00 0.00 C ATOM 316 CD PRO A 23 6.420 5.871 -4.786 1.00 0.00 C ATOM 0 HA PRO A 23 8.758 3.955 -3.704 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.633 6.526 -4.179 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.145 5.495 -5.509 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.492 7.636 -4.080 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.646 7.362 -5.804 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.510 6.358 -4.434 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.204 5.468 -5.775 1.00 0.00 H new ATOM 324 N ASN A 24 7.602 5.895 -1.420 1.00 0.00 N ATOM 325 CA ASN A 24 7.669 6.161 0.023 1.00 0.00 C ATOM 326 C ASN A 24 7.643 4.891 0.908 1.00 0.00 C ATOM 327 O ASN A 24 7.856 4.987 2.120 1.00 0.00 O ATOM 328 CB ASN A 24 6.526 7.122 0.409 1.00 0.00 C ATOM 329 CG ASN A 24 5.109 6.593 0.169 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.890 5.511 -0.359 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.101 7.355 0.551 1.00 0.00 N ATOM 0 H ASN A 24 6.718 6.187 -1.837 1.00 0.00 H new ATOM 0 HA ASN A 24 8.639 6.618 0.217 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.627 7.373 1.465 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.649 8.048 -0.152 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.141 7.042 0.406 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.282 8.257 0.991 1.00 0.00 H new ATOM 338 N GLY A 25 7.368 3.711 0.332 1.00 0.00 N ATOM 339 CA GLY A 25 7.247 2.433 1.049 1.00 0.00 C ATOM 340 C GLY A 25 5.857 2.176 1.641 1.00 0.00 C ATOM 341 O GLY A 25 5.712 1.249 2.442 1.00 0.00 O ATOM 0 H GLY A 25 7.220 3.617 -0.673 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.495 1.621 0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.983 2.409 1.853 1.00 0.00 H new ATOM 345 N PHE A 26 4.848 2.975 1.266 1.00 0.00 N ATOM 346 CA PHE A 26 3.447 2.795 1.656 1.00 0.00 C ATOM 347 C PHE A 26 2.525 2.570 0.443 1.00 0.00 C ATOM 348 O PHE A 26 2.805 2.987 -0.683 1.00 0.00 O ATOM 349 CB PHE A 26 2.960 4.003 2.472 1.00 0.00 C ATOM 350 CG PHE A 26 3.621 4.175 3.826 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.797 4.940 3.951 1.00 0.00 C ATOM 352 CD2 PHE A 26 3.040 3.602 4.974 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.388 5.129 5.214 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.619 3.808 6.240 1.00 0.00 C ATOM 355 CZ PHE A 26 4.795 4.568 6.359 1.00 0.00 C ATOM 0 H PHE A 26 4.991 3.787 0.666 1.00 0.00 H new ATOM 0 HA PHE A 26 3.399 1.897 2.272 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.126 4.907 1.887 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.884 3.912 2.620 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.247 5.383 3.075 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.147 3.002 4.882 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.297 5.705 5.304 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.160 3.382 7.120 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.243 4.721 7.330 1.00 0.00 H new ATOM 365 N CYS A 27 1.391 1.918 0.693 1.00 0.00 N ATOM 366 CA CYS A 27 0.337 1.653 -0.291 1.00 0.00 C ATOM 367 C CYS A 27 -0.526 2.891 -0.607 1.00 0.00 C ATOM 368 O CYS A 27 -0.701 3.778 0.236 1.00 0.00 O ATOM 369 CB CYS A 27 -0.538 0.511 0.229 1.00 0.00 C ATOM 370 SG CYS A 27 0.377 -1.021 0.543 1.00 0.00 S ATOM 0 H CYS A 27 1.171 1.546 1.617 1.00 0.00 H new ATOM 0 HA CYS A 27 0.818 1.377 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.025 0.829 1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.327 0.311 -0.496 1.00 0.00 H new ATOM 375 N GLY A 28 -1.112 2.919 -1.810 1.00 0.00 N ATOM 376 CA GLY A 28 -2.057 3.944 -2.282 1.00 0.00 C ATOM 377 C GLY A 28 -2.729 3.604 -3.613 1.00 0.00 C ATOM 378 O GLY A 28 -3.642 4.371 -3.996 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.349 2.588 -4.242 1.00 0.00 O ATOM 0 H GLY A 28 -0.935 2.200 -2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.827 4.090 -1.525 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.528 4.891 -2.385 1.00 0.00 H new TER 383 GLY A 28