USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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+ -129:sc= 0.0656 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 170:sc= 0.978 (180deg=0.884) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.278 K(o=0.28,f=-3!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.951 -3.257 12.179 1.00 0.00 N ATOM 2 CA GLY A 1 -7.662 -2.447 10.972 1.00 0.00 C ATOM 3 C GLY A 1 -8.061 -3.160 9.682 1.00 0.00 C ATOM 4 O GLY A 1 -8.400 -4.343 9.700 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.489 -2.685 12.861 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.510 -4.092 11.911 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.057 -3.564 12.613 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.194 -1.498 11.039 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.598 -2.214 10.941 1.00 0.00 H new ATOM 10 N VAL A 2 -8.011 -2.449 8.548 1.00 0.00 N ATOM 11 CA VAL A 2 -8.327 -2.943 7.191 1.00 0.00 C ATOM 12 C VAL A 2 -7.443 -2.207 6.183 1.00 0.00 C ATOM 13 O VAL A 2 -6.923 -1.132 6.486 1.00 0.00 O ATOM 14 CB VAL A 2 -9.819 -2.763 6.800 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.755 -3.661 7.624 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.302 -1.303 6.888 1.00 0.00 C ATOM 0 H VAL A 2 -7.737 -1.467 8.546 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.132 -4.015 7.183 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.866 -3.069 5.755 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.786 -3.496 7.311 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.490 -4.706 7.464 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.654 -3.418 8.682 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.352 -1.249 6.602 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.186 -0.942 7.910 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.710 -0.683 6.215 1.00 0.00 H new ATOM 26 N CYS A 3 -7.255 -2.772 4.990 1.00 0.00 N ATOM 27 CA CYS A 3 -6.552 -2.094 3.896 1.00 0.00 C ATOM 28 C CYS A 3 -7.565 -1.364 2.982 1.00 0.00 C ATOM 29 O CYS A 3 -8.409 -2.045 2.382 1.00 0.00 O ATOM 30 CB CYS A 3 -5.725 -3.135 3.121 1.00 0.00 C ATOM 31 SG CYS A 3 -4.903 -2.542 1.612 1.00 0.00 S ATOM 0 H CYS A 3 -7.583 -3.708 4.754 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.875 -1.337 4.291 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.964 -3.536 3.791 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.381 -3.963 2.851 1.00 0.00 H new ATOM 36 N PRO A 4 -7.526 -0.016 2.866 1.00 0.00 N ATOM 37 CA PRO A 4 -8.427 0.730 1.987 1.00 0.00 C ATOM 38 C PRO A 4 -8.113 0.473 0.507 1.00 0.00 C ATOM 39 O PRO A 4 -6.969 0.228 0.127 1.00 0.00 O ATOM 40 CB PRO A 4 -8.262 2.206 2.368 1.00 0.00 C ATOM 41 CG PRO A 4 -6.844 2.268 2.930 1.00 0.00 C ATOM 42 CD PRO A 4 -6.702 0.918 3.629 1.00 0.00 C ATOM 0 HA PRO A 4 -9.462 0.412 2.115 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -8.381 2.860 1.504 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.001 2.516 3.107 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.101 2.397 2.143 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.719 3.099 3.624 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.661 0.595 3.648 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.036 0.977 4.665 1.00 0.00 H new ATOM 50 N LYS A 5 -9.145 0.552 -0.341 1.00 0.00 N ATOM 51 CA LYS A 5 -9.107 0.164 -1.765 1.00 0.00 C ATOM 52 C LYS A 5 -8.422 1.176 -2.716 1.00 0.00 C ATOM 53 O LYS A 5 -8.568 1.097 -3.940 1.00 0.00 O ATOM 54 CB LYS A 5 -10.539 -0.204 -2.208 1.00 0.00 C ATOM 55 CG LYS A 5 -11.513 0.989 -2.217 1.00 0.00 C ATOM 56 CD LYS A 5 -12.908 0.549 -2.679 1.00 0.00 C ATOM 57 CE LYS A 5 -13.864 1.749 -2.685 1.00 0.00 C ATOM 58 NZ LYS A 5 -15.229 1.364 -3.131 1.00 0.00 N ATOM 0 H LYS A 5 -10.060 0.898 -0.051 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.453 -0.704 -1.846 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -10.500 -0.637 -3.208 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -10.929 -0.974 -1.542 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.575 1.421 -1.218 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.135 1.768 -2.879 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -12.849 0.116 -3.678 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.291 -0.228 -2.017 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.916 2.178 -1.684 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.471 2.524 -3.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.846 2.201 -3.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.183 0.978 -4.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.614 0.643 -2.488 1.00 0.00 H new ATOM 72 N ILE A 6 -7.698 2.148 -2.161 1.00 0.00 N ATOM 73 CA ILE A 6 -7.011 3.232 -2.893 1.00 0.00 C ATOM 74 C ILE A 6 -5.693 2.759 -3.537 1.00 0.00 C ATOM 75 O ILE A 6 -5.030 1.849 -3.032 1.00 0.00 O ATOM 76 CB ILE A 6 -6.788 4.462 -1.977 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.948 4.131 -0.718 1.00 0.00 C ATOM 78 CG2 ILE A 6 -8.152 5.073 -1.601 1.00 0.00 C ATOM 79 CD1 ILE A 6 -5.532 5.366 0.090 1.00 0.00 C ATOM 0 H ILE A 6 -7.564 2.212 -1.152 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.665 3.534 -3.711 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.205 5.194 -2.535 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.522 3.464 -0.075 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -5.053 3.589 -1.022 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.998 5.938 -0.957 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.674 5.383 -2.506 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.751 4.330 -1.074 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.947 5.054 0.956 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.930 6.025 -0.536 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.422 5.898 0.426 1.00 0.00 H new ATOM 91 N LEU A 7 -5.300 3.400 -4.646 1.00 0.00 N ATOM 92 CA LEU A 7 -4.032 3.151 -5.342 1.00 0.00 C ATOM 93 C LEU A 7 -2.940 4.065 -4.758 1.00 0.00 C ATOM 94 O LEU A 7 -2.727 5.189 -5.216 1.00 0.00 O ATOM 95 CB LEU A 7 -4.263 3.319 -6.860 1.00 0.00 C ATOM 96 CG LEU A 7 -3.058 2.932 -7.745 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.703 1.440 -7.638 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.367 3.271 -9.209 1.00 0.00 C ATOM 0 H LEU A 7 -5.867 4.121 -5.093 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.677 2.132 -5.191 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.120 2.712 -7.152 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.525 4.358 -7.061 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.200 3.502 -7.389 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.849 1.222 -8.280 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.451 1.199 -6.605 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.556 0.839 -7.953 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.516 2.998 -9.833 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.248 2.716 -9.533 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.557 4.340 -9.303 1.00 0.00 H new ATOM 110 N LYS A 8 -2.271 3.578 -3.709 1.00 0.00 N ATOM 111 CA LYS A 8 -1.266 4.305 -2.916 1.00 0.00 C ATOM 112 C LYS A 8 0.131 3.718 -3.191 1.00 0.00 C ATOM 113 O LYS A 8 0.332 2.516 -3.020 1.00 0.00 O ATOM 114 CB LYS A 8 -1.693 4.200 -1.432 1.00 0.00 C ATOM 115 CG LYS A 8 -1.212 5.332 -0.510 1.00 0.00 C ATOM 116 CD LYS A 8 0.294 5.326 -0.220 1.00 0.00 C ATOM 117 CE LYS A 8 0.631 6.425 0.797 1.00 0.00 C ATOM 118 NZ LYS A 8 2.075 6.421 1.148 1.00 0.00 N ATOM 0 H LYS A 8 -2.419 2.627 -3.372 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.208 5.359 -3.186 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.782 4.162 -1.390 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.325 3.254 -1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.477 6.288 -0.962 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.751 5.266 0.435 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.595 4.353 0.169 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.852 5.487 -1.142 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.358 7.397 0.387 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.036 6.282 1.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 2.300 7.273 1.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.293 5.575 1.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.644 6.412 0.277 1.00 0.00 H new ATOM 132 N LYS A 9 1.093 4.520 -3.659 1.00 0.00 N ATOM 133 CA LYS A 9 2.437 4.031 -4.023 1.00 0.00 C ATOM 134 C LYS A 9 3.293 3.693 -2.784 1.00 0.00 C ATOM 135 O LYS A 9 3.048 4.190 -1.682 1.00 0.00 O ATOM 136 CB LYS A 9 3.137 5.071 -4.919 1.00 0.00 C ATOM 137 CG LYS A 9 4.191 4.463 -5.858 1.00 0.00 C ATOM 138 CD LYS A 9 4.761 5.522 -6.810 1.00 0.00 C ATOM 139 CE LYS A 9 5.737 4.866 -7.795 1.00 0.00 C ATOM 140 NZ LYS A 9 6.301 5.853 -8.752 1.00 0.00 N ATOM 0 H LYS A 9 0.968 5.523 -3.798 1.00 0.00 H new ATOM 0 HA LYS A 9 2.321 3.099 -4.577 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.386 5.589 -5.516 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.614 5.820 -4.287 1.00 0.00 H new ATOM 0 HG2 LYS A 9 4.998 4.027 -5.269 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.744 3.654 -6.435 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.951 6.007 -7.355 1.00 0.00 H new ATOM 0 HD3 LYS A 9 5.272 6.298 -6.241 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.548 4.392 -7.242 1.00 0.00 H new ATOM 0 HE3 LYS A 9 5.223 4.078 -8.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 6.956 5.372 -9.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.530 6.288 -9.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.813 6.591 -8.228 1.00 0.00 H new ATOM 154 N CYS A 10 4.320 2.870 -2.978 1.00 0.00 N ATOM 155 CA CYS A 10 5.184 2.341 -1.907 1.00 0.00 C ATOM 156 C CYS A 10 6.516 1.741 -2.391 1.00 0.00 C ATOM 157 O CYS A 10 6.677 1.380 -3.561 1.00 0.00 O ATOM 158 CB CYS A 10 4.397 1.292 -1.098 1.00 0.00 C ATOM 159 SG CYS A 10 3.860 -0.162 -2.036 1.00 0.00 S ATOM 0 H CYS A 10 4.588 2.539 -3.905 1.00 0.00 H new ATOM 0 HA CYS A 10 5.461 3.195 -1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.017 0.959 -0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.518 1.772 -0.669 1.00 0.00 H new ATOM 164 N ARG A 11 7.456 1.609 -1.448 1.00 0.00 N ATOM 165 CA ARG A 11 8.717 0.861 -1.568 1.00 0.00 C ATOM 166 C ARG A 11 8.704 -0.363 -0.631 1.00 0.00 C ATOM 167 O ARG A 11 9.256 -1.411 -0.976 1.00 0.00 O ATOM 168 CB ARG A 11 9.883 1.816 -1.248 1.00 0.00 C ATOM 169 CG ARG A 11 11.261 1.176 -1.493 1.00 0.00 C ATOM 170 CD ARG A 11 12.408 2.184 -1.342 1.00 0.00 C ATOM 171 NE ARG A 11 12.554 2.662 0.047 1.00 0.00 N ATOM 172 CZ ARG A 11 13.347 3.647 0.457 1.00 0.00 C ATOM 173 NH1 ARG A 11 14.116 4.318 -0.376 1.00 0.00 N ATOM 174 NH2 ARG A 11 13.379 3.972 1.733 1.00 0.00 N ATOM 0 H ARG A 11 7.354 2.044 -0.531 1.00 0.00 H new ATOM 0 HA ARG A 11 8.840 0.483 -2.583 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.790 2.713 -1.860 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.814 2.131 -0.207 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.407 0.355 -0.791 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.287 0.747 -2.495 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.341 1.721 -1.665 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.230 3.035 -2.000 1.00 0.00 H new ATOM 0 HE ARG A 11 11.994 2.193 0.759 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.115 4.087 -1.370 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.713 5.068 -0.027 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.797 3.469 2.402 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.986 4.727 2.052 1.00 0.00 H new ATOM 188 N ARG A 12 8.029 -0.253 0.525 1.00 0.00 N ATOM 189 CA ARG A 12 7.813 -1.326 1.510 1.00 0.00 C ATOM 190 C ARG A 12 6.554 -1.058 2.352 1.00 0.00 C ATOM 191 O ARG A 12 5.895 -0.032 2.204 1.00 0.00 O ATOM 192 CB ARG A 12 9.097 -1.493 2.358 1.00 0.00 C ATOM 193 CG ARG A 12 9.293 -2.821 3.117 1.00 0.00 C ATOM 194 CD ARG A 12 9.348 -4.077 2.229 1.00 0.00 C ATOM 195 NE ARG A 12 8.014 -4.675 2.009 1.00 0.00 N ATOM 196 CZ ARG A 12 7.459 -5.039 0.860 1.00 0.00 C ATOM 197 NH1 ARG A 12 8.046 -4.862 -0.306 1.00 0.00 N ATOM 198 NH2 ARG A 12 6.261 -5.576 0.879 1.00 0.00 N ATOM 0 H ARG A 12 7.599 0.627 0.812 1.00 0.00 H new ATOM 0 HA ARG A 12 7.625 -2.272 1.003 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.954 -1.355 1.698 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.123 -0.684 3.088 1.00 0.00 H new ATOM 0 HG2 ARG A 12 10.217 -2.760 3.692 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.479 -2.936 3.833 1.00 0.00 H new ATOM 0 HD2 ARG A 12 9.790 -3.818 1.267 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.002 -4.816 2.691 1.00 0.00 H new ATOM 0 HE ARG A 12 7.450 -4.827 2.845 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.968 -4.428 -0.352 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.579 -5.159 -1.163 1.00 0.00 H new ATOM 0 HH21 ARG A 12 5.775 -5.706 1.766 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.817 -5.863 0.007 1.00 0.00 H new ATOM 212 N ASP A 13 6.192 -2.003 3.218 1.00 0.00 N ATOM 213 CA ASP A 13 4.914 -2.038 3.951 1.00 0.00 C ATOM 214 C ASP A 13 4.713 -0.835 4.888 1.00 0.00 C ATOM 215 O ASP A 13 3.582 -0.424 5.138 1.00 0.00 O ATOM 216 CB ASP A 13 4.832 -3.343 4.758 1.00 0.00 C ATOM 217 CG ASP A 13 5.161 -4.569 3.902 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.446 -4.809 2.906 1.00 0.00 O ATOM 219 OD2 ASP A 13 6.203 -5.218 4.148 1.00 0.00 O ATOM 0 H ASP A 13 6.796 -2.794 3.441 1.00 0.00 H new ATOM 0 HA ASP A 13 4.118 -1.987 3.208 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.523 -3.293 5.600 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.830 -3.450 5.174 1.00 0.00 H new ATOM 224 N SER A 14 5.807 -0.237 5.368 1.00 0.00 N ATOM 225 CA SER A 14 5.803 0.977 6.200 1.00 0.00 C ATOM 226 C SER A 14 5.234 2.217 5.477 1.00 0.00 C ATOM 227 O SER A 14 4.835 3.183 6.134 1.00 0.00 O ATOM 228 CB SER A 14 7.236 1.286 6.667 1.00 0.00 C ATOM 229 OG SER A 14 7.839 0.167 7.308 1.00 0.00 O ATOM 0 H SER A 14 6.746 -0.590 5.186 1.00 0.00 H new ATOM 0 HA SER A 14 5.148 0.770 7.046 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.841 1.583 5.810 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.219 2.132 7.354 1.00 0.00 H new ATOM 0 HG SER A 14 8.748 0.402 7.589 1.00 0.00 H new ATOM 235 N ASP A 15 5.170 2.205 4.138 1.00 0.00 N ATOM 236 CA ASP A 15 4.554 3.268 3.328 1.00 0.00 C ATOM 237 C ASP A 15 3.028 3.097 3.173 1.00 0.00 C ATOM 238 O ASP A 15 2.349 4.017 2.713 1.00 0.00 O ATOM 239 CB ASP A 15 5.182 3.279 1.924 1.00 0.00 C ATOM 240 CG ASP A 15 6.709 3.425 1.903 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.239 4.388 2.508 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.365 2.602 1.218 1.00 0.00 O ATOM 0 H ASP A 15 5.551 1.443 3.577 1.00 0.00 H new ATOM 0 HA ASP A 15 4.738 4.205 3.853 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.913 2.354 1.414 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.745 4.098 1.352 1.00 0.00 H new ATOM 247 N CYS A 16 2.486 1.923 3.512 1.00 0.00 N ATOM 248 CA CYS A 16 1.101 1.528 3.226 1.00 0.00 C ATOM 249 C CYS A 16 0.116 1.789 4.387 1.00 0.00 C ATOM 250 O CYS A 16 0.477 1.605 5.556 1.00 0.00 O ATOM 251 CB CYS A 16 1.100 0.069 2.753 1.00 0.00 C ATOM 252 SG CYS A 16 1.870 -0.167 1.133 1.00 0.00 S ATOM 0 H CYS A 16 3.011 1.202 4.006 1.00 0.00 H new ATOM 0 HA CYS A 16 0.721 2.168 2.430 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.624 -0.543 3.488 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.072 -0.291 2.713 1.00 0.00 H new ATOM 257 N PRO A 17 -1.125 2.228 4.073 1.00 0.00 N ATOM 258 CA PRO A 17 -2.083 2.717 5.061 1.00 0.00 C ATOM 259 C PRO A 17 -2.876 1.578 5.715 1.00 0.00 C ATOM 260 O PRO A 17 -3.190 0.574 5.074 1.00 0.00 O ATOM 261 CB PRO A 17 -2.986 3.662 4.267 1.00 0.00 C ATOM 262 CG PRO A 17 -3.075 2.987 2.902 1.00 0.00 C ATOM 263 CD PRO A 17 -1.652 2.469 2.726 1.00 0.00 C ATOM 0 HA PRO A 17 -1.593 3.216 5.897 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.967 3.766 4.730 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.559 4.662 4.195 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.809 2.181 2.890 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.357 3.687 2.116 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.643 1.552 2.137 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.038 3.196 2.194 1.00 0.00 H new ATOM 271 N GLY A 18 -3.223 1.737 6.996 1.00 0.00 N ATOM 272 CA GLY A 18 -4.026 0.758 7.739 1.00 0.00 C ATOM 273 C GLY A 18 -3.335 -0.606 7.818 1.00 0.00 C ATOM 274 O GLY A 18 -2.207 -0.712 8.303 1.00 0.00 O ATOM 0 H GLY A 18 -2.954 2.551 7.549 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.211 1.130 8.747 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.997 0.645 7.258 1.00 0.00 H new ATOM 278 N ALA A 19 -4.017 -1.649 7.332 1.00 0.00 N ATOM 279 CA ALA A 19 -3.502 -3.023 7.250 1.00 0.00 C ATOM 280 C ALA A 19 -2.876 -3.380 5.879 1.00 0.00 C ATOM 281 O ALA A 19 -2.536 -4.544 5.650 1.00 0.00 O ATOM 282 CB ALA A 19 -4.642 -3.980 7.627 1.00 0.00 C ATOM 0 H ALA A 19 -4.968 -1.560 6.975 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.674 -3.121 7.952 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.286 -5.009 7.574 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.978 -3.764 8.641 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.473 -3.847 6.934 1.00 0.00 H new ATOM 288 N CYS A 20 -2.740 -2.421 4.952 1.00 0.00 N ATOM 289 CA CYS A 20 -2.145 -2.662 3.627 1.00 0.00 C ATOM 290 C CYS A 20 -0.667 -3.096 3.699 1.00 0.00 C ATOM 291 O CYS A 20 0.094 -2.643 4.557 1.00 0.00 O ATOM 292 CB CYS A 20 -2.254 -1.406 2.750 1.00 0.00 C ATOM 293 SG CYS A 20 -3.896 -0.874 2.193 1.00 0.00 S ATOM 0 H CYS A 20 -3.039 -1.457 5.098 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.712 -3.483 3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.807 -0.578 3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.640 -1.567 1.864 1.00 0.00 H new ATOM 298 N ILE A 21 -0.246 -3.912 2.730 1.00 0.00 N ATOM 299 CA ILE A 21 1.150 -4.308 2.462 1.00 0.00 C ATOM 300 C ILE A 21 1.581 -3.833 1.067 1.00 0.00 C ATOM 301 O ILE A 21 0.738 -3.630 0.192 1.00 0.00 O ATOM 302 CB ILE A 21 1.329 -5.839 2.618 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.343 -6.655 1.748 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.220 -6.218 4.106 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.697 -8.144 1.647 1.00 0.00 C ATOM 0 H ILE A 21 -0.899 -4.340 2.074 1.00 0.00 H new ATOM 0 HA ILE A 21 1.795 -3.826 3.197 1.00 0.00 H new ATOM 0 HB ILE A 21 2.322 -6.098 2.252 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.660 -6.556 2.162 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.318 -6.228 0.746 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.346 -7.295 4.217 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.996 -5.702 4.671 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.241 -5.926 4.485 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.038 -8.651 1.022 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.687 -8.253 1.204 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.694 -8.587 2.643 1.00 0.00 H new ATOM 317 N CYS A 22 2.880 -3.655 0.833 1.00 0.00 N ATOM 318 CA CYS A 22 3.403 -3.203 -0.464 1.00 0.00 C ATOM 319 C CYS A 22 3.544 -4.380 -1.442 1.00 0.00 C ATOM 320 O CYS A 22 4.226 -5.365 -1.138 1.00 0.00 O ATOM 321 CB CYS A 22 4.732 -2.460 -0.260 1.00 0.00 C ATOM 322 SG CYS A 22 5.312 -1.558 -1.723 1.00 0.00 S ATOM 0 H CYS A 22 3.603 -3.819 1.534 1.00 0.00 H new ATOM 0 HA CYS A 22 2.694 -2.507 -0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.619 -1.757 0.565 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.496 -3.179 0.036 1.00 0.00 H new ATOM 327 N ARG A 23 2.890 -4.296 -2.605 1.00 0.00 N ATOM 328 CA ARG A 23 2.876 -5.347 -3.637 1.00 0.00 C ATOM 329 C ARG A 23 3.974 -5.124 -4.693 1.00 0.00 C ATOM 330 O ARG A 23 4.579 -4.051 -4.765 1.00 0.00 O ATOM 331 CB ARG A 23 1.473 -5.440 -4.274 1.00 0.00 C ATOM 332 CG ARG A 23 0.302 -5.540 -3.275 1.00 0.00 C ATOM 333 CD ARG A 23 0.450 -6.615 -2.190 1.00 0.00 C ATOM 334 NE ARG A 23 0.599 -7.966 -2.767 1.00 0.00 N ATOM 335 CZ ARG A 23 1.547 -8.863 -2.511 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.547 -8.629 -1.684 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.500 -10.036 -3.104 1.00 0.00 N ATOM 0 H ARG A 23 2.341 -3.476 -2.865 1.00 0.00 H new ATOM 0 HA ARG A 23 3.099 -6.302 -3.161 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.319 -4.563 -4.903 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.446 -6.311 -4.929 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.178 -4.572 -2.789 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.613 -5.736 -3.833 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.317 -6.388 -1.570 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.423 -6.594 -1.537 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.111 -8.245 -3.444 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.616 -7.729 -1.209 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.251 -9.348 -1.519 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.742 -10.250 -3.752 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.221 -10.732 -2.916 1.00 0.00 H new ATOM 351 N GLY A 24 4.222 -6.133 -5.539 1.00 0.00 N ATOM 352 CA GLY A 24 5.345 -6.168 -6.497 1.00 0.00 C ATOM 353 C GLY A 24 5.275 -5.133 -7.627 1.00 0.00 C ATOM 354 O GLY A 24 6.297 -4.835 -8.244 1.00 0.00 O ATOM 0 H GLY A 24 3.637 -6.968 -5.580 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.275 -6.019 -5.947 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.392 -7.163 -6.940 1.00 0.00 H new ATOM 358 N ASN A 25 4.097 -4.547 -7.872 1.00 0.00 N ATOM 359 CA ASN A 25 3.899 -3.424 -8.799 1.00 0.00 C ATOM 360 C ASN A 25 4.336 -2.048 -8.235 1.00 0.00 C ATOM 361 O ASN A 25 4.329 -1.059 -8.973 1.00 0.00 O ATOM 362 CB ASN A 25 2.426 -3.401 -9.254 1.00 0.00 C ATOM 363 CG ASN A 25 1.422 -3.011 -8.167 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.720 -2.981 -6.980 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.195 -2.702 -8.547 1.00 0.00 N ATOM 0 H ASN A 25 3.233 -4.847 -7.420 1.00 0.00 H new ATOM 0 HA ASN A 25 4.556 -3.593 -9.652 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.329 -2.703 -10.085 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.163 -4.388 -9.634 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.503 -2.439 -7.852 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.054 -2.727 -9.536 1.00 0.00 H new ATOM 372 N GLY A 26 4.700 -1.964 -6.945 1.00 0.00 N ATOM 373 CA GLY A 26 5.094 -0.724 -6.259 1.00 0.00 C ATOM 374 C GLY A 26 3.929 0.039 -5.622 1.00 0.00 C ATOM 375 O GLY A 26 4.078 1.222 -5.319 1.00 0.00 O ATOM 0 H GLY A 26 4.729 -2.780 -6.334 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.822 -0.966 -5.484 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.594 -0.070 -6.973 1.00 0.00 H new ATOM 379 N TYR A 27 2.772 -0.603 -5.428 1.00 0.00 N ATOM 380 CA TYR A 27 1.583 -0.022 -4.788 1.00 0.00 C ATOM 381 C TYR A 27 1.001 -0.927 -3.687 1.00 0.00 C ATOM 382 O TYR A 27 1.233 -2.136 -3.643 1.00 0.00 O ATOM 383 CB TYR A 27 0.523 0.320 -5.850 1.00 0.00 C ATOM 384 CG TYR A 27 0.864 1.520 -6.712 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.795 1.411 -7.763 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.256 2.760 -6.449 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.147 2.545 -8.518 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.594 3.897 -7.203 1.00 0.00 C ATOM 389 CZ TYR A 27 1.544 3.793 -8.245 1.00 0.00 C ATOM 390 OH TYR A 27 1.885 4.889 -8.977 1.00 0.00 O ATOM 0 H TYR A 27 2.631 -1.570 -5.720 1.00 0.00 H new ATOM 0 HA TYR A 27 1.895 0.897 -4.292 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.380 -0.547 -6.495 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.428 0.505 -5.350 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.240 0.454 -7.990 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.478 2.840 -5.660 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.879 2.461 -9.307 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.129 4.848 -6.987 1.00 0.00 H new ATOM 0 HH TYR A 27 1.377 5.665 -8.660 1.00 0.00 H new ATOM 400 N CYS A 28 0.257 -0.320 -2.761 1.00 0.00 N ATOM 401 CA CYS A 28 -0.313 -0.969 -1.577 1.00 0.00 C ATOM 402 C CYS A 28 -1.544 -1.835 -1.904 1.00 0.00 C ATOM 403 O CYS A 28 -2.366 -1.473 -2.752 1.00 0.00 O ATOM 404 CB CYS A 28 -0.653 0.128 -0.560 1.00 0.00 C ATOM 405 SG CYS A 28 0.796 1.094 -0.059 1.00 0.00 S ATOM 0 H CYS A 28 0.026 0.672 -2.816 1.00 0.00 H new ATOM 0 HA CYS A 28 0.421 -1.660 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.399 0.797 -0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.103 -0.327 0.322 1.00 0.00 H new ATOM 410 N GLY A 29 -1.682 -2.968 -1.207 1.00 0.00 N ATOM 411 CA GLY A 29 -2.804 -3.908 -1.335 1.00 0.00 C ATOM 412 C GLY A 29 -2.923 -4.877 -0.157 1.00 0.00 C ATOM 413 O GLY A 29 -2.289 -4.702 0.881 1.00 0.00 O ATOM 0 H GLY A 29 -0.994 -3.267 -0.516 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.732 -3.344 -1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.686 -4.480 -2.256 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.742 -5.908 -0.298 1.00 0.00 N TER 420 NH2 A 30