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= 0.678 X(o=1.3,f=1.2) USER MOD Set 1.2: A 13 SER OG : rot -150:sc= 0.609 USER MOD Single : A 7 MET CE :methyl 169:sc= 0 (180deg=-0.145) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.44 K(o=0.44,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.500 1.181 -4.889 1.00 0.00 N ATOM 11 CA CYS A 2 -7.759 1.108 -3.615 1.00 0.00 C ATOM 12 C CYS A 2 -8.559 1.722 -2.438 1.00 0.00 C ATOM 13 O CYS A 2 -8.996 2.875 -2.565 1.00 0.00 O ATOM 14 CB CYS A 2 -6.412 1.823 -3.798 1.00 0.00 C ATOM 15 SG CYS A 2 -5.273 1.736 -2.386 1.00 0.00 S ATOM 0 HA CYS A 2 -7.597 0.061 -3.359 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.913 1.400 -4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.606 2.872 -4.020 1.00 0.00 H new ATOM 20 N PRO A 3 -8.764 1.004 -1.309 1.00 0.00 N ATOM 21 CA PRO A 3 -9.476 1.535 -0.146 1.00 0.00 C ATOM 22 C PRO A 3 -8.660 2.616 0.576 1.00 0.00 C ATOM 23 O PRO A 3 -7.430 2.639 0.506 1.00 0.00 O ATOM 24 CB PRO A 3 -9.755 0.331 0.761 1.00 0.00 C ATOM 25 CG PRO A 3 -8.630 -0.640 0.417 1.00 0.00 C ATOM 26 CD PRO A 3 -8.407 -0.391 -1.073 1.00 0.00 C ATOM 0 HA PRO A 3 -10.403 2.027 -0.442 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.737 0.609 1.815 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.735 -0.103 0.562 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.731 -0.439 0.999 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.914 -1.674 0.616 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.369 -0.579 -1.348 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.023 -1.058 -1.676 1.00 0.00 H new ATOM 34 N ARG A 4 -9.359 3.508 1.292 1.00 0.00 N ATOM 35 CA ARG A 4 -8.753 4.599 2.063 1.00 0.00 C ATOM 36 C ARG A 4 -8.211 4.078 3.405 1.00 0.00 C ATOM 37 O ARG A 4 -8.915 4.056 4.419 1.00 0.00 O ATOM 38 CB ARG A 4 -9.772 5.743 2.218 1.00 0.00 C ATOM 39 CG ARG A 4 -9.138 7.008 2.817 1.00 0.00 C ATOM 40 CD ARG A 4 -10.166 8.142 2.916 1.00 0.00 C ATOM 41 NE ARG A 4 -9.575 9.357 3.509 1.00 0.00 N ATOM 42 CZ ARG A 4 -8.885 10.304 2.881 1.00 0.00 C ATOM 43 NH1 ARG A 4 -8.629 10.250 1.589 1.00 0.00 N ATOM 44 NH2 ARG A 4 -8.433 11.337 3.559 1.00 0.00 N ATOM 0 H ARG A 4 -10.377 3.490 1.352 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.892 5.003 1.530 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.201 5.980 1.244 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.592 5.413 2.856 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.739 6.786 3.807 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.298 7.326 2.199 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.553 8.372 1.923 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -11.012 7.816 3.520 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.711 9.484 4.512 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.964 9.462 1.035 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.096 10.997 1.143 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.613 11.408 4.561 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.903 12.067 3.083 1.00 0.00 H new ATOM 58 N ILE A 5 -6.948 3.647 3.404 1.00 0.00 N ATOM 59 CA ILE A 5 -6.218 3.075 4.552 1.00 0.00 C ATOM 60 C ILE A 5 -4.697 3.154 4.316 1.00 0.00 C ATOM 61 O ILE A 5 -4.230 2.970 3.187 1.00 0.00 O ATOM 62 CB ILE A 5 -6.712 1.627 4.841 1.00 0.00 C ATOM 63 CG1 ILE A 5 -6.117 0.993 6.117 1.00 0.00 C ATOM 64 CG2 ILE A 5 -6.460 0.666 3.664 1.00 0.00 C ATOM 65 CD1 ILE A 5 -6.432 1.765 7.406 1.00 0.00 C ATOM 0 H ILE A 5 -6.372 3.687 2.563 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.428 3.664 5.445 1.00 0.00 H new ATOM 0 HB ILE A 5 -7.783 1.756 4.994 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.495 -0.025 6.214 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -5.035 0.922 6.004 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -6.824 -0.328 3.922 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.986 1.027 2.780 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.391 0.618 3.456 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.979 1.255 8.256 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -6.030 2.775 7.333 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.512 1.814 7.546 1.00 0.00 H new ATOM 77 N LEU A 6 -3.920 3.438 5.369 1.00 0.00 N ATOM 78 CA LEU A 6 -2.452 3.446 5.327 1.00 0.00 C ATOM 79 C LEU A 6 -1.907 2.033 5.597 1.00 0.00 C ATOM 80 O LEU A 6 -2.376 1.343 6.506 1.00 0.00 O ATOM 81 CB LEU A 6 -1.927 4.481 6.343 1.00 0.00 C ATOM 82 CG LEU A 6 -0.408 4.748 6.271 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.002 5.380 4.930 1.00 0.00 C ATOM 84 CD2 LEU A 6 0.006 5.682 7.417 1.00 0.00 C ATOM 0 H LEU A 6 -4.299 3.672 6.287 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.102 3.736 4.336 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.455 5.422 6.187 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.174 4.140 7.348 1.00 0.00 H new ATOM 0 HG LEU A 6 0.100 3.788 6.360 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.078 5.551 4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.265 4.708 4.114 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.517 6.330 4.802 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.079 5.869 7.364 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.532 6.626 7.329 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.234 5.215 8.372 1.00 0.00 H new ATOM 96 N MET A 7 -0.903 1.610 4.822 1.00 0.00 N ATOM 97 CA MET A 7 -0.324 0.258 4.872 1.00 0.00 C ATOM 98 C MET A 7 1.115 0.283 4.347 1.00 0.00 C ATOM 99 O MET A 7 1.369 0.904 3.315 1.00 0.00 O ATOM 100 CB MET A 7 -1.214 -0.687 4.039 1.00 0.00 C ATOM 101 CG MET A 7 -0.785 -2.159 4.099 1.00 0.00 C ATOM 102 SD MET A 7 -0.874 -2.943 5.732 1.00 0.00 S ATOM 103 CE MET A 7 -2.673 -2.974 5.956 1.00 0.00 C ATOM 0 H MET A 7 -0.459 2.209 4.126 1.00 0.00 H new ATOM 0 HA MET A 7 -0.289 -0.103 5.900 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.243 -0.604 4.389 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.204 -0.358 3.000 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.409 -2.728 3.410 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.240 -2.234 3.737 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.922 -3.596 6.816 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.036 -1.960 6.124 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.144 -3.385 5.063 1.00 0.00 H new ATOM 113 N ARG A 8 2.051 -0.375 5.040 1.00 0.00 N ATOM 114 CA ARG A 8 3.458 -0.498 4.619 1.00 0.00 C ATOM 115 C ARG A 8 3.639 -1.615 3.581 1.00 0.00 C ATOM 116 O ARG A 8 2.895 -2.600 3.581 1.00 0.00 O ATOM 117 CB ARG A 8 4.363 -0.756 5.836 1.00 0.00 C ATOM 118 CG ARG A 8 4.460 0.479 6.746 1.00 0.00 C ATOM 119 CD ARG A 8 5.389 0.252 7.947 1.00 0.00 C ATOM 120 NE ARG A 8 4.885 -0.794 8.860 1.00 0.00 N ATOM 121 CZ ARG A 8 3.957 -0.658 9.802 1.00 0.00 C ATOM 122 NH1 ARG A 8 3.350 0.490 10.032 1.00 0.00 N ATOM 123 NH2 ARG A 8 3.620 -1.696 10.538 1.00 0.00 N ATOM 0 H ARG A 8 1.853 -0.845 5.923 1.00 0.00 H new ATOM 0 HA ARG A 8 3.747 0.444 4.154 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.973 -1.599 6.407 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.360 -1.036 5.495 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.823 1.327 6.165 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.465 0.741 7.105 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.379 -0.029 7.589 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.502 1.186 8.497 1.00 0.00 H new ATOM 0 HE ARG A 8 5.294 -1.723 8.756 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.588 1.313 9.478 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.643 0.555 10.764 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.070 -2.598 10.384 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.909 -1.598 11.262 1.00 0.00 H new ATOM 137 N CYS A 9 4.650 -1.489 2.716 1.00 0.00 N ATOM 138 CA CYS A 9 4.897 -2.416 1.602 1.00 0.00 C ATOM 139 C CYS A 9 6.345 -2.411 1.083 1.00 0.00 C ATOM 140 O CYS A 9 7.084 -1.433 1.215 1.00 0.00 O ATOM 141 CB CYS A 9 3.925 -2.077 0.460 1.00 0.00 C ATOM 142 SG CYS A 9 4.137 -0.423 -0.253 1.00 0.00 S ATOM 0 H CYS A 9 5.330 -0.731 2.769 1.00 0.00 H new ATOM 0 HA CYS A 9 4.730 -3.424 1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.045 -2.817 -0.332 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.904 -2.169 0.831 1.00 0.00 H new ATOM 147 N LYS A 10 6.726 -3.526 0.456 1.00 0.00 N ATOM 148 CA LYS A 10 7.953 -3.709 -0.332 1.00 0.00 C ATOM 149 C LYS A 10 7.615 -3.876 -1.830 1.00 0.00 C ATOM 150 O LYS A 10 8.398 -3.476 -2.696 1.00 0.00 O ATOM 151 CB LYS A 10 8.691 -4.937 0.237 1.00 0.00 C ATOM 152 CG LYS A 10 10.069 -5.163 -0.406 1.00 0.00 C ATOM 153 CD LYS A 10 10.790 -6.349 0.255 1.00 0.00 C ATOM 154 CE LYS A 10 12.138 -6.665 -0.413 1.00 0.00 C ATOM 155 NZ LYS A 10 13.160 -5.610 -0.173 1.00 0.00 N ATOM 0 H LYS A 10 6.158 -4.373 0.484 1.00 0.00 H new ATOM 0 HA LYS A 10 8.598 -2.833 -0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.815 -4.813 1.313 1.00 0.00 H new ATOM 0 HB3 LYS A 10 8.077 -5.825 0.087 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.951 -5.352 -1.473 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.674 -4.262 -0.307 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.954 -6.128 1.310 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.150 -7.230 0.209 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.510 -7.618 -0.037 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.988 -6.782 -1.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.048 -5.873 -0.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.820 -4.704 -0.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.326 -5.514 0.849 1.00 0.00 H new ATOM 169 N GLN A 11 6.431 -4.418 -2.136 1.00 0.00 N ATOM 170 CA GLN A 11 5.870 -4.587 -3.479 1.00 0.00 C ATOM 171 C GLN A 11 4.335 -4.477 -3.442 1.00 0.00 C ATOM 172 O GLN A 11 3.721 -4.524 -2.376 1.00 0.00 O ATOM 173 CB GLN A 11 6.347 -5.926 -4.081 1.00 0.00 C ATOM 174 CG GLN A 11 5.933 -7.170 -3.273 1.00 0.00 C ATOM 175 CD GLN A 11 6.536 -8.448 -3.862 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.688 -8.791 -3.615 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.813 -9.197 -4.671 1.00 0.00 N ATOM 0 H GLN A 11 5.804 -4.770 -1.412 1.00 0.00 H new ATOM 0 HA GLN A 11 6.229 -3.787 -4.126 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.952 -6.017 -5.093 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.434 -5.907 -4.164 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.256 -7.057 -2.238 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.846 -7.252 -3.260 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.853 -8.931 -4.890 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.214 -10.042 -5.078 1.00 0.00 H new ATOM 186 N ASP A 12 3.699 -4.343 -4.609 1.00 0.00 N ATOM 187 CA ASP A 12 2.241 -4.144 -4.750 1.00 0.00 C ATOM 188 C ASP A 12 1.420 -5.314 -4.174 1.00 0.00 C ATOM 189 O ASP A 12 0.276 -5.139 -3.759 1.00 0.00 O ATOM 190 CB ASP A 12 1.903 -3.981 -6.242 1.00 0.00 C ATOM 191 CG ASP A 12 2.824 -2.997 -6.981 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.677 -1.768 -6.792 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.703 -3.464 -7.745 1.00 0.00 O ATOM 0 H ASP A 12 4.187 -4.369 -5.504 1.00 0.00 H new ATOM 0 HA ASP A 12 1.976 -3.252 -4.183 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.963 -4.955 -6.727 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.872 -3.641 -6.337 1.00 0.00 H new ATOM 198 N SER A 13 2.018 -6.506 -4.120 1.00 0.00 N ATOM 199 CA SER A 13 1.445 -7.725 -3.530 1.00 0.00 C ATOM 200 C SER A 13 1.230 -7.633 -2.004 1.00 0.00 C ATOM 201 O SER A 13 0.463 -8.421 -1.444 1.00 0.00 O ATOM 202 CB SER A 13 2.368 -8.924 -3.821 1.00 0.00 C ATOM 203 OG SER A 13 2.919 -8.899 -5.136 1.00 0.00 O ATOM 0 H SER A 13 2.952 -6.658 -4.500 1.00 0.00 H new ATOM 0 HA SER A 13 0.465 -7.852 -3.990 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.180 -8.935 -3.094 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.806 -9.848 -3.686 1.00 0.00 H new ATOM 0 HG SER A 13 3.074 -9.817 -5.443 1.00 0.00 H new ATOM 209 N ASP A 14 1.883 -6.682 -1.319 1.00 0.00 N ATOM 210 CA ASP A 14 1.665 -6.401 0.109 1.00 0.00 C ATOM 211 C ASP A 14 0.436 -5.499 0.347 1.00 0.00 C ATOM 212 O ASP A 14 -0.090 -5.447 1.462 1.00 0.00 O ATOM 213 CB ASP A 14 2.901 -5.706 0.703 1.00 0.00 C ATOM 214 CG ASP A 14 4.208 -6.497 0.552 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.254 -7.685 0.954 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.206 -5.894 0.087 1.00 0.00 O ATOM 0 H ASP A 14 2.586 -6.079 -1.746 1.00 0.00 H new ATOM 0 HA ASP A 14 1.489 -7.360 0.596 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.021 -4.734 0.224 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.724 -5.520 1.762 1.00 0.00 H new ATOM 221 N CYS A 15 -0.013 -4.780 -0.687 1.00 0.00 N ATOM 222 CA CYS A 15 -1.091 -3.794 -0.618 1.00 0.00 C ATOM 223 C CYS A 15 -2.496 -4.402 -0.797 1.00 0.00 C ATOM 224 O CYS A 15 -2.658 -5.554 -1.216 1.00 0.00 O ATOM 225 CB CYS A 15 -0.804 -2.685 -1.645 1.00 0.00 C ATOM 226 SG CYS A 15 0.724 -1.765 -1.338 1.00 0.00 S ATOM 0 H CYS A 15 0.378 -4.873 -1.624 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.106 -3.373 0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.753 -3.130 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.640 -1.986 -1.651 1.00 0.00 H new ATOM 231 N LEU A 16 -3.524 -3.605 -0.473 1.00 0.00 N ATOM 232 CA LEU A 16 -4.936 -3.967 -0.646 1.00 0.00 C ATOM 233 C LEU A 16 -5.315 -3.995 -2.145 1.00 0.00 C ATOM 234 O LEU A 16 -4.544 -3.571 -3.010 1.00 0.00 O ATOM 235 CB LEU A 16 -5.840 -3.008 0.171 1.00 0.00 C ATOM 236 CG LEU A 16 -5.678 -2.953 1.709 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.694 -4.349 2.347 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.440 -2.173 2.181 1.00 0.00 C ATOM 0 H LEU A 16 -3.394 -2.674 -0.076 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.095 -4.974 -0.260 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.682 -2.000 -0.213 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.876 -3.271 -0.042 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.552 -2.399 2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.577 -4.257 3.427 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.642 -4.840 2.125 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.875 -4.943 1.943 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.398 -2.181 3.270 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.541 -2.641 1.780 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.502 -1.144 1.828 1.00 0.00 H new ATOM 250 N ALA A 17 -6.509 -4.497 -2.467 1.00 0.00 N ATOM 251 CA ALA A 17 -6.978 -4.630 -3.850 1.00 0.00 C ATOM 252 C ALA A 17 -7.046 -3.283 -4.591 1.00 0.00 C ATOM 253 O ALA A 17 -7.537 -2.289 -4.052 1.00 0.00 O ATOM 254 CB ALA A 17 -8.351 -5.292 -3.843 1.00 0.00 C ATOM 0 H ALA A 17 -7.182 -4.824 -1.774 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.256 -5.244 -4.388 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.710 -5.396 -4.867 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.278 -6.277 -3.382 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.049 -4.677 -3.275 1.00 0.00 H new ATOM 260 N GLY A 18 -6.552 -3.256 -5.833 1.00 0.00 N ATOM 261 CA GLY A 18 -6.499 -2.060 -6.687 1.00 0.00 C ATOM 262 C GLY A 18 -5.387 -1.070 -6.318 1.00 0.00 C ATOM 263 O GLY A 18 -5.150 -0.121 -7.068 1.00 0.00 O ATOM 0 H GLY A 18 -6.168 -4.085 -6.286 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.362 -2.373 -7.722 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.459 -1.547 -6.633 1.00 0.00 H new ATOM 267 N CYS A 19 -4.706 -1.267 -5.185 1.00 0.00 N ATOM 268 CA CYS A 19 -3.593 -0.410 -4.743 1.00 0.00 C ATOM 269 C CYS A 19 -2.253 -0.720 -5.437 1.00 0.00 C ATOM 270 O CYS A 19 -2.050 -1.811 -5.977 1.00 0.00 O ATOM 271 CB CYS A 19 -3.390 -0.554 -3.230 1.00 0.00 C ATOM 272 SG CYS A 19 -4.833 -0.242 -2.181 1.00 0.00 S ATOM 0 H CYS A 19 -4.911 -2.031 -4.541 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.878 0.606 -5.016 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.036 -1.565 -3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.596 0.128 -2.927 1.00 0.00 H new ATOM 277 N VAL A 20 -1.319 0.229 -5.354 1.00 0.00 N ATOM 278 CA VAL A 20 0.103 0.087 -5.717 1.00 0.00 C ATOM 279 C VAL A 20 0.989 0.393 -4.510 1.00 0.00 C ATOM 280 O VAL A 20 0.603 1.164 -3.631 1.00 0.00 O ATOM 281 CB VAL A 20 0.533 0.996 -6.892 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.147 0.543 -8.196 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.263 2.495 -6.672 1.00 0.00 C ATOM 0 H VAL A 20 -1.539 1.166 -5.016 1.00 0.00 H new ATOM 0 HA VAL A 20 0.228 -0.947 -6.040 1.00 0.00 H new ATOM 0 HB VAL A 20 1.615 0.885 -6.959 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.165 1.192 -9.014 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.141 -0.485 -8.418 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.229 0.600 -8.081 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.595 3.057 -7.545 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.805 2.654 -6.523 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.807 2.837 -5.792 1.00 0.00 H new ATOM 293 N CYS A 21 2.193 -0.178 -4.480 1.00 0.00 N ATOM 294 CA CYS A 21 3.233 0.179 -3.516 1.00 0.00 C ATOM 295 C CYS A 21 4.074 1.348 -4.054 1.00 0.00 C ATOM 296 O CYS A 21 4.907 1.180 -4.952 1.00 0.00 O ATOM 297 CB CYS A 21 4.094 -1.047 -3.198 1.00 0.00 C ATOM 298 SG CYS A 21 5.307 -0.748 -1.887 1.00 0.00 S ATOM 0 H CYS A 21 2.477 -0.910 -5.132 1.00 0.00 H new ATOM 0 HA CYS A 21 2.771 0.509 -2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.445 -1.871 -2.902 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.616 -1.361 -4.102 1.00 0.00 H new ATOM 303 N GLY A 22 3.837 2.549 -3.515 1.00 0.00 N ATOM 304 CA GLY A 22 4.559 3.781 -3.867 1.00 0.00 C ATOM 305 C GLY A 22 6.023 3.806 -3.384 1.00 0.00 C ATOM 306 O GLY A 22 6.415 2.982 -2.549 1.00 0.00 O ATOM 0 H GLY A 22 3.121 2.697 -2.804 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.542 3.904 -4.950 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.031 4.634 -3.441 1.00 0.00 H new ATOM 310 N PRO A 23 6.840 4.760 -3.883 1.00 0.00 N ATOM 311 CA PRO A 23 8.274 4.851 -3.593 1.00 0.00 C ATOM 312 C PRO A 23 8.581 5.264 -2.144 1.00 0.00 C ATOM 313 O PRO A 23 9.686 5.020 -1.659 1.00 0.00 O ATOM 314 CB PRO A 23 8.821 5.873 -4.596 1.00 0.00 C ATOM 315 CG PRO A 23 7.625 6.785 -4.860 1.00 0.00 C ATOM 316 CD PRO A 23 6.447 5.815 -4.810 1.00 0.00 C ATOM 0 HA PRO A 23 8.746 3.874 -3.694 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.665 6.427 -4.185 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.169 5.392 -5.510 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.538 7.567 -4.106 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.700 7.282 -5.827 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.541 6.317 -4.470 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.234 5.408 -5.798 1.00 0.00 H new ATOM 324 N ASN A 24 7.606 5.842 -1.430 1.00 0.00 N ATOM 325 CA ASN A 24 7.676 6.125 0.010 1.00 0.00 C ATOM 326 C ASN A 24 7.638 4.868 0.912 1.00 0.00 C ATOM 327 O ASN A 24 7.845 4.980 2.124 1.00 0.00 O ATOM 328 CB ASN A 24 6.545 7.105 0.382 1.00 0.00 C ATOM 329 CG ASN A 24 5.123 6.588 0.155 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.890 5.501 -0.360 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.123 7.361 0.535 1.00 0.00 N ATOM 0 H ASN A 24 6.723 6.134 -1.849 1.00 0.00 H new ATOM 0 HA ASN A 24 8.652 6.572 0.199 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.652 7.373 1.433 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.677 8.020 -0.195 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.160 7.053 0.400 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.313 8.267 0.964 1.00 0.00 H new ATOM 338 N GLY A 25 7.359 3.681 0.351 1.00 0.00 N ATOM 339 CA GLY A 25 7.227 2.415 1.087 1.00 0.00 C ATOM 340 C GLY A 25 5.830 2.178 1.677 1.00 0.00 C ATOM 341 O GLY A 25 5.672 1.264 2.487 1.00 0.00 O ATOM 0 H GLY A 25 7.215 3.573 -0.653 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.472 1.590 0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.959 2.398 1.895 1.00 0.00 H new ATOM 345 N PHE A 26 4.833 2.982 1.284 1.00 0.00 N ATOM 346 CA PHE A 26 3.426 2.810 1.657 1.00 0.00 C ATOM 347 C PHE A 26 2.520 2.592 0.432 1.00 0.00 C ATOM 348 O PHE A 26 2.823 2.996 -0.694 1.00 0.00 O ATOM 349 CB PHE A 26 2.934 4.016 2.471 1.00 0.00 C ATOM 350 CG PHE A 26 3.607 4.202 3.819 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.775 4.981 3.932 1.00 0.00 C ATOM 352 CD2 PHE A 26 3.047 3.619 4.973 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.376 5.176 5.187 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.636 3.831 6.231 1.00 0.00 C ATOM 355 CZ PHE A 26 4.806 4.604 6.338 1.00 0.00 C ATOM 0 H PHE A 26 4.989 3.791 0.682 1.00 0.00 H new ATOM 0 HA PHE A 26 3.366 1.912 2.271 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.084 4.919 1.880 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.860 3.914 2.630 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.210 5.430 3.051 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.161 3.007 4.890 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.277 5.766 5.268 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.190 3.400 7.116 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.266 4.758 7.303 1.00 0.00 H new ATOM 365 N CYS A 27 1.374 1.958 0.670 1.00 0.00 N ATOM 366 CA CYS A 27 0.342 1.685 -0.332 1.00 0.00 C ATOM 367 C CYS A 27 -0.516 2.918 -0.673 1.00 0.00 C ATOM 368 O CYS A 27 -0.766 3.777 0.179 1.00 0.00 O ATOM 369 CB CYS A 27 -0.540 0.543 0.178 1.00 0.00 C ATOM 370 SG CYS A 27 0.375 -0.985 0.511 1.00 0.00 S ATOM 0 H CYS A 27 1.128 1.608 1.596 1.00 0.00 H new ATOM 0 HA CYS A 27 0.841 1.405 -1.260 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.042 0.863 1.091 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.317 0.338 -0.558 1.00 0.00 H new ATOM 375 N GLY A 28 -1.008 2.969 -1.915 1.00 0.00 N ATOM 376 CA GLY A 28 -1.949 3.977 -2.430 1.00 0.00 C ATOM 377 C GLY A 28 -2.350 3.735 -3.887 1.00 0.00 C ATOM 378 O GLY A 28 -2.283 2.569 -4.339 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.724 4.720 -4.560 1.00 0.00 O ATOM 0 H GLY A 28 -0.752 2.280 -2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.845 3.980 -1.809 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.497 4.965 -2.343 1.00 0.00 H new