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 Single : A 1 GLY N :NH3+ -135:sc= 0.0477 (180deg=0) USER MOD Single : A 7 MET CE :methyl 167:sc=-0.00426 (180deg=-0.209) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.445 K(o=0.45,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.761 0.952 -6.397 1.00 0.00 N ATOM 2 CA GLY A 1 -10.287 1.097 -6.439 1.00 0.00 C ATOM 3 C GLY A 1 -9.646 0.901 -5.070 1.00 0.00 C ATOM 4 O GLY A 1 -10.239 0.296 -4.175 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.075 0.364 -7.195 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.040 0.500 -5.503 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.204 1.890 -6.464 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.873 0.371 -7.139 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.032 2.087 -6.818 1.00 0.00 H new ATOM 10 N CYS A 2 -8.423 1.413 -4.889 1.00 0.00 N ATOM 11 CA CYS A 2 -7.650 1.299 -3.638 1.00 0.00 C ATOM 12 C CYS A 2 -8.378 1.952 -2.436 1.00 0.00 C ATOM 13 O CYS A 2 -8.737 3.134 -2.539 1.00 0.00 O ATOM 14 CB CYS A 2 -6.272 1.941 -3.861 1.00 0.00 C ATOM 15 SG CYS A 2 -5.122 1.829 -2.462 1.00 0.00 S ATOM 0 H CYS A 2 -7.930 1.928 -5.619 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.538 0.244 -3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.808 1.472 -4.729 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.416 2.993 -4.107 1.00 0.00 H new ATOM 20 N PRO A 3 -8.599 1.236 -1.310 1.00 0.00 N ATOM 21 CA PRO A 3 -9.226 1.803 -0.115 1.00 0.00 C ATOM 22 C PRO A 3 -8.257 2.725 0.643 1.00 0.00 C ATOM 23 O PRO A 3 -7.042 2.664 0.457 1.00 0.00 O ATOM 24 CB PRO A 3 -9.654 0.597 0.729 1.00 0.00 C ATOM 25 CG PRO A 3 -8.602 -0.452 0.384 1.00 0.00 C ATOM 26 CD PRO A 3 -8.338 -0.185 -1.097 1.00 0.00 C ATOM 0 HA PRO A 3 -10.080 2.433 -0.364 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.658 0.830 1.794 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.659 0.261 0.473 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.700 -0.334 0.984 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.968 -1.464 0.554 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.310 -0.435 -1.360 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.986 -0.798 -1.724 1.00 0.00 H new ATOM 34 N ARG A 4 -8.800 3.558 1.541 1.00 0.00 N ATOM 35 CA ARG A 4 -8.060 4.588 2.298 1.00 0.00 C ATOM 36 C ARG A 4 -7.232 4.030 3.479 1.00 0.00 C ATOM 37 O ARG A 4 -6.896 4.758 4.418 1.00 0.00 O ATOM 38 CB ARG A 4 -9.037 5.694 2.748 1.00 0.00 C ATOM 39 CG ARG A 4 -9.708 6.408 1.560 1.00 0.00 C ATOM 40 CD ARG A 4 -10.627 7.556 2.005 1.00 0.00 C ATOM 41 NE ARG A 4 -9.888 8.653 2.661 1.00 0.00 N ATOM 42 CZ ARG A 4 -9.202 9.626 2.068 1.00 0.00 C ATOM 43 NH1 ARG A 4 -9.097 9.713 0.757 1.00 0.00 N ATOM 44 NH2 ARG A 4 -8.602 10.540 2.801 1.00 0.00 N ATOM 0 H ARG A 4 -9.794 3.537 1.770 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.316 5.012 1.624 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.805 5.258 3.386 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.499 6.426 3.351 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.939 6.800 0.895 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.288 5.685 0.986 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.158 7.948 1.138 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -11.380 7.169 2.691 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.905 8.666 3.681 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.550 9.020 0.162 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.562 10.474 0.338 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.665 10.500 3.818 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.074 11.289 2.352 1.00 0.00 H new ATOM 58 N ILE A 5 -6.908 2.734 3.465 1.00 0.00 N ATOM 59 CA ILE A 5 -6.105 2.044 4.491 1.00 0.00 C ATOM 60 C ILE A 5 -4.610 2.323 4.260 1.00 0.00 C ATOM 61 O ILE A 5 -4.077 2.008 3.191 1.00 0.00 O ATOM 62 CB ILE A 5 -6.402 0.521 4.469 1.00 0.00 C ATOM 63 CG1 ILE A 5 -7.905 0.183 4.634 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.573 -0.223 5.534 1.00 0.00 C ATOM 65 CD1 ILE A 5 -8.571 0.712 5.912 1.00 0.00 C ATOM 0 H ILE A 5 -7.206 2.110 2.715 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.375 2.424 5.476 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.108 0.178 3.477 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.444 0.581 3.774 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.020 -0.901 4.609 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.802 -1.288 5.495 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.511 -0.073 5.339 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.819 0.165 6.523 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.620 0.418 5.924 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.067 0.295 6.784 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.499 1.799 5.937 1.00 0.00 H new ATOM 77 N LEU A 6 -3.920 2.880 5.264 1.00 0.00 N ATOM 78 CA LEU A 6 -2.459 3.016 5.256 1.00 0.00 C ATOM 79 C LEU A 6 -1.815 1.652 5.557 1.00 0.00 C ATOM 80 O LEU A 6 -2.214 0.964 6.502 1.00 0.00 O ATOM 81 CB LEU A 6 -2.034 4.099 6.269 1.00 0.00 C ATOM 82 CG LEU A 6 -0.528 4.441 6.253 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.085 5.049 4.913 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.212 5.427 7.387 1.00 0.00 C ATOM 0 H LEU A 6 -4.361 3.250 6.106 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.113 3.334 4.272 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.601 5.008 6.068 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.307 3.767 7.271 1.00 0.00 H new ATOM 0 HG LEU A 6 0.021 3.510 6.393 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.981 5.273 4.950 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.279 4.339 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.642 5.967 4.728 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.851 5.667 7.374 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.792 6.339 7.248 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.470 4.975 8.345 1.00 0.00 H new ATOM 96 N MET A 7 -0.813 1.267 4.762 1.00 0.00 N ATOM 97 CA MET A 7 -0.180 -0.057 4.814 1.00 0.00 C ATOM 98 C MET A 7 1.261 0.036 4.307 1.00 0.00 C ATOM 99 O MET A 7 1.487 0.569 3.220 1.00 0.00 O ATOM 100 CB MET A 7 -1.020 -1.029 3.961 1.00 0.00 C ATOM 101 CG MET A 7 -0.548 -2.488 4.037 1.00 0.00 C ATOM 102 SD MET A 7 -0.718 -3.285 5.658 1.00 0.00 S ATOM 103 CE MET A 7 -2.527 -3.362 5.773 1.00 0.00 C ATOM 0 H MET A 7 -0.410 1.877 4.050 1.00 0.00 H new ATOM 0 HA MET A 7 -0.142 -0.427 5.839 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.060 -0.976 4.285 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.993 -0.702 2.922 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.108 -3.071 3.305 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.500 -2.528 3.741 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.812 -4.024 6.591 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.923 -2.364 5.960 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.935 -3.745 4.838 1.00 0.00 H new ATOM 113 N ARG A 8 2.234 -0.455 5.082 1.00 0.00 N ATOM 114 CA ARG A 8 3.653 -0.481 4.693 1.00 0.00 C ATOM 115 C ARG A 8 3.919 -1.636 3.713 1.00 0.00 C ATOM 116 O ARG A 8 3.311 -2.704 3.830 1.00 0.00 O ATOM 117 CB ARG A 8 4.527 -0.576 5.956 1.00 0.00 C ATOM 118 CG ARG A 8 6.006 -0.262 5.675 1.00 0.00 C ATOM 119 CD ARG A 8 6.893 -0.450 6.916 1.00 0.00 C ATOM 120 NE ARG A 8 6.575 0.505 7.995 1.00 0.00 N ATOM 121 CZ ARG A 8 7.052 1.737 8.139 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.840 2.296 7.242 1.00 0.00 N ATOM 123 NH2 ARG A 8 6.737 2.435 9.209 1.00 0.00 N ATOM 0 H ARG A 8 2.060 -0.850 6.006 1.00 0.00 H new ATOM 0 HA ARG A 8 3.912 0.441 4.173 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.149 0.116 6.708 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.445 -1.579 6.376 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.366 -0.908 4.874 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.095 0.765 5.321 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.775 -1.467 7.290 1.00 0.00 H new ATOM 0 HD3 ARG A 8 7.939 -0.334 6.631 1.00 0.00 H new ATOM 0 HE ARG A 8 5.918 0.185 8.707 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.103 1.780 6.402 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.186 3.244 7.388 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.130 2.030 9.922 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.100 3.381 9.326 1.00 0.00 H new ATOM 137 N CYS A 9 4.825 -1.442 2.752 1.00 0.00 N ATOM 138 CA CYS A 9 5.060 -2.379 1.643 1.00 0.00 C ATOM 139 C CYS A 9 6.483 -2.332 1.062 1.00 0.00 C ATOM 140 O CYS A 9 7.213 -1.346 1.188 1.00 0.00 O ATOM 141 CB CYS A 9 4.030 -2.084 0.540 1.00 0.00 C ATOM 142 SG CYS A 9 4.185 -0.442 -0.213 1.00 0.00 S ATOM 0 H CYS A 9 5.426 -0.619 2.719 1.00 0.00 H new ATOM 0 HA CYS A 9 4.948 -3.387 2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.126 -2.838 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.029 -2.185 0.959 1.00 0.00 H new ATOM 147 N LYS A 10 6.848 -3.424 0.389 1.00 0.00 N ATOM 148 CA LYS A 10 8.039 -3.581 -0.459 1.00 0.00 C ATOM 149 C LYS A 10 7.656 -3.959 -1.910 1.00 0.00 C ATOM 150 O LYS A 10 8.455 -3.770 -2.831 1.00 0.00 O ATOM 151 CB LYS A 10 8.951 -4.660 0.156 1.00 0.00 C ATOM 152 CG LYS A 10 9.524 -4.243 1.521 1.00 0.00 C ATOM 153 CD LYS A 10 10.486 -5.311 2.059 1.00 0.00 C ATOM 154 CE LYS A 10 11.049 -4.874 3.417 1.00 0.00 C ATOM 155 NZ LYS A 10 11.993 -5.880 3.971 1.00 0.00 N ATOM 0 H LYS A 10 6.289 -4.276 0.421 1.00 0.00 H new ATOM 0 HA LYS A 10 8.568 -2.629 -0.502 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.386 -5.585 0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.772 -4.870 -0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.047 -3.291 1.425 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.711 -4.090 2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.965 -6.263 2.161 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.301 -5.468 1.352 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.560 -3.917 3.308 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.229 -4.720 4.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.353 -5.550 4.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.499 -6.786 4.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.788 -6.009 3.314 1.00 0.00 H new ATOM 169 N GLN A 11 6.435 -4.460 -2.119 1.00 0.00 N ATOM 170 CA GLN A 11 5.851 -4.844 -3.408 1.00 0.00 C ATOM 171 C GLN A 11 4.332 -4.595 -3.398 1.00 0.00 C ATOM 172 O GLN A 11 3.707 -4.541 -2.340 1.00 0.00 O ATOM 173 CB GLN A 11 6.178 -6.322 -3.716 1.00 0.00 C ATOM 174 CG GLN A 11 5.718 -7.294 -2.609 1.00 0.00 C ATOM 175 CD GLN A 11 5.946 -8.775 -2.912 1.00 0.00 C ATOM 176 OE1 GLN A 11 6.426 -9.184 -3.965 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.602 -9.646 -1.983 1.00 0.00 N ATOM 0 H GLN A 11 5.789 -4.618 -1.346 1.00 0.00 H new ATOM 0 HA GLN A 11 6.285 -4.230 -4.198 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.704 -6.603 -4.656 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.254 -6.427 -3.858 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.241 -7.043 -1.686 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.655 -7.136 -2.426 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.202 -9.321 -1.103 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.736 -10.644 -2.145 1.00 0.00 H new ATOM 186 N ASP A 12 3.718 -4.475 -4.579 1.00 0.00 N ATOM 187 CA ASP A 12 2.270 -4.231 -4.741 1.00 0.00 C ATOM 188 C ASP A 12 1.413 -5.382 -4.178 1.00 0.00 C ATOM 189 O ASP A 12 0.274 -5.174 -3.761 1.00 0.00 O ATOM 190 CB ASP A 12 1.954 -4.052 -6.235 1.00 0.00 C ATOM 191 CG ASP A 12 2.910 -3.089 -6.956 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.807 -1.859 -6.747 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.771 -3.573 -7.731 1.00 0.00 O ATOM 0 H ASP A 12 4.215 -4.545 -5.467 1.00 0.00 H new ATOM 0 HA ASP A 12 2.022 -3.331 -4.179 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.994 -5.025 -6.725 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.933 -3.684 -6.340 1.00 0.00 H new ATOM 198 N SER A 13 1.972 -6.594 -4.128 1.00 0.00 N ATOM 199 CA SER A 13 1.347 -7.785 -3.535 1.00 0.00 C ATOM 200 C SER A 13 1.180 -7.696 -2.001 1.00 0.00 C ATOM 201 O SER A 13 0.439 -8.495 -1.421 1.00 0.00 O ATOM 202 CB SER A 13 2.175 -9.036 -3.879 1.00 0.00 C ATOM 203 OG SER A 13 2.407 -9.157 -5.279 1.00 0.00 O ATOM 0 H SER A 13 2.899 -6.782 -4.510 1.00 0.00 H new ATOM 0 HA SER A 13 0.346 -7.849 -3.963 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.130 -8.993 -3.356 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.655 -9.924 -3.520 1.00 0.00 H new ATOM 0 HG SER A 13 2.937 -9.962 -5.454 1.00 0.00 H new ATOM 209 N ASP A 14 1.833 -6.733 -1.333 1.00 0.00 N ATOM 210 CA ASP A 14 1.625 -6.443 0.095 1.00 0.00 C ATOM 211 C ASP A 14 0.381 -5.560 0.333 1.00 0.00 C ATOM 212 O ASP A 14 -0.129 -5.489 1.454 1.00 0.00 O ATOM 213 CB ASP A 14 2.848 -5.713 0.680 1.00 0.00 C ATOM 214 CG ASP A 14 4.196 -6.427 0.494 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.265 -7.677 0.597 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.203 -5.706 0.297 1.00 0.00 O ATOM 0 H ASP A 14 2.527 -6.128 -1.772 1.00 0.00 H new ATOM 0 HA ASP A 14 1.478 -7.404 0.588 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.913 -4.726 0.222 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.682 -5.560 1.746 1.00 0.00 H new ATOM 221 N CYS A 15 -0.091 -4.866 -0.709 1.00 0.00 N ATOM 222 CA CYS A 15 -1.137 -3.847 -0.640 1.00 0.00 C ATOM 223 C CYS A 15 -2.565 -4.405 -0.797 1.00 0.00 C ATOM 224 O CYS A 15 -2.774 -5.555 -1.203 1.00 0.00 O ATOM 225 CB CYS A 15 -0.821 -2.764 -1.686 1.00 0.00 C ATOM 226 SG CYS A 15 0.750 -1.902 -1.424 1.00 0.00 S ATOM 0 H CYS A 15 0.260 -5.006 -1.657 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.130 -3.418 0.362 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.808 -3.224 -2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.628 -2.031 -1.686 1.00 0.00 H new ATOM 231 N LEU A 16 -3.559 -3.565 -0.474 1.00 0.00 N ATOM 232 CA LEU A 16 -4.986 -3.866 -0.637 1.00 0.00 C ATOM 233 C LEU A 16 -5.373 -3.893 -2.133 1.00 0.00 C ATOM 234 O LEU A 16 -4.586 -3.516 -3.007 1.00 0.00 O ATOM 235 CB LEU A 16 -5.842 -2.858 0.174 1.00 0.00 C ATOM 236 CG LEU A 16 -5.697 -2.817 1.715 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.832 -4.209 2.348 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.403 -2.145 2.207 1.00 0.00 C ATOM 0 H LEU A 16 -3.388 -2.638 -0.084 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.188 -4.861 -0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.620 -1.860 -0.204 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.889 -3.059 -0.052 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.527 -2.192 2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.723 -4.129 3.430 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.812 -4.623 2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.056 -4.865 1.953 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.378 -2.157 3.297 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.541 -2.687 1.818 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.372 -1.114 1.855 1.00 0.00 H new ATOM 250 N ALA A 17 -6.592 -4.338 -2.446 1.00 0.00 N ATOM 251 CA ALA A 17 -7.071 -4.471 -3.826 1.00 0.00 C ATOM 252 C ALA A 17 -7.076 -3.136 -4.591 1.00 0.00 C ATOM 253 O ALA A 17 -7.521 -2.110 -4.072 1.00 0.00 O ATOM 254 CB ALA A 17 -8.475 -5.066 -3.804 1.00 0.00 C ATOM 0 H ALA A 17 -7.279 -4.618 -1.746 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.381 -5.128 -4.355 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.842 -5.170 -4.825 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.448 -6.046 -3.327 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.140 -4.408 -3.244 1.00 0.00 H new ATOM 260 N GLY A 18 -6.582 -3.155 -5.835 1.00 0.00 N ATOM 261 CA GLY A 18 -6.478 -1.978 -6.712 1.00 0.00 C ATOM 262 C GLY A 18 -5.328 -1.027 -6.361 1.00 0.00 C ATOM 263 O GLY A 18 -5.050 -0.105 -7.128 1.00 0.00 O ATOM 0 H GLY A 18 -6.235 -4.009 -6.272 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.353 -2.316 -7.741 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.416 -1.425 -6.670 1.00 0.00 H new ATOM 267 N CYS A 19 -4.659 -1.231 -5.222 1.00 0.00 N ATOM 268 CA CYS A 19 -3.523 -0.401 -4.781 1.00 0.00 C ATOM 269 C CYS A 19 -2.186 -0.753 -5.461 1.00 0.00 C ATOM 270 O CYS A 19 -2.008 -1.852 -5.993 1.00 0.00 O ATOM 271 CB CYS A 19 -3.334 -0.540 -3.266 1.00 0.00 C ATOM 272 SG CYS A 19 -4.768 -0.162 -2.228 1.00 0.00 S ATOM 0 H CYS A 19 -4.889 -1.982 -4.571 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.778 0.619 -5.068 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.022 -1.563 -3.055 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.515 0.112 -2.964 1.00 0.00 H new ATOM 277 N VAL A 20 -1.228 0.171 -5.372 1.00 0.00 N ATOM 278 CA VAL A 20 0.194 -0.009 -5.718 1.00 0.00 C ATOM 279 C VAL A 20 1.073 0.315 -4.510 1.00 0.00 C ATOM 280 O VAL A 20 0.687 1.111 -3.653 1.00 0.00 O ATOM 281 CB VAL A 20 0.648 0.864 -6.913 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.023 0.384 -8.211 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.394 2.371 -6.735 1.00 0.00 C ATOM 0 H VAL A 20 -1.427 1.115 -5.041 1.00 0.00 H new ATOM 0 HA VAL A 20 0.306 -1.053 -6.012 1.00 0.00 H new ATOM 0 HB VAL A 20 1.730 0.739 -6.966 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.306 1.007 -9.043 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.255 -0.652 -8.402 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.106 0.457 -8.109 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.742 2.906 -7.619 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.673 2.547 -6.602 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.933 2.730 -5.858 1.00 0.00 H new ATOM 293 N CYS A 21 2.271 -0.267 -4.452 1.00 0.00 N ATOM 294 CA CYS A 21 3.298 0.109 -3.480 1.00 0.00 C ATOM 295 C CYS A 21 4.119 1.295 -4.012 1.00 0.00 C ATOM 296 O CYS A 21 4.967 1.141 -4.898 1.00 0.00 O ATOM 297 CB CYS A 21 4.176 -1.102 -3.147 1.00 0.00 C ATOM 298 SG CYS A 21 5.376 -0.760 -1.833 1.00 0.00 S ATOM 0 H CYS A 21 2.558 -1.017 -5.081 1.00 0.00 H new ATOM 0 HA CYS A 21 2.824 0.431 -2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.540 -1.934 -2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.707 -1.417 -4.045 1.00 0.00 H new ATOM 303 N GLY A 22 3.844 2.492 -3.485 1.00 0.00 N ATOM 304 CA GLY A 22 4.515 3.747 -3.855 1.00 0.00 C ATOM 305 C GLY A 22 5.975 3.847 -3.370 1.00 0.00 C ATOM 306 O GLY A 22 6.409 3.044 -2.536 1.00 0.00 O ATOM 0 H GLY A 22 3.129 2.621 -2.769 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.496 3.850 -4.940 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.949 4.584 -3.445 1.00 0.00 H new ATOM 310 N PRO A 23 6.740 4.845 -3.867 1.00 0.00 N ATOM 311 CA PRO A 23 8.169 5.010 -3.578 1.00 0.00 C ATOM 312 C PRO A 23 8.456 5.443 -2.130 1.00 0.00 C ATOM 313 O PRO A 23 9.572 5.259 -1.649 1.00 0.00 O ATOM 314 CB PRO A 23 8.658 6.059 -4.584 1.00 0.00 C ATOM 315 CG PRO A 23 7.417 6.908 -4.847 1.00 0.00 C ATOM 316 CD PRO A 23 6.291 5.878 -4.793 1.00 0.00 C ATOM 0 HA PRO A 23 8.692 4.058 -3.676 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.474 6.656 -4.176 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.028 5.596 -5.499 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.291 7.686 -4.094 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.464 7.406 -5.815 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.362 6.333 -4.450 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.096 5.460 -5.781 1.00 0.00 H new ATOM 324 N ASN A 24 7.454 5.969 -1.415 1.00 0.00 N ATOM 325 CA ASN A 24 7.511 6.252 0.025 1.00 0.00 C ATOM 326 C ASN A 24 7.548 4.991 0.922 1.00 0.00 C ATOM 327 O ASN A 24 7.753 5.111 2.134 1.00 0.00 O ATOM 328 CB ASN A 24 6.324 7.160 0.407 1.00 0.00 C ATOM 329 CG ASN A 24 4.935 6.556 0.185 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.767 5.471 -0.354 1.00 0.00 O ATOM 331 ND2 ASN A 24 3.892 7.254 0.598 1.00 0.00 N ATOM 0 H ASN A 24 6.557 6.216 -1.833 1.00 0.00 H new ATOM 0 HA ASN A 24 8.459 6.758 0.210 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.420 7.431 1.459 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.396 8.083 -0.168 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.949 6.888 0.467 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.030 8.159 1.048 1.00 0.00 H new ATOM 338 N GLY A 25 7.334 3.794 0.357 1.00 0.00 N ATOM 339 CA GLY A 25 7.272 2.521 1.089 1.00 0.00 C ATOM 340 C GLY A 25 5.893 2.206 1.678 1.00 0.00 C ATOM 341 O GLY A 25 5.786 1.290 2.494 1.00 0.00 O ATOM 0 H GLY A 25 7.196 3.682 -0.647 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.562 1.713 0.417 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.004 2.542 1.896 1.00 0.00 H new ATOM 345 N PHE A 26 4.849 2.947 1.283 1.00 0.00 N ATOM 346 CA PHE A 26 3.456 2.697 1.665 1.00 0.00 C ATOM 347 C PHE A 26 2.536 2.521 0.444 1.00 0.00 C ATOM 348 O PHE A 26 2.807 2.993 -0.662 1.00 0.00 O ATOM 349 CB PHE A 26 2.939 3.829 2.568 1.00 0.00 C ATOM 350 CG PHE A 26 3.569 3.877 3.948 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.757 4.598 4.166 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.949 3.216 5.026 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.319 4.661 5.454 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.504 3.284 6.314 1.00 0.00 C ATOM 355 CZ PHE A 26 4.689 4.010 6.529 1.00 0.00 C ATOM 0 H PHE A 26 4.955 3.758 0.673 1.00 0.00 H new ATOM 0 HA PHE A 26 3.437 1.758 2.218 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.115 4.782 2.070 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.860 3.722 2.680 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.239 5.104 3.343 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.042 2.654 4.861 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.235 5.210 5.617 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.022 2.780 7.138 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.115 4.067 7.520 1.00 0.00 H new ATOM 365 N CYS A 27 1.418 1.832 0.664 1.00 0.00 N ATOM 366 CA CYS A 27 0.390 1.560 -0.342 1.00 0.00 C ATOM 367 C CYS A 27 -0.486 2.785 -0.661 1.00 0.00 C ATOM 368 O CYS A 27 -0.786 3.603 0.217 1.00 0.00 O ATOM 369 CB CYS A 27 -0.470 0.395 0.150 1.00 0.00 C ATOM 370 SG CYS A 27 0.475 -1.126 0.437 1.00 0.00 S ATOM 0 H CYS A 27 1.194 1.434 1.576 1.00 0.00 H new ATOM 0 HA CYS A 27 0.890 1.304 -1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.967 0.685 1.076 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.252 0.195 -0.583 1.00 0.00 H new ATOM 375 N GLY A 28 -0.936 2.878 -1.917 1.00 0.00 N ATOM 376 CA GLY A 28 -1.870 3.892 -2.429 1.00 0.00 C ATOM 377 C GLY A 28 -2.213 3.700 -3.908 1.00 0.00 C ATOM 378 O GLY A 28 -2.138 2.549 -4.393 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.547 4.711 -4.565 1.00 0.00 O ATOM 0 H GLY A 28 -0.647 2.219 -2.639 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.788 3.861 -1.842 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.435 4.882 -2.288 1.00 0.00 H new TER 383 GLY A 28