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+ -126:sc= 0.0675 (180deg=0) USER MOD Single : A 7 MET CE :methyl 167:sc=-0.00321 (180deg=-0.199) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 1.07 K(o=1.1,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.467 K(o=0.47,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.740 0.791 -6.388 1.00 0.00 N ATOM 2 CA GLY A 1 -10.297 1.126 -6.384 1.00 0.00 C ATOM 3 C GLY A 1 -9.654 0.920 -5.016 1.00 0.00 C ATOM 4 O GLY A 1 -10.244 0.309 -4.123 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.934 0.102 -7.142 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.004 0.382 -5.469 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.296 1.654 -6.556 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.782 0.509 -7.121 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.167 2.164 -6.690 1.00 0.00 H new ATOM 10 N CYS A 2 -8.433 1.434 -4.834 1.00 0.00 N ATOM 11 CA CYS A 2 -7.660 1.316 -3.585 1.00 0.00 C ATOM 12 C CYS A 2 -8.381 1.979 -2.384 1.00 0.00 C ATOM 13 O CYS A 2 -8.749 3.157 -2.495 1.00 0.00 O ATOM 14 CB CYS A 2 -6.276 1.946 -3.809 1.00 0.00 C ATOM 15 SG CYS A 2 -5.120 1.815 -2.418 1.00 0.00 S ATOM 0 H CYS A 2 -7.942 1.954 -5.561 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.557 0.260 -3.334 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.821 1.478 -4.682 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.411 3.001 -4.047 1.00 0.00 H new ATOM 20 N PRO A 3 -8.590 1.275 -1.247 1.00 0.00 N ATOM 21 CA PRO A 3 -9.207 1.851 -0.052 1.00 0.00 C ATOM 22 C PRO A 3 -8.250 2.812 0.669 1.00 0.00 C ATOM 23 O PRO A 3 -7.033 2.747 0.494 1.00 0.00 O ATOM 24 CB PRO A 3 -9.586 0.655 0.831 1.00 0.00 C ATOM 25 CG PRO A 3 -8.530 -0.387 0.470 1.00 0.00 C ATOM 26 CD PRO A 3 -8.316 -0.142 -1.022 1.00 0.00 C ATOM 0 HA PRO A 3 -10.082 2.451 -0.302 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.556 0.910 1.890 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.594 0.299 0.617 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.611 -0.247 1.040 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.877 -1.401 0.669 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.296 -0.392 -1.315 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.981 -0.766 -1.618 1.00 0.00 H new ATOM 34 N ARG A 4 -8.803 3.678 1.528 1.00 0.00 N ATOM 35 CA ARG A 4 -8.071 4.716 2.283 1.00 0.00 C ATOM 36 C ARG A 4 -7.299 4.162 3.503 1.00 0.00 C ATOM 37 O ARG A 4 -7.129 4.840 4.520 1.00 0.00 O ATOM 38 CB ARG A 4 -9.042 5.850 2.672 1.00 0.00 C ATOM 39 CG ARG A 4 -9.674 6.536 1.446 1.00 0.00 C ATOM 40 CD ARG A 4 -10.525 7.754 1.834 1.00 0.00 C ATOM 41 NE ARG A 4 -11.687 7.388 2.670 1.00 0.00 N ATOM 42 CZ ARG A 4 -12.853 6.906 2.253 1.00 0.00 C ATOM 43 NH1 ARG A 4 -13.108 6.680 0.981 1.00 0.00 N ATOM 44 NH2 ARG A 4 -13.796 6.638 3.132 1.00 0.00 N ATOM 0 H ARG A 4 -9.804 3.680 1.726 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.298 5.118 1.628 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.832 5.446 3.305 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.508 6.593 3.264 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.886 6.849 0.761 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -10.295 5.818 0.910 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.905 8.470 2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.874 8.252 0.930 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.583 7.520 3.676 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.397 6.876 0.276 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -14.016 6.309 0.701 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.629 6.801 4.125 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.694 6.268 2.820 1.00 0.00 H new ATOM 58 N ILE A 5 -6.850 2.906 3.427 1.00 0.00 N ATOM 59 CA ILE A 5 -6.108 2.183 4.475 1.00 0.00 C ATOM 60 C ILE A 5 -4.601 2.411 4.271 1.00 0.00 C ATOM 61 O ILE A 5 -4.066 2.087 3.205 1.00 0.00 O ATOM 62 CB ILE A 5 -6.477 0.675 4.437 1.00 0.00 C ATOM 63 CG1 ILE A 5 -7.985 0.476 4.736 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.622 -0.129 5.438 1.00 0.00 C ATOM 65 CD1 ILE A 5 -8.495 -0.950 4.496 1.00 0.00 C ATOM 0 H ILE A 5 -6.999 2.335 2.595 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.379 2.560 5.461 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.268 0.303 3.434 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.176 0.747 5.774 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.560 1.164 4.116 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.901 -1.182 5.391 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.567 -0.021 5.185 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.793 0.247 6.447 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.559 -1.000 4.730 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.340 -1.221 3.452 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.950 -1.644 5.136 1.00 0.00 H new ATOM 77 N LEU A 6 -3.908 2.939 5.288 1.00 0.00 N ATOM 78 CA LEU A 6 -2.444 3.037 5.291 1.00 0.00 C ATOM 79 C LEU A 6 -1.834 1.652 5.560 1.00 0.00 C ATOM 80 O LEU A 6 -2.249 0.953 6.489 1.00 0.00 O ATOM 81 CB LEU A 6 -1.991 4.085 6.329 1.00 0.00 C ATOM 82 CG LEU A 6 -0.479 4.403 6.306 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.040 5.045 4.981 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.135 5.348 7.466 1.00 0.00 C ATOM 0 H LEU A 6 -4.347 3.310 6.131 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.089 3.370 4.316 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.545 5.008 6.159 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.259 3.730 7.324 1.00 0.00 H new ATOM 0 HG LEU A 6 0.056 3.459 6.411 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.030 5.250 5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.255 4.363 4.158 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.584 5.978 4.831 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.932 5.572 7.449 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.702 6.273 7.362 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.391 4.871 8.412 1.00 0.00 H new ATOM 96 N MET A 7 -0.839 1.265 4.758 1.00 0.00 N ATOM 97 CA MET A 7 -0.217 -0.065 4.791 1.00 0.00 C ATOM 98 C MET A 7 1.216 0.032 4.266 1.00 0.00 C ATOM 99 O MET A 7 1.428 0.599 3.195 1.00 0.00 O ATOM 100 CB MET A 7 -1.071 -1.026 3.941 1.00 0.00 C ATOM 101 CG MET A 7 -0.595 -2.484 3.992 1.00 0.00 C ATOM 102 SD MET A 7 -0.714 -3.293 5.611 1.00 0.00 S ATOM 103 CE MET A 7 -2.518 -3.368 5.786 1.00 0.00 C ATOM 0 H MET A 7 -0.433 1.879 4.052 1.00 0.00 H new ATOM 0 HA MET A 7 -0.172 -0.449 5.810 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.105 -0.978 4.283 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.062 -0.686 2.905 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.176 -3.062 3.274 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.444 -2.520 3.664 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.776 -4.036 6.608 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.905 -2.370 5.993 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.958 -3.743 4.862 1.00 0.00 H new ATOM 113 N ARG A 8 2.197 -0.487 5.011 1.00 0.00 N ATOM 114 CA ARG A 8 3.609 -0.492 4.600 1.00 0.00 C ATOM 115 C ARG A 8 3.902 -1.692 3.683 1.00 0.00 C ATOM 116 O ARG A 8 3.329 -2.769 3.862 1.00 0.00 O ATOM 117 CB ARG A 8 4.513 -0.446 5.845 1.00 0.00 C ATOM 118 CG ARG A 8 5.959 -0.087 5.473 1.00 0.00 C ATOM 119 CD ARG A 8 6.807 0.253 6.703 1.00 0.00 C ATOM 120 NE ARG A 8 8.208 0.535 6.332 1.00 0.00 N ATOM 121 CZ ARG A 8 8.683 1.628 5.739 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.911 2.639 5.393 1.00 0.00 N ATOM 123 NH2 ARG A 8 9.969 1.718 5.481 1.00 0.00 N ATOM 0 H ARG A 8 2.036 -0.918 5.921 1.00 0.00 H new ATOM 0 HA ARG A 8 3.827 0.400 4.012 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.125 0.287 6.552 1.00 0.00 H new ATOM 0 HB3 ARG A 8 4.494 -1.414 6.347 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.413 -0.923 4.941 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.956 0.762 4.790 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.383 1.119 7.211 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.776 -0.577 7.409 1.00 0.00 H new ATOM 0 HE ARG A 8 8.889 -0.190 6.556 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.909 2.602 5.578 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.316 3.458 4.940 1.00 0.00 H new ATOM 0 HH21 ARG A 8 10.595 0.954 5.735 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.341 2.552 5.027 1.00 0.00 H new ATOM 137 N CYS A 9 4.785 -1.513 2.698 1.00 0.00 N ATOM 138 CA CYS A 9 5.013 -2.474 1.609 1.00 0.00 C ATOM 139 C CYS A 9 6.452 -2.485 1.067 1.00 0.00 C ATOM 140 O CYS A 9 7.208 -1.519 1.199 1.00 0.00 O ATOM 141 CB CYS A 9 4.024 -2.147 0.478 1.00 0.00 C ATOM 142 SG CYS A 9 4.202 -0.490 -0.239 1.00 0.00 S ATOM 0 H CYS A 9 5.373 -0.683 2.631 1.00 0.00 H new ATOM 0 HA CYS A 9 4.853 -3.474 2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.145 -2.885 -0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.009 -2.254 0.861 1.00 0.00 H new ATOM 147 N LYS A 10 6.806 -3.599 0.422 1.00 0.00 N ATOM 148 CA LYS A 10 8.026 -3.787 -0.379 1.00 0.00 C ATOM 149 C LYS A 10 7.695 -4.117 -1.854 1.00 0.00 C ATOM 150 O LYS A 10 8.532 -3.905 -2.736 1.00 0.00 O ATOM 151 CB LYS A 10 8.879 -4.898 0.263 1.00 0.00 C ATOM 152 CG LYS A 10 9.442 -4.488 1.634 1.00 0.00 C ATOM 153 CD LYS A 10 10.330 -5.595 2.214 1.00 0.00 C ATOM 154 CE LYS A 10 10.881 -5.166 3.580 1.00 0.00 C ATOM 155 NZ LYS A 10 11.752 -6.213 4.176 1.00 0.00 N ATOM 0 H LYS A 10 6.224 -4.437 0.443 1.00 0.00 H new ATOM 0 HA LYS A 10 8.591 -2.855 -0.388 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.273 -5.797 0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.703 -5.151 -0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.019 -3.568 1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.622 -4.277 2.320 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.756 -6.516 2.317 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.153 -5.807 1.531 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.447 -4.241 3.470 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.053 -4.954 4.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 12.105 -5.887 5.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.205 -7.088 4.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 12.556 -6.398 3.543 1.00 0.00 H new ATOM 169 N GLN A 11 6.471 -4.578 -2.134 1.00 0.00 N ATOM 170 CA GLN A 11 5.894 -4.753 -3.469 1.00 0.00 C ATOM 171 C GLN A 11 4.364 -4.570 -3.425 1.00 0.00 C ATOM 172 O GLN A 11 3.758 -4.561 -2.356 1.00 0.00 O ATOM 173 CB GLN A 11 6.288 -6.122 -4.064 1.00 0.00 C ATOM 174 CG GLN A 11 5.849 -7.357 -3.249 1.00 0.00 C ATOM 175 CD GLN A 11 6.972 -7.935 -2.383 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.885 -8.596 -2.865 1.00 0.00 O ATOM 177 NE2 GLN A 11 6.964 -7.725 -1.084 1.00 0.00 N ATOM 0 H GLN A 11 5.823 -4.853 -1.396 1.00 0.00 H new ATOM 0 HA GLN A 11 6.301 -3.984 -4.126 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.862 -6.199 -5.064 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.372 -6.150 -4.177 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.009 -7.084 -2.610 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.492 -8.128 -3.932 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.215 -7.178 -0.660 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.707 -8.109 -0.501 1.00 0.00 H new ATOM 186 N ASP A 12 3.726 -4.449 -4.592 1.00 0.00 N ATOM 187 CA ASP A 12 2.270 -4.240 -4.730 1.00 0.00 C ATOM 188 C ASP A 12 1.444 -5.401 -4.138 1.00 0.00 C ATOM 189 O ASP A 12 0.303 -5.213 -3.721 1.00 0.00 O ATOM 190 CB ASP A 12 1.925 -4.088 -6.221 1.00 0.00 C ATOM 191 CG ASP A 12 2.845 -3.113 -6.972 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.754 -1.886 -6.738 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.669 -3.585 -7.793 1.00 0.00 O ATOM 0 H ASP A 12 4.210 -4.493 -5.489 1.00 0.00 H new ATOM 0 HA ASP A 12 2.014 -3.339 -4.172 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.980 -5.066 -6.699 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.894 -3.745 -6.313 1.00 0.00 H new ATOM 198 N SER A 13 2.032 -6.599 -4.073 1.00 0.00 N ATOM 199 CA SER A 13 1.442 -7.801 -3.463 1.00 0.00 C ATOM 200 C SER A 13 1.237 -7.684 -1.937 1.00 0.00 C ATOM 201 O SER A 13 0.484 -8.473 -1.359 1.00 0.00 O ATOM 202 CB SER A 13 2.331 -9.023 -3.752 1.00 0.00 C ATOM 203 OG SER A 13 2.629 -9.156 -5.139 1.00 0.00 O ATOM 0 H SER A 13 2.963 -6.768 -4.455 1.00 0.00 H new ATOM 0 HA SER A 13 0.456 -7.916 -3.913 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.260 -8.935 -3.189 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.830 -9.925 -3.402 1.00 0.00 H new ATOM 0 HG SER A 13 3.197 -9.943 -5.278 1.00 0.00 H new ATOM 209 N ASP A 14 1.875 -6.711 -1.271 1.00 0.00 N ATOM 210 CA ASP A 14 1.646 -6.401 0.150 1.00 0.00 C ATOM 211 C ASP A 14 0.407 -5.507 0.366 1.00 0.00 C ATOM 212 O ASP A 14 -0.101 -5.408 1.487 1.00 0.00 O ATOM 213 CB ASP A 14 2.873 -5.684 0.735 1.00 0.00 C ATOM 214 CG ASP A 14 4.182 -6.474 0.608 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.241 -7.643 1.059 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.171 -5.898 0.095 1.00 0.00 O ATOM 0 H ASP A 14 2.573 -6.109 -1.708 1.00 0.00 H new ATOM 0 HA ASP A 14 1.474 -7.351 0.656 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.991 -4.723 0.234 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.689 -5.474 1.789 1.00 0.00 H new ATOM 221 N CYS A 15 -0.070 -4.839 -0.690 1.00 0.00 N ATOM 222 CA CYS A 15 -1.125 -3.828 -0.637 1.00 0.00 C ATOM 223 C CYS A 15 -2.546 -4.400 -0.799 1.00 0.00 C ATOM 224 O CYS A 15 -2.744 -5.551 -1.204 1.00 0.00 O ATOM 225 CB CYS A 15 -0.814 -2.751 -1.691 1.00 0.00 C ATOM 226 SG CYS A 15 0.751 -1.877 -1.432 1.00 0.00 S ATOM 0 H CYS A 15 0.281 -4.994 -1.635 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.126 -3.390 0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.796 -3.219 -2.675 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.625 -2.023 -1.699 1.00 0.00 H new ATOM 231 N LEU A 16 -3.549 -3.569 -0.479 1.00 0.00 N ATOM 232 CA LEU A 16 -4.973 -3.883 -0.644 1.00 0.00 C ATOM 233 C LEU A 16 -5.361 -3.902 -2.141 1.00 0.00 C ATOM 234 O LEU A 16 -4.573 -3.527 -3.013 1.00 0.00 O ATOM 235 CB LEU A 16 -5.839 -2.889 0.174 1.00 0.00 C ATOM 236 CG LEU A 16 -5.666 -2.829 1.711 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.718 -4.220 2.360 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.403 -2.082 2.173 1.00 0.00 C ATOM 0 H LEU A 16 -3.387 -2.640 -0.090 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.164 -4.883 -0.254 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.650 -1.889 -0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.885 -3.119 -0.030 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.522 -2.247 2.053 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.592 -4.123 3.438 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.681 -4.685 2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.918 -4.840 1.955 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.356 -2.085 3.262 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.520 -2.578 1.770 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.437 -1.053 1.814 1.00 0.00 H new ATOM 250 N ALA A 17 -6.583 -4.341 -2.455 1.00 0.00 N ATOM 251 CA ALA A 17 -7.066 -4.460 -3.834 1.00 0.00 C ATOM 252 C ALA A 17 -7.073 -3.116 -4.586 1.00 0.00 C ATOM 253 O ALA A 17 -7.509 -2.094 -4.052 1.00 0.00 O ATOM 254 CB ALA A 17 -8.471 -5.055 -3.813 1.00 0.00 C ATOM 0 H ALA A 17 -7.269 -4.625 -1.756 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.378 -5.111 -4.372 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.842 -5.149 -4.834 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.442 -6.039 -3.346 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.134 -4.403 -3.245 1.00 0.00 H new ATOM 260 N GLY A 18 -6.593 -3.125 -5.834 1.00 0.00 N ATOM 261 CA GLY A 18 -6.493 -1.943 -6.703 1.00 0.00 C ATOM 262 C GLY A 18 -5.337 -0.997 -6.352 1.00 0.00 C ATOM 263 O GLY A 18 -5.062 -0.069 -7.115 1.00 0.00 O ATOM 0 H GLY A 18 -6.254 -3.976 -6.282 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.376 -2.274 -7.735 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.430 -1.388 -6.651 1.00 0.00 H new ATOM 267 N CYS A 19 -4.661 -1.211 -5.220 1.00 0.00 N ATOM 268 CA CYS A 19 -3.524 -0.384 -4.777 1.00 0.00 C ATOM 269 C CYS A 19 -2.190 -0.731 -5.464 1.00 0.00 C ATOM 270 O CYS A 19 -2.012 -1.828 -6.001 1.00 0.00 O ATOM 271 CB CYS A 19 -3.328 -0.538 -3.264 1.00 0.00 C ATOM 272 SG CYS A 19 -4.760 -0.178 -2.215 1.00 0.00 S ATOM 0 H CYS A 19 -4.886 -1.969 -4.576 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.781 0.639 -5.054 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.010 -1.561 -3.065 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.510 0.115 -2.959 1.00 0.00 H new ATOM 277 N VAL A 20 -1.232 0.194 -5.374 1.00 0.00 N ATOM 278 CA VAL A 20 0.188 0.017 -5.726 1.00 0.00 C ATOM 279 C VAL A 20 1.073 0.344 -4.522 1.00 0.00 C ATOM 280 O VAL A 20 0.696 1.149 -3.670 1.00 0.00 O ATOM 281 CB VAL A 20 0.637 0.885 -6.925 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.042 0.404 -8.219 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.388 2.394 -6.749 1.00 0.00 C ATOM 0 H VAL A 20 -1.430 1.136 -5.037 1.00 0.00 H new ATOM 0 HA VAL A 20 0.299 -1.027 -6.019 1.00 0.00 H new ATOM 0 HB VAL A 20 1.718 0.756 -6.984 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.284 1.025 -9.053 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.232 -0.634 -8.410 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.124 0.480 -8.112 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.733 2.926 -7.636 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.678 2.573 -6.610 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.933 2.753 -5.876 1.00 0.00 H new ATOM 293 N CYS A 21 2.267 -0.248 -4.463 1.00 0.00 N ATOM 294 CA CYS A 21 3.302 0.121 -3.497 1.00 0.00 C ATOM 295 C CYS A 21 4.116 1.315 -4.022 1.00 0.00 C ATOM 296 O CYS A 21 4.965 1.172 -4.908 1.00 0.00 O ATOM 297 CB CYS A 21 4.183 -1.094 -3.185 1.00 0.00 C ATOM 298 SG CYS A 21 5.387 -0.785 -1.868 1.00 0.00 S ATOM 0 H CYS A 21 2.545 -1.003 -5.090 1.00 0.00 H new ATOM 0 HA CYS A 21 2.837 0.435 -2.562 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.547 -1.931 -2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.713 -1.392 -4.090 1.00 0.00 H new ATOM 303 N GLY A 22 3.830 2.509 -3.490 1.00 0.00 N ATOM 304 CA GLY A 22 4.484 3.774 -3.858 1.00 0.00 C ATOM 305 C GLY A 22 5.943 3.899 -3.375 1.00 0.00 C ATOM 306 O GLY A 22 6.400 3.085 -2.563 1.00 0.00 O ATOM 0 H GLY A 22 3.117 2.627 -2.771 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.463 3.878 -4.943 1.00 0.00 H new ATOM 0 HA3 GLY A 22 3.906 4.601 -3.447 1.00 0.00 H new ATOM 310 N PRO A 23 6.682 4.925 -3.852 1.00 0.00 N ATOM 311 CA PRO A 23 8.113 5.104 -3.587 1.00 0.00 C ATOM 312 C PRO A 23 8.427 5.500 -2.135 1.00 0.00 C ATOM 313 O PRO A 23 9.552 5.300 -1.679 1.00 0.00 O ATOM 314 CB PRO A 23 8.569 6.185 -4.574 1.00 0.00 C ATOM 315 CG PRO A 23 7.310 7.021 -4.793 1.00 0.00 C ATOM 316 CD PRO A 23 6.201 5.972 -4.745 1.00 0.00 C ATOM 0 HA PRO A 23 8.645 4.162 -3.721 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.383 6.784 -4.165 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.930 5.751 -5.506 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.186 7.778 -4.018 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.332 7.544 -5.749 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.271 6.403 -4.376 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.996 5.574 -5.739 1.00 0.00 H new ATOM 324 N ASN A 24 7.441 6.011 -1.388 1.00 0.00 N ATOM 325 CA ASN A 24 7.530 6.255 0.060 1.00 0.00 C ATOM 326 C ASN A 24 7.551 4.969 0.922 1.00 0.00 C ATOM 327 O ASN A 24 7.753 5.045 2.137 1.00 0.00 O ATOM 328 CB ASN A 24 6.376 7.187 0.486 1.00 0.00 C ATOM 329 CG ASN A 24 4.968 6.622 0.287 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.761 5.550 -0.266 1.00 0.00 O ATOM 331 ND2 ASN A 24 3.954 7.338 0.737 1.00 0.00 N ATOM 0 H ASN A 24 6.537 6.273 -1.781 1.00 0.00 H new ATOM 0 HA ASN A 24 8.493 6.731 0.244 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.503 7.437 1.539 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.458 8.118 -0.075 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.999 6.998 0.624 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.125 8.232 1.198 1.00 0.00 H new ATOM 338 N GLY A 25 7.324 3.794 0.317 1.00 0.00 N ATOM 339 CA GLY A 25 7.248 2.496 1.002 1.00 0.00 C ATOM 340 C GLY A 25 5.865 2.172 1.574 1.00 0.00 C ATOM 341 O GLY A 25 5.742 1.194 2.309 1.00 0.00 O ATOM 0 H GLY A 25 7.184 3.719 -0.691 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.533 1.711 0.302 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.977 2.481 1.812 1.00 0.00 H new ATOM 345 N PHE A 26 4.835 2.968 1.258 1.00 0.00 N ATOM 346 CA PHE A 26 3.442 2.716 1.641 1.00 0.00 C ATOM 347 C PHE A 26 2.523 2.542 0.419 1.00 0.00 C ATOM 348 O PHE A 26 2.797 3.011 -0.688 1.00 0.00 O ATOM 349 CB PHE A 26 2.926 3.843 2.550 1.00 0.00 C ATOM 350 CG PHE A 26 3.571 3.896 3.923 1.00 0.00 C ATOM 351 CD1 PHE A 26 4.737 4.655 4.137 1.00 0.00 C ATOM 352 CD2 PHE A 26 2.982 3.208 5.001 1.00 0.00 C ATOM 353 CE1 PHE A 26 5.309 4.724 5.421 1.00 0.00 C ATOM 354 CE2 PHE A 26 3.550 3.278 6.285 1.00 0.00 C ATOM 355 CZ PHE A 26 4.718 4.034 6.494 1.00 0.00 C ATOM 0 H PHE A 26 4.951 3.824 0.716 1.00 0.00 H new ATOM 0 HA PHE A 26 3.422 1.776 2.192 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.089 4.798 2.050 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.849 3.727 2.674 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.193 5.185 3.314 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.088 2.623 4.840 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.203 5.308 5.582 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.091 2.753 7.109 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.160 4.084 7.478 1.00 0.00 H new ATOM 365 N CYS A 27 1.404 1.857 0.641 1.00 0.00 N ATOM 366 CA CYS A 27 0.374 1.584 -0.361 1.00 0.00 C ATOM 367 C CYS A 27 -0.504 2.808 -0.678 1.00 0.00 C ATOM 368 O CYS A 27 -0.806 3.622 0.202 1.00 0.00 O ATOM 369 CB CYS A 27 -0.481 0.417 0.136 1.00 0.00 C ATOM 370 SG CYS A 27 0.471 -1.098 0.427 1.00 0.00 S ATOM 0 H CYS A 27 1.181 1.463 1.555 1.00 0.00 H new ATOM 0 HA CYS A 27 0.869 1.329 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.978 0.708 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.263 0.212 -0.595 1.00 0.00 H new ATOM 375 N GLY A 28 -0.954 2.903 -1.934 1.00 0.00 N ATOM 376 CA GLY A 28 -1.890 3.917 -2.443 1.00 0.00 C ATOM 377 C GLY A 28 -2.243 3.721 -3.918 1.00 0.00 C ATOM 378 O GLY A 28 -2.603 4.726 -4.570 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.154 2.571 -4.405 1.00 0.00 O ATOM 0 H GLY A 28 -0.664 2.246 -2.658 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.804 3.889 -1.850 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.453 4.906 -2.309 1.00 0.00 H new TER 383 GLY A 28