USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 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 10 LYS NZ :NH3+ 145:sc= 0.446 (180deg=0) USER MOD Set 1.2: A 11 GLN : amide:sc= 1.03 K(o=2,f=-1.6) USER MOD Set 1.3: A 13 SER OG : rot -150:sc= 0.569 USER MOD Single : A 1 GLY N :NH3+ -133:sc= 0.0587 (180deg=0) USER MOD Single : A 7 MET CE :methyl -174:sc= -0.0207 (180deg=-0.115) USER MOD Single : A 24 ASN : amide:sc= 0.391 K(o=0.39,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.750 0.967 -6.338 1.00 0.00 N ATOM 2 CA GLY A 1 -10.285 1.188 -6.338 1.00 0.00 C ATOM 3 C GLY A 1 -9.661 0.946 -4.968 1.00 0.00 C ATOM 4 O GLY A 1 -10.265 0.315 -4.098 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.013 0.382 -7.157 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.028 0.481 -5.462 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.239 1.883 -6.396 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.820 0.525 -7.068 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.074 2.209 -6.655 1.00 0.00 H new ATOM 10 N CYS A 2 -8.440 1.449 -4.758 1.00 0.00 N ATOM 11 CA CYS A 2 -7.687 1.299 -3.498 1.00 0.00 C ATOM 12 C CYS A 2 -8.417 1.952 -2.297 1.00 0.00 C ATOM 13 O CYS A 2 -8.796 3.128 -2.408 1.00 0.00 O ATOM 14 CB CYS A 2 -6.293 1.916 -3.692 1.00 0.00 C ATOM 15 SG CYS A 2 -5.153 1.747 -2.290 1.00 0.00 S ATOM 0 H CYS A 2 -7.935 1.981 -5.467 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.602 0.238 -3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.833 1.459 -4.568 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.413 2.977 -3.913 1.00 0.00 H new ATOM 20 N PRO A 3 -8.618 1.245 -1.161 1.00 0.00 N ATOM 21 CA PRO A 3 -9.228 1.813 0.042 1.00 0.00 C ATOM 22 C PRO A 3 -8.289 2.805 0.746 1.00 0.00 C ATOM 23 O PRO A 3 -7.078 2.801 0.528 1.00 0.00 O ATOM 24 CB PRO A 3 -9.566 0.613 0.937 1.00 0.00 C ATOM 25 CG PRO A 3 -8.507 -0.416 0.551 1.00 0.00 C ATOM 26 CD PRO A 3 -8.340 -0.171 -0.947 1.00 0.00 C ATOM 0 HA PRO A 3 -10.119 2.392 -0.200 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.511 0.871 1.995 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.574 0.243 0.751 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.574 -0.262 1.094 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.834 -1.434 0.762 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.331 -0.423 -1.273 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.025 -0.794 -1.522 1.00 0.00 H new ATOM 34 N ARG A 4 -8.853 3.630 1.638 1.00 0.00 N ATOM 35 CA ARG A 4 -8.152 4.701 2.378 1.00 0.00 C ATOM 36 C ARG A 4 -7.203 4.214 3.499 1.00 0.00 C ATOM 37 O ARG A 4 -6.825 4.983 4.386 1.00 0.00 O ATOM 38 CB ARG A 4 -9.190 5.723 2.888 1.00 0.00 C ATOM 39 CG ARG A 4 -10.168 5.153 3.934 1.00 0.00 C ATOM 40 CD ARG A 4 -11.125 6.221 4.480 1.00 0.00 C ATOM 41 NE ARG A 4 -12.069 6.703 3.454 1.00 0.00 N ATOM 42 CZ ARG A 4 -12.925 7.711 3.588 1.00 0.00 C ATOM 43 NH1 ARG A 4 -13.016 8.406 4.703 1.00 0.00 N ATOM 44 NH2 ARG A 4 -13.716 8.035 2.586 1.00 0.00 N ATOM 0 H ARG A 4 -9.843 3.573 1.876 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.473 5.181 1.673 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.665 6.574 3.322 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.761 6.100 2.039 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.746 4.346 3.485 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.602 4.720 4.759 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.684 5.809 5.320 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.547 7.062 4.863 1.00 0.00 H new ATOM 0 HE ARG A 4 -12.064 6.217 2.557 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -12.419 8.177 5.497 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -13.684 9.174 4.772 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -13.670 7.513 1.711 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.374 8.808 2.685 1.00 0.00 H new ATOM 58 N ILE A 5 -6.837 2.931 3.494 1.00 0.00 N ATOM 59 CA ILE A 5 -5.999 2.270 4.511 1.00 0.00 C ATOM 60 C ILE A 5 -4.517 2.584 4.244 1.00 0.00 C ATOM 61 O ILE A 5 -3.987 2.229 3.188 1.00 0.00 O ATOM 62 CB ILE A 5 -6.278 0.741 4.518 1.00 0.00 C ATOM 63 CG1 ILE A 5 -7.761 0.455 4.862 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.346 0.021 5.515 1.00 0.00 C ATOM 65 CD1 ILE A 5 -8.184 -1.007 4.666 1.00 0.00 C ATOM 0 H ILE A 5 -7.126 2.293 2.753 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.247 2.652 5.501 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.077 0.356 3.518 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.942 0.738 5.899 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.394 1.090 4.243 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.558 -1.048 5.504 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.308 0.188 5.228 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.513 0.414 6.518 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.236 -1.120 4.929 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.038 -1.291 3.624 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.579 -1.650 5.306 1.00 0.00 H new ATOM 77 N LEU A 6 -3.838 3.219 5.208 1.00 0.00 N ATOM 78 CA LEU A 6 -2.384 3.418 5.185 1.00 0.00 C ATOM 79 C LEU A 6 -1.680 2.147 5.689 1.00 0.00 C ATOM 80 O LEU A 6 -2.056 1.592 6.725 1.00 0.00 O ATOM 81 CB LEU A 6 -2.026 4.662 6.025 1.00 0.00 C ATOM 82 CG LEU A 6 -0.543 5.086 5.946 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.147 5.537 4.530 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.281 6.232 6.933 1.00 0.00 C ATOM 0 H LEU A 6 -4.288 3.613 6.034 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.039 3.597 4.167 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.647 5.496 5.698 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.279 4.466 7.067 1.00 0.00 H new ATOM 0 HG LEU A 6 0.062 4.216 6.203 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.904 5.826 4.521 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.304 4.717 3.830 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.760 6.388 4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.766 6.529 6.876 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.914 7.082 6.680 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.509 5.899 7.946 1.00 0.00 H new ATOM 96 N MET A 7 -0.661 1.687 4.958 1.00 0.00 N ATOM 97 CA MET A 7 0.013 0.396 5.179 1.00 0.00 C ATOM 98 C MET A 7 1.384 0.410 4.500 1.00 0.00 C ATOM 99 O MET A 7 1.478 0.876 3.366 1.00 0.00 O ATOM 100 CB MET A 7 -0.887 -0.720 4.609 1.00 0.00 C ATOM 101 CG MET A 7 -0.341 -2.136 4.834 1.00 0.00 C ATOM 102 SD MET A 7 -1.377 -3.454 4.140 1.00 0.00 S ATOM 103 CE MET A 7 -2.804 -3.374 5.255 1.00 0.00 C ATOM 0 H MET A 7 -0.269 2.212 4.176 1.00 0.00 H new ATOM 0 HA MET A 7 0.173 0.217 6.242 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.874 -0.645 5.065 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.017 -0.557 3.539 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.654 -2.203 4.395 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.229 -2.304 5.905 1.00 0.00 H new ATOM 0 HE1 MET A 7 -3.488 -4.193 5.030 1.00 0.00 H new ATOM 0 HE2 MET A 7 -2.464 -3.458 6.287 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.319 -2.423 5.119 1.00 0.00 H new ATOM 113 N ARG A 8 2.439 -0.084 5.162 1.00 0.00 N ATOM 114 CA ARG A 8 3.778 -0.191 4.554 1.00 0.00 C ATOM 115 C ARG A 8 3.953 -1.478 3.740 1.00 0.00 C ATOM 116 O ARG A 8 3.322 -2.503 4.012 1.00 0.00 O ATOM 117 CB ARG A 8 4.905 -0.016 5.586 1.00 0.00 C ATOM 118 CG ARG A 8 4.979 1.450 6.037 1.00 0.00 C ATOM 119 CD ARG A 8 6.276 1.820 6.769 1.00 0.00 C ATOM 120 NE ARG A 8 7.465 1.758 5.892 1.00 0.00 N ATOM 121 CZ ARG A 8 7.821 2.621 4.944 1.00 0.00 C ATOM 122 NH1 ARG A 8 7.083 3.661 4.613 1.00 0.00 N ATOM 123 NH2 ARG A 8 8.954 2.447 4.299 1.00 0.00 N ATOM 0 H ARG A 8 2.393 -0.418 6.125 1.00 0.00 H new ATOM 0 HA ARG A 8 3.856 0.639 3.852 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.726 -0.661 6.446 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.857 -0.320 5.152 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.873 2.093 5.163 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.133 1.660 6.692 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.183 2.826 7.177 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.417 1.145 7.613 1.00 0.00 H new ATOM 0 HE ARG A 8 8.085 0.960 6.030 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.198 3.831 5.091 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.397 4.296 3.879 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.554 1.654 4.527 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.233 3.105 3.571 1.00 0.00 H new ATOM 137 N CYS A 9 4.828 -1.410 2.737 1.00 0.00 N ATOM 138 CA CYS A 9 5.009 -2.434 1.701 1.00 0.00 C ATOM 139 C CYS A 9 6.436 -2.486 1.126 1.00 0.00 C ATOM 140 O CYS A 9 7.188 -1.510 1.159 1.00 0.00 O ATOM 141 CB CYS A 9 3.995 -2.147 0.580 1.00 0.00 C ATOM 142 SG CYS A 9 4.131 -0.489 -0.146 1.00 0.00 S ATOM 0 H CYS A 9 5.454 -0.613 2.617 1.00 0.00 H new ATOM 0 HA CYS A 9 4.843 -3.410 2.156 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.124 -2.888 -0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.988 -2.276 0.976 1.00 0.00 H new ATOM 147 N LYS A 10 6.788 -3.649 0.572 1.00 0.00 N ATOM 148 CA LYS A 10 7.986 -3.895 -0.243 1.00 0.00 C ATOM 149 C LYS A 10 7.620 -3.946 -1.743 1.00 0.00 C ATOM 150 O LYS A 10 8.429 -3.578 -2.598 1.00 0.00 O ATOM 151 CB LYS A 10 8.613 -5.218 0.242 1.00 0.00 C ATOM 152 CG LYS A 10 9.908 -5.589 -0.505 1.00 0.00 C ATOM 153 CD LYS A 10 10.656 -6.759 0.156 1.00 0.00 C ATOM 154 CE LYS A 10 9.887 -8.092 0.177 1.00 0.00 C ATOM 155 NZ LYS A 10 9.813 -8.740 -1.161 1.00 0.00 N ATOM 0 H LYS A 10 6.219 -4.488 0.684 1.00 0.00 H new ATOM 0 HA LYS A 10 8.708 -3.086 -0.129 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.826 -5.141 1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.888 -6.022 0.119 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.667 -5.852 -1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.563 -4.719 -0.543 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.600 -6.909 -0.368 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.901 -6.482 1.181 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.369 -8.773 0.878 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.877 -7.917 0.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.856 -9.773 -1.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.919 -8.479 -1.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.612 -8.422 -1.746 1.00 0.00 H new ATOM 169 N GLN A 11 6.392 -4.374 -2.057 1.00 0.00 N ATOM 170 CA GLN A 11 5.853 -4.551 -3.407 1.00 0.00 C ATOM 171 C GLN A 11 4.316 -4.468 -3.393 1.00 0.00 C ATOM 172 O GLN A 11 3.686 -4.535 -2.338 1.00 0.00 O ATOM 173 CB GLN A 11 6.359 -5.887 -3.992 1.00 0.00 C ATOM 174 CG GLN A 11 5.954 -7.124 -3.167 1.00 0.00 C ATOM 175 CD GLN A 11 6.656 -8.387 -3.664 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.796 -8.666 -3.305 1.00 0.00 O ATOM 177 NE2 GLN A 11 6.032 -9.189 -4.504 1.00 0.00 N ATOM 0 H GLN A 11 5.713 -4.619 -1.337 1.00 0.00 H new ATOM 0 HA GLN A 11 6.206 -3.745 -4.051 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.974 -5.997 -5.006 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.446 -5.852 -4.065 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.201 -6.959 -2.118 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.874 -7.262 -3.223 1.00 0.00 H new ATOM 0 HE21 GLN A 11 5.084 -8.969 -4.810 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.497 -10.029 -4.847 1.00 0.00 H new ATOM 186 N ASP A 12 3.699 -4.338 -4.571 1.00 0.00 N ATOM 187 CA ASP A 12 2.239 -4.173 -4.733 1.00 0.00 C ATOM 188 C ASP A 12 1.441 -5.370 -4.178 1.00 0.00 C ATOM 189 O ASP A 12 0.289 -5.226 -3.773 1.00 0.00 O ATOM 190 CB ASP A 12 1.916 -4.009 -6.228 1.00 0.00 C ATOM 191 CG ASP A 12 2.830 -3.011 -6.956 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.729 -1.791 -6.697 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.662 -3.459 -7.783 1.00 0.00 O ATOM 0 H ASP A 12 4.202 -4.344 -5.458 1.00 0.00 H new ATOM 0 HA ASP A 12 1.945 -3.290 -4.165 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.994 -4.981 -6.715 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.881 -3.682 -6.333 1.00 0.00 H new ATOM 198 N SER A 13 2.070 -6.547 -4.133 1.00 0.00 N ATOM 199 CA SER A 13 1.527 -7.792 -3.571 1.00 0.00 C ATOM 200 C SER A 13 1.260 -7.719 -2.051 1.00 0.00 C ATOM 201 O SER A 13 0.497 -8.534 -1.524 1.00 0.00 O ATOM 202 CB SER A 13 2.505 -8.953 -3.835 1.00 0.00 C ATOM 203 OG SER A 13 3.140 -8.878 -5.111 1.00 0.00 O ATOM 0 H SER A 13 3.013 -6.666 -4.503 1.00 0.00 H new ATOM 0 HA SER A 13 0.570 -7.954 -4.066 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.268 -8.960 -3.057 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.966 -9.897 -3.760 1.00 0.00 H new ATOM 0 HG SER A 13 3.343 -9.782 -5.429 1.00 0.00 H new ATOM 209 N ASP A 14 1.866 -6.761 -1.338 1.00 0.00 N ATOM 210 CA ASP A 14 1.610 -6.511 0.090 1.00 0.00 C ATOM 211 C ASP A 14 0.341 -5.665 0.320 1.00 0.00 C ATOM 212 O ASP A 14 -0.230 -5.685 1.413 1.00 0.00 O ATOM 213 CB ASP A 14 2.802 -5.774 0.719 1.00 0.00 C ATOM 214 CG ASP A 14 4.138 -6.523 0.601 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.211 -7.709 1.009 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.127 -5.891 0.159 1.00 0.00 O ATOM 0 H ASP A 14 2.557 -6.128 -1.740 1.00 0.00 H new ATOM 0 HA ASP A 14 1.466 -7.485 0.557 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.902 -4.798 0.245 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.590 -5.596 1.773 1.00 0.00 H new ATOM 221 N CYS A 15 -0.086 -4.907 -0.696 1.00 0.00 N ATOM 222 CA CYS A 15 -1.153 -3.910 -0.610 1.00 0.00 C ATOM 223 C CYS A 15 -2.565 -4.489 -0.822 1.00 0.00 C ATOM 224 O CYS A 15 -2.741 -5.629 -1.270 1.00 0.00 O ATOM 225 CB CYS A 15 -0.835 -2.780 -1.603 1.00 0.00 C ATOM 226 SG CYS A 15 0.711 -1.899 -1.261 1.00 0.00 S ATOM 0 H CYS A 15 0.317 -4.975 -1.631 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.177 -3.520 0.408 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.786 -3.199 -2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.657 -2.064 -1.596 1.00 0.00 H new ATOM 231 N LEU A 16 -3.586 -3.682 -0.496 1.00 0.00 N ATOM 232 CA LEU A 16 -5.001 -4.018 -0.695 1.00 0.00 C ATOM 233 C LEU A 16 -5.368 -4.008 -2.196 1.00 0.00 C ATOM 234 O LEU A 16 -4.574 -3.600 -3.050 1.00 0.00 O ATOM 235 CB LEU A 16 -5.908 -3.067 0.127 1.00 0.00 C ATOM 236 CG LEU A 16 -5.703 -2.962 1.658 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.550 -4.333 2.331 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.542 -2.036 2.061 1.00 0.00 C ATOM 0 H LEU A 16 -3.447 -2.761 -0.079 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.170 -5.031 -0.330 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.795 -2.066 -0.288 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.941 -3.369 -0.046 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.622 -2.505 2.025 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.409 -4.198 3.403 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.447 -4.927 2.155 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.685 -4.849 1.913 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.457 -2.011 3.147 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.612 -2.411 1.633 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.733 -1.030 1.688 1.00 0.00 H new ATOM 250 N ALA A 17 -6.583 -4.448 -2.533 1.00 0.00 N ATOM 251 CA ALA A 17 -7.061 -4.512 -3.917 1.00 0.00 C ATOM 252 C ALA A 17 -7.079 -3.137 -4.608 1.00 0.00 C ATOM 253 O ALA A 17 -7.512 -2.139 -4.027 1.00 0.00 O ATOM 254 CB ALA A 17 -8.460 -5.120 -3.926 1.00 0.00 C ATOM 0 H ALA A 17 -7.267 -4.772 -1.849 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.366 -5.133 -4.482 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.827 -5.173 -4.951 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.423 -6.123 -3.501 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.131 -4.499 -3.332 1.00 0.00 H new ATOM 260 N GLY A 18 -6.605 -3.091 -5.858 1.00 0.00 N ATOM 261 CA GLY A 18 -6.509 -1.872 -6.674 1.00 0.00 C ATOM 262 C GLY A 18 -5.354 -0.942 -6.284 1.00 0.00 C ATOM 263 O GLY A 18 -5.082 0.018 -7.008 1.00 0.00 O ATOM 0 H GLY A 18 -6.268 -3.922 -6.344 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.394 -2.157 -7.720 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.446 -1.321 -6.595 1.00 0.00 H new ATOM 267 N CYS A 19 -4.674 -1.200 -5.162 1.00 0.00 N ATOM 268 CA CYS A 19 -3.541 -0.387 -4.691 1.00 0.00 C ATOM 269 C CYS A 19 -2.206 -0.711 -5.385 1.00 0.00 C ATOM 270 O CYS A 19 -2.019 -1.799 -5.938 1.00 0.00 O ATOM 271 CB CYS A 19 -3.352 -0.581 -3.182 1.00 0.00 C ATOM 272 SG CYS A 19 -4.790 -0.251 -2.133 1.00 0.00 S ATOM 0 H CYS A 19 -4.894 -1.984 -4.548 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.797 0.643 -4.938 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.033 -1.609 -3.008 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.537 0.065 -2.855 1.00 0.00 H new ATOM 277 N VAL A 20 -1.258 0.222 -5.284 1.00 0.00 N ATOM 278 CA VAL A 20 0.161 0.064 -5.642 1.00 0.00 C ATOM 279 C VAL A 20 1.046 0.387 -4.437 1.00 0.00 C ATOM 280 O VAL A 20 0.665 1.179 -3.577 1.00 0.00 O ATOM 281 CB VAL A 20 0.598 0.953 -6.832 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.078 0.477 -8.131 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.328 2.455 -6.638 1.00 0.00 C ATOM 0 H VAL A 20 -1.465 1.157 -4.933 1.00 0.00 H new ATOM 0 HA VAL A 20 0.281 -0.975 -5.948 1.00 0.00 H new ATOM 0 HB VAL A 20 1.680 0.841 -6.894 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.238 1.111 -8.959 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.209 -0.555 -8.334 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.161 0.537 -8.021 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.665 3.002 -7.519 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.741 2.617 -6.497 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.868 2.811 -5.761 1.00 0.00 H new ATOM 293 N CYS A 21 2.242 -0.201 -4.387 1.00 0.00 N ATOM 294 CA CYS A 21 3.280 0.167 -3.425 1.00 0.00 C ATOM 295 C CYS A 21 4.133 1.317 -3.990 1.00 0.00 C ATOM 296 O CYS A 21 4.965 1.117 -4.882 1.00 0.00 O ATOM 297 CB CYS A 21 4.126 -1.064 -3.079 1.00 0.00 C ATOM 298 SG CYS A 21 5.331 -0.751 -1.766 1.00 0.00 S ATOM 0 H CYS A 21 2.519 -0.952 -5.019 1.00 0.00 H new ATOM 0 HA CYS A 21 2.822 0.522 -2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.467 -1.876 -2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.651 -1.400 -3.973 1.00 0.00 H new ATOM 303 N GLY A 22 3.899 2.535 -3.490 1.00 0.00 N ATOM 304 CA GLY A 22 4.594 3.763 -3.906 1.00 0.00 C ATOM 305 C GLY A 22 6.061 3.848 -3.439 1.00 0.00 C ATOM 306 O GLY A 22 6.496 3.035 -2.614 1.00 0.00 O ATOM 0 H GLY A 22 3.202 2.701 -2.764 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.566 3.832 -4.993 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.050 4.624 -3.518 1.00 0.00 H new ATOM 310 N PRO A 23 6.832 4.839 -3.937 1.00 0.00 N ATOM 311 CA PRO A 23 8.264 4.993 -3.654 1.00 0.00 C ATOM 312 C PRO A 23 8.560 5.409 -2.203 1.00 0.00 C ATOM 313 O PRO A 23 9.660 5.167 -1.711 1.00 0.00 O ATOM 314 CB PRO A 23 8.758 6.046 -4.654 1.00 0.00 C ATOM 315 CG PRO A 23 7.519 6.902 -4.912 1.00 0.00 C ATOM 316 CD PRO A 23 6.386 5.879 -4.858 1.00 0.00 C ATOM 0 HA PRO A 23 8.780 4.039 -3.764 1.00 0.00 H new ATOM 0 HB2 PRO A 23 9.576 6.638 -4.243 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.127 5.587 -5.571 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.399 7.679 -4.157 1.00 0.00 H new ATOM 0 HG3 PRO A 23 7.567 7.402 -5.879 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.461 6.338 -4.510 1.00 0.00 H new ATOM 0 HD3 PRO A 23 6.185 5.466 -5.846 1.00 0.00 H new ATOM 324 N ASN A 24 7.577 5.982 -1.498 1.00 0.00 N ATOM 325 CA ASN A 24 7.619 6.246 -0.051 1.00 0.00 C ATOM 326 C ASN A 24 7.543 4.971 0.826 1.00 0.00 C ATOM 327 O ASN A 24 7.672 5.047 2.053 1.00 0.00 O ATOM 328 CB ASN A 24 6.490 7.237 0.299 1.00 0.00 C ATOM 329 CG ASN A 24 5.071 6.747 -0.007 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.839 5.629 -0.448 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.075 7.583 0.223 1.00 0.00 N ATOM 0 H ASN A 24 6.704 6.284 -1.930 1.00 0.00 H new ATOM 0 HA ASN A 24 8.593 6.679 0.178 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.554 7.474 1.361 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.662 8.165 -0.246 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.115 7.297 0.033 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.266 8.515 0.591 1.00 0.00 H new ATOM 338 N GLY A 25 7.310 3.799 0.219 1.00 0.00 N ATOM 339 CA GLY A 25 7.175 2.506 0.900 1.00 0.00 C ATOM 340 C GLY A 25 5.799 2.272 1.528 1.00 0.00 C ATOM 341 O GLY A 25 5.666 1.341 2.318 1.00 0.00 O ATOM 0 H GLY A 25 7.207 3.724 -0.793 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.377 1.708 0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.935 2.436 1.679 1.00 0.00 H new ATOM 345 N PHE A 26 4.795 3.096 1.199 1.00 0.00 N ATOM 346 CA PHE A 26 3.395 2.901 1.589 1.00 0.00 C ATOM 347 C PHE A 26 2.508 2.504 0.396 1.00 0.00 C ATOM 348 O PHE A 26 2.759 2.866 -0.756 1.00 0.00 O ATOM 349 CB PHE A 26 2.826 4.173 2.237 1.00 0.00 C ATOM 350 CG PHE A 26 3.442 4.581 3.561 1.00 0.00 C ATOM 351 CD1 PHE A 26 2.997 3.980 4.753 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.404 5.607 3.617 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.488 4.423 5.995 1.00 0.00 C ATOM 354 CE2 PHE A 26 4.905 6.041 4.857 1.00 0.00 C ATOM 355 CZ PHE A 26 4.444 5.451 6.047 1.00 0.00 C ATOM 0 H PHE A 26 4.939 3.937 0.640 1.00 0.00 H new ATOM 0 HA PHE A 26 3.386 2.083 2.310 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.945 4.998 1.535 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.755 4.033 2.386 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.277 3.176 4.714 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.759 6.063 2.704 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.130 3.972 6.909 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.644 6.828 4.895 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.824 5.788 7.000 1.00 0.00 H new ATOM 365 N CYS A 27 1.419 1.798 0.696 1.00 0.00 N ATOM 366 CA CYS A 27 0.336 1.494 -0.238 1.00 0.00 C ATOM 367 C CYS A 27 -0.538 2.725 -0.537 1.00 0.00 C ATOM 368 O CYS A 27 -0.799 3.551 0.345 1.00 0.00 O ATOM 369 CB CYS A 27 -0.518 0.365 0.346 1.00 0.00 C ATOM 370 SG CYS A 27 0.394 -1.177 0.620 1.00 0.00 S ATOM 0 H CYS A 27 1.261 1.409 1.626 1.00 0.00 H new ATOM 0 HA CYS A 27 0.777 1.184 -1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.944 0.697 1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.352 0.168 -0.327 1.00 0.00 H new ATOM 375 N GLY A 28 -1.027 2.820 -1.777 1.00 0.00 N ATOM 376 CA GLY A 28 -1.951 3.856 -2.264 1.00 0.00 C ATOM 377 C GLY A 28 -2.307 3.699 -3.743 1.00 0.00 C ATOM 378 O GLY A 28 -2.202 2.567 -4.267 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.685 4.718 -4.364 1.00 0.00 O ATOM 0 H GLY A 28 -0.780 2.148 -2.504 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.865 3.826 -1.672 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.502 4.837 -2.107 1.00 0.00 H new TER 383 GLY A 28