USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 244 hydrogens (12 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 NoAdj-H: A 8 DBB HB3 : A 8 DBB CB : A 13 CYS SG :(H bumps) USER MOD NoAdj-H: A 8 DBB H1 : A 8 DBB N : A 7 LYS C :(H bumps) USER MOD NoAdj-H: A 8 DBB H : A 8 DBB N : A 7 LYS C :(H bumps) USER MOD NoAdj-H: A 10 DBB HB3 : A 10 DBB CB : A 32 CYS SG :(H bumps) USER MOD NoAdj-H: A 10 DBB H1 : A 10 DBB N : A 9 LEU C :(H bumps) USER MOD Single : A 1 ALA N :NH3+ -115:sc= 0.09 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -2.17 K(o=-2.2,f=-4.7!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -2.07 USER MOD Single : A 24 THR OG1 : rot 150:sc= -1.51 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.404 K(o=-0.4,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.668 -2.405 -5.212 1.00 0.00 N ATOM 2 CA ALA A 1 -17.236 -3.057 -4.004 1.00 0.00 C ATOM 3 C ALA A 1 -17.480 -2.038 -2.895 1.00 0.00 C ATOM 4 O ALA A 1 -17.071 -0.883 -3.000 1.00 0.00 O ATOM 5 CB ALA A 1 -16.308 -4.157 -3.513 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.346 -2.478 -5.997 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.480 -1.402 -5.009 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.780 -2.877 -5.476 1.00 0.00 H new ATOM 0 HA ALA A 1 -18.195 -3.498 -4.276 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -16.737 -4.626 -2.627 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -16.184 -4.905 -4.296 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -15.337 -3.729 -3.263 1.00 0.00 H new ATOM 13 N ASP A 2 -18.149 -2.475 -1.833 1.00 0.00 N ATOM 14 CA ASP A 2 -18.446 -1.601 -0.704 1.00 0.00 C ATOM 15 C ASP A 2 -17.440 -1.808 0.423 1.00 0.00 C ATOM 16 O ASP A 2 -17.791 -1.744 1.601 1.00 0.00 O ATOM 17 CB ASP A 2 -19.864 -1.859 -0.193 1.00 0.00 C ATOM 18 CG ASP A 2 -20.924 -1.307 -1.126 1.00 0.00 C ATOM 19 OD1 ASP A 2 -20.633 -0.326 -1.841 1.00 0.00 O ATOM 20 OD2 ASP A 2 -22.045 -1.858 -1.142 1.00 0.00 O ATOM 0 H ASP A 2 -18.496 -3.429 -1.731 1.00 0.00 H new ATOM 0 HA ASP A 2 -18.373 -0.569 -1.046 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -20.014 -2.932 -0.071 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -19.980 -1.407 0.792 1.00 0.00 H new ATOM 25 N ARG A 3 -16.188 -2.057 0.053 1.00 0.00 N ATOM 26 CA ARG A 3 -15.129 -2.274 1.032 1.00 0.00 C ATOM 27 C ARG A 3 -13.980 -1.293 0.816 1.00 0.00 C ATOM 28 O ARG A 3 -12.810 -1.653 0.954 1.00 0.00 O ATOM 29 CB ARG A 3 -14.617 -3.714 0.949 1.00 0.00 C ATOM 30 CG ARG A 3 -14.606 -4.435 2.287 1.00 0.00 C ATOM 31 CD ARG A 3 -14.568 -5.944 2.109 1.00 0.00 C ATOM 32 NE ARG A 3 -15.541 -6.622 2.963 1.00 0.00 N ATOM 33 CZ ARG A 3 -15.423 -6.727 4.284 1.00 0.00 C ATOM 34 NH1 ARG A 3 -14.376 -6.202 4.909 1.00 0.00 N ATOM 35 NH2 ARG A 3 -16.354 -7.360 4.984 1.00 0.00 N ATOM 0 H ARG A 3 -15.882 -2.114 -0.918 1.00 0.00 H new ATOM 0 HA ARG A 3 -15.543 -2.103 2.026 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -15.240 -4.272 0.250 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.606 -3.708 0.541 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -13.740 -4.114 2.867 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -15.492 -4.158 2.858 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -14.767 -6.191 1.066 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -13.567 -6.311 2.338 1.00 0.00 H new ATOM 0 HE ARG A 3 -16.359 -7.040 2.520 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.656 -5.714 4.376 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.292 -6.286 5.922 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -17.160 -7.766 4.510 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.264 -7.441 5.997 1.00 0.00 H new ATOM 49 N GLY A 4 -14.321 -0.055 0.475 1.00 0.00 N ATOM 50 CA GLY A 4 -13.307 0.957 0.244 1.00 0.00 C ATOM 51 C GLY A 4 -12.421 0.629 -0.941 1.00 0.00 C ATOM 52 O GLY A 4 -11.886 -0.476 -1.037 1.00 0.00 O ATOM 0 H GLY A 4 -15.282 0.266 0.354 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.790 1.920 0.077 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.691 1.060 1.137 1.00 0.00 H new ATOM 56 N TRP A 5 -12.265 1.589 -1.846 1.00 0.00 N ATOM 57 CA TRP A 5 -11.438 1.394 -3.031 1.00 0.00 C ATOM 58 C TRP A 5 -9.989 1.111 -2.644 1.00 0.00 C ATOM 59 O TRP A 5 -9.506 -0.011 -2.799 1.00 0.00 O ATOM 60 CB TRP A 5 -11.511 2.623 -3.941 1.00 0.00 C ATOM 61 CG TRP A 5 -11.091 2.342 -5.352 1.00 0.00 C ATOM 62 CD1 TRP A 5 -9.910 1.795 -5.762 1.00 0.00 C ATOM 63 CD2 TRP A 5 -11.851 2.596 -6.539 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.888 1.692 -7.132 1.00 0.00 N ATOM 65 CE2 TRP A 5 -11.069 2.177 -7.633 1.00 0.00 C ATOM 66 CE3 TRP A 5 -13.117 3.136 -6.784 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -11.511 2.282 -8.949 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -13.555 3.239 -8.092 1.00 0.00 C ATOM 69 CH2 TRP A 5 -12.754 2.813 -9.159 1.00 0.00 C ATOM 0 H TRP A 5 -12.700 2.509 -1.782 1.00 0.00 H new ATOM 0 HA TRP A 5 -11.823 0.530 -3.574 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -12.532 3.005 -3.942 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -10.877 3.409 -3.530 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -9.109 1.488 -5.105 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -9.119 1.316 -7.686 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -13.741 3.467 -5.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.895 1.956 -9.774 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -14.531 3.655 -8.294 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -13.126 2.906 -10.169 1.00 0.00 H new ATOM 80 N ILE A 6 -9.301 2.132 -2.138 1.00 0.00 N ATOM 81 CA ILE A 6 -7.905 1.991 -1.728 1.00 0.00 C ATOM 82 C ILE A 6 -7.086 1.257 -2.786 1.00 0.00 C ATOM 83 O ILE A 6 -7.002 0.028 -2.778 1.00 0.00 O ATOM 84 CB ILE A 6 -7.786 1.236 -0.390 1.00 0.00 C ATOM 85 CG1 ILE A 6 -8.750 1.826 0.640 1.00 0.00 C ATOM 86 CG2 ILE A 6 -6.355 1.288 0.123 1.00 0.00 C ATOM 87 CD1 ILE A 6 -8.923 0.963 1.871 1.00 0.00 C ATOM 0 H ILE A 6 -9.687 3.066 -2.002 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.511 3.000 -1.606 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.053 0.192 -0.554 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.388 2.808 0.943 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.723 1.975 0.171 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.288 0.750 1.069 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.690 0.825 -0.606 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.060 2.326 0.274 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.620 1.444 2.557 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -9.314 -0.012 1.580 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.959 0.835 2.364 1.00 0.00 H new ATOM 99 N LYS A 7 -6.487 2.015 -3.699 1.00 0.00 N ATOM 100 CA LYS A 7 -5.679 1.434 -4.765 1.00 0.00 C ATOM 101 C LYS A 7 -4.223 1.874 -4.652 1.00 0.00 C ATOM 102 O LYS A 7 -3.615 2.302 -5.634 1.00 0.00 O ATOM 103 CB LYS A 7 -6.243 1.830 -6.132 1.00 0.00 C ATOM 104 CG LYS A 7 -6.245 3.330 -6.379 1.00 0.00 C ATOM 105 CD LYS A 7 -6.846 3.670 -7.733 1.00 0.00 C ATOM 106 CE LYS A 7 -6.718 5.153 -8.043 1.00 0.00 C ATOM 107 NZ LYS A 7 -7.582 5.560 -9.185 1.00 0.00 N ATOM 0 H LYS A 7 -6.546 3.033 -3.722 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.716 0.349 -4.664 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.658 1.343 -6.912 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.263 1.455 -6.217 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.812 3.829 -5.593 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.225 3.710 -6.327 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.347 3.091 -8.510 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.898 3.384 -7.748 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.987 5.733 -7.160 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.679 5.387 -8.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.465 6.578 -9.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.309 5.026 -10.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.577 5.361 -8.956 1.00 0.00 H new HETATM 121 N DBB A 8 -3.665 1.762 -3.451 1.00 0.00 N HETATM 122 CA DBB A 8 -2.277 2.145 -3.217 1.00 0.00 C HETATM 123 C DBB A 8 -2.171 3.629 -2.869 1.00 0.00 C HETATM 124 O DBB A 8 -1.338 4.346 -3.424 1.00 0.00 O HETATM 125 CB DBB A 8 -1.669 1.282 -2.109 1.00 0.00 C HETATM 126 CG DBB A 8 -0.192 1.533 -1.889 1.00 0.00 C HETATM 0 HG3 DBB A 8 0.354 1.317 -2.807 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.038 2.576 -1.612 1.00 0.00 H new HETATM 0 HG1 DBB A 8 0.172 0.887 -1.090 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -1.818 0.231 -2.355 1.00 0.00 H new HETATM 0 HA DBB A 8 -1.714 1.977 -4.135 1.00 0.00 H new ATOM 133 N LEU A 9 -3.030 4.090 -1.962 1.00 0.00 N ATOM 134 CA LEU A 9 -3.043 5.495 -1.560 1.00 0.00 C ATOM 135 C LEU A 9 -1.883 5.849 -0.622 1.00 0.00 C ATOM 136 O LEU A 9 -1.837 6.957 -0.088 1.00 0.00 O ATOM 137 CB LEU A 9 -4.380 5.837 -0.893 1.00 0.00 C ATOM 138 CG LEU A 9 -4.488 5.476 0.592 1.00 0.00 C ATOM 139 CD1 LEU A 9 -5.899 5.729 1.101 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.091 4.026 0.821 1.00 0.00 C ATOM 0 H LEU A 9 -3.726 3.511 -1.492 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.918 6.090 -2.465 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.558 6.907 -1.003 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.177 5.325 -1.432 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.801 6.112 1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.957 5.467 2.157 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.148 6.783 0.974 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.604 5.119 0.537 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.174 3.789 1.882 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.752 3.373 0.250 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.062 3.875 0.495 1.00 0.00 H new HETATM 152 N DBB A 10 -0.948 4.922 -0.423 1.00 0.00 N HETATM 153 CA DBB A 10 0.192 5.179 0.450 1.00 0.00 C HETATM 154 C DBB A 10 0.478 3.990 1.361 1.00 0.00 C HETATM 155 O DBB A 10 -0.046 2.895 1.158 1.00 0.00 O HETATM 156 CB DBB A 10 1.427 5.509 -0.376 1.00 0.00 C HETATM 157 CG DBB A 10 2.644 5.887 0.444 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.418 6.768 1.045 1.00 0.00 H new HETATM 0 HG2 DBB A 10 2.912 5.059 1.100 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.478 6.106 -0.223 1.00 0.00 H new HETATM 0 HB2 DBB A 10 1.189 6.331 -1.051 1.00 0.00 H new HETATM 0 HA DBB A 10 -0.059 6.033 1.079 1.00 0.00 H new HETATM 0 H DBB A 10 -1.441 4.030 -0.369 1.00 0.00 H new ATOM 164 N LYS A 11 1.315 4.222 2.365 1.00 0.00 N ATOM 165 CA LYS A 11 1.686 3.182 3.323 1.00 0.00 C ATOM 166 C LYS A 11 0.456 2.544 3.967 1.00 0.00 C ATOM 167 O LYS A 11 0.545 1.468 4.559 1.00 0.00 O ATOM 168 CB LYS A 11 2.596 3.764 4.407 1.00 0.00 C ATOM 169 CG LYS A 11 3.990 4.111 3.910 1.00 0.00 C ATOM 170 CD LYS A 11 4.901 4.527 5.053 1.00 0.00 C ATOM 171 CE LYS A 11 6.367 4.371 4.683 1.00 0.00 C ATOM 172 NZ LYS A 11 7.246 5.240 5.512 1.00 0.00 N ATOM 0 H LYS A 11 1.753 5.126 2.539 1.00 0.00 H new ATOM 0 HA LYS A 11 2.221 2.405 2.776 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.132 4.661 4.816 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.679 3.047 5.224 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.419 3.251 3.396 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.927 4.919 3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.701 5.565 5.320 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.681 3.923 5.933 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.664 3.330 4.809 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.503 4.617 3.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.237 5.103 5.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.980 6.236 5.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.136 4.989 6.515 1.00 0.00 H new ATOM 186 N ASP A 12 -0.692 3.208 3.849 1.00 0.00 N ATOM 187 CA ASP A 12 -1.937 2.701 4.420 1.00 0.00 C ATOM 188 C ASP A 12 -2.576 1.640 3.520 1.00 0.00 C ATOM 189 O ASP A 12 -3.795 1.469 3.525 1.00 0.00 O ATOM 190 CB ASP A 12 -2.919 3.853 4.648 1.00 0.00 C ATOM 191 CG ASP A 12 -3.148 4.134 6.120 1.00 0.00 C ATOM 192 OD1 ASP A 12 -3.569 3.206 6.843 1.00 0.00 O ATOM 193 OD2 ASP A 12 -2.906 5.282 6.550 1.00 0.00 O ATOM 0 H ASP A 12 -0.785 4.100 3.362 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.699 2.233 5.375 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.538 4.752 4.164 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.871 3.615 4.174 1.00 0.00 H new ATOM 198 N CYS A 13 -1.752 0.935 2.746 1.00 0.00 N ATOM 199 CA CYS A 13 -2.244 -0.102 1.844 1.00 0.00 C ATOM 200 C CYS A 13 -1.856 -1.495 2.345 1.00 0.00 C ATOM 201 O CYS A 13 -0.868 -2.070 1.888 1.00 0.00 O ATOM 202 CB CYS A 13 -1.677 0.107 0.439 1.00 0.00 C ATOM 203 SG CYS A 13 -2.357 1.549 -0.444 1.00 0.00 S ATOM 0 H CYS A 13 -0.740 1.064 2.726 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.331 -0.030 1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.595 0.218 0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.867 -0.788 -0.153 1.00 0.00 H new ATOM 208 N PRO A 14 -2.631 -2.065 3.288 1.00 0.00 N ATOM 209 CA PRO A 14 -2.353 -3.398 3.831 1.00 0.00 C ATOM 210 C PRO A 14 -2.114 -4.429 2.736 1.00 0.00 C ATOM 211 O PRO A 14 -1.413 -5.420 2.938 1.00 0.00 O ATOM 212 CB PRO A 14 -3.623 -3.736 4.613 1.00 0.00 C ATOM 213 CG PRO A 14 -4.195 -2.416 4.997 1.00 0.00 C ATOM 214 CD PRO A 14 -3.833 -1.461 3.891 1.00 0.00 C ATOM 0 HA PRO A 14 -1.447 -3.410 4.438 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.322 -4.308 4.004 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.398 -4.340 5.492 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.277 -2.481 5.116 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.789 -2.079 5.951 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.640 -1.365 3.165 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.629 -0.462 4.275 1.00 0.00 H new ATOM 222 N ASN A 15 -2.699 -4.177 1.575 1.00 0.00 N ATOM 223 CA ASN A 15 -2.562 -5.063 0.428 1.00 0.00 C ATOM 224 C ASN A 15 -3.088 -4.388 -0.830 1.00 0.00 C ATOM 225 O ASN A 15 -4.177 -3.813 -0.831 1.00 0.00 O ATOM 226 CB ASN A 15 -3.315 -6.373 0.661 1.00 0.00 C ATOM 227 CG ASN A 15 -2.489 -7.393 1.421 1.00 0.00 C ATOM 228 OD1 ASN A 15 -1.258 -7.374 1.371 1.00 0.00 O ATOM 229 ND2 ASN A 15 -3.163 -8.291 2.130 1.00 0.00 N ATOM 0 H ASN A 15 -3.280 -3.357 1.401 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.503 -5.285 0.299 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.231 -6.168 1.215 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.611 -6.794 -0.300 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.661 -9.002 2.662 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.183 -8.270 2.143 1.00 0.00 H new ATOM 236 N VAL A 16 -2.309 -4.459 -1.896 1.00 0.00 N ATOM 237 CA VAL A 16 -2.687 -3.857 -3.160 1.00 0.00 C ATOM 238 C VAL A 16 -3.461 -4.850 -4.025 1.00 0.00 C ATOM 239 O VAL A 16 -3.761 -5.963 -3.593 1.00 0.00 O ATOM 240 CB VAL A 16 -1.438 -3.344 -3.913 1.00 0.00 C ATOM 241 CG1 VAL A 16 -0.833 -4.428 -4.796 1.00 0.00 C ATOM 242 CG2 VAL A 16 -1.773 -2.104 -4.728 1.00 0.00 C ATOM 0 H VAL A 16 -1.405 -4.931 -1.909 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.337 -3.008 -2.950 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.690 -3.073 -3.168 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.043 -4.032 -5.310 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.539 -5.277 -4.179 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.570 -4.751 -5.531 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.880 -1.759 -5.250 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.548 -2.345 -5.455 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.131 -1.318 -4.064 1.00 0.00 H new ATOM 252 N ILE A 17 -3.780 -4.439 -5.244 1.00 0.00 N ATOM 253 CA ILE A 17 -4.514 -5.277 -6.171 1.00 0.00 C ATOM 254 C ILE A 17 -3.637 -5.658 -7.359 1.00 0.00 C ATOM 255 O ILE A 17 -2.426 -5.449 -7.338 1.00 0.00 O ATOM 256 CB ILE A 17 -5.779 -4.559 -6.676 1.00 0.00 C ATOM 257 CG1 ILE A 17 -5.412 -3.214 -7.304 1.00 0.00 C ATOM 258 CG2 ILE A 17 -6.768 -4.366 -5.537 1.00 0.00 C ATOM 259 CD1 ILE A 17 -6.269 -2.851 -8.499 1.00 0.00 C ATOM 0 H ILE A 17 -3.537 -3.520 -5.613 1.00 0.00 H new ATOM 0 HA ILE A 17 -4.810 -6.181 -5.639 1.00 0.00 H new ATOM 0 HB ILE A 17 -6.250 -5.178 -7.439 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.505 -2.433 -6.550 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -4.366 -3.239 -7.611 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -7.657 -3.857 -5.909 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.049 -5.338 -5.131 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -6.307 -3.765 -4.753 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -5.953 -1.885 -8.893 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.158 -3.612 -9.271 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.314 -2.794 -8.194 1.00 0.00 H new ATOM 271 N SER A 18 -4.254 -6.216 -8.390 1.00 0.00 N ATOM 272 CA SER A 18 -3.528 -6.627 -9.588 1.00 0.00 C ATOM 273 C SER A 18 -2.785 -5.449 -10.213 1.00 0.00 C ATOM 274 O SER A 18 -1.798 -5.633 -10.926 1.00 0.00 O ATOM 275 CB SER A 18 -4.492 -7.236 -10.607 1.00 0.00 C ATOM 276 OG SER A 18 -3.804 -8.074 -11.521 1.00 0.00 O ATOM 0 H SER A 18 -5.257 -6.396 -8.423 1.00 0.00 H new ATOM 0 HA SER A 18 -2.794 -7.377 -9.296 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.259 -7.811 -10.088 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.002 -6.441 -11.151 1.00 0.00 H new ATOM 0 HG SER A 18 -4.442 -8.453 -12.161 1.00 0.00 H new ATOM 282 N SER A 19 -3.266 -4.238 -9.946 1.00 0.00 N ATOM 283 CA SER A 19 -2.649 -3.031 -10.488 1.00 0.00 C ATOM 284 C SER A 19 -1.190 -2.911 -10.052 1.00 0.00 C ATOM 285 O SER A 19 -0.390 -2.249 -10.714 1.00 0.00 O ATOM 286 CB SER A 19 -3.429 -1.793 -10.042 1.00 0.00 C ATOM 287 OG SER A 19 -3.291 -1.577 -8.648 1.00 0.00 O ATOM 0 H SER A 19 -4.081 -4.066 -9.358 1.00 0.00 H new ATOM 0 HA SER A 19 -2.675 -3.101 -11.575 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.071 -0.919 -10.586 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.483 -1.914 -10.292 1.00 0.00 H new ATOM 0 HG SER A 19 -3.797 -0.779 -8.389 1.00 0.00 H new ATOM 293 N ILE A 20 -0.848 -3.550 -8.937 1.00 0.00 N ATOM 294 CA ILE A 20 0.512 -3.509 -8.418 1.00 0.00 C ATOM 295 C ILE A 20 0.841 -4.802 -7.680 1.00 0.00 C ATOM 296 O ILE A 20 -0.008 -5.680 -7.535 1.00 0.00 O ATOM 297 CB ILE A 20 0.723 -2.311 -7.462 1.00 0.00 C ATOM 298 CG1 ILE A 20 -0.244 -1.171 -7.798 1.00 0.00 C ATOM 299 CG2 ILE A 20 2.163 -1.822 -7.532 1.00 0.00 C ATOM 300 CD1 ILE A 20 -0.100 0.032 -6.889 1.00 0.00 C ATOM 0 H ILE A 20 -1.496 -4.103 -8.376 1.00 0.00 H new ATOM 0 HA ILE A 20 1.179 -3.392 -9.272 1.00 0.00 H new ATOM 0 HB ILE A 20 0.518 -2.646 -6.445 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.080 -0.859 -8.829 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.267 -1.543 -7.736 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.294 -0.979 -6.854 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.836 -2.629 -7.242 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.391 -1.507 -8.550 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.815 0.799 -7.185 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.293 -0.266 -5.858 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.912 0.429 -6.969 1.00 0.00 H new ATOM 312 N CYS A 21 2.078 -4.914 -7.217 1.00 0.00 N ATOM 313 CA CYS A 21 2.517 -6.103 -6.495 1.00 0.00 C ATOM 314 C CYS A 21 1.824 -6.202 -5.141 1.00 0.00 C ATOM 315 O CYS A 21 0.867 -6.958 -4.973 1.00 0.00 O ATOM 316 CB CYS A 21 4.036 -6.084 -6.309 1.00 0.00 C ATOM 317 SG CYS A 21 4.978 -6.010 -7.865 1.00 0.00 S ATOM 0 H CYS A 21 2.796 -4.198 -7.327 1.00 0.00 H new ATOM 0 HA CYS A 21 2.245 -6.978 -7.086 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.305 -5.225 -5.694 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.335 -6.976 -5.759 1.00 0.00 H new ATOM 322 N ALA A 22 2.318 -5.433 -4.180 1.00 0.00 N ATOM 323 CA ALA A 22 1.758 -5.420 -2.830 1.00 0.00 C ATOM 324 C ALA A 22 2.659 -4.645 -1.875 1.00 0.00 C ATOM 325 O ALA A 22 2.872 -5.056 -0.734 1.00 0.00 O ATOM 326 CB ALA A 22 1.550 -6.841 -2.322 1.00 0.00 C ATOM 0 H ALA A 22 3.111 -4.805 -4.309 1.00 0.00 H new ATOM 0 HA ALA A 22 0.791 -4.919 -2.872 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.133 -6.810 -1.316 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.862 -7.367 -2.984 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.506 -7.364 -2.302 1.00 0.00 H new ATOM 332 N GLY A 23 3.188 -3.520 -2.348 1.00 0.00 N ATOM 333 CA GLY A 23 4.061 -2.706 -1.524 1.00 0.00 C ATOM 334 C GLY A 23 5.383 -3.389 -1.231 1.00 0.00 C ATOM 335 O GLY A 23 5.561 -3.982 -0.167 1.00 0.00 O ATOM 0 H GLY A 23 3.027 -3.158 -3.288 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.249 -1.757 -2.026 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.558 -2.475 -0.585 1.00 0.00 H new ATOM 339 N THR A 24 6.313 -3.305 -2.177 1.00 0.00 N ATOM 340 CA THR A 24 7.626 -3.918 -2.016 1.00 0.00 C ATOM 341 C THR A 24 8.727 -2.997 -2.533 1.00 0.00 C ATOM 342 O THR A 24 8.456 -2.033 -3.249 1.00 0.00 O ATOM 343 CB THR A 24 7.678 -5.259 -2.751 1.00 0.00 C ATOM 344 OG1 THR A 24 8.938 -5.881 -2.573 1.00 0.00 O ATOM 345 CG2 THR A 24 7.430 -5.136 -4.239 1.00 0.00 C ATOM 0 H THR A 24 6.181 -2.818 -3.063 1.00 0.00 H new ATOM 0 HA THR A 24 7.792 -4.087 -0.952 1.00 0.00 H new ATOM 0 HB THR A 24 6.879 -5.858 -2.315 1.00 0.00 H new ATOM 0 HG1 THR A 24 8.829 -6.855 -2.602 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.481 -6.123 -4.699 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.443 -4.707 -4.409 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.188 -4.490 -4.682 1.00 0.00 H new ATOM 353 N ILE A 25 9.967 -3.300 -2.165 1.00 0.00 N ATOM 354 CA ILE A 25 11.110 -2.500 -2.591 1.00 0.00 C ATOM 355 C ILE A 25 11.796 -3.123 -3.802 1.00 0.00 C ATOM 356 O ILE A 25 13.008 -2.989 -3.978 1.00 0.00 O ATOM 357 CB ILE A 25 12.142 -2.343 -1.457 1.00 0.00 C ATOM 358 CG1 ILE A 25 11.442 -1.998 -0.141 1.00 0.00 C ATOM 359 CG2 ILE A 25 13.166 -1.273 -1.814 1.00 0.00 C ATOM 360 CD1 ILE A 25 12.350 -2.077 1.067 1.00 0.00 C ATOM 0 H ILE A 25 10.207 -4.095 -1.572 1.00 0.00 H new ATOM 0 HA ILE A 25 10.724 -1.517 -2.860 1.00 0.00 H new ATOM 0 HB ILE A 25 12.664 -3.291 -1.331 1.00 0.00 H new ATOM 0 HG12 ILE A 25 11.031 -0.991 -0.211 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.601 -2.676 0.002 1.00 0.00 H new ATOM 0 HG21 ILE A 25 13.887 -1.175 -1.003 1.00 0.00 H new ATOM 0 HG22 ILE A 25 13.685 -1.557 -2.729 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.659 -0.320 -1.966 1.00 0.00 H new ATOM 0 HD11 ILE A 25 11.786 -1.820 1.964 1.00 0.00 H new ATOM 0 HD12 ILE A 25 12.741 -3.090 1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.178 -1.378 0.946 1.00 0.00 H new ATOM 372 N ILE A 26 11.015 -3.803 -4.634 1.00 0.00 N ATOM 373 CA ILE A 26 11.546 -4.447 -5.826 1.00 0.00 C ATOM 374 C ILE A 26 10.565 -4.334 -6.989 1.00 0.00 C ATOM 375 O ILE A 26 9.371 -4.117 -6.787 1.00 0.00 O ATOM 376 CB ILE A 26 11.859 -5.934 -5.566 1.00 0.00 C ATOM 377 CG1 ILE A 26 12.563 -6.550 -6.777 1.00 0.00 C ATOM 378 CG2 ILE A 26 10.586 -6.701 -5.237 1.00 0.00 C ATOM 379 CD1 ILE A 26 13.348 -7.801 -6.447 1.00 0.00 C ATOM 0 H ILE A 26 10.010 -3.922 -4.503 1.00 0.00 H new ATOM 0 HA ILE A 26 12.471 -3.932 -6.085 1.00 0.00 H new ATOM 0 HB ILE A 26 12.527 -6.001 -4.708 1.00 0.00 H new ATOM 0 HG12 ILE A 26 11.819 -6.787 -7.538 1.00 0.00 H new ATOM 0 HG13 ILE A 26 13.237 -5.811 -7.210 1.00 0.00 H new ATOM 0 HG21 ILE A 26 10.828 -7.748 -5.057 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.126 -6.276 -4.345 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.891 -6.628 -6.073 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.820 -8.183 -7.352 1.00 0.00 H new ATOM 0 HD12 ILE A 26 14.115 -7.565 -5.709 1.00 0.00 H new ATOM 0 HD13 ILE A 26 12.675 -8.557 -6.042 1.00 0.00 H new ATOM 391 N THR A 27 11.079 -4.480 -8.204 1.00 0.00 N ATOM 392 CA THR A 27 10.253 -4.395 -9.402 1.00 0.00 C ATOM 393 C THR A 27 9.663 -2.997 -9.553 1.00 0.00 C ATOM 394 O THR A 27 9.634 -2.217 -8.601 1.00 0.00 O ATOM 395 CB THR A 27 9.139 -5.443 -9.355 1.00 0.00 C ATOM 396 OG1 THR A 27 9.682 -6.745 -9.229 1.00 0.00 O ATOM 397 CG2 THR A 27 8.252 -5.434 -10.582 1.00 0.00 C ATOM 0 H THR A 27 12.067 -4.658 -8.386 1.00 0.00 H new ATOM 0 HA THR A 27 10.883 -4.595 -10.269 1.00 0.00 H new ATOM 0 HB THR A 27 8.533 -5.180 -8.488 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.955 -7.401 -9.199 1.00 0.00 H new ATOM 0 HG21 THR A 27 7.484 -6.201 -10.482 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.778 -4.457 -10.681 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.854 -5.637 -11.468 1.00 0.00 H new ATOM 405 N ALA A 28 9.202 -2.686 -10.759 1.00 0.00 N ATOM 406 CA ALA A 28 8.618 -1.380 -11.052 1.00 0.00 C ATOM 407 C ALA A 28 7.576 -0.978 -10.011 1.00 0.00 C ATOM 408 O ALA A 28 7.344 0.208 -9.779 1.00 0.00 O ATOM 409 CB ALA A 28 7.999 -1.383 -12.442 1.00 0.00 C ATOM 0 H ALA A 28 9.221 -3.324 -11.555 1.00 0.00 H new ATOM 0 HA ALA A 28 9.420 -0.643 -11.016 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.567 -0.404 -12.650 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.768 -1.605 -13.182 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.219 -2.142 -12.491 1.00 0.00 H new ATOM 415 N CYS A 29 6.947 -1.970 -9.390 1.00 0.00 N ATOM 416 CA CYS A 29 5.930 -1.711 -8.378 1.00 0.00 C ATOM 417 C CYS A 29 6.557 -1.160 -7.098 1.00 0.00 C ATOM 418 O CYS A 29 6.514 -1.799 -6.047 1.00 0.00 O ATOM 419 CB CYS A 29 5.150 -2.991 -8.070 1.00 0.00 C ATOM 420 SG CYS A 29 6.196 -4.406 -7.606 1.00 0.00 S ATOM 0 H CYS A 29 7.123 -2.959 -9.569 1.00 0.00 H new ATOM 0 HA CYS A 29 5.244 -0.962 -8.773 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.449 -2.790 -7.260 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.558 -3.262 -8.944 1.00 0.00 H new ATOM 425 N LYS A 30 7.139 0.032 -7.197 1.00 0.00 N ATOM 426 CA LYS A 30 7.773 0.671 -6.048 1.00 0.00 C ATOM 427 C LYS A 30 6.972 1.885 -5.589 1.00 0.00 C ATOM 428 O LYS A 30 6.953 2.217 -4.403 1.00 0.00 O ATOM 429 CB LYS A 30 9.202 1.091 -6.395 1.00 0.00 C ATOM 430 CG LYS A 30 10.030 -0.021 -7.017 1.00 0.00 C ATOM 431 CD LYS A 30 11.517 0.193 -6.783 1.00 0.00 C ATOM 432 CE LYS A 30 12.356 -0.691 -7.691 1.00 0.00 C ATOM 433 NZ LYS A 30 13.717 -0.128 -7.911 1.00 0.00 N ATOM 0 H LYS A 30 7.185 0.574 -8.060 1.00 0.00 H new ATOM 0 HA LYS A 30 7.802 -0.052 -5.233 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.166 1.935 -7.084 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.699 1.440 -5.490 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.729 -0.980 -6.595 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.832 -0.068 -8.088 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.767 1.239 -6.959 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.757 -0.021 -5.742 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.441 -1.685 -7.252 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.852 -0.808 -8.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.257 -0.760 -8.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.637 0.810 -8.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.208 -0.040 -6.998 1.00 0.00 H new ATOM 447 N ASN A 31 6.316 2.543 -6.536 1.00 0.00 N ATOM 448 CA ASN A 31 5.514 3.724 -6.234 1.00 0.00 C ATOM 449 C ASN A 31 4.232 3.341 -5.505 1.00 0.00 C ATOM 450 O ASN A 31 3.836 2.175 -5.493 1.00 0.00 O ATOM 451 CB ASN A 31 5.175 4.478 -7.522 1.00 0.00 C ATOM 452 CG ASN A 31 4.588 3.571 -8.585 1.00 0.00 C ATOM 453 OD1 ASN A 31 4.310 2.399 -8.333 1.00 0.00 O ATOM 454 ND2 ASN A 31 4.396 4.111 -9.783 1.00 0.00 N ATOM 0 H ASN A 31 6.323 2.279 -7.521 1.00 0.00 H new ATOM 0 HA ASN A 31 6.100 4.373 -5.583 1.00 0.00 H new ATOM 0 HB2 ASN A 31 4.467 5.276 -7.297 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.076 4.952 -7.910 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.003 3.549 -10.539 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.641 5.087 -9.948 1.00 0.00 H new ATOM 461 N CYS A 32 3.586 4.330 -4.896 1.00 0.00 N ATOM 462 CA CYS A 32 2.347 4.100 -4.164 1.00 0.00 C ATOM 463 C CYS A 32 1.134 4.337 -5.058 1.00 0.00 C ATOM 464 O CYS A 32 0.242 3.494 -5.149 1.00 0.00 O ATOM 465 CB CYS A 32 2.281 5.011 -2.936 1.00 0.00 C ATOM 466 SG CYS A 32 2.074 4.134 -1.366 1.00 0.00 S ATOM 0 H CYS A 32 3.901 5.300 -4.895 1.00 0.00 H new ATOM 0 HA CYS A 32 2.333 3.060 -3.837 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.194 5.604 -2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.453 5.709 -3.060 1.00 0.00 H new ATOM 471 N ALA A 33 1.108 5.491 -5.718 1.00 0.00 N ATOM 472 CA ALA A 33 0.006 5.838 -6.607 1.00 0.00 C ATOM 473 C ALA A 33 0.046 5.005 -7.883 1.00 0.00 C ATOM 474 O ALA A 33 -0.922 5.083 -8.669 1.00 0.00 O ATOM 475 CB ALA A 33 0.045 7.322 -6.941 1.00 0.00 C ATOM 476 OXT ALA A 33 1.044 4.284 -8.087 1.00 0.00 O ATOM 0 H ALA A 33 1.838 6.201 -5.654 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.928 5.617 -6.090 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -0.783 7.567 -7.606 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -0.041 7.904 -6.023 1.00 0.00 H new ATOM 0 HB3 ALA A 33 0.988 7.559 -7.434 1.00 0.00 H new TER 482 ALA A 33