USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=6 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 Set 1.1: A 18 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= -0.0609 USER MOD Single : A 1 ALA N :NH3+ 143:sc= 0.0188 (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= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0201 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0337 USER MOD Single : A 30 LYS NZ :NH3+ -133:sc= 0.0113 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.149 K(o=-0.15,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.985 13.149 -8.852 1.00 0.00 N ATOM 2 CA ALA A 1 -17.291 13.199 -7.399 1.00 0.00 C ATOM 3 C ALA A 1 -16.336 12.314 -6.606 1.00 0.00 C ATOM 4 O ALA A 1 -15.924 11.252 -7.075 1.00 0.00 O ATOM 5 CB ALA A 1 -18.731 12.777 -7.149 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.872 13.179 -9.395 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.393 13.964 -9.110 1.00 0.00 H new ATOM 0 H3 ALA A 1 -16.476 12.268 -9.069 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.159 14.227 -7.061 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.942 12.818 -6.080 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.405 13.451 -7.678 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -18.880 11.759 -7.509 1.00 0.00 H new ATOM 13 N ASP A 2 -15.987 12.757 -5.403 1.00 0.00 N ATOM 14 CA ASP A 2 -15.079 12.003 -4.545 1.00 0.00 C ATOM 15 C ASP A 2 -15.850 11.255 -3.461 1.00 0.00 C ATOM 16 O ASP A 2 -16.223 11.833 -2.441 1.00 0.00 O ATOM 17 CB ASP A 2 -14.055 12.941 -3.903 1.00 0.00 C ATOM 18 CG ASP A 2 -12.788 13.065 -4.727 1.00 0.00 C ATOM 19 OD1 ASP A 2 -12.776 13.874 -5.679 1.00 0.00 O ATOM 20 OD2 ASP A 2 -11.809 12.353 -4.421 1.00 0.00 O ATOM 0 H ASP A 2 -16.318 13.633 -5.000 1.00 0.00 H new ATOM 0 HA ASP A 2 -14.556 11.273 -5.163 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.500 13.928 -3.775 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.804 12.574 -2.908 1.00 0.00 H new ATOM 25 N ARG A 3 -16.083 9.968 -3.691 1.00 0.00 N ATOM 26 CA ARG A 3 -16.809 9.140 -2.734 1.00 0.00 C ATOM 27 C ARG A 3 -16.451 7.667 -2.907 1.00 0.00 C ATOM 28 O ARG A 3 -16.454 7.144 -4.021 1.00 0.00 O ATOM 29 CB ARG A 3 -18.317 9.333 -2.900 1.00 0.00 C ATOM 30 CG ARG A 3 -19.130 8.824 -1.721 1.00 0.00 C ATOM 31 CD ARG A 3 -20.610 9.129 -1.889 1.00 0.00 C ATOM 32 NE ARG A 3 -21.031 10.265 -1.074 1.00 0.00 N ATOM 33 CZ ARG A 3 -21.285 10.189 0.231 1.00 0.00 C ATOM 34 NH1 ARG A 3 -21.159 9.033 0.872 1.00 0.00 N ATOM 35 NH2 ARG A 3 -21.664 11.271 0.897 1.00 0.00 N ATOM 0 H ARG A 3 -15.780 9.475 -4.531 1.00 0.00 H new ATOM 0 HA ARG A 3 -16.519 9.451 -1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -18.525 10.393 -3.043 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -18.643 8.819 -3.804 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -18.989 7.748 -1.618 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -18.765 9.282 -0.802 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -20.820 9.338 -2.938 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -21.194 8.250 -1.616 1.00 0.00 H new ATOM 0 HE ARG A 3 -21.137 11.171 -1.531 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -20.866 8.198 0.365 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -21.355 8.980 1.872 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -21.761 12.162 0.410 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -21.859 11.213 1.897 1.00 0.00 H new ATOM 49 N GLY A 4 -16.143 7.004 -1.797 1.00 0.00 N ATOM 50 CA GLY A 4 -15.787 5.599 -1.848 1.00 0.00 C ATOM 51 C GLY A 4 -14.510 5.295 -1.090 1.00 0.00 C ATOM 52 O GLY A 4 -14.463 5.417 0.134 1.00 0.00 O ATOM 0 H GLY A 4 -16.134 7.415 -0.864 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.602 5.006 -1.433 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.669 5.295 -2.888 1.00 0.00 H new ATOM 56 N TRP A 5 -13.472 4.899 -1.819 1.00 0.00 N ATOM 57 CA TRP A 5 -12.188 4.578 -1.207 1.00 0.00 C ATOM 58 C TRP A 5 -11.038 4.874 -2.164 1.00 0.00 C ATOM 59 O TRP A 5 -11.233 5.479 -3.219 1.00 0.00 O ATOM 60 CB TRP A 5 -12.154 3.105 -0.787 1.00 0.00 C ATOM 61 CG TRP A 5 -11.937 2.908 0.682 1.00 0.00 C ATOM 62 CD1 TRP A 5 -10.756 3.015 1.358 1.00 0.00 C ATOM 63 CD2 TRP A 5 -12.930 2.568 1.657 1.00 0.00 C ATOM 64 NE1 TRP A 5 -10.954 2.764 2.695 1.00 0.00 N ATOM 65 CE2 TRP A 5 -12.280 2.486 2.903 1.00 0.00 C ATOM 66 CE3 TRP A 5 -14.305 2.325 1.599 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -12.958 2.173 4.078 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -14.978 2.014 2.765 1.00 0.00 C ATOM 69 CH2 TRP A 5 -14.304 1.940 3.990 1.00 0.00 C ATOM 0 H TRP A 5 -13.495 4.793 -2.833 1.00 0.00 H new ATOM 0 HA TRP A 5 -12.069 5.204 -0.323 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -13.093 2.632 -1.074 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -11.360 2.597 -1.335 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -9.805 3.261 0.908 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.232 2.782 3.415 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -14.833 2.379 0.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -12.441 2.116 5.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -16.041 1.825 2.731 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -14.858 1.694 4.884 1.00 0.00 H new ATOM 80 N ILE A 6 -9.839 4.440 -1.789 1.00 0.00 N ATOM 81 CA ILE A 6 -8.655 4.654 -2.611 1.00 0.00 C ATOM 82 C ILE A 6 -7.756 3.422 -2.599 1.00 0.00 C ATOM 83 O ILE A 6 -7.613 2.756 -1.573 1.00 0.00 O ATOM 84 CB ILE A 6 -7.850 5.879 -2.129 1.00 0.00 C ATOM 85 CG1 ILE A 6 -6.663 6.140 -3.058 1.00 0.00 C ATOM 86 CG2 ILE A 6 -7.375 5.674 -0.698 1.00 0.00 C ATOM 87 CD1 ILE A 6 -7.069 6.538 -4.461 1.00 0.00 C ATOM 0 H ILE A 6 -9.662 3.937 -0.919 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.999 4.839 -3.629 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.502 6.752 -2.153 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.044 6.928 -2.630 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.047 5.242 -3.108 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.809 6.547 -0.374 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.237 5.537 -0.045 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.739 4.790 -0.649 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.177 6.707 -5.064 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.663 5.741 -4.908 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.660 7.453 -4.423 1.00 0.00 H new ATOM 99 N LYS A 7 -7.153 3.120 -3.745 1.00 0.00 N ATOM 100 CA LYS A 7 -6.274 1.964 -3.864 1.00 0.00 C ATOM 101 C LYS A 7 -4.814 2.392 -3.975 1.00 0.00 C ATOM 102 O LYS A 7 -4.462 3.224 -4.812 1.00 0.00 O ATOM 103 CB LYS A 7 -6.665 1.124 -5.082 1.00 0.00 C ATOM 104 CG LYS A 7 -6.795 1.935 -6.362 1.00 0.00 C ATOM 105 CD LYS A 7 -8.252 2.205 -6.708 1.00 0.00 C ATOM 106 CE LYS A 7 -8.479 3.663 -7.073 1.00 0.00 C ATOM 107 NZ LYS A 7 -8.244 3.916 -8.521 1.00 0.00 N ATOM 0 H LYS A 7 -7.258 3.660 -4.604 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.387 1.362 -2.962 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.919 0.344 -5.230 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.613 0.625 -4.880 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.266 2.881 -6.249 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.319 1.399 -7.183 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.553 1.570 -7.541 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.883 1.939 -5.860 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.499 3.947 -6.816 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.814 4.293 -6.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.409 4.922 -8.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.263 3.669 -8.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.896 3.334 -9.085 1.00 0.00 H new HETATM 121 N DBB A 8 -3.968 1.812 -3.130 1.00 0.00 N HETATM 122 CA DBB A 8 -2.544 2.126 -3.131 1.00 0.00 C HETATM 123 C DBB A 8 -2.310 3.618 -2.894 1.00 0.00 C HETATM 124 O DBB A 8 -1.544 4.257 -3.616 1.00 0.00 O HETATM 125 CB DBB A 8 -1.821 1.288 -2.073 1.00 0.00 C HETATM 126 CG DBB A 8 -0.391 1.720 -1.821 1.00 0.00 C HETATM 0 HG3 DBB A 8 0.182 1.638 -2.745 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.379 2.754 -1.477 1.00 0.00 H new HETATM 0 HG1 DBB A 8 0.054 1.079 -1.060 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -1.825 0.244 -2.385 1.00 0.00 H new HETATM 0 HA DBB A 8 -2.137 1.879 -4.112 1.00 0.00 H new ATOM 133 N LEU A 9 -2.982 4.172 -1.888 1.00 0.00 N ATOM 134 CA LEU A 9 -2.851 5.590 -1.572 1.00 0.00 C ATOM 135 C LEU A 9 -1.490 5.909 -0.957 1.00 0.00 C ATOM 136 O LEU A 9 -0.998 7.032 -1.070 1.00 0.00 O ATOM 137 CB LEU A 9 -3.973 6.032 -0.626 1.00 0.00 C ATOM 138 CG LEU A 9 -3.828 5.570 0.829 1.00 0.00 C ATOM 139 CD1 LEU A 9 -4.638 6.467 1.753 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.264 4.117 0.978 1.00 0.00 C ATOM 0 H LEU A 9 -3.621 3.661 -1.279 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.932 6.143 -2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.029 7.120 -0.640 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.921 5.659 -1.015 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.777 5.642 1.110 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.525 6.126 2.782 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.280 7.493 1.669 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.690 6.425 1.471 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.153 3.809 2.018 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.308 4.018 0.679 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.643 3.484 0.344 1.00 0.00 H new HETATM 152 N DBB A 10 -0.886 4.924 -0.301 1.00 0.00 N HETATM 153 CA DBB A 10 0.414 5.117 0.334 1.00 0.00 C HETATM 154 C DBB A 10 0.740 3.967 1.279 1.00 0.00 C HETATM 155 O DBB A 10 0.584 2.797 0.930 1.00 0.00 O HETATM 156 CB DBB A 10 1.510 5.279 -0.727 1.00 0.00 C HETATM 157 CG DBB A 10 2.797 5.859 -0.171 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.599 6.844 0.252 1.00 0.00 H new HETATM 0 HG2 DBB A 10 3.186 5.202 0.607 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.532 5.948 -0.971 1.00 0.00 H new HETATM 0 HB2 DBB A 10 1.142 5.925 -1.525 1.00 0.00 H new HETATM 0 HA DBB A 10 0.370 6.031 0.926 1.00 0.00 H new HETATM 0 H DBB A 10 -1.442 4.097 -0.084 1.00 0.00 H new ATOM 164 N LYS A 11 1.193 4.312 2.481 1.00 0.00 N ATOM 165 CA LYS A 11 1.543 3.315 3.488 1.00 0.00 C ATOM 166 C LYS A 11 0.295 2.670 4.091 1.00 0.00 C ATOM 167 O LYS A 11 0.393 1.709 4.855 1.00 0.00 O ATOM 168 CB LYS A 11 2.383 3.955 4.595 1.00 0.00 C ATOM 169 CG LYS A 11 1.685 5.108 5.298 1.00 0.00 C ATOM 170 CD LYS A 11 2.666 6.205 5.677 1.00 0.00 C ATOM 171 CE LYS A 11 2.658 7.336 4.661 1.00 0.00 C ATOM 172 NZ LYS A 11 3.299 8.569 5.197 1.00 0.00 N ATOM 0 H LYS A 11 1.327 5.277 2.782 1.00 0.00 H new ATOM 0 HA LYS A 11 2.125 2.535 2.997 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.640 3.193 5.331 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.319 4.314 4.168 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.913 5.518 4.647 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.185 4.740 6.194 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.412 6.597 6.662 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.670 5.787 5.750 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.181 7.018 3.759 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.631 7.557 4.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.273 9.316 4.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.785 8.888 6.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.287 8.365 5.449 1.00 0.00 H new ATOM 186 N ASP A 12 -0.876 3.201 3.746 1.00 0.00 N ATOM 187 CA ASP A 12 -2.137 2.675 4.257 1.00 0.00 C ATOM 188 C ASP A 12 -2.665 1.537 3.384 1.00 0.00 C ATOM 189 O ASP A 12 -3.872 1.307 3.317 1.00 0.00 O ATOM 190 CB ASP A 12 -3.180 3.791 4.341 1.00 0.00 C ATOM 191 CG ASP A 12 -3.152 4.510 5.674 1.00 0.00 C ATOM 192 OD1 ASP A 12 -3.526 3.889 6.691 1.00 0.00 O ATOM 193 OD2 ASP A 12 -2.755 5.694 5.703 1.00 0.00 O ATOM 0 H ASP A 12 -0.976 3.996 3.114 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.950 2.277 5.254 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.004 4.509 3.540 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.172 3.370 4.179 1.00 0.00 H new ATOM 198 N CYS A 13 -1.756 0.830 2.714 1.00 0.00 N ATOM 199 CA CYS A 13 -2.136 -0.281 1.847 1.00 0.00 C ATOM 200 C CYS A 13 -1.530 -1.596 2.339 1.00 0.00 C ATOM 201 O CYS A 13 -0.518 -2.055 1.811 1.00 0.00 O ATOM 202 CB CYS A 13 -1.678 -0.011 0.413 1.00 0.00 C ATOM 203 SG CYS A 13 -2.545 1.368 -0.404 1.00 0.00 S ATOM 0 H CYS A 13 -0.752 1.008 2.756 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.222 -0.369 1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.609 0.200 0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.821 -0.916 -0.178 1.00 0.00 H new ATOM 208 N PRO A 14 -2.139 -2.223 3.363 1.00 0.00 N ATOM 209 CA PRO A 14 -1.657 -3.481 3.922 1.00 0.00 C ATOM 210 C PRO A 14 -2.101 -4.691 3.104 1.00 0.00 C ATOM 211 O PRO A 14 -1.555 -5.785 3.247 1.00 0.00 O ATOM 212 CB PRO A 14 -2.287 -3.526 5.326 1.00 0.00 C ATOM 213 CG PRO A 14 -3.124 -2.288 5.452 1.00 0.00 C ATOM 214 CD PRO A 14 -3.340 -1.764 4.060 1.00 0.00 C ATOM 0 HA PRO A 14 -0.568 -3.524 3.930 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.896 -4.421 5.450 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.517 -3.555 6.097 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.076 -2.513 5.932 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.623 -1.544 6.071 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.249 -2.165 3.611 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.429 -0.678 4.044 1.00 0.00 H new ATOM 222 N ASN A 15 -3.097 -4.487 2.249 1.00 0.00 N ATOM 223 CA ASN A 15 -3.618 -5.560 1.410 1.00 0.00 C ATOM 224 C ASN A 15 -2.601 -5.969 0.350 1.00 0.00 C ATOM 225 O ASN A 15 -2.070 -7.078 0.381 1.00 0.00 O ATOM 226 CB ASN A 15 -4.923 -5.125 0.741 1.00 0.00 C ATOM 227 CG ASN A 15 -5.848 -6.293 0.464 1.00 0.00 C ATOM 228 OD1 ASN A 15 -5.692 -7.001 -0.530 1.00 0.00 O ATOM 229 ND2 ASN A 15 -6.820 -6.502 1.345 1.00 0.00 N ATOM 0 H ASN A 15 -3.560 -3.588 2.119 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.814 -6.421 2.048 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.433 -4.405 1.380 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -4.696 -4.615 -0.195 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.473 -7.274 1.211 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.913 -5.890 2.156 1.00 0.00 H new ATOM 236 N VAL A 16 -2.337 -5.067 -0.589 1.00 0.00 N ATOM 237 CA VAL A 16 -1.385 -5.338 -1.660 1.00 0.00 C ATOM 238 C VAL A 16 -0.038 -4.678 -1.383 1.00 0.00 C ATOM 239 O VAL A 16 0.078 -3.452 -1.395 1.00 0.00 O ATOM 240 CB VAL A 16 -1.912 -4.851 -3.024 1.00 0.00 C ATOM 241 CG1 VAL A 16 -2.954 -5.815 -3.568 1.00 0.00 C ATOM 242 CG2 VAL A 16 -2.485 -3.445 -2.910 1.00 0.00 C ATOM 0 H VAL A 16 -2.768 -4.143 -0.630 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.256 -6.420 -1.696 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.076 -4.820 -3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -3.315 -5.455 -4.531 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.507 -6.801 -3.693 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.788 -5.881 -2.870 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -2.851 -3.121 -3.884 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.307 -3.444 -2.195 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.707 -2.762 -2.569 1.00 0.00 H new ATOM 252 N ILE A 17 0.978 -5.499 -1.135 1.00 0.00 N ATOM 253 CA ILE A 17 2.314 -4.995 -0.859 1.00 0.00 C ATOM 254 C ILE A 17 3.376 -5.965 -1.363 1.00 0.00 C ATOM 255 O ILE A 17 3.235 -7.181 -1.242 1.00 0.00 O ATOM 256 CB ILE A 17 2.521 -4.744 0.648 1.00 0.00 C ATOM 257 CG1 ILE A 17 3.988 -4.428 0.950 1.00 0.00 C ATOM 258 CG2 ILE A 17 2.056 -5.946 1.457 1.00 0.00 C ATOM 259 CD1 ILE A 17 4.244 -4.066 2.397 1.00 0.00 C ATOM 0 H ILE A 17 0.899 -6.516 -1.120 1.00 0.00 H new ATOM 0 HA ILE A 17 2.415 -4.047 -1.387 1.00 0.00 H new ATOM 0 HB ILE A 17 1.921 -3.881 0.936 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.599 -5.292 0.687 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.312 -3.603 0.315 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.209 -5.752 2.518 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.997 -6.123 1.270 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.628 -6.826 1.163 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.304 -3.855 2.537 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.660 -3.184 2.660 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.952 -4.898 3.037 1.00 0.00 H new ATOM 271 N SER A 18 4.441 -5.407 -1.928 1.00 0.00 N ATOM 272 CA SER A 18 5.547 -6.202 -2.460 1.00 0.00 C ATOM 273 C SER A 18 6.468 -5.332 -3.309 1.00 0.00 C ATOM 274 O SER A 18 7.689 -5.376 -3.164 1.00 0.00 O ATOM 275 CB SER A 18 5.020 -7.370 -3.300 1.00 0.00 C ATOM 276 OG SER A 18 6.037 -7.900 -4.134 1.00 0.00 O ATOM 0 H SER A 18 4.564 -4.400 -2.031 1.00 0.00 H new ATOM 0 HA SER A 18 6.111 -6.602 -1.618 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.640 -8.152 -2.643 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.183 -7.033 -3.912 1.00 0.00 H new ATOM 0 HG SER A 18 5.675 -8.645 -4.658 1.00 0.00 H new ATOM 282 N SER A 19 5.871 -4.542 -4.194 1.00 0.00 N ATOM 283 CA SER A 19 6.629 -3.658 -5.069 1.00 0.00 C ATOM 284 C SER A 19 5.692 -2.796 -5.907 1.00 0.00 C ATOM 285 O SER A 19 5.893 -1.589 -6.042 1.00 0.00 O ATOM 286 CB SER A 19 7.547 -4.471 -5.982 1.00 0.00 C ATOM 287 OG SER A 19 6.799 -5.310 -6.844 1.00 0.00 O ATOM 0 H SER A 19 4.860 -4.496 -4.324 1.00 0.00 H new ATOM 0 HA SER A 19 7.239 -3.004 -4.446 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.166 -3.797 -6.574 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.223 -5.076 -5.377 1.00 0.00 H new ATOM 0 HG SER A 19 7.410 -5.817 -7.418 1.00 0.00 H new ATOM 293 N ILE A 20 4.670 -3.429 -6.464 1.00 0.00 N ATOM 294 CA ILE A 20 3.695 -2.742 -7.287 1.00 0.00 C ATOM 295 C ILE A 20 2.280 -3.126 -6.883 1.00 0.00 C ATOM 296 O ILE A 20 2.063 -4.125 -6.198 1.00 0.00 O ATOM 297 CB ILE A 20 3.895 -3.072 -8.776 1.00 0.00 C ATOM 298 CG1 ILE A 20 5.358 -2.879 -9.163 1.00 0.00 C ATOM 299 CG2 ILE A 20 2.991 -2.213 -9.648 1.00 0.00 C ATOM 300 CD1 ILE A 20 5.792 -1.428 -9.210 1.00 0.00 C ATOM 0 H ILE A 20 4.497 -4.428 -6.357 1.00 0.00 H new ATOM 0 HA ILE A 20 3.840 -1.673 -7.134 1.00 0.00 H new ATOM 0 HB ILE A 20 3.624 -4.115 -8.939 1.00 0.00 H new ATOM 0 HG12 ILE A 20 5.986 -3.413 -8.450 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.528 -3.331 -10.140 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.151 -2.465 -10.696 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.949 -2.398 -9.385 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.224 -1.160 -9.488 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.843 -1.372 -9.492 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.190 -0.892 -9.944 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.655 -0.975 -8.228 1.00 0.00 H new ATOM 312 N CYS A 21 1.327 -2.325 -7.319 1.00 0.00 N ATOM 313 CA CYS A 21 -0.082 -2.564 -7.019 1.00 0.00 C ATOM 314 C CYS A 21 -0.874 -2.823 -8.295 1.00 0.00 C ATOM 315 O CYS A 21 -1.853 -3.569 -8.291 1.00 0.00 O ATOM 316 CB CYS A 21 -0.680 -1.374 -6.266 1.00 0.00 C ATOM 317 SG CYS A 21 0.387 -0.707 -4.945 1.00 0.00 S ATOM 0 H CYS A 21 1.499 -1.495 -7.887 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.144 -3.450 -6.387 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.895 -0.579 -6.980 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.632 -1.677 -5.830 1.00 0.00 H new ATOM 322 N ALA A 22 -0.441 -2.202 -9.387 1.00 0.00 N ATOM 323 CA ALA A 22 -1.104 -2.362 -10.676 1.00 0.00 C ATOM 324 C ALA A 22 -2.532 -1.825 -10.633 1.00 0.00 C ATOM 325 O ALA A 22 -3.118 -1.676 -9.562 1.00 0.00 O ATOM 326 CB ALA A 22 -1.100 -3.825 -11.095 1.00 0.00 C ATOM 0 H ALA A 22 0.368 -1.582 -9.405 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.549 -1.783 -11.414 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.598 -3.929 -12.059 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.072 -4.177 -11.178 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.627 -4.419 -10.348 1.00 0.00 H new ATOM 332 N GLY A 23 -3.084 -1.537 -11.808 1.00 0.00 N ATOM 333 CA GLY A 23 -4.438 -1.021 -11.887 1.00 0.00 C ATOM 334 C GLY A 23 -5.291 -1.779 -12.885 1.00 0.00 C ATOM 335 O GLY A 23 -5.457 -2.993 -12.773 1.00 0.00 O ATOM 0 H GLY A 23 -2.617 -1.652 -12.707 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.902 -1.075 -10.902 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.406 0.032 -12.167 1.00 0.00 H new ATOM 339 N THR A 24 -5.832 -1.061 -13.865 1.00 0.00 N ATOM 340 CA THR A 24 -6.673 -1.677 -14.887 1.00 0.00 C ATOM 341 C THR A 24 -6.446 -1.032 -16.253 1.00 0.00 C ATOM 342 O THR A 24 -7.263 -1.185 -17.161 1.00 0.00 O ATOM 343 CB THR A 24 -8.147 -1.564 -14.497 1.00 0.00 C ATOM 344 OG1 THR A 24 -8.307 -1.702 -13.096 1.00 0.00 O ATOM 345 CG2 THR A 24 -9.024 -2.602 -15.164 1.00 0.00 C ATOM 0 H THR A 24 -5.704 -0.055 -13.973 1.00 0.00 H new ATOM 0 HA THR A 24 -6.399 -2.730 -14.957 1.00 0.00 H new ATOM 0 HB THR A 24 -8.460 -0.576 -14.835 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.257 -1.625 -12.866 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.057 -2.465 -14.844 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.962 -2.490 -16.246 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.686 -3.599 -14.883 1.00 0.00 H new ATOM 353 N ILE A 25 -5.336 -0.313 -16.396 1.00 0.00 N ATOM 354 CA ILE A 25 -5.009 0.351 -17.652 1.00 0.00 C ATOM 355 C ILE A 25 -3.545 0.779 -17.674 1.00 0.00 C ATOM 356 O ILE A 25 -2.809 0.466 -18.610 1.00 0.00 O ATOM 357 CB ILE A 25 -5.900 1.590 -17.895 1.00 0.00 C ATOM 358 CG1 ILE A 25 -6.438 2.144 -16.572 1.00 0.00 C ATOM 359 CG2 ILE A 25 -7.045 1.246 -18.837 1.00 0.00 C ATOM 360 CD1 ILE A 25 -6.653 3.641 -16.586 1.00 0.00 C ATOM 0 H ILE A 25 -4.648 -0.176 -15.656 1.00 0.00 H new ATOM 0 HA ILE A 25 -5.192 -0.372 -18.447 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.289 2.363 -18.361 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -7.382 1.652 -16.339 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.741 1.893 -15.772 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.662 2.130 -18.997 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -6.642 0.907 -19.791 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.652 0.454 -18.398 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -7.035 3.963 -15.617 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.707 4.143 -16.788 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -7.373 3.898 -17.363 1.00 0.00 H new ATOM 372 N ILE A 26 -3.132 1.496 -16.635 1.00 0.00 N ATOM 373 CA ILE A 26 -1.760 1.969 -16.525 1.00 0.00 C ATOM 374 C ILE A 26 -1.278 1.890 -15.082 1.00 0.00 C ATOM 375 O ILE A 26 -2.061 2.055 -14.147 1.00 0.00 O ATOM 376 CB ILE A 26 -1.620 3.419 -17.025 1.00 0.00 C ATOM 377 CG1 ILE A 26 -2.287 3.579 -18.392 1.00 0.00 C ATOM 378 CG2 ILE A 26 -0.153 3.816 -17.096 1.00 0.00 C ATOM 379 CD1 ILE A 26 -1.623 2.773 -19.487 1.00 0.00 C ATOM 0 H ILE A 26 -3.732 1.763 -15.854 1.00 0.00 H new ATOM 0 HA ILE A 26 -1.146 1.322 -17.152 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.122 4.080 -16.318 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.332 3.279 -18.314 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.277 4.633 -18.671 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -0.071 4.843 -17.451 1.00 0.00 H new ATOM 0 HG22 ILE A 26 0.293 3.738 -16.105 1.00 0.00 H new ATOM 0 HG23 ILE A 26 0.371 3.152 -17.783 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.149 2.935 -20.428 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.585 3.088 -19.592 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.656 1.714 -19.231 1.00 0.00 H new ATOM 391 N THR A 27 0.011 1.634 -14.908 1.00 0.00 N ATOM 392 CA THR A 27 0.598 1.528 -13.577 1.00 0.00 C ATOM 393 C THR A 27 0.303 2.764 -12.742 1.00 0.00 C ATOM 394 O THR A 27 0.689 3.878 -13.098 1.00 0.00 O ATOM 395 CB THR A 27 2.106 1.331 -13.663 1.00 0.00 C ATOM 396 OG1 THR A 27 2.630 1.951 -14.824 1.00 0.00 O ATOM 397 CG2 THR A 27 2.524 -0.123 -13.686 1.00 0.00 C ATOM 0 H THR A 27 0.672 1.495 -15.672 1.00 0.00 H new ATOM 0 HA THR A 27 0.147 0.661 -13.095 1.00 0.00 H new ATOM 0 HB THR A 27 2.506 1.789 -12.758 1.00 0.00 H new ATOM 0 HG1 THR A 27 3.600 1.814 -14.859 1.00 0.00 H new ATOM 0 HG21 THR A 27 3.610 -0.188 -13.748 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.182 -0.614 -12.775 1.00 0.00 H new ATOM 0 HG23 THR A 27 2.081 -0.615 -14.552 1.00 0.00 H new ATOM 405 N ALA A 28 -0.378 2.555 -11.627 1.00 0.00 N ATOM 406 CA ALA A 28 -0.723 3.642 -10.726 1.00 0.00 C ATOM 407 C ALA A 28 -0.149 3.407 -9.332 1.00 0.00 C ATOM 408 O ALA A 28 -0.657 3.940 -8.345 1.00 0.00 O ATOM 409 CB ALA A 28 -2.228 3.795 -10.667 1.00 0.00 C ATOM 0 H ALA A 28 -0.704 1.637 -11.323 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.285 4.564 -11.109 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.485 4.611 -9.991 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.611 4.016 -11.663 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.674 2.869 -10.304 1.00 0.00 H new ATOM 415 N CYS A 29 0.906 2.602 -9.258 1.00 0.00 N ATOM 416 CA CYS A 29 1.542 2.292 -7.984 1.00 0.00 C ATOM 417 C CYS A 29 3.049 2.116 -8.157 1.00 0.00 C ATOM 418 O CYS A 29 3.502 1.215 -8.863 1.00 0.00 O ATOM 419 CB CYS A 29 0.924 1.022 -7.388 1.00 0.00 C ATOM 420 SG CYS A 29 1.805 0.356 -5.937 1.00 0.00 S ATOM 0 H CYS A 29 1.338 2.153 -10.066 1.00 0.00 H new ATOM 0 HA CYS A 29 1.374 3.125 -7.302 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.107 1.234 -7.104 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.890 0.253 -8.160 1.00 0.00 H new ATOM 425 N LYS A 30 3.817 2.982 -7.506 1.00 0.00 N ATOM 426 CA LYS A 30 5.273 2.921 -7.584 1.00 0.00 C ATOM 427 C LYS A 30 5.853 2.250 -6.348 1.00 0.00 C ATOM 428 O LYS A 30 6.513 1.215 -6.438 1.00 0.00 O ATOM 429 CB LYS A 30 5.856 4.327 -7.737 1.00 0.00 C ATOM 430 CG LYS A 30 5.754 4.878 -9.150 1.00 0.00 C ATOM 431 CD LYS A 30 4.375 5.456 -9.425 1.00 0.00 C ATOM 432 CE LYS A 30 3.997 5.328 -10.892 1.00 0.00 C ATOM 433 NZ LYS A 30 2.625 5.837 -11.159 1.00 0.00 N ATOM 0 H LYS A 30 3.457 3.734 -6.919 1.00 0.00 H new ATOM 0 HA LYS A 30 5.542 2.328 -8.458 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.339 5.002 -7.055 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.904 4.311 -7.437 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.509 5.651 -9.296 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.967 4.085 -9.867 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.635 4.941 -8.812 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.355 6.506 -9.134 1.00 0.00 H new ATOM 0 HE2 LYS A 30 4.713 5.880 -11.501 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.061 4.282 -11.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.107 5.149 -11.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.124 5.973 -10.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.683 6.745 -11.663 1.00 0.00 H new ATOM 447 N ASN A 31 5.599 2.852 -5.197 1.00 0.00 N ATOM 448 CA ASN A 31 6.088 2.325 -3.928 1.00 0.00 C ATOM 449 C ASN A 31 5.625 3.194 -2.765 1.00 0.00 C ATOM 450 O ASN A 31 5.735 4.420 -2.809 1.00 0.00 O ATOM 451 CB ASN A 31 7.616 2.240 -3.939 1.00 0.00 C ATOM 452 CG ASN A 31 8.269 3.592 -4.148 1.00 0.00 C ATOM 453 OD1 ASN A 31 8.084 4.230 -5.185 1.00 0.00 O ATOM 454 ND2 ASN A 31 9.039 4.036 -3.161 1.00 0.00 N ATOM 0 H ASN A 31 5.054 3.710 -5.113 1.00 0.00 H new ATOM 0 HA ASN A 31 5.677 1.324 -3.798 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.960 1.815 -2.996 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.934 1.560 -4.730 1.00 0.00 H new ATOM 0 HD21 ASN A 31 9.505 4.939 -3.245 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.164 3.474 -2.319 1.00 0.00 H new ATOM 461 N CYS A 32 5.106 2.551 -1.725 1.00 0.00 N ATOM 462 CA CYS A 32 4.623 3.262 -0.549 1.00 0.00 C ATOM 463 C CYS A 32 5.419 2.864 0.690 1.00 0.00 C ATOM 464 O CYS A 32 6.081 3.696 1.310 1.00 0.00 O ATOM 465 CB CYS A 32 3.138 2.972 -0.329 1.00 0.00 C ATOM 466 SG CYS A 32 2.035 3.741 -1.564 1.00 0.00 S ATOM 0 H CYS A 32 5.009 1.537 -1.673 1.00 0.00 H new ATOM 0 HA CYS A 32 4.757 4.330 -0.718 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.984 1.893 -0.343 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.854 3.322 0.663 1.00 0.00 H new ATOM 471 N ALA A 33 5.348 1.585 1.044 1.00 0.00 N ATOM 472 CA ALA A 33 6.061 1.074 2.210 1.00 0.00 C ATOM 473 C ALA A 33 7.482 0.660 1.845 1.00 0.00 C ATOM 474 O ALA A 33 8.229 0.243 2.756 1.00 0.00 O ATOM 475 CB ALA A 33 5.306 -0.098 2.816 1.00 0.00 C ATOM 476 OXT ALA A 33 7.836 0.753 0.650 1.00 0.00 O ATOM 0 H ALA A 33 4.805 0.884 0.541 1.00 0.00 H new ATOM 0 HA ALA A 33 6.122 1.873 2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.849 -0.470 3.685 1.00 0.00 H new ATOM 0 HB2 ALA A 33 4.312 0.228 3.121 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.216 -0.894 2.077 1.00 0.00 H new TER 482 ALA A 33