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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -157:sc= -1.21 (180deg=-2.55!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.155 K(o=-0.16,f=-2.5!) USER MOD Single : A 18 SER OG : rot 180:sc= -0.395 USER MOD Single : A 19 SER OG : rot 180:sc= 0.0333 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0629 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.845 X(o=-0.84,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.274 12.973 -13.288 1.00 0.00 N ATOM 2 CA ALA A 1 -11.773 12.175 -12.139 1.00 0.00 C ATOM 3 C ALA A 1 -12.928 11.273 -12.559 1.00 0.00 C ATOM 4 O ALA A 1 -14.093 11.590 -12.323 1.00 0.00 O ATOM 5 CB ALA A 1 -12.207 13.094 -11.007 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.488 13.578 -12.975 1.00 0.00 H new ATOM 0 H2 ALA A 1 -10.941 12.333 -14.037 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.043 13.568 -13.658 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.958 11.542 -11.788 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.570 12.496 -10.172 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -11.358 13.695 -10.681 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -13.004 13.751 -11.357 1.00 0.00 H new ATOM 13 N ASP A 2 -12.597 10.148 -13.185 1.00 0.00 N ATOM 14 CA ASP A 2 -13.607 9.200 -13.638 1.00 0.00 C ATOM 15 C ASP A 2 -13.828 8.102 -12.602 1.00 0.00 C ATOM 16 O ASP A 2 -14.884 8.030 -11.975 1.00 0.00 O ATOM 17 CB ASP A 2 -13.193 8.581 -14.974 1.00 0.00 C ATOM 18 CG ASP A 2 -13.728 9.356 -16.162 1.00 0.00 C ATOM 19 OD1 ASP A 2 -14.920 9.730 -16.140 1.00 0.00 O ATOM 20 OD2 ASP A 2 -12.955 9.591 -17.114 1.00 0.00 O ATOM 0 H ASP A 2 -11.637 9.871 -13.390 1.00 0.00 H new ATOM 0 HA ASP A 2 -14.543 9.742 -13.771 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -12.105 8.540 -15.031 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.553 7.553 -15.022 1.00 0.00 H new ATOM 25 N ARG A 3 -12.824 7.250 -12.428 1.00 0.00 N ATOM 26 CA ARG A 3 -12.907 6.156 -11.467 1.00 0.00 C ATOM 27 C ARG A 3 -12.610 6.648 -10.054 1.00 0.00 C ATOM 28 O ARG A 3 -11.476 7.007 -9.738 1.00 0.00 O ATOM 29 CB ARG A 3 -11.933 5.040 -11.849 1.00 0.00 C ATOM 30 CG ARG A 3 -12.455 4.125 -12.946 1.00 0.00 C ATOM 31 CD ARG A 3 -11.492 4.054 -14.120 1.00 0.00 C ATOM 32 NE ARG A 3 -11.627 5.207 -15.009 1.00 0.00 N ATOM 33 CZ ARG A 3 -10.709 5.565 -15.903 1.00 0.00 C ATOM 34 NH1 ARG A 3 -9.589 4.864 -16.031 1.00 0.00 N ATOM 35 NH2 ARG A 3 -10.911 6.626 -16.672 1.00 0.00 N ATOM 0 H ARG A 3 -11.943 7.296 -12.940 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.924 5.763 -11.487 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.993 5.485 -12.176 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -11.712 4.443 -10.964 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.612 3.125 -12.542 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.424 4.485 -13.291 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.469 4.001 -13.747 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.674 3.139 -14.683 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.475 5.770 -14.940 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.429 4.047 -15.442 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.889 5.143 -16.718 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.770 7.168 -16.578 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -10.207 6.901 -17.357 1.00 0.00 H new ATOM 49 N GLY A 4 -13.635 6.660 -9.210 1.00 0.00 N ATOM 50 CA GLY A 4 -13.463 7.109 -7.841 1.00 0.00 C ATOM 51 C GLY A 4 -13.098 5.978 -6.900 1.00 0.00 C ATOM 52 O GLY A 4 -13.810 5.714 -5.931 1.00 0.00 O ATOM 0 H GLY A 4 -14.582 6.367 -9.449 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.684 7.871 -7.807 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.384 7.580 -7.498 1.00 0.00 H new ATOM 56 N TRP A 5 -11.987 5.307 -7.186 1.00 0.00 N ATOM 57 CA TRP A 5 -11.528 4.197 -6.359 1.00 0.00 C ATOM 58 C TRP A 5 -10.221 4.546 -5.656 1.00 0.00 C ATOM 59 O TRP A 5 -9.283 5.042 -6.279 1.00 0.00 O ATOM 60 CB TRP A 5 -11.342 2.942 -7.213 1.00 0.00 C ATOM 61 CG TRP A 5 -11.557 1.668 -6.453 1.00 0.00 C ATOM 62 CD1 TRP A 5 -11.010 1.332 -5.248 1.00 0.00 C ATOM 63 CD2 TRP A 5 -12.374 0.561 -6.847 1.00 0.00 C ATOM 64 NE1 TRP A 5 -11.439 0.082 -4.868 1.00 0.00 N ATOM 65 CE2 TRP A 5 -12.277 -0.411 -5.833 1.00 0.00 C ATOM 66 CE3 TRP A 5 -13.180 0.296 -7.959 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -12.955 -1.626 -5.899 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -13.852 -0.910 -8.022 1.00 0.00 C ATOM 69 CH2 TRP A 5 -13.736 -1.858 -6.997 1.00 0.00 C ATOM 0 H TRP A 5 -11.387 5.513 -7.985 1.00 0.00 H new ATOM 0 HA TRP A 5 -12.286 4.003 -5.600 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -12.036 2.977 -8.053 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -10.335 2.942 -7.631 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -10.339 1.956 -4.677 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -11.176 -0.399 -4.008 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -13.275 1.021 -8.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -12.867 -2.359 -5.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -14.477 -1.125 -8.876 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -14.274 -2.791 -7.076 1.00 0.00 H new ATOM 80 N ILE A 6 -10.167 4.285 -4.354 1.00 0.00 N ATOM 81 CA ILE A 6 -8.975 4.571 -3.565 1.00 0.00 C ATOM 82 C ILE A 6 -8.162 3.304 -3.321 1.00 0.00 C ATOM 83 O ILE A 6 -8.554 2.447 -2.528 1.00 0.00 O ATOM 84 CB ILE A 6 -9.336 5.207 -2.208 1.00 0.00 C ATOM 85 CG1 ILE A 6 -10.283 6.392 -2.408 1.00 0.00 C ATOM 86 CG2 ILE A 6 -8.077 5.648 -1.476 1.00 0.00 C ATOM 87 CD1 ILE A 6 -11.376 6.474 -1.364 1.00 0.00 C ATOM 0 H ILE A 6 -10.936 3.876 -3.823 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.378 5.279 -4.140 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.844 4.459 -1.600 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.705 7.316 -2.391 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.739 6.320 -3.395 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.350 6.095 -0.520 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.435 4.784 -1.303 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.543 6.381 -2.080 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.010 7.337 -1.568 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.978 5.566 -1.396 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.928 6.578 -0.376 1.00 0.00 H new ATOM 99 N LYS A 7 -7.030 3.191 -4.008 1.00 0.00 N ATOM 100 CA LYS A 7 -6.163 2.027 -3.864 1.00 0.00 C ATOM 101 C LYS A 7 -4.693 2.427 -3.949 1.00 0.00 C ATOM 102 O LYS A 7 -4.311 3.254 -4.776 1.00 0.00 O ATOM 103 CB LYS A 7 -6.484 0.990 -4.943 1.00 0.00 C ATOM 104 CG LYS A 7 -6.236 1.487 -6.359 1.00 0.00 C ATOM 105 CD LYS A 7 -7.539 1.717 -7.107 1.00 0.00 C ATOM 106 CE LYS A 7 -7.296 2.356 -8.466 1.00 0.00 C ATOM 107 NZ LYS A 7 -8.570 2.648 -9.179 1.00 0.00 N ATOM 0 H LYS A 7 -6.692 3.890 -4.669 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.345 1.590 -2.882 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.881 0.099 -4.769 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.528 0.692 -4.849 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.667 2.416 -6.325 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.629 0.761 -6.899 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.057 0.767 -7.238 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.192 2.357 -6.514 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.732 3.280 -8.337 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.683 1.691 -9.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.390 2.706 -10.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.255 1.889 -8.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.956 3.554 -8.843 1.00 0.00 H new HETATM 121 N DBB A 8 -3.873 1.833 -3.088 1.00 0.00 N HETATM 122 CA DBB A 8 -2.445 2.126 -3.065 1.00 0.00 C HETATM 123 C DBB A 8 -2.201 3.616 -2.817 1.00 0.00 C HETATM 124 O DBB A 8 -1.321 4.219 -3.432 1.00 0.00 O HETATM 125 CB DBB A 8 -1.751 1.267 -2.006 1.00 0.00 C HETATM 126 CG DBB A 8 -0.298 1.630 -1.777 1.00 0.00 C HETATM 0 HG3 DBB A 8 0.258 1.508 -2.706 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.230 2.667 -1.447 1.00 0.00 H new HETATM 0 HG1 DBB A 8 0.124 0.977 -1.013 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -1.811 0.220 -2.305 1.00 0.00 H new HETATM 0 HA DBB A 8 -2.020 1.881 -4.038 1.00 0.00 H new ATOM 133 N LEU A 9 -2.998 4.209 -1.932 1.00 0.00 N ATOM 134 CA LEU A 9 -2.881 5.636 -1.630 1.00 0.00 C ATOM 135 C LEU A 9 -1.595 5.967 -0.870 1.00 0.00 C ATOM 136 O LEU A 9 -1.251 7.138 -0.713 1.00 0.00 O ATOM 137 CB LEU A 9 -4.102 6.133 -0.838 1.00 0.00 C ATOM 138 CG LEU A 9 -4.561 5.257 0.340 1.00 0.00 C ATOM 139 CD1 LEU A 9 -5.569 4.214 -0.124 1.00 0.00 C ATOM 140 CD2 LEU A 9 -3.377 4.592 1.030 1.00 0.00 C ATOM 0 H LEU A 9 -3.731 3.726 -1.412 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.841 6.154 -2.588 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.878 7.129 -0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.937 6.238 -1.530 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.048 5.907 1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.880 3.606 0.725 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.439 4.713 -0.551 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.110 3.576 -0.879 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.735 3.980 1.858 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.847 3.962 0.316 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.701 5.357 1.411 1.00 0.00 H new HETATM 152 N DBB A 10 -0.887 4.945 -0.399 1.00 0.00 N HETATM 153 CA DBB A 10 0.354 5.165 0.338 1.00 0.00 C HETATM 154 C DBB A 10 0.676 3.983 1.245 1.00 0.00 C HETATM 155 O DBB A 10 0.456 2.827 0.883 1.00 0.00 O HETATM 156 CB DBB A 10 1.510 5.431 -0.629 1.00 0.00 C HETATM 157 CG DBB A 10 2.813 5.758 0.079 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.681 6.651 0.690 1.00 0.00 H new HETATM 0 HG2 DBB A 10 3.101 4.922 0.716 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.594 5.936 -0.660 1.00 0.00 H new HETATM 0 HB2 DBB A 10 1.243 6.258 -1.287 1.00 0.00 H new HETATM 0 HA DBB A 10 0.218 6.043 0.970 1.00 0.00 H new HETATM 0 H DBB A 10 -1.413 4.081 -0.266 1.00 0.00 H new ATOM 164 N LYS A 11 1.197 4.287 2.431 1.00 0.00 N ATOM 165 CA LYS A 11 1.553 3.259 3.405 1.00 0.00 C ATOM 166 C LYS A 11 0.307 2.625 4.025 1.00 0.00 C ATOM 167 O LYS A 11 0.405 1.645 4.764 1.00 0.00 O ATOM 168 CB LYS A 11 2.434 3.854 4.504 1.00 0.00 C ATOM 169 CG LYS A 11 3.661 4.579 3.974 1.00 0.00 C ATOM 170 CD LYS A 11 4.335 5.401 5.062 1.00 0.00 C ATOM 171 CE LYS A 11 5.299 4.561 5.885 1.00 0.00 C ATOM 172 NZ LYS A 11 6.686 5.102 5.838 1.00 0.00 N ATOM 0 H LYS A 11 1.383 5.241 2.741 1.00 0.00 H new ATOM 0 HA LYS A 11 2.107 2.480 2.880 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.840 4.549 5.098 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.755 3.056 5.173 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.369 3.854 3.573 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.372 5.231 3.150 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.873 6.233 4.609 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.576 5.831 5.716 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.958 4.526 6.920 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.296 3.536 5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.312 4.502 6.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.022 5.112 4.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.694 6.071 6.216 1.00 0.00 H new ATOM 186 N ASP A 12 -0.862 3.189 3.726 1.00 0.00 N ATOM 187 CA ASP A 12 -2.121 2.677 4.259 1.00 0.00 C ATOM 188 C ASP A 12 -2.665 1.528 3.409 1.00 0.00 C ATOM 189 O ASP A 12 -3.874 1.303 3.361 1.00 0.00 O ATOM 190 CB ASP A 12 -3.155 3.801 4.339 1.00 0.00 C ATOM 191 CG ASP A 12 -3.245 4.406 5.727 1.00 0.00 C ATOM 192 OD1 ASP A 12 -3.724 3.712 6.647 1.00 0.00 O ATOM 193 OD2 ASP A 12 -2.835 5.574 5.893 1.00 0.00 O ATOM 0 H ASP A 12 -0.962 4.001 3.117 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.926 2.292 5.260 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.897 4.580 3.622 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.132 3.413 4.050 1.00 0.00 H new ATOM 198 N CYS A 13 -1.770 0.803 2.740 1.00 0.00 N ATOM 199 CA CYS A 13 -2.167 -0.320 1.897 1.00 0.00 C ATOM 200 C CYS A 13 -1.568 -1.630 2.410 1.00 0.00 C ATOM 201 O CYS A 13 -0.583 -2.125 1.863 1.00 0.00 O ATOM 202 CB CYS A 13 -1.716 -0.080 0.454 1.00 0.00 C ATOM 203 SG CYS A 13 -2.457 1.387 -0.332 1.00 0.00 S ATOM 0 H CYS A 13 -0.765 0.975 2.766 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.254 -0.399 1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.631 0.023 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.962 -0.959 -0.142 1.00 0.00 H new ATOM 208 N PRO A 14 -2.151 -2.212 3.475 1.00 0.00 N ATOM 209 CA PRO A 14 -1.676 -3.455 4.060 1.00 0.00 C ATOM 210 C PRO A 14 -2.408 -4.679 3.516 1.00 0.00 C ATOM 211 O PRO A 14 -2.398 -5.743 4.136 1.00 0.00 O ATOM 212 CB PRO A 14 -1.994 -3.260 5.543 1.00 0.00 C ATOM 213 CG PRO A 14 -3.124 -2.271 5.599 1.00 0.00 C ATOM 214 CD PRO A 14 -3.316 -1.713 4.207 1.00 0.00 C ATOM 0 HA PRO A 14 -0.625 -3.642 3.841 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.278 -4.204 6.008 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.123 -2.888 6.083 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.037 -2.753 5.947 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -2.897 -1.471 6.304 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.249 -2.059 3.761 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.350 -0.624 4.212 1.00 0.00 H new ATOM 222 N ASN A 15 -3.046 -4.526 2.359 1.00 0.00 N ATOM 223 CA ASN A 15 -3.783 -5.625 1.745 1.00 0.00 C ATOM 224 C ASN A 15 -3.534 -5.684 0.242 1.00 0.00 C ATOM 225 O ASN A 15 -4.336 -5.188 -0.550 1.00 0.00 O ATOM 226 CB ASN A 15 -5.281 -5.473 2.019 1.00 0.00 C ATOM 227 CG ASN A 15 -6.044 -6.763 1.791 1.00 0.00 C ATOM 228 OD1 ASN A 15 -5.610 -7.629 1.031 1.00 0.00 O ATOM 229 ND2 ASN A 15 -7.190 -6.897 2.448 1.00 0.00 N ATOM 0 H ASN A 15 -3.067 -3.654 1.830 1.00 0.00 H new ATOM 0 HA ASN A 15 -3.428 -6.556 2.186 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.428 -5.144 3.048 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.688 -4.694 1.374 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.748 -7.743 2.333 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.512 -6.154 3.068 1.00 0.00 H new ATOM 236 N VAL A 16 -2.421 -6.299 -0.145 1.00 0.00 N ATOM 237 CA VAL A 16 -2.069 -6.429 -1.555 1.00 0.00 C ATOM 238 C VAL A 16 -0.751 -7.181 -1.724 1.00 0.00 C ATOM 239 O VAL A 16 0.322 -6.649 -1.436 1.00 0.00 O ATOM 240 CB VAL A 16 -1.962 -5.051 -2.239 1.00 0.00 C ATOM 241 CG1 VAL A 16 -0.867 -4.211 -1.598 1.00 0.00 C ATOM 242 CG2 VAL A 16 -1.715 -5.214 -3.732 1.00 0.00 C ATOM 0 H VAL A 16 -1.747 -6.715 0.498 1.00 0.00 H new ATOM 0 HA VAL A 16 -2.869 -6.996 -2.032 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.909 -4.528 -2.104 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.811 -3.244 -2.098 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -1.094 -4.062 -0.542 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.089 -4.725 -1.694 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.642 -4.231 -4.198 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.785 -5.760 -3.889 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.541 -5.767 -4.179 1.00 0.00 H new ATOM 252 N ILE A 17 -0.841 -8.423 -2.189 1.00 0.00 N ATOM 253 CA ILE A 17 0.332 -9.250 -2.394 1.00 0.00 C ATOM 254 C ILE A 17 0.005 -10.421 -3.316 1.00 0.00 C ATOM 255 O ILE A 17 -1.152 -10.828 -3.432 1.00 0.00 O ATOM 256 CB ILE A 17 0.875 -9.786 -1.052 1.00 0.00 C ATOM 257 CG1 ILE A 17 1.971 -10.823 -1.292 1.00 0.00 C ATOM 258 CG2 ILE A 17 -0.253 -10.383 -0.225 1.00 0.00 C ATOM 259 CD1 ILE A 17 2.623 -11.322 -0.022 1.00 0.00 C ATOM 0 H ILE A 17 -1.722 -8.877 -2.431 1.00 0.00 H new ATOM 0 HA ILE A 17 1.098 -8.629 -2.858 1.00 0.00 H new ATOM 0 HB ILE A 17 1.307 -8.953 -0.497 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.546 -11.671 -1.829 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.735 -10.389 -1.936 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.146 -10.757 0.718 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.002 -9.617 -0.024 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -0.712 -11.204 -0.775 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.390 -12.055 -0.271 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.079 -10.485 0.506 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.870 -11.787 0.615 1.00 0.00 H new ATOM 271 N SER A 18 1.034 -10.954 -3.970 1.00 0.00 N ATOM 272 CA SER A 18 0.880 -12.084 -4.891 1.00 0.00 C ATOM 273 C SER A 18 0.440 -11.616 -6.277 1.00 0.00 C ATOM 274 O SER A 18 1.013 -12.021 -7.288 1.00 0.00 O ATOM 275 CB SER A 18 -0.120 -13.108 -4.343 1.00 0.00 C ATOM 276 OG SER A 18 0.026 -13.264 -2.943 1.00 0.00 O ATOM 0 H SER A 18 1.993 -10.620 -3.880 1.00 0.00 H new ATOM 0 HA SER A 18 1.855 -12.562 -4.983 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.136 -12.787 -4.572 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.030 -14.068 -4.837 1.00 0.00 H new ATOM 0 HG SER A 18 -0.624 -13.921 -2.617 1.00 0.00 H new ATOM 282 N SER A 19 -0.581 -10.763 -6.320 1.00 0.00 N ATOM 283 CA SER A 19 -1.090 -10.248 -7.588 1.00 0.00 C ATOM 284 C SER A 19 -0.424 -8.927 -7.957 1.00 0.00 C ATOM 285 O SER A 19 -1.001 -8.117 -8.682 1.00 0.00 O ATOM 286 CB SER A 19 -2.603 -10.048 -7.512 1.00 0.00 C ATOM 287 OG SER A 19 -3.120 -10.491 -6.268 1.00 0.00 O ATOM 0 H SER A 19 -1.070 -10.415 -5.495 1.00 0.00 H new ATOM 0 HA SER A 19 -0.857 -10.983 -8.359 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.840 -8.993 -7.652 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.085 -10.593 -8.323 1.00 0.00 H new ATOM 0 HG SER A 19 -4.089 -10.349 -6.247 1.00 0.00 H new ATOM 293 N ILE A 20 0.785 -8.712 -7.456 1.00 0.00 N ATOM 294 CA ILE A 20 1.516 -7.485 -7.738 1.00 0.00 C ATOM 295 C ILE A 20 0.802 -6.276 -7.138 1.00 0.00 C ATOM 296 O ILE A 20 -0.403 -6.100 -7.319 1.00 0.00 O ATOM 297 CB ILE A 20 1.691 -7.278 -9.259 1.00 0.00 C ATOM 298 CG1 ILE A 20 2.458 -8.454 -9.867 1.00 0.00 C ATOM 299 CG2 ILE A 20 2.407 -5.968 -9.545 1.00 0.00 C ATOM 300 CD1 ILE A 20 2.175 -8.663 -11.340 1.00 0.00 C ATOM 0 H ILE A 20 1.279 -9.370 -6.853 1.00 0.00 H new ATOM 0 HA ILE A 20 2.501 -7.580 -7.281 1.00 0.00 H new ATOM 0 HB ILE A 20 0.703 -7.231 -9.718 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.527 -8.290 -9.730 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.203 -9.364 -9.323 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.520 -5.842 -10.622 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.825 -5.139 -9.142 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.391 -5.981 -9.076 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.752 -9.513 -11.704 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.112 -8.859 -11.482 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.457 -7.768 -11.895 1.00 0.00 H new ATOM 312 N CYS A 21 1.554 -5.450 -6.418 1.00 0.00 N ATOM 313 CA CYS A 21 0.998 -4.258 -5.784 1.00 0.00 C ATOM 314 C CYS A 21 0.325 -3.348 -6.810 1.00 0.00 C ATOM 315 O CYS A 21 -0.533 -2.536 -6.464 1.00 0.00 O ATOM 316 CB CYS A 21 2.091 -3.490 -5.035 1.00 0.00 C ATOM 317 SG CYS A 21 3.169 -4.543 -4.009 1.00 0.00 S ATOM 0 H CYS A 21 2.552 -5.584 -6.258 1.00 0.00 H new ATOM 0 HA CYS A 21 0.241 -4.583 -5.070 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.706 -2.955 -5.759 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.622 -2.739 -4.399 1.00 0.00 H new ATOM 322 N ALA A 22 0.718 -3.491 -8.074 1.00 0.00 N ATOM 323 CA ALA A 22 0.151 -2.687 -9.155 1.00 0.00 C ATOM 324 C ALA A 22 0.687 -1.262 -9.124 1.00 0.00 C ATOM 325 O ALA A 22 0.812 -0.655 -8.060 1.00 0.00 O ATOM 326 CB ALA A 22 -1.371 -2.684 -9.080 1.00 0.00 C ATOM 0 H ALA A 22 1.429 -4.158 -8.375 1.00 0.00 H new ATOM 0 HA ALA A 22 0.453 -3.140 -10.099 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.774 -2.080 -9.893 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.742 -3.705 -9.168 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.687 -2.264 -8.125 1.00 0.00 H new ATOM 332 N GLY A 23 1.004 -0.735 -10.301 1.00 0.00 N ATOM 333 CA GLY A 23 1.523 0.615 -10.397 1.00 0.00 C ATOM 334 C GLY A 23 2.133 0.903 -11.753 1.00 0.00 C ATOM 335 O GLY A 23 1.688 1.805 -12.464 1.00 0.00 O ATOM 0 H GLY A 23 0.910 -1.221 -11.193 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.719 1.325 -10.205 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.275 0.768 -9.623 1.00 0.00 H new ATOM 339 N THR A 24 3.154 0.133 -12.115 1.00 0.00 N ATOM 340 CA THR A 24 3.828 0.306 -13.396 1.00 0.00 C ATOM 341 C THR A 24 4.525 -0.983 -13.819 1.00 0.00 C ATOM 342 O THR A 24 4.466 -1.990 -13.115 1.00 0.00 O ATOM 343 CB THR A 24 4.845 1.446 -13.313 1.00 0.00 C ATOM 344 OG1 THR A 24 5.742 1.240 -12.236 1.00 0.00 O ATOM 345 CG2 THR A 24 4.207 2.805 -13.125 1.00 0.00 C ATOM 0 H THR A 24 3.533 -0.618 -11.538 1.00 0.00 H new ATOM 0 HA THR A 24 3.076 0.556 -14.144 1.00 0.00 H new ATOM 0 HB THR A 24 5.367 1.437 -14.270 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.385 1.978 -12.200 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.984 3.568 -13.074 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.546 3.016 -13.966 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.631 2.812 -12.200 1.00 0.00 H new ATOM 353 N ILE A 25 5.186 -0.944 -14.971 1.00 0.00 N ATOM 354 CA ILE A 25 5.895 -2.110 -15.482 1.00 0.00 C ATOM 355 C ILE A 25 7.164 -2.374 -14.679 1.00 0.00 C ATOM 356 O ILE A 25 8.277 -2.275 -15.199 1.00 0.00 O ATOM 357 CB ILE A 25 6.264 -1.939 -16.969 1.00 0.00 C ATOM 358 CG1 ILE A 25 7.100 -0.674 -17.168 1.00 0.00 C ATOM 359 CG2 ILE A 25 5.007 -1.891 -17.825 1.00 0.00 C ATOM 360 CD1 ILE A 25 8.184 -0.825 -18.212 1.00 0.00 C ATOM 0 H ILE A 25 5.245 -0.119 -15.567 1.00 0.00 H new ATOM 0 HA ILE A 25 5.221 -2.960 -15.381 1.00 0.00 H new ATOM 0 HB ILE A 25 6.859 -2.797 -17.281 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.441 0.146 -17.455 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.557 -0.397 -16.218 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.284 -1.770 -18.872 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.448 -2.819 -17.703 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.387 -1.050 -17.514 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.737 0.110 -18.300 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.865 -1.623 -17.916 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.732 -1.071 -19.173 1.00 0.00 H new ATOM 372 N ILE A 26 6.990 -2.708 -13.404 1.00 0.00 N ATOM 373 CA ILE A 26 8.119 -2.985 -12.524 1.00 0.00 C ATOM 374 C ILE A 26 8.299 -4.486 -12.318 1.00 0.00 C ATOM 375 O ILE A 26 7.373 -5.268 -12.535 1.00 0.00 O ATOM 376 CB ILE A 26 7.941 -2.298 -11.153 1.00 0.00 C ATOM 377 CG1 ILE A 26 9.193 -2.489 -10.293 1.00 0.00 C ATOM 378 CG2 ILE A 26 6.713 -2.841 -10.438 1.00 0.00 C ATOM 379 CD1 ILE A 26 9.194 -1.648 -9.035 1.00 0.00 C ATOM 0 H ILE A 26 6.077 -2.793 -12.957 1.00 0.00 H new ATOM 0 HA ILE A 26 9.009 -2.583 -13.008 1.00 0.00 H new ATOM 0 HB ILE A 26 7.796 -1.230 -11.319 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.279 -3.540 -10.018 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.073 -2.242 -10.887 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.604 -2.345 -9.474 1.00 0.00 H new ATOM 0 HG22 ILE A 26 5.827 -2.654 -11.044 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.827 -3.914 -10.283 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.110 -1.833 -8.474 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.140 -0.593 -9.303 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.333 -1.911 -8.421 1.00 0.00 H new ATOM 391 N THR A 27 9.498 -4.883 -11.899 1.00 0.00 N ATOM 392 CA THR A 27 9.803 -6.293 -11.665 1.00 0.00 C ATOM 393 C THR A 27 8.767 -6.936 -10.748 1.00 0.00 C ATOM 394 O THR A 27 8.055 -7.856 -11.150 1.00 0.00 O ATOM 395 CB THR A 27 11.199 -6.438 -11.056 1.00 0.00 C ATOM 396 OG1 THR A 27 11.311 -5.672 -9.869 1.00 0.00 O ATOM 397 CG2 THR A 27 12.307 -6.001 -11.989 1.00 0.00 C ATOM 0 H THR A 27 10.275 -4.248 -11.714 1.00 0.00 H new ATOM 0 HA THR A 27 9.775 -6.807 -12.626 1.00 0.00 H new ATOM 0 HB THR A 27 11.315 -7.502 -10.852 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.210 -5.779 -9.494 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.270 -6.130 -11.495 1.00 0.00 H new ATOM 0 HG22 THR A 27 12.280 -6.606 -12.895 1.00 0.00 H new ATOM 0 HG23 THR A 27 12.170 -4.952 -12.250 1.00 0.00 H new ATOM 405 N ALA A 28 8.687 -6.448 -9.513 1.00 0.00 N ATOM 406 CA ALA A 28 7.735 -6.979 -8.546 1.00 0.00 C ATOM 407 C ALA A 28 6.537 -6.053 -8.391 1.00 0.00 C ATOM 408 O ALA A 28 5.425 -6.384 -8.802 1.00 0.00 O ATOM 409 CB ALA A 28 8.416 -7.196 -7.203 1.00 0.00 C ATOM 0 H ALA A 28 9.269 -5.688 -9.160 1.00 0.00 H new ATOM 0 HA ALA A 28 7.373 -7.938 -8.917 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.694 -7.593 -6.489 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.236 -7.904 -7.321 1.00 0.00 H new ATOM 0 HB3 ALA A 28 8.806 -6.247 -6.835 1.00 0.00 H new ATOM 415 N CYS A 29 6.772 -4.891 -7.793 1.00 0.00 N ATOM 416 CA CYS A 29 5.721 -3.916 -7.581 1.00 0.00 C ATOM 417 C CYS A 29 6.287 -2.630 -6.983 1.00 0.00 C ATOM 418 O CYS A 29 7.225 -2.663 -6.187 1.00 0.00 O ATOM 419 CB CYS A 29 4.643 -4.504 -6.672 1.00 0.00 C ATOM 420 SG CYS A 29 4.996 -4.385 -4.884 1.00 0.00 S ATOM 0 H CYS A 29 7.688 -4.605 -7.447 1.00 0.00 H new ATOM 0 HA CYS A 29 5.274 -3.669 -8.544 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.700 -3.997 -6.876 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.503 -5.554 -6.931 1.00 0.00 H new ATOM 425 N LYS A 30 5.710 -1.499 -7.374 1.00 0.00 N ATOM 426 CA LYS A 30 6.156 -0.201 -6.878 1.00 0.00 C ATOM 427 C LYS A 30 5.937 -0.087 -5.374 1.00 0.00 C ATOM 428 O LYS A 30 6.805 0.387 -4.641 1.00 0.00 O ATOM 429 CB LYS A 30 5.417 0.926 -7.600 1.00 0.00 C ATOM 430 CG LYS A 30 6.273 2.159 -7.837 1.00 0.00 C ATOM 431 CD LYS A 30 6.206 3.118 -6.660 1.00 0.00 C ATOM 432 CE LYS A 30 5.241 4.263 -6.927 1.00 0.00 C ATOM 433 NZ LYS A 30 4.698 4.837 -5.665 1.00 0.00 N ATOM 0 H LYS A 30 4.933 -1.454 -8.033 1.00 0.00 H new ATOM 0 HA LYS A 30 7.224 -0.112 -7.078 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.054 0.556 -8.559 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.541 1.208 -7.015 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.307 1.858 -8.004 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.938 2.667 -8.741 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.893 2.578 -5.767 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.200 3.518 -6.458 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.751 5.044 -7.491 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.418 3.907 -7.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.045 5.614 -5.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.189 4.098 -5.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.480 5.200 -5.084 1.00 0.00 H new ATOM 447 N ASN A 31 4.771 -0.528 -4.925 1.00 0.00 N ATOM 448 CA ASN A 31 4.424 -0.482 -3.508 1.00 0.00 C ATOM 449 C ASN A 31 4.538 0.938 -2.960 1.00 0.00 C ATOM 450 O ASN A 31 5.034 1.838 -3.637 1.00 0.00 O ATOM 451 CB ASN A 31 5.331 -1.421 -2.710 1.00 0.00 C ATOM 452 CG ASN A 31 4.708 -1.859 -1.399 1.00 0.00 C ATOM 453 OD1 ASN A 31 5.317 -1.734 -0.336 1.00 0.00 O ATOM 454 ND2 ASN A 31 3.487 -2.377 -1.467 1.00 0.00 N ATOM 0 H ASN A 31 4.045 -0.924 -5.522 1.00 0.00 H new ATOM 0 HA ASN A 31 3.389 -0.808 -3.405 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.557 -2.301 -3.312 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.278 -0.921 -2.509 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.018 -2.690 -0.617 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.019 -2.462 -2.369 1.00 0.00 H new ATOM 461 N CYS A 32 4.076 1.128 -1.728 1.00 0.00 N ATOM 462 CA CYS A 32 4.125 2.436 -1.084 1.00 0.00 C ATOM 463 C CYS A 32 5.076 2.420 0.109 1.00 0.00 C ATOM 464 O CYS A 32 4.892 3.163 1.072 1.00 0.00 O ATOM 465 CB CYS A 32 2.725 2.860 -0.633 1.00 0.00 C ATOM 466 SG CYS A 32 1.914 4.050 -1.753 1.00 0.00 S ATOM 0 H CYS A 32 3.663 0.392 -1.155 1.00 0.00 H new ATOM 0 HA CYS A 32 4.497 3.158 -1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.098 1.973 -0.546 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.793 3.301 0.362 1.00 0.00 H new ATOM 471 N ALA A 33 6.094 1.567 0.038 1.00 0.00 N ATOM 472 CA ALA A 33 7.073 1.456 1.112 1.00 0.00 C ATOM 473 C ALA A 33 8.474 1.225 0.556 1.00 0.00 C ATOM 474 O ALA A 33 9.396 1.969 0.953 1.00 0.00 O ATOM 475 CB ALA A 33 6.687 0.330 2.061 1.00 0.00 C ATOM 476 OXT ALA A 33 8.638 0.303 -0.269 1.00 0.00 O ATOM 0 H ALA A 33 6.261 0.944 -0.752 1.00 0.00 H new ATOM 0 HA ALA A 33 7.081 2.396 1.664 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.426 0.257 2.859 1.00 0.00 H new ATOM 0 HB2 ALA A 33 5.707 0.537 2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.651 -0.611 1.513 1.00 0.00 H new TER 482 ALA A 33