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 Set 1.1: A 18 SER OG : rot 180:sc= -0.73! USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0.162 USER MOD Single : A 1 ALA N :NH3+ -168:sc= -0.0136 (180deg=-0.177) 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= -0.0011 X(o=-0.0011,f=-0.12) USER MOD Single : A 24 THR OG1 : rot -110:sc= -0.978 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= -0.039 K(o=-0.039,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -21.014 3.608 -10.643 1.00 0.00 N ATOM 2 CA ALA A 1 -20.270 2.488 -10.010 1.00 0.00 C ATOM 3 C ALA A 1 -18.773 2.776 -9.975 1.00 0.00 C ATOM 4 O ALA A 1 -18.078 2.386 -9.037 1.00 0.00 O ATOM 5 CB ALA A 1 -20.540 1.190 -10.755 1.00 0.00 C ATOM 0 H1 ALA A 1 -22.033 3.487 -10.475 1.00 0.00 H new ATOM 0 H2 ALA A 1 -20.700 4.510 -10.231 1.00 0.00 H new ATOM 0 H3 ALA A 1 -20.830 3.612 -11.667 1.00 0.00 H new ATOM 0 HA ALA A 1 -20.619 2.386 -8.983 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -19.989 0.377 -10.281 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -21.607 0.970 -10.727 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -20.217 1.291 -11.791 1.00 0.00 H new ATOM 13 N ASP A 2 -18.283 3.462 -11.003 1.00 0.00 N ATOM 14 CA ASP A 2 -16.868 3.804 -11.089 1.00 0.00 C ATOM 15 C ASP A 2 -16.625 5.237 -10.626 1.00 0.00 C ATOM 16 O ASP A 2 -16.475 6.146 -11.442 1.00 0.00 O ATOM 17 CB ASP A 2 -16.367 3.627 -12.523 1.00 0.00 C ATOM 18 CG ASP A 2 -16.468 2.191 -12.999 1.00 0.00 C ATOM 19 OD1 ASP A 2 -15.725 1.338 -12.471 1.00 0.00 O ATOM 20 OD2 ASP A 2 -17.291 1.919 -13.898 1.00 0.00 O ATOM 0 H ASP A 2 -18.845 3.792 -11.788 1.00 0.00 H new ATOM 0 HA ASP A 2 -16.316 3.131 -10.432 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -16.945 4.269 -13.188 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -15.329 3.955 -12.585 1.00 0.00 H new ATOM 25 N ARG A 3 -16.587 5.430 -9.312 1.00 0.00 N ATOM 26 CA ARG A 3 -16.363 6.751 -8.739 1.00 0.00 C ATOM 27 C ARG A 3 -14.906 6.926 -8.328 1.00 0.00 C ATOM 28 O ARG A 3 -14.369 8.033 -8.361 1.00 0.00 O ATOM 29 CB ARG A 3 -17.281 6.970 -7.534 1.00 0.00 C ATOM 30 CG ARG A 3 -18.189 8.182 -7.673 1.00 0.00 C ATOM 31 CD ARG A 3 -18.570 8.754 -6.316 1.00 0.00 C ATOM 32 NE ARG A 3 -18.387 10.202 -6.264 1.00 0.00 N ATOM 33 CZ ARG A 3 -19.218 11.075 -6.828 1.00 0.00 C ATOM 34 NH1 ARG A 3 -20.290 10.653 -7.486 1.00 0.00 N ATOM 35 NH2 ARG A 3 -18.975 12.376 -6.734 1.00 0.00 N ATOM 0 H ARG A 3 -16.709 4.687 -8.624 1.00 0.00 H new ATOM 0 HA ARG A 3 -16.595 7.495 -9.501 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -17.895 6.081 -7.389 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -16.670 7.085 -6.639 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -17.687 8.948 -8.263 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -19.091 7.901 -8.217 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -19.610 8.512 -6.099 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -17.965 8.284 -5.541 1.00 0.00 H new ATOM 0 HE ARG A 3 -17.574 10.566 -5.766 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -20.481 9.654 -7.562 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -20.923 11.328 -7.916 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -18.152 12.706 -6.230 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -19.611 13.046 -7.166 1.00 0.00 H new ATOM 49 N GLY A 4 -14.268 5.826 -7.941 1.00 0.00 N ATOM 50 CA GLY A 4 -12.879 5.882 -7.532 1.00 0.00 C ATOM 51 C GLY A 4 -12.637 5.201 -6.200 1.00 0.00 C ATOM 52 O GLY A 4 -12.611 5.855 -5.157 1.00 0.00 O ATOM 0 H GLY A 4 -14.689 4.898 -7.904 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.260 5.410 -8.295 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.565 6.924 -7.466 1.00 0.00 H new ATOM 56 N TRP A 5 -12.461 3.884 -6.234 1.00 0.00 N ATOM 57 CA TRP A 5 -12.218 3.114 -5.020 1.00 0.00 C ATOM 58 C TRP A 5 -10.872 3.478 -4.400 1.00 0.00 C ATOM 59 O TRP A 5 -10.671 3.324 -3.196 1.00 0.00 O ATOM 60 CB TRP A 5 -12.265 1.615 -5.322 1.00 0.00 C ATOM 61 CG TRP A 5 -11.438 1.222 -6.510 1.00 0.00 C ATOM 62 CD1 TRP A 5 -10.086 1.352 -6.647 1.00 0.00 C ATOM 63 CD2 TRP A 5 -11.912 0.637 -7.727 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.690 0.882 -7.876 1.00 0.00 N ATOM 65 CE2 TRP A 5 -10.793 0.438 -8.557 1.00 0.00 C ATOM 66 CE3 TRP A 5 -13.174 0.261 -8.197 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -10.898 -0.121 -9.829 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -13.277 -0.292 -9.459 1.00 0.00 C ATOM 69 CH2 TRP A 5 -12.145 -0.479 -10.262 1.00 0.00 C ATOM 0 H TRP A 5 -12.482 3.328 -7.089 1.00 0.00 H new ATOM 0 HA TRP A 5 -13.003 3.358 -4.305 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -11.917 1.064 -4.448 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -13.300 1.319 -5.494 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -9.425 1.764 -5.899 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -8.731 0.866 -8.224 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -14.053 0.400 -7.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.027 -0.266 -10.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -14.247 -0.585 -9.833 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -12.259 -0.915 -11.244 1.00 0.00 H new ATOM 80 N ILE A 6 -9.952 3.959 -5.232 1.00 0.00 N ATOM 81 CA ILE A 6 -8.625 4.343 -4.765 1.00 0.00 C ATOM 82 C ILE A 6 -7.835 3.126 -4.293 1.00 0.00 C ATOM 83 O ILE A 6 -8.258 2.413 -3.383 1.00 0.00 O ATOM 84 CB ILE A 6 -8.703 5.368 -3.616 1.00 0.00 C ATOM 85 CG1 ILE A 6 -9.607 6.537 -4.009 1.00 0.00 C ATOM 86 CG2 ILE A 6 -7.312 5.865 -3.250 1.00 0.00 C ATOM 87 CD1 ILE A 6 -9.172 7.238 -5.277 1.00 0.00 C ATOM 0 H ILE A 6 -10.102 4.092 -6.232 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.114 4.800 -5.612 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.132 4.879 -2.741 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.626 6.171 -4.137 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.628 7.259 -3.193 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.386 6.588 -2.437 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -6.697 5.023 -2.932 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.855 6.341 -4.118 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.859 8.056 -5.495 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.165 7.635 -5.146 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.178 6.529 -6.105 1.00 0.00 H new ATOM 99 N LYS A 7 -6.686 2.898 -4.918 1.00 0.00 N ATOM 100 CA LYS A 7 -5.834 1.769 -4.563 1.00 0.00 C ATOM 101 C LYS A 7 -4.374 2.201 -4.477 1.00 0.00 C ATOM 102 O LYS A 7 -3.872 2.905 -5.354 1.00 0.00 O ATOM 103 CB LYS A 7 -5.988 0.644 -5.588 1.00 0.00 C ATOM 104 CG LYS A 7 -5.576 1.041 -6.996 1.00 0.00 C ATOM 105 CD LYS A 7 -5.671 -0.134 -7.955 1.00 0.00 C ATOM 106 CE LYS A 7 -4.313 -0.784 -8.175 1.00 0.00 C ATOM 107 NZ LYS A 7 -4.435 -2.118 -8.825 1.00 0.00 N ATOM 0 H LYS A 7 -6.323 3.480 -5.673 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.145 1.402 -3.585 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.389 -0.210 -5.271 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.028 0.316 -5.602 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.214 1.852 -7.348 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.554 1.421 -6.984 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.369 -0.872 -7.560 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.072 0.206 -8.910 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.695 -0.134 -8.794 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.803 -0.892 -7.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.488 -2.528 -8.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.003 -2.747 -8.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.899 -2.012 -9.750 1.00 0.00 H new HETATM 121 N DBB A 8 -3.696 1.776 -3.416 1.00 0.00 N HETATM 122 CA DBB A 8 -2.297 2.121 -3.217 1.00 0.00 C HETATM 123 C DBB A 8 -2.141 3.612 -2.920 1.00 0.00 C HETATM 124 O DBB A 8 -1.273 4.279 -3.482 1.00 0.00 O HETATM 125 CB DBB A 8 -1.705 1.279 -2.096 1.00 0.00 C HETATM 126 CG DBB A 8 -0.257 1.604 -1.817 1.00 0.00 C HETATM 0 HG3 DBB A 8 0.336 1.425 -2.714 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.168 2.651 -1.527 1.00 0.00 H new HETATM 0 HG1 DBB A 8 0.109 0.971 -1.008 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -1.791 0.224 -2.357 1.00 0.00 H new HETATM 0 HA DBB A 8 -1.752 1.907 -4.136 1.00 0.00 H new ATOM 133 N LEU A 9 -3.005 4.134 -2.054 1.00 0.00 N ATOM 134 CA LEU A 9 -2.978 5.553 -1.704 1.00 0.00 C ATOM 135 C LEU A 9 -1.701 5.941 -0.959 1.00 0.00 C ATOM 136 O LEU A 9 -1.276 7.094 -1.009 1.00 0.00 O ATOM 137 CB LEU A 9 -4.213 5.917 -0.871 1.00 0.00 C ATOM 138 CG LEU A 9 -4.130 5.576 0.620 1.00 0.00 C ATOM 139 CD1 LEU A 9 -5.259 6.253 1.384 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.172 4.069 0.829 1.00 0.00 C ATOM 0 H LEU A 9 -3.732 3.597 -1.581 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.992 6.118 -2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.394 6.987 -0.971 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.078 5.407 -1.294 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.181 5.948 1.005 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.185 6.000 2.442 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.183 7.334 1.263 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.218 5.911 0.995 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.112 3.848 1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.105 3.672 0.428 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.330 3.607 0.314 1.00 0.00 H new HETATM 152 N DBB A 10 -1.095 4.984 -0.265 1.00 0.00 N HETATM 153 CA DBB A 10 0.128 5.257 0.487 1.00 0.00 C HETATM 154 C DBB A 10 0.565 4.040 1.297 1.00 0.00 C HETATM 155 O DBB A 10 0.330 2.898 0.903 1.00 0.00 O HETATM 156 CB DBB A 10 1.245 5.708 -0.460 1.00 0.00 C HETATM 157 CG DBB A 10 2.599 5.836 0.215 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.537 6.570 1.018 1.00 0.00 H new HETATM 0 HG2 DBB A 10 2.892 4.871 0.628 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.341 6.159 -0.516 1.00 0.00 H new HETATM 0 HB2 DBB A 10 0.974 6.669 -0.897 1.00 0.00 H new HETATM 0 HA DBB A 10 -0.081 6.063 1.190 1.00 0.00 H new HETATM 0 H DBB A 10 -1.539 4.068 -0.202 1.00 0.00 H new ATOM 164 N LYS A 11 1.203 4.300 2.436 1.00 0.00 N ATOM 165 CA LYS A 11 1.679 3.235 3.311 1.00 0.00 C ATOM 166 C LYS A 11 0.522 2.549 4.038 1.00 0.00 C ATOM 167 O LYS A 11 0.717 1.534 4.708 1.00 0.00 O ATOM 168 CB LYS A 11 2.673 3.794 4.330 1.00 0.00 C ATOM 169 CG LYS A 11 3.734 4.693 3.715 1.00 0.00 C ATOM 170 CD LYS A 11 5.087 4.496 4.380 1.00 0.00 C ATOM 171 CE LYS A 11 6.216 4.502 3.361 1.00 0.00 C ATOM 172 NZ LYS A 11 7.440 5.161 3.892 1.00 0.00 N ATOM 0 H LYS A 11 1.402 5.242 2.774 1.00 0.00 H new ATOM 0 HA LYS A 11 2.177 2.491 2.689 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.127 4.356 5.087 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.163 2.965 4.840 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.818 4.482 2.649 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.429 5.735 3.811 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.252 5.287 5.112 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.092 3.552 4.924 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.451 3.477 3.074 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.888 5.019 2.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.186 5.144 3.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.223 6.147 4.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.768 4.653 4.738 1.00 0.00 H new ATOM 186 N ASP A 12 -0.682 3.103 3.904 1.00 0.00 N ATOM 187 CA ASP A 12 -1.859 2.536 4.552 1.00 0.00 C ATOM 188 C ASP A 12 -2.546 1.511 3.651 1.00 0.00 C ATOM 189 O ASP A 12 -3.754 1.293 3.755 1.00 0.00 O ATOM 190 CB ASP A 12 -2.845 3.645 4.926 1.00 0.00 C ATOM 191 CG ASP A 12 -3.392 3.484 6.330 1.00 0.00 C ATOM 192 OD1 ASP A 12 -4.029 2.446 6.603 1.00 0.00 O ATOM 193 OD2 ASP A 12 -3.183 4.397 7.157 1.00 0.00 O ATOM 0 H ASP A 12 -0.866 3.942 3.354 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.530 2.028 5.458 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.349 4.612 4.841 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -3.671 3.647 4.215 1.00 0.00 H new ATOM 198 N CYS A 13 -1.772 0.886 2.767 1.00 0.00 N ATOM 199 CA CYS A 13 -2.305 -0.114 1.850 1.00 0.00 C ATOM 200 C CYS A 13 -1.964 -1.526 2.329 1.00 0.00 C ATOM 201 O CYS A 13 -0.826 -1.974 2.190 1.00 0.00 O ATOM 202 CB CYS A 13 -1.735 0.104 0.446 1.00 0.00 C ATOM 203 SG CYS A 13 -2.511 1.471 -0.475 1.00 0.00 S ATOM 0 H CYS A 13 -0.771 1.056 2.668 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.389 -0.007 1.822 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.665 0.297 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.850 -0.816 -0.127 1.00 0.00 H new ATOM 208 N PRO A 14 -2.942 -2.250 2.906 1.00 0.00 N ATOM 209 CA PRO A 14 -2.733 -3.609 3.407 1.00 0.00 C ATOM 210 C PRO A 14 -2.697 -4.642 2.282 1.00 0.00 C ATOM 211 O PRO A 14 -3.459 -5.609 2.288 1.00 0.00 O ATOM 212 CB PRO A 14 -3.944 -3.856 4.327 1.00 0.00 C ATOM 213 CG PRO A 14 -4.706 -2.569 4.363 1.00 0.00 C ATOM 214 CD PRO A 14 -4.322 -1.812 3.126 1.00 0.00 C ATOM 0 HA PRO A 14 -1.775 -3.707 3.917 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.565 -4.666 3.945 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.621 -4.146 5.327 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.780 -2.754 4.387 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.461 -1.998 5.259 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.966 -2.059 2.282 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.388 -0.734 3.272 1.00 0.00 H new ATOM 222 N ASN A 15 -1.807 -4.433 1.318 1.00 0.00 N ATOM 223 CA ASN A 15 -1.676 -5.348 0.191 1.00 0.00 C ATOM 224 C ASN A 15 -0.232 -5.412 -0.304 1.00 0.00 C ATOM 225 O ASN A 15 0.021 -5.735 -1.464 1.00 0.00 O ATOM 226 CB ASN A 15 -2.600 -4.918 -0.951 1.00 0.00 C ATOM 227 CG ASN A 15 -3.852 -5.771 -1.032 1.00 0.00 C ATOM 228 OD1 ASN A 15 -3.777 -6.996 -1.127 1.00 0.00 O ATOM 229 ND2 ASN A 15 -5.012 -5.125 -0.995 1.00 0.00 N ATOM 0 H ASN A 15 -1.167 -3.639 1.295 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.965 -6.342 0.532 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.883 -3.874 -0.813 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.059 -4.980 -1.895 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.888 -5.646 -1.046 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -5.027 -4.108 -0.916 1.00 0.00 H new ATOM 236 N VAL A 16 0.711 -5.106 0.582 1.00 0.00 N ATOM 237 CA VAL A 16 2.127 -5.133 0.230 1.00 0.00 C ATOM 238 C VAL A 16 2.995 -5.358 1.464 1.00 0.00 C ATOM 239 O VAL A 16 3.270 -4.425 2.219 1.00 0.00 O ATOM 240 CB VAL A 16 2.565 -3.824 -0.457 1.00 0.00 C ATOM 241 CG1 VAL A 16 3.995 -3.936 -0.963 1.00 0.00 C ATOM 242 CG2 VAL A 16 1.619 -3.473 -1.595 1.00 0.00 C ATOM 0 H VAL A 16 0.521 -4.837 1.547 1.00 0.00 H new ATOM 0 HA VAL A 16 2.262 -5.961 -0.466 1.00 0.00 H new ATOM 0 HB VAL A 16 2.525 -3.022 0.280 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.285 -3.002 -1.444 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.663 -4.135 -0.125 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.063 -4.752 -1.683 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.945 -2.546 -2.067 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.623 -4.276 -2.332 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.610 -3.345 -1.203 1.00 0.00 H new ATOM 252 N ILE A 17 3.428 -6.600 1.661 1.00 0.00 N ATOM 253 CA ILE A 17 4.269 -6.941 2.801 1.00 0.00 C ATOM 254 C ILE A 17 5.534 -7.655 2.351 1.00 0.00 C ATOM 255 O ILE A 17 5.478 -8.650 1.628 1.00 0.00 O ATOM 256 CB ILE A 17 3.533 -7.834 3.817 1.00 0.00 C ATOM 257 CG1 ILE A 17 2.062 -7.431 3.920 1.00 0.00 C ATOM 258 CG2 ILE A 17 4.207 -7.750 5.178 1.00 0.00 C ATOM 259 CD1 ILE A 17 1.180 -8.090 2.880 1.00 0.00 C ATOM 0 H ILE A 17 3.210 -7.385 1.047 1.00 0.00 H new ATOM 0 HA ILE A 17 4.527 -5.999 3.285 1.00 0.00 H new ATOM 0 HB ILE A 17 3.580 -8.866 3.470 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.692 -7.687 4.913 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.982 -6.349 3.819 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.676 -8.386 5.887 1.00 0.00 H new ATOM 0 HG22 ILE A 17 5.241 -8.085 5.093 1.00 0.00 H new ATOM 0 HG23 ILE A 17 4.187 -6.719 5.531 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.150 -7.758 3.013 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.524 -7.814 1.883 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.230 -9.173 2.994 1.00 0.00 H new ATOM 271 N SER A 18 6.672 -7.130 2.790 1.00 0.00 N ATOM 272 CA SER A 18 7.983 -7.687 2.453 1.00 0.00 C ATOM 273 C SER A 18 9.071 -6.639 2.669 1.00 0.00 C ATOM 274 O SER A 18 8.778 -5.492 3.005 1.00 0.00 O ATOM 275 CB SER A 18 8.016 -8.175 0.999 1.00 0.00 C ATOM 276 OG SER A 18 9.347 -8.341 0.540 1.00 0.00 O ATOM 0 H SER A 18 6.715 -6.306 3.390 1.00 0.00 H new ATOM 0 HA SER A 18 8.166 -8.539 3.108 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.481 -9.121 0.919 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.496 -7.460 0.362 1.00 0.00 H new ATOM 0 HG SER A 18 9.336 -8.654 -0.389 1.00 0.00 H new ATOM 282 N SER A 19 10.326 -7.033 2.469 1.00 0.00 N ATOM 283 CA SER A 19 11.449 -6.115 2.637 1.00 0.00 C ATOM 284 C SER A 19 11.208 -4.825 1.863 1.00 0.00 C ATOM 285 O SER A 19 10.964 -3.769 2.447 1.00 0.00 O ATOM 286 CB SER A 19 12.748 -6.772 2.167 1.00 0.00 C ATOM 287 OG SER A 19 12.633 -7.235 0.833 1.00 0.00 O ATOM 0 H SER A 19 10.590 -7.978 2.191 1.00 0.00 H new ATOM 0 HA SER A 19 11.538 -5.874 3.696 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.567 -6.056 2.237 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.996 -7.606 2.824 1.00 0.00 H new ATOM 0 HG SER A 19 13.477 -7.649 0.557 1.00 0.00 H new ATOM 293 N ILE A 20 11.270 -4.926 0.543 1.00 0.00 N ATOM 294 CA ILE A 20 11.052 -3.792 -0.325 1.00 0.00 C ATOM 295 C ILE A 20 9.557 -3.487 -0.430 1.00 0.00 C ATOM 296 O ILE A 20 8.757 -4.000 0.351 1.00 0.00 O ATOM 297 CB ILE A 20 11.668 -4.061 -1.723 1.00 0.00 C ATOM 298 CG1 ILE A 20 12.336 -2.793 -2.252 1.00 0.00 C ATOM 299 CG2 ILE A 20 10.632 -4.599 -2.709 1.00 0.00 C ATOM 300 CD1 ILE A 20 12.688 -2.847 -3.726 1.00 0.00 C ATOM 0 H ILE A 20 11.473 -5.796 0.051 1.00 0.00 H new ATOM 0 HA ILE A 20 11.546 -2.918 0.100 1.00 0.00 H new ATOM 0 HB ILE A 20 12.427 -4.836 -1.616 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.672 -1.946 -2.079 1.00 0.00 H new ATOM 0 HG13 ILE A 20 13.245 -2.608 -1.679 1.00 0.00 H new ATOM 0 HG21 ILE A 20 11.106 -4.774 -3.675 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.222 -5.536 -2.331 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.828 -3.872 -2.825 1.00 0.00 H new ATOM 0 HD11 ILE A 20 13.158 -1.909 -4.022 1.00 0.00 H new ATOM 0 HD12 ILE A 20 13.378 -3.671 -3.905 1.00 0.00 H new ATOM 0 HD13 ILE A 20 11.781 -2.999 -4.311 1.00 0.00 H new ATOM 312 N CYS A 21 9.188 -2.657 -1.394 1.00 0.00 N ATOM 313 CA CYS A 21 7.787 -2.294 -1.591 1.00 0.00 C ATOM 314 C CYS A 21 7.326 -2.623 -3.007 1.00 0.00 C ATOM 315 O CYS A 21 6.176 -3.006 -3.222 1.00 0.00 O ATOM 316 CB CYS A 21 7.554 -0.807 -1.299 1.00 0.00 C ATOM 317 SG CYS A 21 8.773 -0.050 -0.173 1.00 0.00 S ATOM 0 H CYS A 21 9.835 -2.222 -2.052 1.00 0.00 H new ATOM 0 HA CYS A 21 7.198 -2.883 -0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.562 -0.260 -2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.559 -0.687 -0.869 1.00 0.00 H new ATOM 322 N ALA A 22 8.226 -2.468 -3.968 1.00 0.00 N ATOM 323 CA ALA A 22 7.911 -2.746 -5.363 1.00 0.00 C ATOM 324 C ALA A 22 8.990 -3.604 -6.015 1.00 0.00 C ATOM 325 O ALA A 22 10.029 -3.876 -5.414 1.00 0.00 O ATOM 326 CB ALA A 22 7.737 -1.445 -6.133 1.00 0.00 C ATOM 0 H ALA A 22 9.182 -2.151 -3.807 1.00 0.00 H new ATOM 0 HA ALA A 22 6.975 -3.304 -5.391 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.502 -1.667 -7.174 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.924 -0.867 -5.693 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.660 -0.867 -6.085 1.00 0.00 H new ATOM 332 N GLY A 23 8.735 -4.024 -7.249 1.00 0.00 N ATOM 333 CA GLY A 23 9.692 -4.846 -7.966 1.00 0.00 C ATOM 334 C GLY A 23 10.810 -4.029 -8.583 1.00 0.00 C ATOM 335 O GLY A 23 11.975 -4.421 -8.530 1.00 0.00 O ATOM 0 H GLY A 23 7.882 -3.810 -7.766 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.118 -5.582 -7.284 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.175 -5.400 -8.750 1.00 0.00 H new ATOM 339 N THR A 24 10.455 -2.890 -9.170 1.00 0.00 N ATOM 340 CA THR A 24 11.438 -2.016 -9.800 1.00 0.00 C ATOM 341 C THR A 24 12.471 -1.542 -8.784 1.00 0.00 C ATOM 342 O THR A 24 12.254 -1.634 -7.576 1.00 0.00 O ATOM 343 CB THR A 24 10.745 -0.812 -10.440 1.00 0.00 C ATOM 344 OG1 THR A 24 10.009 -0.084 -9.474 1.00 0.00 O ATOM 345 CG2 THR A 24 9.792 -1.192 -11.553 1.00 0.00 C ATOM 0 H THR A 24 9.494 -2.551 -9.222 1.00 0.00 H new ATOM 0 HA THR A 24 11.951 -2.585 -10.576 1.00 0.00 H new ATOM 0 HB THR A 24 11.548 -0.208 -10.861 1.00 0.00 H new ATOM 0 HG1 THR A 24 9.050 -0.199 -9.639 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.334 -0.292 -11.963 1.00 0.00 H new ATOM 0 HG22 THR A 24 10.340 -1.712 -12.339 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.015 -1.847 -11.159 1.00 0.00 H new ATOM 353 N ILE A 25 13.595 -1.037 -9.281 1.00 0.00 N ATOM 354 CA ILE A 25 14.662 -0.552 -8.413 1.00 0.00 C ATOM 355 C ILE A 25 15.109 0.850 -8.817 1.00 0.00 C ATOM 356 O ILE A 25 15.432 1.100 -9.978 1.00 0.00 O ATOM 357 CB ILE A 25 15.881 -1.493 -8.438 1.00 0.00 C ATOM 358 CG1 ILE A 25 15.440 -2.940 -8.209 1.00 0.00 C ATOM 359 CG2 ILE A 25 16.897 -1.070 -7.386 1.00 0.00 C ATOM 360 CD1 ILE A 25 14.846 -3.181 -6.839 1.00 0.00 C ATOM 0 H ILE A 25 13.791 -0.953 -10.279 1.00 0.00 H new ATOM 0 HA ILE A 25 14.255 -0.523 -7.402 1.00 0.00 H new ATOM 0 HB ILE A 25 16.353 -1.428 -9.418 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.706 -3.212 -8.967 1.00 0.00 H new ATOM 0 HG13 ILE A 25 16.298 -3.599 -8.345 1.00 0.00 H new ATOM 0 HG21 ILE A 25 17.753 -1.744 -7.415 1.00 0.00 H new ATOM 0 HG22 ILE A 25 17.229 -0.052 -7.590 1.00 0.00 H new ATOM 0 HG23 ILE A 25 16.437 -1.111 -6.399 1.00 0.00 H new ATOM 0 HD11 ILE A 25 14.556 -4.228 -6.747 1.00 0.00 H new ATOM 0 HD12 ILE A 25 15.585 -2.941 -6.075 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.968 -2.548 -6.707 1.00 0.00 H new ATOM 372 N ILE A 26 15.128 1.758 -7.847 1.00 0.00 N ATOM 373 CA ILE A 26 15.539 3.135 -8.094 1.00 0.00 C ATOM 374 C ILE A 26 16.322 3.688 -6.908 1.00 0.00 C ATOM 375 O ILE A 26 17.391 4.276 -7.075 1.00 0.00 O ATOM 376 CB ILE A 26 14.325 4.048 -8.363 1.00 0.00 C ATOM 377 CG1 ILE A 26 13.369 3.386 -9.356 1.00 0.00 C ATOM 378 CG2 ILE A 26 14.786 5.401 -8.884 1.00 0.00 C ATOM 379 CD1 ILE A 26 12.318 2.520 -8.697 1.00 0.00 C ATOM 0 H ILE A 26 14.863 1.565 -6.881 1.00 0.00 H new ATOM 0 HA ILE A 26 16.175 3.123 -8.979 1.00 0.00 H new ATOM 0 HB ILE A 26 13.792 4.203 -7.425 1.00 0.00 H new ATOM 0 HG12 ILE A 26 12.875 4.160 -9.943 1.00 0.00 H new ATOM 0 HG13 ILE A 26 13.946 2.777 -10.052 1.00 0.00 H new ATOM 0 HG21 ILE A 26 13.918 6.034 -9.069 1.00 0.00 H new ATOM 0 HG22 ILE A 26 15.430 5.876 -8.144 1.00 0.00 H new ATOM 0 HG23 ILE A 26 15.340 5.264 -9.813 1.00 0.00 H new ATOM 0 HD11 ILE A 26 11.675 2.083 -9.461 1.00 0.00 H new ATOM 0 HD12 ILE A 26 12.804 1.724 -8.133 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.716 3.128 -8.022 1.00 0.00 H new ATOM 391 N THR A 27 15.784 3.488 -5.711 1.00 0.00 N ATOM 392 CA THR A 27 16.426 3.957 -4.489 1.00 0.00 C ATOM 393 C THR A 27 15.755 3.346 -3.263 1.00 0.00 C ATOM 394 O THR A 27 16.423 2.814 -2.376 1.00 0.00 O ATOM 395 CB THR A 27 16.376 5.484 -4.412 1.00 0.00 C ATOM 396 OG1 THR A 27 16.987 5.946 -3.220 1.00 0.00 O ATOM 397 CG2 THR A 27 14.971 6.042 -4.453 1.00 0.00 C ATOM 0 H THR A 27 14.900 3.002 -5.560 1.00 0.00 H new ATOM 0 HA THR A 27 17.469 3.642 -4.507 1.00 0.00 H new ATOM 0 HB THR A 27 16.913 5.834 -5.294 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.947 6.925 -3.190 1.00 0.00 H new ATOM 0 HG21 THR A 27 15.010 7.130 -4.394 1.00 0.00 H new ATOM 0 HG22 THR A 27 14.489 5.746 -5.385 1.00 0.00 H new ATOM 0 HG23 THR A 27 14.400 5.653 -3.610 1.00 0.00 H new ATOM 405 N ALA A 28 14.428 3.418 -3.227 1.00 0.00 N ATOM 406 CA ALA A 28 13.659 2.867 -2.124 1.00 0.00 C ATOM 407 C ALA A 28 12.681 1.820 -2.635 1.00 0.00 C ATOM 408 O ALA A 28 12.833 0.628 -2.375 1.00 0.00 O ATOM 409 CB ALA A 28 12.922 3.975 -1.384 1.00 0.00 C ATOM 0 H ALA A 28 13.863 3.856 -3.955 1.00 0.00 H new ATOM 0 HA ALA A 28 14.345 2.387 -1.426 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.351 3.545 -0.561 1.00 0.00 H new ATOM 0 HB2 ALA A 28 13.643 4.692 -0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.244 4.482 -2.070 1.00 0.00 H new ATOM 415 N CYS A 29 11.677 2.285 -3.371 1.00 0.00 N ATOM 416 CA CYS A 29 10.664 1.409 -3.936 1.00 0.00 C ATOM 417 C CYS A 29 9.551 2.221 -4.591 1.00 0.00 C ATOM 418 O CYS A 29 8.961 3.100 -3.963 1.00 0.00 O ATOM 419 CB CYS A 29 10.079 0.512 -2.850 1.00 0.00 C ATOM 420 SG CYS A 29 9.651 1.384 -1.310 1.00 0.00 S ATOM 0 H CYS A 29 11.545 3.272 -3.590 1.00 0.00 H new ATOM 0 HA CYS A 29 11.136 0.789 -4.698 1.00 0.00 H new ATOM 0 HB2 CYS A 29 9.185 0.026 -3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 29 10.796 -0.276 -2.620 1.00 0.00 H new ATOM 425 N LYS A 30 9.269 1.923 -5.855 1.00 0.00 N ATOM 426 CA LYS A 30 8.226 2.627 -6.592 1.00 0.00 C ATOM 427 C LYS A 30 6.888 2.545 -5.859 1.00 0.00 C ATOM 428 O LYS A 30 6.029 3.413 -6.015 1.00 0.00 O ATOM 429 CB LYS A 30 8.086 2.048 -8.002 1.00 0.00 C ATOM 430 CG LYS A 30 7.915 3.106 -9.079 1.00 0.00 C ATOM 431 CD LYS A 30 7.826 2.484 -10.463 1.00 0.00 C ATOM 432 CE LYS A 30 9.150 2.578 -11.203 1.00 0.00 C ATOM 433 NZ LYS A 30 9.385 3.942 -11.753 1.00 0.00 N ATOM 0 H LYS A 30 9.748 1.199 -6.390 1.00 0.00 H new ATOM 0 HA LYS A 30 8.515 3.675 -6.665 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.968 1.449 -8.229 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.229 1.375 -8.026 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.013 3.686 -8.881 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.754 3.801 -9.045 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.531 1.438 -10.375 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.049 2.987 -11.040 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.963 2.315 -10.527 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.164 1.852 -12.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.298 3.963 -12.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.623 4.184 -12.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.398 4.632 -10.975 1.00 0.00 H new ATOM 447 N ASN A 31 6.722 1.497 -5.058 1.00 0.00 N ATOM 448 CA ASN A 31 5.493 1.301 -4.298 1.00 0.00 C ATOM 449 C ASN A 31 5.365 2.335 -3.189 1.00 0.00 C ATOM 450 O ASN A 31 6.266 3.143 -2.964 1.00 0.00 O ATOM 451 CB ASN A 31 5.454 -0.109 -3.703 1.00 0.00 C ATOM 452 CG ASN A 31 4.128 -0.803 -3.950 1.00 0.00 C ATOM 453 OD1 ASN A 31 3.192 -0.674 -3.160 1.00 0.00 O ATOM 454 ND2 ASN A 31 4.043 -1.543 -5.048 1.00 0.00 N ATOM 0 H ASN A 31 7.424 0.770 -4.919 1.00 0.00 H new ATOM 0 HA ASN A 31 4.653 1.424 -4.981 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.259 -0.705 -4.134 1.00 0.00 H new ATOM 0 HB3 ASN A 31 5.638 -0.053 -2.630 1.00 0.00 H new ATOM 0 HD21 ASN A 31 3.176 -2.034 -5.266 1.00 0.00 H new ATOM 0 HD22 ASN A 31 4.845 -1.621 -5.674 1.00 0.00 H new ATOM 461 N CYS A 32 4.234 2.297 -2.503 1.00 0.00 N ATOM 462 CA CYS A 32 3.961 3.221 -1.414 1.00 0.00 C ATOM 463 C CYS A 32 4.744 2.835 -0.164 1.00 0.00 C ATOM 464 O CYS A 32 5.390 3.677 0.461 1.00 0.00 O ATOM 465 CB CYS A 32 2.464 3.222 -1.118 1.00 0.00 C ATOM 466 SG CYS A 32 1.552 4.605 -1.883 1.00 0.00 S ATOM 0 H CYS A 32 3.484 1.630 -2.684 1.00 0.00 H new ATOM 0 HA CYS A 32 4.276 4.221 -1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.035 2.282 -1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.318 3.258 -0.038 1.00 0.00 H new ATOM 471 N ALA A 33 4.681 1.557 0.195 1.00 0.00 N ATOM 472 CA ALA A 33 5.384 1.056 1.370 1.00 0.00 C ATOM 473 C ALA A 33 5.443 -0.468 1.363 1.00 0.00 C ATOM 474 O ALA A 33 4.487 -1.094 0.859 1.00 0.00 O ATOM 475 CB ALA A 33 4.712 1.554 2.640 1.00 0.00 C ATOM 476 OXT ALA A 33 6.444 -1.023 1.863 1.00 0.00 O ATOM 0 H ALA A 33 4.150 0.849 -0.312 1.00 0.00 H new ATOM 0 HA ALA A 33 6.406 1.435 1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 33 5.248 1.172 3.509 1.00 0.00 H new ATOM 0 HB2 ALA A 33 4.726 2.644 2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.680 1.204 2.667 1.00 0.00 H new TER 482 ALA A 33