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 116:sc= 0.295 USER MOD Set 1.2: A 19 SER OG : rot 180:sc= 0.00503 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -138:sc= 1.21 (180deg=-0.392) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0709 X(o=-0.071,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.148 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.282 K(o=0.28,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.442 13.996 -2.568 1.00 0.00 N ATOM 2 CA ALA A 1 -17.504 13.938 -3.605 1.00 0.00 C ATOM 3 C ALA A 1 -17.118 12.984 -4.730 1.00 0.00 C ATOM 4 O ALA A 1 -17.852 12.046 -5.040 1.00 0.00 O ATOM 5 CB ALA A 1 -17.773 15.329 -4.161 1.00 0.00 C ATOM 0 H1 ALA A 1 -16.729 14.652 -1.814 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.297 13.048 -2.166 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.555 14.329 -2.997 1.00 0.00 H new ATOM 0 HA ALA A 1 -18.415 13.561 -3.139 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -18.553 15.273 -4.920 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -18.098 15.987 -3.355 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.861 15.725 -4.607 1.00 0.00 H new ATOM 13 N ASP A 2 -15.962 13.231 -5.337 1.00 0.00 N ATOM 14 CA ASP A 2 -15.478 12.393 -6.429 1.00 0.00 C ATOM 15 C ASP A 2 -14.490 11.350 -5.916 1.00 0.00 C ATOM 16 O ASP A 2 -14.326 11.180 -4.707 1.00 0.00 O ATOM 17 CB ASP A 2 -14.817 13.258 -7.505 1.00 0.00 C ATOM 18 CG ASP A 2 -13.588 13.983 -6.990 1.00 0.00 C ATOM 19 OD1 ASP A 2 -13.749 15.028 -6.326 1.00 0.00 O ATOM 20 OD2 ASP A 2 -12.464 13.505 -7.253 1.00 0.00 O ATOM 0 H ASP A 2 -15.343 14.004 -5.092 1.00 0.00 H new ATOM 0 HA ASP A 2 -16.331 11.873 -6.865 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.537 12.630 -8.351 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -15.538 13.988 -7.874 1.00 0.00 H new ATOM 25 N ARG A 3 -13.834 10.654 -6.839 1.00 0.00 N ATOM 26 CA ARG A 3 -12.862 9.628 -6.480 1.00 0.00 C ATOM 27 C ARG A 3 -13.541 8.460 -5.770 1.00 0.00 C ATOM 28 O ARG A 3 -13.960 8.579 -4.618 1.00 0.00 O ATOM 29 CB ARG A 3 -11.768 10.221 -5.586 1.00 0.00 C ATOM 30 CG ARG A 3 -10.367 10.065 -6.157 1.00 0.00 C ATOM 31 CD ARG A 3 -9.457 9.297 -5.210 1.00 0.00 C ATOM 32 NE ARG A 3 -8.119 9.881 -5.141 1.00 0.00 N ATOM 33 CZ ARG A 3 -7.234 9.824 -6.133 1.00 0.00 C ATOM 34 NH1 ARG A 3 -7.539 9.209 -7.270 1.00 0.00 N ATOM 35 NH2 ARG A 3 -6.040 10.383 -5.988 1.00 0.00 N ATOM 0 H ARG A 3 -13.958 10.782 -7.843 1.00 0.00 H new ATOM 0 HA ARG A 3 -12.407 9.256 -7.398 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -11.972 11.280 -5.430 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -11.809 9.741 -4.608 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -10.419 9.545 -7.113 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.942 11.049 -6.352 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.899 9.284 -4.214 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.383 8.260 -5.539 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.848 10.360 -4.282 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.456 8.777 -7.386 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.856 9.169 -8.027 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.801 10.856 -5.117 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.361 10.340 -6.748 1.00 0.00 H new ATOM 49 N GLY A 4 -13.644 7.331 -6.465 1.00 0.00 N ATOM 50 CA GLY A 4 -14.272 6.157 -5.887 1.00 0.00 C ATOM 51 C GLY A 4 -13.336 4.965 -5.837 1.00 0.00 C ATOM 52 O GLY A 4 -13.223 4.298 -4.809 1.00 0.00 O ATOM 0 H GLY A 4 -13.303 7.209 -7.419 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.613 6.390 -4.878 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.156 5.897 -6.470 1.00 0.00 H new ATOM 56 N TRP A 5 -12.663 4.698 -6.952 1.00 0.00 N ATOM 57 CA TRP A 5 -11.731 3.579 -7.033 1.00 0.00 C ATOM 58 C TRP A 5 -10.327 4.010 -6.622 1.00 0.00 C ATOM 59 O TRP A 5 -9.766 4.950 -7.186 1.00 0.00 O ATOM 60 CB TRP A 5 -11.708 3.010 -8.453 1.00 0.00 C ATOM 61 CG TRP A 5 -11.338 1.559 -8.508 1.00 0.00 C ATOM 62 CD1 TRP A 5 -10.394 0.925 -7.752 1.00 0.00 C ATOM 63 CD2 TRP A 5 -11.905 0.561 -9.364 1.00 0.00 C ATOM 64 NE1 TRP A 5 -10.338 -0.406 -8.086 1.00 0.00 N ATOM 65 CE2 TRP A 5 -11.256 -0.654 -9.074 1.00 0.00 C ATOM 66 CE3 TRP A 5 -12.897 0.577 -10.349 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -11.568 -1.841 -9.732 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -13.205 -0.602 -11.001 1.00 0.00 C ATOM 69 CH2 TRP A 5 -12.544 -1.796 -10.690 1.00 0.00 C ATOM 0 H TRP A 5 -12.746 5.241 -7.811 1.00 0.00 H new ATOM 0 HA TRP A 5 -12.070 2.805 -6.344 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -12.690 3.144 -8.906 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -11.000 3.581 -9.053 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -9.781 1.401 -7.001 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -9.715 -1.097 -7.668 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -13.413 1.493 -10.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.058 -2.763 -9.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -13.969 -0.602 -11.764 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -12.810 -2.700 -11.217 1.00 0.00 H new ATOM 80 N ILE A 6 -9.765 3.317 -5.637 1.00 0.00 N ATOM 81 CA ILE A 6 -8.427 3.628 -5.151 1.00 0.00 C ATOM 82 C ILE A 6 -7.474 2.461 -5.379 1.00 0.00 C ATOM 83 O ILE A 6 -7.893 1.304 -5.428 1.00 0.00 O ATOM 84 CB ILE A 6 -8.441 3.977 -3.649 1.00 0.00 C ATOM 85 CG1 ILE A 6 -9.229 2.926 -2.867 1.00 0.00 C ATOM 86 CG2 ILE A 6 -9.034 5.362 -3.434 1.00 0.00 C ATOM 87 CD1 ILE A 6 -9.263 3.180 -1.376 1.00 0.00 C ATOM 0 H ILE A 6 -10.216 2.536 -5.160 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.080 4.494 -5.715 1.00 0.00 H new ATOM 0 HB ILE A 6 -7.415 3.981 -3.281 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.251 2.894 -3.245 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.791 1.945 -3.050 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.038 5.595 -2.369 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.434 6.101 -3.965 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.056 5.383 -3.813 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.839 2.395 -0.886 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.246 3.182 -0.984 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.729 4.146 -1.182 1.00 0.00 H new ATOM 99 N LYS A 7 -6.189 2.771 -5.521 1.00 0.00 N ATOM 100 CA LYS A 7 -5.176 1.744 -5.746 1.00 0.00 C ATOM 101 C LYS A 7 -3.847 2.138 -5.108 1.00 0.00 C ATOM 102 O LYS A 7 -3.048 2.858 -5.709 1.00 0.00 O ATOM 103 CB LYS A 7 -4.985 1.506 -7.245 1.00 0.00 C ATOM 104 CG LYS A 7 -4.927 2.787 -8.064 1.00 0.00 C ATOM 105 CD LYS A 7 -6.145 2.931 -8.964 1.00 0.00 C ATOM 106 CE LYS A 7 -6.649 4.365 -8.994 1.00 0.00 C ATOM 107 NZ LYS A 7 -8.128 4.431 -9.164 1.00 0.00 N ATOM 0 H LYS A 7 -5.824 3.723 -5.484 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.522 0.822 -5.279 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.064 0.944 -7.400 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.803 0.886 -7.613 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.865 3.645 -7.395 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.022 2.790 -8.672 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.891 2.612 -9.975 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.939 2.272 -8.612 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.367 4.868 -8.069 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.166 4.903 -9.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.367 5.187 -9.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.477 3.521 -9.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.574 4.631 -8.246 1.00 0.00 H new HETATM 121 N DBB A 8 -3.616 1.659 -3.891 1.00 0.00 N HETATM 122 CA DBB A 8 -2.382 1.958 -3.173 1.00 0.00 C HETATM 123 C DBB A 8 -2.347 3.421 -2.733 1.00 0.00 C HETATM 124 O DBB A 8 -1.676 4.245 -3.353 1.00 0.00 O HETATM 125 CB DBB A 8 -2.238 1.031 -1.966 1.00 0.00 C HETATM 126 CG DBB A 8 -2.105 -0.430 -2.351 1.00 0.00 C HETATM 0 HG3 DBB A 8 -2.991 -0.743 -2.904 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -1.222 -0.563 -2.976 1.00 0.00 H new HETATM 0 HG1 DBB A 8 -2.006 -1.036 -1.450 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -3.105 1.152 -1.317 1.00 0.00 H new HETATM 0 HA DBB A 8 -1.542 1.790 -3.847 1.00 0.00 H new ATOM 133 N LEU A 9 -3.075 3.739 -1.667 1.00 0.00 N ATOM 134 CA LEU A 9 -3.122 5.110 -1.161 1.00 0.00 C ATOM 135 C LEU A 9 -1.734 5.582 -0.754 1.00 0.00 C ATOM 136 O LEU A 9 -1.346 6.719 -1.024 1.00 0.00 O ATOM 137 CB LEU A 9 -4.072 5.235 0.039 1.00 0.00 C ATOM 138 CG LEU A 9 -5.299 4.312 0.040 1.00 0.00 C ATOM 139 CD1 LEU A 9 -5.828 4.093 -1.370 1.00 0.00 C ATOM 140 CD2 LEU A 9 -4.962 2.983 0.709 1.00 0.00 C ATOM 0 H LEU A 9 -3.638 3.072 -1.139 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.497 5.738 -1.969 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.501 5.044 0.948 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.421 6.266 0.092 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.088 4.798 0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.696 3.435 -1.335 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.116 5.051 -1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.051 3.636 -1.983 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.841 2.339 0.702 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.152 2.497 0.165 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.651 3.162 1.738 1.00 0.00 H new HETATM 152 N DBB A 10 -0.997 4.702 -0.093 1.00 0.00 N HETATM 153 CA DBB A 10 0.347 5.020 0.367 1.00 0.00 C HETATM 154 C DBB A 10 0.835 3.977 1.366 1.00 0.00 C HETATM 155 O DBB A 10 0.834 2.779 1.082 1.00 0.00 O HETATM 156 CB DBB A 10 1.308 5.126 -0.821 1.00 0.00 C HETATM 157 CG DBB A 10 2.671 5.669 -0.435 1.00 0.00 C HETATM 0 HG3 DBB A 10 2.558 6.667 -0.011 1.00 0.00 H new HETATM 0 HG2 DBB A 10 3.129 5.011 0.303 1.00 0.00 H new HETATM 0 HG1 DBB A 10 3.306 5.720 -1.319 1.00 0.00 H new HETATM 0 HB2 DBB A 10 0.868 5.772 -1.581 1.00 0.00 H new HETATM 0 HA DBB A 10 0.319 5.985 0.872 1.00 0.00 H new HETATM 0 H DBB A 10 -1.473 3.872 0.259 1.00 0.00 H new ATOM 164 N LYS A 11 1.240 4.442 2.542 1.00 0.00 N ATOM 165 CA LYS A 11 1.725 3.554 3.592 1.00 0.00 C ATOM 166 C LYS A 11 0.589 2.710 4.165 1.00 0.00 C ATOM 167 O LYS A 11 0.823 1.644 4.736 1.00 0.00 O ATOM 168 CB LYS A 11 2.386 4.365 4.708 1.00 0.00 C ATOM 169 CG LYS A 11 3.325 5.448 4.199 1.00 0.00 C ATOM 170 CD LYS A 11 2.833 6.838 4.572 1.00 0.00 C ATOM 171 CE LYS A 11 3.585 7.391 5.773 1.00 0.00 C ATOM 172 NZ LYS A 11 3.694 8.875 5.723 1.00 0.00 N ATOM 0 H LYS A 11 1.242 5.431 2.793 1.00 0.00 H new ATOM 0 HA LYS A 11 2.463 2.883 3.152 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.610 4.826 5.319 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.943 3.689 5.357 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.321 5.291 4.613 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.415 5.372 3.115 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.958 7.509 3.722 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.767 6.800 4.795 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.074 7.095 6.689 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.583 6.954 5.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.213 9.213 6.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.204 9.157 4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.742 9.293 5.714 1.00 0.00 H new ATOM 186 N ASP A 12 -0.642 3.190 4.007 1.00 0.00 N ATOM 187 CA ASP A 12 -1.811 2.475 4.508 1.00 0.00 C ATOM 188 C ASP A 12 -2.447 1.629 3.407 1.00 0.00 C ATOM 189 O ASP A 12 -3.647 1.356 3.438 1.00 0.00 O ATOM 190 CB ASP A 12 -2.836 3.462 5.066 1.00 0.00 C ATOM 191 CG ASP A 12 -3.275 4.482 4.034 1.00 0.00 C ATOM 192 OD1 ASP A 12 -2.567 5.497 3.864 1.00 0.00 O ATOM 193 OD2 ASP A 12 -4.327 4.268 3.396 1.00 0.00 O ATOM 0 H ASP A 12 -0.855 4.070 3.537 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.484 1.810 5.307 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.707 2.914 5.425 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.409 3.979 5.925 1.00 0.00 H new ATOM 198 N CYS A 13 -1.637 1.218 2.436 1.00 0.00 N ATOM 199 CA CYS A 13 -2.120 0.404 1.328 1.00 0.00 C ATOM 200 C CYS A 13 -2.751 -0.892 1.840 1.00 0.00 C ATOM 201 O CYS A 13 -2.264 -1.484 2.803 1.00 0.00 O ATOM 202 CB CYS A 13 -0.969 0.087 0.371 1.00 0.00 C ATOM 203 SG CYS A 13 -0.746 1.316 -0.958 1.00 0.00 S ATOM 0 H CYS A 13 -0.641 1.436 2.395 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.884 0.968 0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.044 0.015 0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.143 -0.891 -0.078 1.00 0.00 H new ATOM 208 N PRO A 14 -3.851 -1.351 1.210 1.00 0.00 N ATOM 209 CA PRO A 14 -4.548 -2.573 1.614 1.00 0.00 C ATOM 210 C PRO A 14 -3.873 -3.841 1.088 1.00 0.00 C ATOM 211 O PRO A 14 -4.536 -4.723 0.541 1.00 0.00 O ATOM 212 CB PRO A 14 -5.949 -2.418 0.995 1.00 0.00 C ATOM 213 CG PRO A 14 -5.955 -1.093 0.297 1.00 0.00 C ATOM 214 CD PRO A 14 -4.518 -0.722 0.069 1.00 0.00 C ATOM 0 HA PRO A 14 -4.556 -2.686 2.698 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.157 -3.227 0.295 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.720 -2.456 1.764 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.494 -1.156 -0.648 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.459 -0.339 0.902 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.145 -1.103 -0.882 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.373 0.358 0.058 1.00 0.00 H new ATOM 222 N ASN A 15 -2.558 -3.932 1.260 1.00 0.00 N ATOM 223 CA ASN A 15 -1.808 -5.094 0.808 1.00 0.00 C ATOM 224 C ASN A 15 -1.869 -5.231 -0.708 1.00 0.00 C ATOM 225 O ASN A 15 -2.927 -5.072 -1.317 1.00 0.00 O ATOM 226 CB ASN A 15 -2.349 -6.365 1.462 1.00 0.00 C ATOM 227 CG ASN A 15 -1.284 -7.120 2.233 1.00 0.00 C ATOM 228 OD1 ASN A 15 -1.470 -7.458 3.402 1.00 0.00 O ATOM 229 ND2 ASN A 15 -0.159 -7.386 1.581 1.00 0.00 N ATOM 0 H ASN A 15 -1.991 -3.213 1.710 1.00 0.00 H new ATOM 0 HA ASN A 15 -0.768 -4.953 1.101 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.165 -6.104 2.136 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.767 -7.016 0.694 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.595 -7.890 2.049 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -0.048 -7.087 0.612 1.00 0.00 H new ATOM 236 N VAL A 16 -0.725 -5.533 -1.305 1.00 0.00 N ATOM 237 CA VAL A 16 -0.635 -5.702 -2.749 1.00 0.00 C ATOM 238 C VAL A 16 0.797 -6.021 -3.170 1.00 0.00 C ATOM 239 O VAL A 16 1.532 -5.147 -3.628 1.00 0.00 O ATOM 240 CB VAL A 16 -1.124 -4.440 -3.489 1.00 0.00 C ATOM 241 CG1 VAL A 16 -0.381 -3.210 -2.992 1.00 0.00 C ATOM 242 CG2 VAL A 16 -0.973 -4.599 -4.997 1.00 0.00 C ATOM 0 H VAL A 16 0.157 -5.667 -0.810 1.00 0.00 H new ATOM 0 HA VAL A 16 -1.280 -6.538 -3.021 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.184 -4.307 -3.275 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.739 -2.329 -3.525 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.558 -3.085 -1.924 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.687 -3.333 -3.171 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.325 -3.696 -5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.076 -4.763 -5.242 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -1.562 -5.452 -5.334 1.00 0.00 H new ATOM 252 N ILE A 17 1.188 -7.282 -3.006 1.00 0.00 N ATOM 253 CA ILE A 17 2.533 -7.717 -3.366 1.00 0.00 C ATOM 254 C ILE A 17 2.515 -9.086 -4.046 1.00 0.00 C ATOM 255 O ILE A 17 3.555 -9.729 -4.189 1.00 0.00 O ATOM 256 CB ILE A 17 3.451 -7.785 -2.130 1.00 0.00 C ATOM 257 CG1 ILE A 17 3.311 -6.513 -1.292 1.00 0.00 C ATOM 258 CG2 ILE A 17 4.897 -7.989 -2.555 1.00 0.00 C ATOM 259 CD1 ILE A 17 3.939 -6.623 0.083 1.00 0.00 C ATOM 0 H ILE A 17 0.593 -8.019 -2.627 1.00 0.00 H new ATOM 0 HA ILE A 17 2.924 -6.976 -4.064 1.00 0.00 H new ATOM 0 HB ILE A 17 3.149 -8.635 -1.518 1.00 0.00 H new ATOM 0 HG12 ILE A 17 3.771 -5.682 -1.827 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.253 -6.275 -1.182 1.00 0.00 H new ATOM 0 HG21 ILE A 17 5.533 -8.035 -1.671 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.984 -8.921 -3.114 1.00 0.00 H new ATOM 0 HG23 ILE A 17 5.212 -7.157 -3.186 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.802 -5.685 0.622 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.463 -7.432 0.637 1.00 0.00 H new ATOM 0 HD13 ILE A 17 5.004 -6.831 -0.019 1.00 0.00 H new ATOM 271 N SER A 18 1.332 -9.526 -4.468 1.00 0.00 N ATOM 272 CA SER A 18 1.191 -10.815 -5.135 1.00 0.00 C ATOM 273 C SER A 18 1.050 -10.627 -6.642 1.00 0.00 C ATOM 274 O SER A 18 1.999 -10.845 -7.396 1.00 0.00 O ATOM 275 CB SER A 18 -0.022 -11.568 -4.584 1.00 0.00 C ATOM 276 OG SER A 18 -1.217 -10.836 -4.796 1.00 0.00 O ATOM 0 H SER A 18 0.459 -9.009 -4.360 1.00 0.00 H new ATOM 0 HA SER A 18 2.089 -11.402 -4.941 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.099 -12.543 -5.066 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.112 -11.750 -3.518 1.00 0.00 H new ATOM 0 HG SER A 18 -1.804 -11.336 -5.400 1.00 0.00 H new ATOM 282 N SER A 19 -0.137 -10.214 -7.073 1.00 0.00 N ATOM 283 CA SER A 19 -0.400 -9.985 -8.488 1.00 0.00 C ATOM 284 C SER A 19 0.064 -8.593 -8.905 1.00 0.00 C ATOM 285 O SER A 19 0.387 -8.357 -10.069 1.00 0.00 O ATOM 286 CB SER A 19 -1.891 -10.150 -8.787 1.00 0.00 C ATOM 287 OG SER A 19 -2.524 -10.948 -7.801 1.00 0.00 O ATOM 0 H SER A 19 -0.933 -10.031 -6.462 1.00 0.00 H new ATOM 0 HA SER A 19 0.160 -10.724 -9.061 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.368 -9.171 -8.827 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.020 -10.608 -9.768 1.00 0.00 H new ATOM 0 HG SER A 19 -3.476 -11.037 -8.014 1.00 0.00 H new ATOM 293 N ILE A 20 0.099 -7.675 -7.942 1.00 0.00 N ATOM 294 CA ILE A 20 0.524 -6.308 -8.201 1.00 0.00 C ATOM 295 C ILE A 20 -0.423 -5.613 -9.178 1.00 0.00 C ATOM 296 O ILE A 20 -0.872 -6.209 -10.157 1.00 0.00 O ATOM 297 CB ILE A 20 1.980 -6.266 -8.736 1.00 0.00 C ATOM 298 CG1 ILE A 20 2.827 -5.326 -7.875 1.00 0.00 C ATOM 299 CG2 ILE A 20 2.028 -5.843 -10.201 1.00 0.00 C ATOM 300 CD1 ILE A 20 4.224 -5.097 -8.413 1.00 0.00 C ATOM 0 H ILE A 20 -0.163 -7.857 -6.973 1.00 0.00 H new ATOM 0 HA ILE A 20 0.493 -5.770 -7.253 1.00 0.00 H new ATOM 0 HB ILE A 20 2.392 -7.273 -8.674 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.318 -4.366 -7.793 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.898 -5.736 -6.868 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.064 -5.825 -10.541 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.461 -6.553 -10.803 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.594 -4.849 -10.307 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.763 -4.421 -7.750 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.753 -6.048 -8.469 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.163 -4.657 -9.408 1.00 0.00 H new ATOM 312 N CYS A 21 -0.719 -4.347 -8.901 1.00 0.00 N ATOM 313 CA CYS A 21 -1.610 -3.564 -9.748 1.00 0.00 C ATOM 314 C CYS A 21 -1.115 -3.539 -11.188 1.00 0.00 C ATOM 315 O CYS A 21 -1.886 -3.722 -12.129 1.00 0.00 O ATOM 316 CB CYS A 21 -1.726 -2.136 -9.212 1.00 0.00 C ATOM 317 SG CYS A 21 -2.094 -2.036 -7.431 1.00 0.00 S ATOM 0 H CYS A 21 -0.353 -3.841 -8.094 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.593 -4.035 -9.732 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.793 -1.609 -9.409 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.509 -1.615 -9.763 1.00 0.00 H new ATOM 322 N ALA A 22 0.180 -3.312 -11.345 1.00 0.00 N ATOM 323 CA ALA A 22 0.796 -3.260 -12.663 1.00 0.00 C ATOM 324 C ALA A 22 0.763 -4.626 -13.338 1.00 0.00 C ATOM 325 O ALA A 22 0.050 -5.528 -12.900 1.00 0.00 O ATOM 326 CB ALA A 22 2.228 -2.752 -12.553 1.00 0.00 C ATOM 0 H ALA A 22 0.828 -3.160 -10.572 1.00 0.00 H new ATOM 0 HA ALA A 22 0.224 -2.568 -13.281 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.679 -2.717 -13.545 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.227 -1.752 -12.120 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.804 -3.423 -11.916 1.00 0.00 H new ATOM 332 N GLY A 23 1.537 -4.768 -14.406 1.00 0.00 N ATOM 333 CA GLY A 23 1.579 -6.025 -15.126 1.00 0.00 C ATOM 334 C GLY A 23 2.889 -6.761 -14.933 1.00 0.00 C ATOM 335 O GLY A 23 3.460 -7.288 -15.888 1.00 0.00 O ATOM 0 H GLY A 23 2.136 -4.035 -14.786 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.757 -6.659 -14.792 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.425 -5.837 -16.188 1.00 0.00 H new ATOM 339 N THR A 24 3.366 -6.800 -13.694 1.00 0.00 N ATOM 340 CA THR A 24 4.617 -7.478 -13.377 1.00 0.00 C ATOM 341 C THR A 24 5.768 -6.914 -14.206 1.00 0.00 C ATOM 342 O THR A 24 6.044 -7.393 -15.307 1.00 0.00 O ATOM 343 CB THR A 24 4.483 -8.981 -13.625 1.00 0.00 C ATOM 344 OG1 THR A 24 3.166 -9.421 -13.343 1.00 0.00 O ATOM 345 CG2 THR A 24 5.434 -9.813 -12.791 1.00 0.00 C ATOM 0 H THR A 24 2.905 -6.370 -12.892 1.00 0.00 H new ATOM 0 HA THR A 24 4.836 -7.309 -12.323 1.00 0.00 H new ATOM 0 HB THR A 24 4.730 -9.123 -14.677 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.100 -10.385 -13.509 1.00 0.00 H new ATOM 0 HG21 THR A 24 5.286 -10.869 -13.016 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.462 -9.533 -13.023 1.00 0.00 H new ATOM 0 HG23 THR A 24 5.240 -9.637 -11.733 1.00 0.00 H new ATOM 353 N ILE A 25 6.434 -5.896 -13.673 1.00 0.00 N ATOM 354 CA ILE A 25 7.553 -5.269 -14.366 1.00 0.00 C ATOM 355 C ILE A 25 8.739 -5.072 -13.428 1.00 0.00 C ATOM 356 O ILE A 25 9.787 -5.694 -13.599 1.00 0.00 O ATOM 357 CB ILE A 25 7.152 -3.908 -14.964 1.00 0.00 C ATOM 358 CG1 ILE A 25 5.856 -4.039 -15.764 1.00 0.00 C ATOM 359 CG2 ILE A 25 8.269 -3.365 -15.843 1.00 0.00 C ATOM 360 CD1 ILE A 25 5.972 -4.970 -16.952 1.00 0.00 C ATOM 0 H ILE A 25 6.219 -5.487 -12.764 1.00 0.00 H new ATOM 0 HA ILE A 25 7.841 -5.941 -15.175 1.00 0.00 H new ATOM 0 HB ILE A 25 6.984 -3.206 -14.147 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.066 -4.400 -15.105 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.553 -3.052 -16.114 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.970 -2.403 -16.258 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.172 -3.238 -15.246 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.466 -4.065 -16.655 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.016 -5.015 -17.473 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.739 -4.599 -17.632 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.245 -5.967 -16.607 1.00 0.00 H new ATOM 372 N ILE A 26 8.566 -4.201 -12.440 1.00 0.00 N ATOM 373 CA ILE A 26 9.624 -3.921 -11.476 1.00 0.00 C ATOM 374 C ILE A 26 9.045 -3.604 -10.099 1.00 0.00 C ATOM 375 O ILE A 26 9.089 -4.435 -9.192 1.00 0.00 O ATOM 376 CB ILE A 26 10.524 -2.750 -11.932 1.00 0.00 C ATOM 377 CG1 ILE A 26 9.750 -1.776 -12.826 1.00 0.00 C ATOM 378 CG2 ILE A 26 11.749 -3.281 -12.662 1.00 0.00 C ATOM 379 CD1 ILE A 26 10.093 -0.323 -12.574 1.00 0.00 C ATOM 0 H ILE A 26 7.704 -3.677 -12.286 1.00 0.00 H new ATOM 0 HA ILE A 26 10.233 -4.823 -11.413 1.00 0.00 H new ATOM 0 HB ILE A 26 10.850 -2.207 -11.045 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.954 -2.013 -13.870 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.681 -1.922 -12.669 1.00 0.00 H new ATOM 0 HG21 ILE A 26 12.375 -2.446 -12.978 1.00 0.00 H new ATOM 0 HG22 ILE A 26 12.318 -3.929 -11.995 1.00 0.00 H new ATOM 0 HG23 ILE A 26 11.433 -3.849 -13.537 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.508 0.310 -13.242 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.863 -0.069 -11.539 1.00 0.00 H new ATOM 0 HD13 ILE A 26 11.155 -0.162 -12.760 1.00 0.00 H new ATOM 391 N THR A 27 8.507 -2.398 -9.947 1.00 0.00 N ATOM 392 CA THR A 27 7.925 -1.977 -8.679 1.00 0.00 C ATOM 393 C THR A 27 6.953 -0.824 -8.880 1.00 0.00 C ATOM 394 O THR A 27 7.359 0.336 -8.943 1.00 0.00 O ATOM 395 CB THR A 27 9.012 -1.539 -7.707 1.00 0.00 C ATOM 396 OG1 THR A 27 10.302 -1.763 -8.251 1.00 0.00 O ATOM 397 CG2 THR A 27 8.943 -2.245 -6.371 1.00 0.00 C ATOM 0 H THR A 27 8.462 -1.696 -10.686 1.00 0.00 H new ATOM 0 HA THR A 27 7.389 -2.832 -8.268 1.00 0.00 H new ATOM 0 HB THR A 27 8.837 -0.475 -7.545 1.00 0.00 H new ATOM 0 HG1 THR A 27 10.983 -1.472 -7.609 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.746 -1.885 -5.728 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.981 -2.040 -5.900 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.052 -3.319 -6.521 1.00 0.00 H new ATOM 405 N ALA A 28 5.675 -1.142 -8.979 1.00 0.00 N ATOM 406 CA ALA A 28 4.659 -0.123 -9.170 1.00 0.00 C ATOM 407 C ALA A 28 3.624 -0.148 -8.051 1.00 0.00 C ATOM 408 O ALA A 28 3.186 0.898 -7.572 1.00 0.00 O ATOM 409 CB ALA A 28 4.009 -0.304 -10.523 1.00 0.00 C ATOM 0 H ALA A 28 5.316 -2.096 -8.930 1.00 0.00 H new ATOM 0 HA ALA A 28 5.137 0.856 -9.136 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.246 0.462 -10.666 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.764 -0.214 -11.304 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.548 -1.290 -10.576 1.00 0.00 H new ATOM 415 N CYS A 29 3.237 -1.349 -7.636 1.00 0.00 N ATOM 416 CA CYS A 29 2.255 -1.509 -6.568 1.00 0.00 C ATOM 417 C CYS A 29 2.759 -2.469 -5.492 1.00 0.00 C ATOM 418 O CYS A 29 1.986 -2.936 -4.657 1.00 0.00 O ATOM 419 CB CYS A 29 0.928 -2.015 -7.138 1.00 0.00 C ATOM 420 SG CYS A 29 -0.517 -1.008 -6.670 1.00 0.00 S ATOM 0 H CYS A 29 3.587 -2.226 -8.022 1.00 0.00 H new ATOM 0 HA CYS A 29 2.099 -0.533 -6.109 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.000 -2.044 -8.225 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.768 -3.039 -6.801 1.00 0.00 H new ATOM 425 N LYS A 30 4.058 -2.757 -5.512 1.00 0.00 N ATOM 426 CA LYS A 30 4.656 -3.660 -4.535 1.00 0.00 C ATOM 427 C LYS A 30 4.874 -2.950 -3.202 1.00 0.00 C ATOM 428 O LYS A 30 4.842 -3.574 -2.142 1.00 0.00 O ATOM 429 CB LYS A 30 5.983 -4.208 -5.059 1.00 0.00 C ATOM 430 CG LYS A 30 6.182 -5.690 -4.785 1.00 0.00 C ATOM 431 CD LYS A 30 7.270 -6.279 -5.667 1.00 0.00 C ATOM 432 CE LYS A 30 7.157 -7.793 -5.755 1.00 0.00 C ATOM 433 NZ LYS A 30 7.825 -8.466 -4.606 1.00 0.00 N ATOM 0 H LYS A 30 4.715 -2.378 -6.194 1.00 0.00 H new ATOM 0 HA LYS A 30 3.968 -4.490 -4.376 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.038 -4.035 -6.134 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.802 -3.650 -4.604 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.444 -5.835 -3.737 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.246 -6.222 -4.956 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.202 -5.849 -6.666 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.248 -6.009 -5.270 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.105 -8.078 -5.782 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.604 -8.137 -6.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.726 -9.497 -4.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.834 -8.214 -4.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.382 -8.157 -3.717 1.00 0.00 H new ATOM 447 N ASN A 31 5.095 -1.642 -3.267 1.00 0.00 N ATOM 448 CA ASN A 31 5.317 -0.843 -2.068 1.00 0.00 C ATOM 449 C ASN A 31 4.742 0.558 -2.237 1.00 0.00 C ATOM 450 O ASN A 31 4.254 0.916 -3.310 1.00 0.00 O ATOM 451 CB ASN A 31 6.812 -0.759 -1.754 1.00 0.00 C ATOM 452 CG ASN A 31 7.085 -0.648 -0.267 1.00 0.00 C ATOM 453 OD1 ASN A 31 7.039 0.439 0.306 1.00 0.00 O ATOM 454 ND2 ASN A 31 7.373 -1.780 0.366 1.00 0.00 N ATOM 0 H ASN A 31 5.125 -1.112 -4.138 1.00 0.00 H new ATOM 0 HA ASN A 31 4.806 -1.329 -1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 31 7.313 -1.643 -2.148 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.240 0.104 -2.265 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.567 -1.769 1.367 1.00 0.00 H new ATOM 0 HD22 ASN A 31 7.400 -2.660 -0.149 1.00 0.00 H new ATOM 461 N CYS A 32 4.802 1.350 -1.171 1.00 0.00 N ATOM 462 CA CYS A 32 4.287 2.713 -1.204 1.00 0.00 C ATOM 463 C CYS A 32 5.209 3.662 -0.445 1.00 0.00 C ATOM 464 O CYS A 32 5.780 4.585 -1.025 1.00 0.00 O ATOM 465 CB CYS A 32 2.877 2.759 -0.610 1.00 0.00 C ATOM 466 SG CYS A 32 1.640 3.553 -1.691 1.00 0.00 S ATOM 0 H CYS A 32 5.202 1.071 -0.275 1.00 0.00 H new ATOM 0 HA CYS A 32 4.245 3.037 -2.244 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.553 1.742 -0.391 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.911 3.294 0.339 1.00 0.00 H new ATOM 471 N ALA A 33 5.351 3.428 0.857 1.00 0.00 N ATOM 472 CA ALA A 33 6.205 4.262 1.697 1.00 0.00 C ATOM 473 C ALA A 33 5.682 5.693 1.764 1.00 0.00 C ATOM 474 O ALA A 33 5.871 6.342 2.814 1.00 0.00 O ATOM 475 CB ALA A 33 7.635 4.244 1.180 1.00 0.00 C ATOM 476 OXT ALA A 33 5.088 6.153 0.766 1.00 0.00 O ATOM 0 H ALA A 33 4.886 2.668 1.353 1.00 0.00 H new ATOM 0 HA ALA A 33 6.191 3.851 2.706 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.260 4.870 1.817 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.014 3.222 1.193 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.658 4.627 0.160 1.00 0.00 H new TER 482 ALA A 33