USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 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 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+ 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= -0.0945 X(o=-0.095,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -2.57! USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0955 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.453 K(o=-0.45,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -20.248 -7.065 5.148 1.00 0.00 N ATOM 2 CA ALA A 1 -20.047 -7.232 6.610 1.00 0.00 C ATOM 3 C ALA A 1 -19.354 -6.014 7.211 1.00 0.00 C ATOM 4 O ALA A 1 -19.980 -5.206 7.896 1.00 0.00 O ATOM 5 CB ALA A 1 -19.238 -8.490 6.890 1.00 0.00 C ATOM 0 H1 ALA A 1 -20.721 -7.908 4.764 1.00 0.00 H new ATOM 0 H2 ALA A 1 -20.838 -6.226 4.972 1.00 0.00 H new ATOM 0 H3 ALA A 1 -19.326 -6.944 4.682 1.00 0.00 H new ATOM 0 HA ALA A 1 -21.027 -7.329 7.078 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -19.098 -8.601 7.965 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -19.770 -9.359 6.502 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -18.266 -8.413 6.403 1.00 0.00 H new ATOM 13 N ASP A 2 -18.057 -5.890 6.949 1.00 0.00 N ATOM 14 CA ASP A 2 -17.278 -4.770 7.465 1.00 0.00 C ATOM 15 C ASP A 2 -16.915 -3.798 6.346 1.00 0.00 C ATOM 16 O ASP A 2 -16.419 -4.203 5.295 1.00 0.00 O ATOM 17 CB ASP A 2 -16.007 -5.278 8.149 1.00 0.00 C ATOM 18 CG ASP A 2 -15.752 -4.593 9.477 1.00 0.00 C ATOM 19 OD1 ASP A 2 -15.725 -3.344 9.506 1.00 0.00 O ATOM 20 OD2 ASP A 2 -15.580 -5.304 10.489 1.00 0.00 O ATOM 0 H ASP A 2 -17.524 -6.550 6.383 1.00 0.00 H new ATOM 0 HA ASP A 2 -17.889 -4.241 8.197 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -16.088 -6.353 8.308 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -15.154 -5.116 7.490 1.00 0.00 H new ATOM 25 N ARG A 3 -17.167 -2.514 6.580 1.00 0.00 N ATOM 26 CA ARG A 3 -16.868 -1.484 5.593 1.00 0.00 C ATOM 27 C ARG A 3 -15.448 -0.957 5.768 1.00 0.00 C ATOM 28 O ARG A 3 -14.984 -0.754 6.890 1.00 0.00 O ATOM 29 CB ARG A 3 -17.869 -0.333 5.707 1.00 0.00 C ATOM 30 CG ARG A 3 -18.057 0.442 4.413 1.00 0.00 C ATOM 31 CD ARG A 3 -19.320 0.013 3.684 1.00 0.00 C ATOM 32 NE ARG A 3 -19.180 -1.308 3.075 1.00 0.00 N ATOM 33 CZ ARG A 3 -20.160 -1.934 2.428 1.00 0.00 C ATOM 34 NH1 ARG A 3 -21.352 -1.363 2.303 1.00 0.00 N ATOM 35 NH2 ARG A 3 -19.949 -3.133 1.904 1.00 0.00 N ATOM 0 H ARG A 3 -17.578 -2.162 7.445 1.00 0.00 H new ATOM 0 HA ARG A 3 -16.950 -1.931 4.602 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -18.833 -0.731 6.025 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -17.534 0.352 6.486 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -18.106 1.509 4.631 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -17.193 0.288 3.767 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -20.156 0.003 4.383 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -19.559 0.744 2.912 1.00 0.00 H new ATOM 0 HE ARG A 3 -18.278 -1.778 3.150 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -21.520 -0.440 2.704 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -22.100 -1.847 1.806 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -19.035 -3.576 1.997 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -20.701 -3.612 1.408 1.00 0.00 H new ATOM 49 N GLY A 4 -14.761 -0.739 4.651 1.00 0.00 N ATOM 50 CA GLY A 4 -13.400 -0.238 4.702 1.00 0.00 C ATOM 51 C GLY A 4 -12.471 -0.993 3.773 1.00 0.00 C ATOM 52 O GLY A 4 -12.168 -2.164 4.003 1.00 0.00 O ATOM 0 H GLY A 4 -15.123 -0.901 3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.395 0.819 4.436 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.027 -0.312 5.723 1.00 0.00 H new ATOM 56 N TRP A 5 -12.017 -0.323 2.719 1.00 0.00 N ATOM 57 CA TRP A 5 -11.118 -0.938 1.751 1.00 0.00 C ATOM 58 C TRP A 5 -10.120 0.081 1.210 1.00 0.00 C ATOM 59 O TRP A 5 -10.494 1.191 0.833 1.00 0.00 O ATOM 60 CB TRP A 5 -11.917 -1.550 0.598 1.00 0.00 C ATOM 61 CG TRP A 5 -11.424 -2.903 0.185 1.00 0.00 C ATOM 62 CD1 TRP A 5 -10.124 -3.313 0.109 1.00 0.00 C ATOM 63 CD2 TRP A 5 -12.223 -4.023 -0.211 1.00 0.00 C ATOM 64 NE1 TRP A 5 -10.066 -4.621 -0.309 1.00 0.00 N ATOM 65 CE2 TRP A 5 -11.342 -5.079 -0.512 1.00 0.00 C ATOM 66 CE3 TRP A 5 -13.599 -4.237 -0.339 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -11.792 -6.327 -0.934 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -14.044 -5.477 -0.758 1.00 0.00 C ATOM 69 CH2 TRP A 5 -13.143 -6.508 -1.050 1.00 0.00 C ATOM 0 H TRP A 5 -12.258 0.647 2.514 1.00 0.00 H new ATOM 0 HA TRP A 5 -10.564 -1.727 2.259 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -12.964 -1.627 0.892 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -11.875 -0.879 -0.260 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -9.267 -2.699 0.343 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -9.213 -5.163 -0.446 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -14.301 -3.448 -0.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.099 -7.124 -1.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -15.104 -5.653 -0.862 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -13.522 -7.466 -1.374 1.00 0.00 H new ATOM 80 N ILE A 6 -8.848 -0.304 1.177 1.00 0.00 N ATOM 81 CA ILE A 6 -7.797 0.577 0.682 1.00 0.00 C ATOM 82 C ILE A 6 -7.762 0.590 -0.842 1.00 0.00 C ATOM 83 O ILE A 6 -8.239 -0.340 -1.492 1.00 0.00 O ATOM 84 CB ILE A 6 -6.413 0.152 1.211 1.00 0.00 C ATOM 85 CG1 ILE A 6 -6.466 -0.077 2.725 1.00 0.00 C ATOM 86 CG2 ILE A 6 -5.370 1.203 0.863 1.00 0.00 C ATOM 87 CD1 ILE A 6 -5.943 -1.432 3.148 1.00 0.00 C ATOM 0 H ILE A 6 -8.521 -1.219 1.487 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.027 1.578 1.046 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.130 -0.786 0.733 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.885 0.700 3.223 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.496 0.028 3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.397 0.890 1.243 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.317 1.319 -0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.647 2.155 1.316 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -6.010 -1.526 4.232 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.539 -2.215 2.678 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.903 -1.533 2.839 1.00 0.00 H new ATOM 99 N LYS A 7 -7.196 1.652 -1.407 1.00 0.00 N ATOM 100 CA LYS A 7 -7.099 1.787 -2.855 1.00 0.00 C ATOM 101 C LYS A 7 -5.656 1.632 -3.326 1.00 0.00 C ATOM 102 O LYS A 7 -5.377 0.888 -4.266 1.00 0.00 O ATOM 103 CB LYS A 7 -7.649 3.143 -3.299 1.00 0.00 C ATOM 104 CG LYS A 7 -9.087 3.386 -2.872 1.00 0.00 C ATOM 105 CD LYS A 7 -9.489 4.839 -3.069 1.00 0.00 C ATOM 106 CE LYS A 7 -8.876 5.736 -2.004 1.00 0.00 C ATOM 107 NZ LYS A 7 -9.849 6.062 -0.925 1.00 0.00 N ATOM 0 H LYS A 7 -6.798 2.431 -0.883 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.694 0.994 -3.307 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.019 3.933 -2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.584 3.214 -4.385 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -9.752 2.742 -3.447 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -9.207 3.113 -1.824 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.171 5.175 -4.056 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -10.575 4.925 -3.037 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.006 5.243 -1.571 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.523 6.658 -2.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.393 6.675 -0.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.668 6.555 -1.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.167 5.184 -0.467 1.00 0.00 H new HETATM 121 N DBB A 8 -4.742 2.341 -2.669 1.00 0.00 N HETATM 122 CA DBB A 8 -3.329 2.281 -3.027 1.00 0.00 C HETATM 123 C DBB A 8 -2.638 3.620 -2.757 1.00 0.00 C HETATM 124 O DBB A 8 -1.892 4.121 -3.598 1.00 0.00 O HETATM 125 CB DBB A 8 -2.637 1.150 -2.268 1.00 0.00 C HETATM 126 CG DBB A 8 -1.218 0.913 -2.746 1.00 0.00 C HETATM 0 HG3 DBB A 8 -1.230 0.649 -3.803 1.00 0.00 H new HETATM 0 HG2 DBB A 8 -0.630 1.820 -2.605 1.00 0.00 H new HETATM 0 HG1 DBB A 8 -0.772 0.099 -2.174 1.00 0.00 H new HETATM 0 HB2 DBB A 8 -3.214 0.233 -2.384 1.00 0.00 H new HETATM 0 HA DBB A 8 -3.254 2.077 -4.095 1.00 0.00 H new HETATM 0 H DBB A 8 -5.137 3.203 -2.294 1.00 0.00 H new ATOM 133 N LEU A 9 -2.909 4.206 -1.592 1.00 0.00 N ATOM 134 CA LEU A 9 -2.331 5.501 -1.227 1.00 0.00 C ATOM 135 C LEU A 9 -0.844 5.404 -0.893 1.00 0.00 C ATOM 136 O LEU A 9 -0.088 6.342 -1.142 1.00 0.00 O ATOM 137 CB LEU A 9 -3.084 6.108 -0.040 1.00 0.00 C ATOM 138 CG LEU A 9 -4.582 5.799 0.012 1.00 0.00 C ATOM 139 CD1 LEU A 9 -4.847 4.620 0.935 1.00 0.00 C ATOM 140 CD2 LEU A 9 -5.366 7.022 0.468 1.00 0.00 C ATOM 0 H LEU A 9 -3.525 3.806 -0.884 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.433 6.147 -2.099 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.624 5.751 0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.954 7.190 -0.063 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.915 5.535 -0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.917 4.412 0.962 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.316 3.743 0.566 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.499 4.859 1.940 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.429 6.782 0.499 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -5.032 7.318 1.462 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.199 7.842 -0.230 1.00 0.00 H new HETATM 152 N DBB A 10 -0.429 4.283 -0.318 1.00 0.00 N HETATM 153 CA DBB A 10 0.972 4.097 0.054 1.00 0.00 C HETATM 154 C DBB A 10 1.101 3.605 1.495 1.00 0.00 C HETATM 155 O DBB A 10 1.423 2.445 1.746 1.00 0.00 O HETATM 156 CB DBB A 10 1.663 3.123 -0.907 1.00 0.00 C HETATM 157 CG DBB A 10 1.132 1.709 -0.834 1.00 0.00 C HETATM 0 HG3 DBB A 10 1.271 1.320 0.175 1.00 0.00 H new HETATM 0 HG2 DBB A 10 0.070 1.706 -1.081 1.00 0.00 H new HETATM 0 HG1 DBB A 10 1.671 1.081 -1.543 1.00 0.00 H new HETATM 0 HB2 DBB A 10 2.731 3.111 -0.691 1.00 0.00 H new HETATM 0 HA DBB A 10 1.466 5.066 -0.018 1.00 0.00 H new HETATM 0 H DBB A 10 -1.167 4.086 0.358 1.00 0.00 H new ATOM 164 N LYS A 11 0.856 4.503 2.443 1.00 0.00 N ATOM 165 CA LYS A 11 0.952 4.166 3.860 1.00 0.00 C ATOM 166 C LYS A 11 -0.279 3.400 4.345 1.00 0.00 C ATOM 167 O LYS A 11 -0.307 2.914 5.476 1.00 0.00 O ATOM 168 CB LYS A 11 1.131 5.437 4.692 1.00 0.00 C ATOM 169 CG LYS A 11 2.574 5.908 4.778 1.00 0.00 C ATOM 170 CD LYS A 11 2.930 6.826 3.620 1.00 0.00 C ATOM 171 CE LYS A 11 4.368 7.310 3.716 1.00 0.00 C ATOM 172 NZ LYS A 11 4.924 7.670 2.383 1.00 0.00 N ATOM 0 H LYS A 11 0.589 5.470 2.257 1.00 0.00 H new ATOM 0 HA LYS A 11 1.821 3.520 3.986 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.523 6.232 4.261 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.755 5.258 5.699 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.731 6.432 5.721 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.240 5.045 4.778 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.785 6.298 2.678 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.256 7.683 3.613 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.416 8.177 4.375 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.983 6.532 4.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.906 7.995 2.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.902 6.837 1.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.353 8.430 1.962 1.00 0.00 H new ATOM 186 N ASP A 12 -1.299 3.298 3.495 1.00 0.00 N ATOM 187 CA ASP A 12 -2.525 2.595 3.860 1.00 0.00 C ATOM 188 C ASP A 12 -2.648 1.251 3.140 1.00 0.00 C ATOM 189 O ASP A 12 -3.626 0.529 3.331 1.00 0.00 O ATOM 190 CB ASP A 12 -3.744 3.467 3.548 1.00 0.00 C ATOM 191 CG ASP A 12 -4.413 3.995 4.802 1.00 0.00 C ATOM 192 OD1 ASP A 12 -3.786 4.808 5.513 1.00 0.00 O ATOM 193 OD2 ASP A 12 -5.565 3.595 5.073 1.00 0.00 O ATOM 0 H ASP A 12 -1.300 3.691 2.554 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.482 2.395 4.931 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.437 4.305 2.923 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.465 2.887 2.972 1.00 0.00 H new ATOM 198 N CYS A 13 -1.659 0.917 2.313 1.00 0.00 N ATOM 199 CA CYS A 13 -1.679 -0.344 1.574 1.00 0.00 C ATOM 200 C CYS A 13 -0.511 -1.235 1.987 1.00 0.00 C ATOM 201 O CYS A 13 0.564 -1.179 1.389 1.00 0.00 O ATOM 202 CB CYS A 13 -1.624 -0.086 0.065 1.00 0.00 C ATOM 203 SG CYS A 13 -2.505 1.419 -0.471 1.00 0.00 S ATOM 0 H CYS A 13 -0.839 1.498 2.138 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.611 -0.856 1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.581 -0.011 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.048 -0.946 -0.455 1.00 0.00 H new ATOM 208 N PRO A 14 -0.704 -2.071 3.021 1.00 0.00 N ATOM 209 CA PRO A 14 0.338 -2.974 3.514 1.00 0.00 C ATOM 210 C PRO A 14 0.596 -4.143 2.566 1.00 0.00 C ATOM 211 O PRO A 14 1.579 -4.868 2.717 1.00 0.00 O ATOM 212 CB PRO A 14 -0.219 -3.487 4.854 1.00 0.00 C ATOM 213 CG PRO A 14 -1.441 -2.670 5.129 1.00 0.00 C ATOM 214 CD PRO A 14 -1.942 -2.204 3.795 1.00 0.00 C ATOM 0 HA PRO A 14 1.296 -2.463 3.606 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.463 -4.548 4.795 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.515 -3.373 5.652 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -2.198 -3.262 5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.206 -1.823 5.774 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.627 -2.923 3.345 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.477 -1.258 3.870 1.00 0.00 H new ATOM 222 N ASN A 15 -0.290 -4.323 1.592 1.00 0.00 N ATOM 223 CA ASN A 15 -0.151 -5.408 0.627 1.00 0.00 C ATOM 224 C ASN A 15 0.701 -4.976 -0.565 1.00 0.00 C ATOM 225 O ASN A 15 1.901 -5.247 -0.610 1.00 0.00 O ATOM 226 CB ASN A 15 -1.528 -5.877 0.152 1.00 0.00 C ATOM 227 CG ASN A 15 -2.138 -6.912 1.077 1.00 0.00 C ATOM 228 OD1 ASN A 15 -2.410 -8.042 0.672 1.00 0.00 O ATOM 229 ND2 ASN A 15 -2.357 -6.529 2.330 1.00 0.00 N ATOM 0 H ASN A 15 -1.110 -3.733 1.450 1.00 0.00 H new ATOM 0 HA ASN A 15 0.353 -6.238 1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.196 -5.019 0.081 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -1.440 -6.297 -0.850 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.766 -7.182 2.999 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -2.116 -5.582 2.623 1.00 0.00 H new ATOM 236 N VAL A 16 0.076 -4.306 -1.530 1.00 0.00 N ATOM 237 CA VAL A 16 0.782 -3.842 -2.717 1.00 0.00 C ATOM 238 C VAL A 16 1.397 -5.009 -3.481 1.00 0.00 C ATOM 239 O VAL A 16 1.614 -6.084 -2.922 1.00 0.00 O ATOM 240 CB VAL A 16 1.892 -2.838 -2.357 1.00 0.00 C ATOM 241 CG1 VAL A 16 2.491 -2.227 -3.615 1.00 0.00 C ATOM 242 CG2 VAL A 16 1.355 -1.756 -1.433 1.00 0.00 C ATOM 0 H VAL A 16 -0.917 -4.073 -1.512 1.00 0.00 H new ATOM 0 HA VAL A 16 0.045 -3.345 -3.347 1.00 0.00 H new ATOM 0 HB VAL A 16 2.682 -3.373 -1.831 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.274 -1.520 -3.339 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.917 -3.016 -4.235 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.713 -1.707 -4.173 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.154 -1.056 -1.190 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.544 -1.223 -1.930 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.981 -2.213 -0.517 1.00 0.00 H new ATOM 252 N ILE A 17 1.676 -4.789 -4.760 1.00 0.00 N ATOM 253 CA ILE A 17 2.267 -5.819 -5.603 1.00 0.00 C ATOM 254 C ILE A 17 3.571 -5.322 -6.219 1.00 0.00 C ATOM 255 O ILE A 17 4.113 -4.297 -5.805 1.00 0.00 O ATOM 256 CB ILE A 17 1.304 -6.260 -6.732 1.00 0.00 C ATOM 257 CG1 ILE A 17 -0.135 -5.837 -6.421 1.00 0.00 C ATOM 258 CG2 ILE A 17 1.382 -7.766 -6.935 1.00 0.00 C ATOM 259 CD1 ILE A 17 -0.709 -6.504 -5.189 1.00 0.00 C ATOM 0 H ILE A 17 1.502 -3.904 -5.236 1.00 0.00 H new ATOM 0 HA ILE A 17 2.466 -6.680 -4.965 1.00 0.00 H new ATOM 0 HB ILE A 17 1.611 -5.765 -7.654 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.166 -4.756 -6.287 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -0.767 -6.070 -7.278 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.700 -8.062 -7.732 1.00 0.00 H new ATOM 0 HG22 ILE A 17 2.400 -8.044 -7.207 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.102 -8.273 -6.011 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.730 -6.157 -5.030 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.710 -7.585 -5.328 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.100 -6.250 -4.321 1.00 0.00 H new ATOM 271 N SER A 18 4.068 -6.052 -7.209 1.00 0.00 N ATOM 272 CA SER A 18 5.309 -5.686 -7.883 1.00 0.00 C ATOM 273 C SER A 18 5.134 -4.397 -8.679 1.00 0.00 C ATOM 274 O SER A 18 4.620 -4.411 -9.797 1.00 0.00 O ATOM 275 CB SER A 18 5.761 -6.815 -8.811 1.00 0.00 C ATOM 276 OG SER A 18 6.640 -7.703 -8.142 1.00 0.00 O ATOM 0 H SER A 18 3.631 -6.902 -7.564 1.00 0.00 H new ATOM 0 HA SER A 18 6.073 -5.522 -7.123 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.891 -7.363 -9.173 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.259 -6.395 -9.685 1.00 0.00 H new ATOM 0 HG SER A 18 6.913 -8.417 -8.755 1.00 0.00 H new ATOM 282 N SER A 19 5.566 -3.284 -8.095 1.00 0.00 N ATOM 283 CA SER A 19 5.456 -1.986 -8.751 1.00 0.00 C ATOM 284 C SER A 19 6.277 -0.931 -8.020 1.00 0.00 C ATOM 285 O SER A 19 6.936 -0.100 -8.645 1.00 0.00 O ATOM 286 CB SER A 19 3.992 -1.550 -8.825 1.00 0.00 C ATOM 287 OG SER A 19 3.338 -1.748 -7.583 1.00 0.00 O ATOM 0 H SER A 19 5.995 -3.255 -7.170 1.00 0.00 H new ATOM 0 HA SER A 19 5.850 -2.087 -9.762 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.936 -0.498 -9.105 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.480 -2.115 -9.604 1.00 0.00 H new ATOM 0 HG SER A 19 2.404 -1.460 -7.656 1.00 0.00 H new ATOM 293 N ILE A 20 6.232 -0.971 -6.696 1.00 0.00 N ATOM 294 CA ILE A 20 6.971 -0.017 -5.878 1.00 0.00 C ATOM 295 C ILE A 20 7.686 -0.712 -4.731 1.00 0.00 C ATOM 296 O ILE A 20 8.914 -0.802 -4.705 1.00 0.00 O ATOM 297 CB ILE A 20 6.046 1.078 -5.310 1.00 0.00 C ATOM 298 CG1 ILE A 20 5.121 1.615 -6.406 1.00 0.00 C ATOM 299 CG2 ILE A 20 6.870 2.205 -4.706 1.00 0.00 C ATOM 300 CD1 ILE A 20 3.750 0.973 -6.407 1.00 0.00 C ATOM 0 H ILE A 20 5.692 -1.653 -6.164 1.00 0.00 H new ATOM 0 HA ILE A 20 7.710 0.449 -6.530 1.00 0.00 H new ATOM 0 HB ILE A 20 5.431 0.641 -4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 20 5.009 2.692 -6.281 1.00 0.00 H new ATOM 0 HG13 ILE A 20 5.590 1.454 -7.377 1.00 0.00 H new ATOM 0 HG21 ILE A 20 6.203 2.971 -4.309 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.490 1.811 -3.901 1.00 0.00 H new ATOM 0 HG23 ILE A 20 7.507 2.642 -5.475 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.148 1.401 -7.209 1.00 0.00 H new ATOM 0 HD12 ILE A 20 3.851 -0.101 -6.563 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.262 1.156 -5.450 1.00 0.00 H new ATOM 312 N CYS A 21 6.904 -1.199 -3.790 1.00 0.00 N ATOM 313 CA CYS A 21 7.438 -1.895 -2.624 1.00 0.00 C ATOM 314 C CYS A 21 7.478 -3.399 -2.862 1.00 0.00 C ATOM 315 O CYS A 21 8.348 -4.099 -2.346 1.00 0.00 O ATOM 316 CB CYS A 21 6.593 -1.582 -1.387 1.00 0.00 C ATOM 317 SG CYS A 21 7.568 -1.169 0.095 1.00 0.00 S ATOM 0 H CYS A 21 5.887 -1.128 -3.805 1.00 0.00 H new ATOM 0 HA CYS A 21 8.457 -1.546 -2.456 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.929 -0.749 -1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.961 -2.442 -1.165 1.00 0.00 H new ATOM 322 N ALA A 22 6.529 -3.884 -3.650 1.00 0.00 N ATOM 323 CA ALA A 22 6.446 -5.305 -3.967 1.00 0.00 C ATOM 324 C ALA A 22 6.303 -6.146 -2.702 1.00 0.00 C ATOM 325 O ALA A 22 6.929 -7.198 -2.569 1.00 0.00 O ATOM 326 CB ALA A 22 7.672 -5.740 -4.756 1.00 0.00 C ATOM 0 H ALA A 22 5.803 -3.313 -4.083 1.00 0.00 H new ATOM 0 HA ALA A 22 5.557 -5.464 -4.577 1.00 0.00 H new ATOM 0 HB1 ALA A 22 7.598 -6.803 -4.987 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.729 -5.171 -5.684 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.569 -5.559 -4.164 1.00 0.00 H new ATOM 332 N GLY A 23 5.474 -5.676 -1.776 1.00 0.00 N ATOM 333 CA GLY A 23 5.261 -6.399 -0.535 1.00 0.00 C ATOM 334 C GLY A 23 6.525 -6.517 0.294 1.00 0.00 C ATOM 335 O GLY A 23 7.258 -7.500 0.185 1.00 0.00 O ATOM 0 H GLY A 23 4.946 -4.808 -1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.493 -5.892 0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.884 -7.397 -0.760 1.00 0.00 H new ATOM 339 N THR A 24 6.780 -5.514 1.127 1.00 0.00 N ATOM 340 CA THR A 24 7.962 -5.509 1.981 1.00 0.00 C ATOM 341 C THR A 24 7.821 -4.480 3.099 1.00 0.00 C ATOM 342 O THR A 24 6.921 -3.640 3.071 1.00 0.00 O ATOM 343 CB THR A 24 9.215 -5.219 1.151 1.00 0.00 C ATOM 344 OG1 THR A 24 10.383 -5.343 1.943 1.00 0.00 O ATOM 345 CG2 THR A 24 9.220 -3.836 0.535 1.00 0.00 C ATOM 0 H THR A 24 6.183 -4.693 1.229 1.00 0.00 H new ATOM 0 HA THR A 24 8.059 -6.496 2.434 1.00 0.00 H new ATOM 0 HB THR A 24 9.204 -5.955 0.347 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.172 -5.155 1.393 1.00 0.00 H new ATOM 0 HG21 THR A 24 10.136 -3.697 -0.039 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.358 -3.728 -0.124 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.169 -3.086 1.324 1.00 0.00 H new ATOM 353 N ILE A 25 8.710 -4.555 4.084 1.00 0.00 N ATOM 354 CA ILE A 25 8.675 -3.629 5.215 1.00 0.00 C ATOM 355 C ILE A 25 9.310 -2.287 4.858 1.00 0.00 C ATOM 356 O ILE A 25 10.367 -1.929 5.379 1.00 0.00 O ATOM 357 CB ILE A 25 9.375 -4.206 6.468 1.00 0.00 C ATOM 358 CG1 ILE A 25 10.604 -5.043 6.089 1.00 0.00 C ATOM 359 CG2 ILE A 25 8.396 -5.042 7.277 1.00 0.00 C ATOM 360 CD1 ILE A 25 11.558 -4.341 5.147 1.00 0.00 C ATOM 0 H ILE A 25 9.461 -5.244 4.124 1.00 0.00 H new ATOM 0 HA ILE A 25 7.621 -3.478 5.448 1.00 0.00 H new ATOM 0 HB ILE A 25 9.717 -3.369 7.076 1.00 0.00 H new ATOM 0 HG12 ILE A 25 11.141 -5.314 6.998 1.00 0.00 H new ATOM 0 HG13 ILE A 25 10.270 -5.972 5.627 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.900 -5.443 8.156 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.559 -4.419 7.591 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.027 -5.864 6.664 1.00 0.00 H new ATOM 0 HD11 ILE A 25 12.400 -4.997 4.927 1.00 0.00 H new ATOM 0 HD12 ILE A 25 11.039 -4.094 4.221 1.00 0.00 H new ATOM 0 HD13 ILE A 25 11.923 -3.426 5.614 1.00 0.00 H new ATOM 372 N ILE A 26 8.649 -1.545 3.970 1.00 0.00 N ATOM 373 CA ILE A 26 9.127 -0.232 3.534 1.00 0.00 C ATOM 374 C ILE A 26 10.635 -0.232 3.272 1.00 0.00 C ATOM 375 O ILE A 26 11.439 -0.074 4.189 1.00 0.00 O ATOM 376 CB ILE A 26 8.774 0.869 4.562 1.00 0.00 C ATOM 377 CG1 ILE A 26 9.392 2.210 4.154 1.00 0.00 C ATOM 378 CG2 ILE A 26 9.227 0.476 5.962 1.00 0.00 C ATOM 379 CD1 ILE A 26 8.941 2.693 2.793 1.00 0.00 C ATOM 0 H ILE A 26 7.773 -1.834 3.535 1.00 0.00 H new ATOM 0 HA ILE A 26 8.617 -0.012 2.596 1.00 0.00 H new ATOM 0 HB ILE A 26 7.690 0.979 4.576 1.00 0.00 H new ATOM 0 HG12 ILE A 26 9.136 2.961 4.901 1.00 0.00 H new ATOM 0 HG13 ILE A 26 10.478 2.116 4.156 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.966 1.268 6.664 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.732 -0.449 6.258 1.00 0.00 H new ATOM 0 HG23 ILE A 26 10.307 0.328 5.967 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.418 3.647 2.569 1.00 0.00 H new ATOM 0 HD12 ILE A 26 9.222 1.961 2.036 1.00 0.00 H new ATOM 0 HD13 ILE A 26 7.858 2.819 2.792 1.00 0.00 H new ATOM 391 N THR A 27 11.008 -0.403 2.007 1.00 0.00 N ATOM 392 CA THR A 27 12.414 -0.417 1.619 1.00 0.00 C ATOM 393 C THR A 27 12.731 0.750 0.690 1.00 0.00 C ATOM 394 O THR A 27 13.390 1.711 1.086 1.00 0.00 O ATOM 395 CB THR A 27 12.763 -1.739 0.934 1.00 0.00 C ATOM 396 OG1 THR A 27 11.929 -1.958 -0.190 1.00 0.00 O ATOM 397 CG2 THR A 27 12.629 -2.939 1.847 1.00 0.00 C ATOM 0 H THR A 27 10.356 -0.534 1.234 1.00 0.00 H new ATOM 0 HA THR A 27 13.016 -0.315 2.522 1.00 0.00 H new ATOM 0 HB THR A 27 13.807 -1.643 0.637 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.169 -2.808 -0.615 1.00 0.00 H new ATOM 0 HG21 THR A 27 12.891 -3.844 1.299 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.298 -2.824 2.699 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.601 -3.014 2.201 1.00 0.00 H new ATOM 405 N ALA A 28 12.258 0.658 -0.549 1.00 0.00 N ATOM 406 CA ALA A 28 12.491 1.706 -1.537 1.00 0.00 C ATOM 407 C ALA A 28 11.189 2.403 -1.933 1.00 0.00 C ATOM 408 O ALA A 28 11.210 3.458 -2.565 1.00 0.00 O ATOM 409 CB ALA A 28 13.174 1.127 -2.767 1.00 0.00 C ATOM 0 H ALA A 28 11.711 -0.131 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 28 13.144 2.452 -1.084 1.00 0.00 H new ATOM 0 HB1 ALA A 28 13.342 1.919 -3.497 1.00 0.00 H new ATOM 0 HB2 ALA A 28 14.130 0.689 -2.480 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.540 0.357 -3.207 1.00 0.00 H new ATOM 415 N CYS A 29 10.059 1.807 -1.560 1.00 0.00 N ATOM 416 CA CYS A 29 8.754 2.374 -1.881 1.00 0.00 C ATOM 417 C CYS A 29 8.506 3.655 -1.087 1.00 0.00 C ATOM 418 O CYS A 29 7.643 3.701 -0.210 1.00 0.00 O ATOM 419 CB CYS A 29 7.651 1.350 -1.597 1.00 0.00 C ATOM 420 SG CYS A 29 7.521 0.859 0.154 1.00 0.00 S ATOM 0 H CYS A 29 10.022 0.933 -1.036 1.00 0.00 H new ATOM 0 HA CYS A 29 8.740 2.625 -2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.695 1.763 -1.919 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.833 0.460 -2.200 1.00 0.00 H new ATOM 425 N LYS A 30 9.271 4.695 -1.402 1.00 0.00 N ATOM 426 CA LYS A 30 9.138 5.977 -0.718 1.00 0.00 C ATOM 427 C LYS A 30 8.125 6.883 -1.418 1.00 0.00 C ATOM 428 O LYS A 30 8.043 8.076 -1.123 1.00 0.00 O ATOM 429 CB LYS A 30 10.498 6.675 -0.639 1.00 0.00 C ATOM 430 CG LYS A 30 10.848 7.168 0.755 1.00 0.00 C ATOM 431 CD LYS A 30 12.341 7.060 1.025 1.00 0.00 C ATOM 432 CE LYS A 30 12.686 5.758 1.733 1.00 0.00 C ATOM 433 NZ LYS A 30 13.861 5.912 2.635 1.00 0.00 N ATOM 0 H LYS A 30 9.989 4.676 -2.126 1.00 0.00 H new ATOM 0 HA LYS A 30 8.773 5.781 0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.271 5.985 -0.976 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.504 7.521 -1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.531 8.205 0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.300 6.586 1.496 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.887 7.120 0.084 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.664 7.904 1.635 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.826 5.420 2.311 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.895 4.986 0.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.064 5.003 3.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.688 6.210 2.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.652 6.630 3.358 1.00 0.00 H new ATOM 447 N ASN A 31 7.354 6.317 -2.344 1.00 0.00 N ATOM 448 CA ASN A 31 6.352 7.085 -3.075 1.00 0.00 C ATOM 449 C ASN A 31 5.310 6.166 -3.702 1.00 0.00 C ATOM 450 O ASN A 31 5.638 5.309 -4.523 1.00 0.00 O ATOM 451 CB ASN A 31 7.021 7.933 -4.159 1.00 0.00 C ATOM 452 CG ASN A 31 7.738 7.088 -5.194 1.00 0.00 C ATOM 453 OD1 ASN A 31 8.657 6.336 -4.869 1.00 0.00 O ATOM 454 ND2 ASN A 31 7.321 7.209 -6.449 1.00 0.00 N ATOM 0 H ASN A 31 7.404 5.332 -2.604 1.00 0.00 H new ATOM 0 HA ASN A 31 5.848 7.743 -2.367 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.267 8.546 -4.653 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.733 8.615 -3.695 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.766 6.666 -7.189 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.555 7.845 -6.673 1.00 0.00 H new ATOM 461 N CYS A 32 4.053 6.350 -3.312 1.00 0.00 N ATOM 462 CA CYS A 32 2.963 5.538 -3.838 1.00 0.00 C ATOM 463 C CYS A 32 2.270 6.244 -4.999 1.00 0.00 C ATOM 464 O CYS A 32 2.186 5.707 -6.104 1.00 0.00 O ATOM 465 CB CYS A 32 1.948 5.228 -2.735 1.00 0.00 C ATOM 466 SG CYS A 32 1.422 3.489 -2.676 1.00 0.00 S ATOM 0 H CYS A 32 3.764 7.055 -2.633 1.00 0.00 H new ATOM 0 HA CYS A 32 3.386 4.603 -4.205 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.381 5.498 -1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.069 5.857 -2.877 1.00 0.00 H new ATOM 471 N ALA A 33 1.775 7.450 -4.741 1.00 0.00 N ATOM 472 CA ALA A 33 1.089 8.231 -5.763 1.00 0.00 C ATOM 473 C ALA A 33 -0.161 7.511 -6.257 1.00 0.00 C ATOM 474 O ALA A 33 -0.384 6.357 -5.835 1.00 0.00 O ATOM 475 CB ALA A 33 2.027 8.520 -6.925 1.00 0.00 C ATOM 476 OXT ALA A 33 -0.908 8.107 -7.061 1.00 0.00 O ATOM 0 H ALA A 33 1.836 7.908 -3.832 1.00 0.00 H new ATOM 0 HA ALA A 33 0.780 9.176 -5.316 1.00 0.00 H new ATOM 0 HB1 ALA A 33 1.501 9.104 -7.681 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.888 9.083 -6.566 1.00 0.00 H new ATOM 0 HB3 ALA A 33 2.364 7.580 -7.363 1.00 0.00 H new TER 482 ALA A 33