USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 67 hydrogens (0 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 Single : A 5 HIS : no HD1:sc=-0.00558 X(o=-0.0056,f=-0.017) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 79:sc= 0.493 USER MOD ----------------------------------------------------------------- ATOM 75 N HIS A 5 3.102 -10.019 -7.293 1.00 0.00 N ATOM 76 CA HIS A 5 4.278 -10.538 -7.982 1.00 0.00 C ATOM 77 C HIS A 5 3.839 -11.704 -8.873 1.00 0.00 C ATOM 78 O HIS A 5 3.050 -12.551 -8.444 1.00 0.00 O ATOM 79 CB HIS A 5 5.344 -10.984 -6.969 1.00 0.00 C ATOM 80 CG HIS A 5 4.917 -12.122 -6.071 1.00 0.00 C ATOM 81 ND1 HIS A 5 4.074 -12.004 -4.960 1.00 0.00 N ATOM 82 CD2 HIS A 5 5.265 -13.434 -6.227 1.00 0.00 C ATOM 83 CE1 HIS A 5 3.933 -13.252 -4.482 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.635 -14.130 -5.220 1.00 0.00 N ATOM 0 HA HIS A 5 4.726 -9.758 -8.598 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.241 -11.283 -7.512 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.617 -10.131 -6.348 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.908 -13.845 -6.991 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.336 -13.515 -3.621 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.691 -15.136 -5.061 1.00 0.00 H new ATOM 92 N ALA A 6 4.339 -11.751 -10.109 1.00 0.00 N ATOM 93 CA ALA A 6 4.067 -12.846 -11.026 1.00 0.00 C ATOM 94 C ALA A 6 4.931 -14.051 -10.652 1.00 0.00 C ATOM 95 O ALA A 6 5.975 -13.917 -10.008 1.00 0.00 O ATOM 96 CB ALA A 6 4.314 -12.405 -12.475 1.00 0.00 C ATOM 0 H ALA A 6 4.944 -11.027 -10.498 1.00 0.00 H new ATOM 0 HA ALA A 6 3.019 -13.136 -10.947 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.106 -13.236 -13.149 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.659 -11.568 -12.717 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.353 -12.097 -12.589 1.00 0.00 H new ATOM 102 N HIS A 7 4.491 -15.228 -11.087 1.00 0.00 N ATOM 103 CA HIS A 7 5.240 -16.474 -10.960 1.00 0.00 C ATOM 104 C HIS A 7 6.316 -16.593 -12.063 1.00 0.00 C ATOM 105 O HIS A 7 7.495 -16.684 -11.702 1.00 0.00 O ATOM 106 CB HIS A 7 4.270 -17.671 -10.887 1.00 0.00 C ATOM 107 CG HIS A 7 4.920 -19.017 -11.102 1.00 0.00 C ATOM 108 ND1 HIS A 7 4.571 -19.953 -12.053 1.00 0.00 N ATOM 109 CD2 HIS A 7 5.975 -19.533 -10.397 1.00 0.00 C ATOM 110 CE1 HIS A 7 5.400 -21.003 -11.922 1.00 0.00 C ATOM 111 NE2 HIS A 7 6.280 -20.797 -10.922 1.00 0.00 N ATOM 0 H HIS A 7 3.588 -15.345 -11.546 1.00 0.00 H new ATOM 0 HA HIS A 7 5.795 -16.475 -10.022 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.782 -17.669 -9.912 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.488 -17.535 -11.635 1.00 0.00 H new ATOM 0 HD2 HIS A 7 6.485 -19.049 -9.577 1.00 0.00 H new ATOM 0 HE1 HIS A 7 5.366 -21.891 -12.535 1.00 0.00 H new ATOM 0 HE2 HIS A 7 7.017 -21.430 -10.611 1.00 0.00 H new ATOM 119 N PRO A 8 5.983 -16.598 -13.376 1.00 0.00 N ATOM 120 CA PRO A 8 6.972 -16.848 -14.425 1.00 0.00 C ATOM 121 C PRO A 8 7.874 -15.635 -14.697 1.00 0.00 C ATOM 122 O PRO A 8 9.062 -15.813 -14.964 1.00 0.00 O ATOM 123 CB PRO A 8 6.166 -17.252 -15.662 1.00 0.00 C ATOM 124 CG PRO A 8 4.868 -16.481 -15.478 1.00 0.00 C ATOM 125 CD PRO A 8 4.651 -16.542 -13.969 1.00 0.00 C ATOM 0 HA PRO A 8 7.665 -17.633 -14.123 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.675 -16.975 -16.585 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.996 -18.328 -15.702 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.953 -15.454 -15.833 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.044 -16.940 -16.024 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.103 -15.668 -13.617 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.064 -17.418 -13.694 1.00 0.00 H new ATOM 133 N LYS A 9 7.335 -14.410 -14.632 1.00 0.00 N ATOM 134 CA LYS A 9 8.088 -13.177 -14.847 1.00 0.00 C ATOM 135 C LYS A 9 8.595 -12.654 -13.491 1.00 0.00 C ATOM 136 O LYS A 9 7.821 -12.627 -12.530 1.00 0.00 O ATOM 137 CB LYS A 9 7.176 -12.167 -15.563 1.00 0.00 C ATOM 138 CG LYS A 9 7.847 -10.843 -15.976 1.00 0.00 C ATOM 139 CD LYS A 9 8.720 -10.943 -17.239 1.00 0.00 C ATOM 140 CE LYS A 9 7.863 -10.888 -18.513 1.00 0.00 C ATOM 141 NZ LYS A 9 8.692 -10.788 -19.740 1.00 0.00 N ATOM 0 H LYS A 9 6.349 -14.251 -14.425 1.00 0.00 H new ATOM 0 HA LYS A 9 8.961 -13.348 -15.477 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.768 -12.641 -16.456 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.333 -11.939 -14.910 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.073 -10.093 -16.142 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.463 -10.488 -15.150 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.444 -10.128 -17.249 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.287 -11.873 -17.219 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.240 -11.781 -18.569 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.190 -10.032 -18.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.073 -10.754 -20.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.268 -9.923 -19.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.316 -11.617 -19.806 1.00 0.00 H new ATOM 170 N ASN A 11 10.186 -9.607 -10.839 1.00 0.00 N ATOM 171 CA ASN A 11 9.676 -8.309 -10.390 1.00 0.00 C ATOM 172 C ASN A 11 10.000 -7.209 -11.401 1.00 0.00 C ATOM 173 O ASN A 11 9.138 -6.754 -12.156 1.00 0.00 O ATOM 174 CB ASN A 11 10.277 -7.961 -9.013 1.00 0.00 C ATOM 175 CG ASN A 11 9.657 -8.720 -7.834 1.00 0.00 C ATOM 176 OD1 ASN A 11 8.820 -9.607 -7.996 1.00 0.00 O ATOM 177 ND2 ASN A 11 10.063 -8.384 -6.615 1.00 0.00 N ATOM 0 HA ASN A 11 8.591 -8.377 -10.304 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.347 -8.165 -9.037 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.160 -6.891 -8.841 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.680 -8.863 -5.800 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.758 -7.647 -6.494 1.00 0.00 H new ATOM 184 N SER A 12 11.269 -6.797 -11.439 1.00 0.00 N ATOM 185 CA SER A 12 11.747 -5.750 -12.332 1.00 0.00 C ATOM 186 C SER A 12 11.567 -6.182 -13.799 1.00 0.00 C ATOM 187 O SER A 12 11.468 -5.335 -14.689 1.00 0.00 O ATOM 188 CB SER A 12 13.211 -5.437 -11.979 1.00 0.00 C ATOM 189 OG SER A 12 13.568 -4.100 -12.294 1.00 0.00 O ATOM 0 H SER A 12 11.998 -7.188 -10.842 1.00 0.00 H new ATOM 0 HA SER A 12 11.165 -4.837 -12.206 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.371 -5.612 -10.915 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.866 -6.122 -12.517 1.00 0.00 H new ATOM 0 HG SER A 12 14.505 -3.946 -12.052 1.00 0.00 H new ATOM 215 N TRP A 14 9.050 -6.940 -15.415 1.00 0.00 N ATOM 216 CA TRP A 14 7.938 -6.245 -16.065 1.00 0.00 C ATOM 217 C TRP A 14 8.345 -4.992 -16.869 1.00 0.00 C ATOM 218 O TRP A 14 7.492 -4.444 -17.573 1.00 0.00 O ATOM 219 CB TRP A 14 6.889 -5.884 -15.003 1.00 0.00 C ATOM 220 CG TRP A 14 5.801 -6.886 -14.795 1.00 0.00 C ATOM 221 CD1 TRP A 14 4.970 -7.383 -15.740 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.347 -7.452 -13.538 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.035 -8.211 -15.150 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.199 -8.261 -13.781 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.775 -7.317 -12.206 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.490 -8.878 -12.739 1.00 0.00 C ATOM 227 CZ3 TRP A 14 5.096 -7.953 -11.161 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.944 -8.719 -11.419 1.00 0.00 C ATOM 0 HA TRP A 14 7.528 -6.933 -16.804 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.400 -5.729 -14.053 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.433 -4.933 -15.279 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.029 -7.165 -16.796 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.315 -8.721 -15.662 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.642 -6.712 -11.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.609 -9.466 -12.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.459 -7.855 -10.148 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.410 -9.184 -10.604 1.00 0.00 H new ATOM 239 N THR A 15 9.590 -4.517 -16.762 1.00 0.00 N ATOM 240 CA THR A 15 10.075 -3.333 -17.466 1.00 0.00 C ATOM 241 C THR A 15 10.551 -3.766 -18.866 1.00 0.00 C ATOM 242 O THR A 15 9.687 -3.995 -19.744 1.00 0.00 O ATOM 243 CB THR A 15 11.140 -2.613 -16.609 1.00 0.00 C ATOM 244 OG1 THR A 15 10.733 -2.542 -15.247 1.00 0.00 O ATOM 245 CG2 THR A 15 11.375 -1.177 -17.098 1.00 0.00 C ATOM 246 OXT THR A 15 11.772 -3.906 -19.104 1.00 0.00 O ATOM 0 H THR A 15 10.299 -4.954 -16.173 1.00 0.00 H new ATOM 0 HA THR A 15 9.288 -2.594 -17.617 1.00 0.00 H new ATOM 0 HB THR A 15 12.058 -3.193 -16.702 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.901 -3.403 -14.810 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.130 -0.699 -16.474 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.719 -1.196 -18.132 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.443 -0.614 -17.036 1.00 0.00 H new