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= -0.0175 X(o=-0.018,f=0) 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=0.29) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0354 USER MOD Single : A 15 THR OG1 : rot 87:sc= 0.0669 USER MOD ----------------------------------------------------------------- ATOM 75 N HIS A 5 2.914 -9.240 -7.970 1.00 0.00 N ATOM 76 CA HIS A 5 4.065 -9.713 -8.732 1.00 0.00 C ATOM 77 C HIS A 5 3.639 -10.854 -9.661 1.00 0.00 C ATOM 78 O HIS A 5 2.732 -11.623 -9.330 1.00 0.00 O ATOM 79 CB HIS A 5 5.173 -10.172 -7.776 1.00 0.00 C ATOM 80 CG HIS A 5 4.786 -11.321 -6.876 1.00 0.00 C ATOM 81 ND1 HIS A 5 5.086 -12.668 -7.097 1.00 0.00 N ATOM 82 CD2 HIS A 5 4.077 -11.208 -5.714 1.00 0.00 C ATOM 83 CE1 HIS A 5 4.540 -13.331 -6.063 1.00 0.00 C ATOM 84 NE2 HIS A 5 3.930 -12.483 -5.216 1.00 0.00 N ATOM 0 HA HIS A 5 4.455 -8.898 -9.342 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.044 -10.464 -8.363 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.474 -9.327 -7.157 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.704 -10.296 -5.272 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.585 -14.402 -5.930 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.444 -12.739 -4.356 1.00 0.00 H new ATOM 92 N ALA A 6 4.289 -10.961 -10.823 1.00 0.00 N ATOM 93 CA ALA A 6 4.039 -12.026 -11.780 1.00 0.00 C ATOM 94 C ALA A 6 4.539 -13.358 -11.215 1.00 0.00 C ATOM 95 O ALA A 6 5.455 -13.403 -10.392 1.00 0.00 O ATOM 96 CB ALA A 6 4.718 -11.711 -13.121 1.00 0.00 C ATOM 0 H ALA A 6 5.008 -10.302 -11.122 1.00 0.00 H new ATOM 0 HA ALA A 6 2.966 -12.103 -11.956 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.521 -12.518 -13.827 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.322 -10.777 -13.519 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.793 -11.615 -12.971 1.00 0.00 H new ATOM 102 N HIS A 7 3.943 -14.445 -11.698 1.00 0.00 N ATOM 103 CA HIS A 7 4.371 -15.808 -11.396 1.00 0.00 C ATOM 104 C HIS A 7 5.579 -16.234 -12.264 1.00 0.00 C ATOM 105 O HIS A 7 6.603 -16.601 -11.676 1.00 0.00 O ATOM 106 CB HIS A 7 3.171 -16.774 -11.480 1.00 0.00 C ATOM 107 CG HIS A 7 3.546 -18.234 -11.588 1.00 0.00 C ATOM 108 ND1 HIS A 7 4.318 -18.963 -10.708 1.00 0.00 N ATOM 109 CD2 HIS A 7 3.198 -19.079 -12.611 1.00 0.00 C ATOM 110 CE1 HIS A 7 4.435 -20.210 -11.196 1.00 0.00 C ATOM 111 NE2 HIS A 7 3.765 -20.335 -12.359 1.00 0.00 N ATOM 0 H HIS A 7 3.136 -14.403 -12.320 1.00 0.00 H new ATOM 0 HA HIS A 7 4.734 -15.848 -10.369 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.548 -16.637 -10.596 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.563 -16.504 -12.343 1.00 0.00 H new ATOM 0 HD2 HIS A 7 2.590 -18.820 -13.465 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.991 -21.005 -10.720 1.00 0.00 H new ATOM 0 HE2 HIS A 7 3.687 -21.172 -12.937 1.00 0.00 H new ATOM 119 N PRO A 8 5.516 -16.222 -13.617 1.00 0.00 N ATOM 120 CA PRO A 8 6.579 -16.780 -14.455 1.00 0.00 C ATOM 121 C PRO A 8 7.776 -15.835 -14.649 1.00 0.00 C ATOM 122 O PRO A 8 8.867 -16.303 -14.973 1.00 0.00 O ATOM 123 CB PRO A 8 5.910 -17.102 -15.792 1.00 0.00 C ATOM 124 CG PRO A 8 4.858 -16.007 -15.896 1.00 0.00 C ATOM 125 CD PRO A 8 4.374 -15.873 -14.456 1.00 0.00 C ATOM 0 HA PRO A 8 7.010 -17.659 -13.976 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.618 -17.067 -16.620 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.464 -18.097 -15.795 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.280 -15.074 -16.270 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.049 -16.285 -16.571 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.034 -14.858 -14.251 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.531 -16.536 -14.264 1.00 0.00 H new ATOM 133 N LYS A 9 7.592 -14.521 -14.474 1.00 0.00 N ATOM 134 CA LYS A 9 8.649 -13.515 -14.500 1.00 0.00 C ATOM 135 C LYS A 9 8.795 -12.898 -13.095 1.00 0.00 C ATOM 136 O LYS A 9 7.874 -13.008 -12.281 1.00 0.00 O ATOM 137 CB LYS A 9 8.282 -12.431 -15.535 1.00 0.00 C ATOM 138 CG LYS A 9 9.289 -12.251 -16.690 1.00 0.00 C ATOM 139 CD LYS A 9 8.820 -12.868 -18.018 1.00 0.00 C ATOM 140 CE LYS A 9 8.652 -14.397 -17.987 1.00 0.00 C ATOM 141 NZ LYS A 9 9.947 -15.123 -17.992 1.00 0.00 N ATOM 0 H LYS A 9 6.670 -14.120 -14.305 1.00 0.00 H new ATOM 0 HA LYS A 9 9.599 -13.968 -14.783 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.308 -12.673 -15.959 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.176 -11.478 -15.016 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.472 -11.187 -16.838 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.240 -12.702 -16.405 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.868 -12.416 -18.298 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.537 -12.610 -18.797 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.088 -14.677 -17.097 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.063 -14.710 -18.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.771 -16.148 -17.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.477 -14.881 -18.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.502 -14.849 -17.156 1.00 0.00 H new ATOM 170 N ASN A 11 9.382 -9.447 -10.456 1.00 0.00 N ATOM 171 CA ASN A 11 8.667 -8.199 -10.175 1.00 0.00 C ATOM 172 C ASN A 11 8.976 -7.147 -11.246 1.00 0.00 C ATOM 173 O ASN A 11 8.224 -6.960 -12.206 1.00 0.00 O ATOM 174 CB ASN A 11 9.055 -7.678 -8.772 1.00 0.00 C ATOM 175 CG ASN A 11 8.510 -8.510 -7.608 1.00 0.00 C ATOM 176 OD1 ASN A 11 8.610 -9.736 -7.597 1.00 0.00 O ATOM 177 ND2 ASN A 11 7.943 -7.868 -6.593 1.00 0.00 N ATOM 0 HA ASN A 11 7.595 -8.395 -10.194 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.142 -7.645 -8.699 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.697 -6.654 -8.668 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.585 -8.392 -5.794 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.865 -6.851 -6.612 1.00 0.00 H new ATOM 184 N SER A 12 10.121 -6.480 -11.106 1.00 0.00 N ATOM 185 CA SER A 12 10.597 -5.447 -12.017 1.00 0.00 C ATOM 186 C SER A 12 10.780 -5.998 -13.440 1.00 0.00 C ATOM 187 O SER A 12 10.799 -5.231 -14.401 1.00 0.00 O ATOM 188 CB SER A 12 11.918 -4.893 -11.460 1.00 0.00 C ATOM 189 OG SER A 12 11.855 -4.735 -10.043 1.00 0.00 O ATOM 0 H SER A 12 10.761 -6.651 -10.330 1.00 0.00 H new ATOM 0 HA SER A 12 9.860 -4.647 -12.087 1.00 0.00 H new ATOM 0 HB2 SER A 12 12.735 -5.567 -11.717 1.00 0.00 H new ATOM 0 HB3 SER A 12 12.138 -3.933 -11.926 1.00 0.00 H new ATOM 0 HG SER A 12 12.709 -4.383 -9.715 1.00 0.00 H new ATOM 215 N TRP A 14 8.760 -7.124 -15.436 1.00 0.00 N ATOM 216 CA TRP A 14 7.753 -6.613 -16.367 1.00 0.00 C ATOM 217 C TRP A 14 8.290 -5.532 -17.321 1.00 0.00 C ATOM 218 O TRP A 14 7.695 -5.329 -18.384 1.00 0.00 O ATOM 219 CB TRP A 14 6.572 -6.039 -15.573 1.00 0.00 C ATOM 220 CG TRP A 14 5.441 -6.973 -15.288 1.00 0.00 C ATOM 221 CD1 TRP A 14 4.737 -7.696 -16.189 1.00 0.00 C ATOM 222 CD2 TRP A 14 4.805 -7.223 -14.007 1.00 0.00 C ATOM 223 NE1 TRP A 14 3.716 -8.372 -15.550 1.00 0.00 N ATOM 224 CE2 TRP A 14 3.695 -8.097 -14.198 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.052 -6.760 -12.704 1.00 0.00 C ATOM 226 CZ2 TRP A 14 2.861 -8.482 -13.137 1.00 0.00 C ATOM 227 CZ3 TRP A 14 4.248 -7.164 -11.634 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.143 -8.011 -11.843 1.00 0.00 C ATOM 0 HA TRP A 14 7.443 -7.456 -16.985 1.00 0.00 H new ATOM 0 HB2 TRP A 14 6.951 -5.663 -14.623 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.177 -5.183 -16.120 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.942 -7.738 -17.248 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.060 -8.996 -16.019 1.00 0.00 H new ATOM 0 HE3 TRP A 14 5.874 -6.083 -12.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.015 -9.130 -13.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.477 -6.822 -10.635 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.515 -8.298 -11.013 1.00 0.00 H new ATOM 239 N THR A 15 9.351 -4.811 -16.949 1.00 0.00 N ATOM 240 CA THR A 15 9.863 -3.678 -17.719 1.00 0.00 C ATOM 241 C THR A 15 10.437 -4.173 -19.057 1.00 0.00 C ATOM 242 O THR A 15 10.123 -3.559 -20.103 1.00 0.00 O ATOM 243 CB THR A 15 10.864 -2.893 -16.851 1.00 0.00 C ATOM 244 OG1 THR A 15 10.195 -2.430 -15.684 1.00 0.00 O ATOM 245 CG2 THR A 15 11.456 -1.677 -17.574 1.00 0.00 C ATOM 246 OXT THR A 15 11.173 -5.186 -19.081 1.00 0.00 O ATOM 0 H THR A 15 9.882 -5.000 -16.099 1.00 0.00 H new ATOM 0 HA THR A 15 9.065 -2.983 -17.980 1.00 0.00 H new ATOM 0 HB THR A 15 11.683 -3.572 -16.612 1.00 0.00 H new ATOM 0 HG1 THR A 15 10.226 -3.124 -14.992 1.00 0.00 H new ATOM 0 HG21 THR A 15 12.154 -1.164 -16.912 1.00 0.00 H new ATOM 0 HG22 THR A 15 11.982 -2.007 -18.470 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.654 -0.994 -17.854 1.00 0.00 H new