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 X(o=0,f=-0.0073) 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=-0.0073) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0224 USER MOD Single : A 15 THR OG1 : rot -70:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 75 N HIS A 5 2.760 -9.843 -7.694 1.00 0.00 N ATOM 76 CA HIS A 5 3.934 -10.346 -8.399 1.00 0.00 C ATOM 77 C HIS A 5 3.515 -11.527 -9.278 1.00 0.00 C ATOM 78 O HIS A 5 2.708 -12.361 -8.856 1.00 0.00 O ATOM 79 CB HIS A 5 5.020 -10.769 -7.394 1.00 0.00 C ATOM 80 CG HIS A 5 4.593 -11.860 -6.439 1.00 0.00 C ATOM 81 ND1 HIS A 5 3.851 -11.660 -5.269 1.00 0.00 N ATOM 82 CD2 HIS A 5 4.841 -13.195 -6.585 1.00 0.00 C ATOM 83 CE1 HIS A 5 3.669 -12.884 -4.745 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.250 -13.823 -5.513 1.00 0.00 N ATOM 0 HA HIS A 5 4.352 -9.560 -9.028 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.897 -11.108 -7.946 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.324 -9.896 -6.817 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.393 -13.666 -7.385 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.130 -13.086 -3.831 1.00 0.00 H new ATOM 0 HE2 HIS A 5 4.252 -14.827 -5.332 1.00 0.00 H new ATOM 92 N ALA A 6 4.066 -11.612 -10.491 1.00 0.00 N ATOM 93 CA ALA A 6 3.860 -12.753 -11.368 1.00 0.00 C ATOM 94 C ALA A 6 4.705 -13.930 -10.874 1.00 0.00 C ATOM 95 O ALA A 6 5.710 -13.749 -10.181 1.00 0.00 O ATOM 96 CB ALA A 6 4.207 -12.382 -12.815 1.00 0.00 C ATOM 0 H ALA A 6 4.666 -10.889 -10.887 1.00 0.00 H new ATOM 0 HA ALA A 6 2.811 -13.047 -11.348 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.048 -13.246 -13.460 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.569 -11.562 -13.143 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.251 -12.074 -12.871 1.00 0.00 H new ATOM 102 N HIS A 7 4.299 -15.137 -11.260 1.00 0.00 N ATOM 103 CA HIS A 7 5.051 -16.363 -11.007 1.00 0.00 C ATOM 104 C HIS A 7 6.211 -16.535 -12.014 1.00 0.00 C ATOM 105 O HIS A 7 7.356 -16.616 -11.555 1.00 0.00 O ATOM 106 CB HIS A 7 4.099 -17.575 -10.946 1.00 0.00 C ATOM 107 CG HIS A 7 4.791 -18.914 -11.075 1.00 0.00 C ATOM 108 ND1 HIS A 7 5.805 -19.406 -10.279 1.00 0.00 N ATOM 109 CD2 HIS A 7 4.551 -19.853 -12.044 1.00 0.00 C ATOM 110 CE1 HIS A 7 6.165 -20.607 -10.764 1.00 0.00 C ATOM 111 NE2 HIS A 7 5.425 -20.929 -11.844 1.00 0.00 N ATOM 0 H HIS A 7 3.426 -15.293 -11.764 1.00 0.00 H new ATOM 0 HA HIS A 7 5.527 -16.291 -10.029 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.556 -17.549 -10.001 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.360 -17.483 -11.742 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.813 -19.776 -12.829 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.942 -21.230 -10.345 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.489 -21.781 -12.401 1.00 0.00 H new ATOM 119 N PRO A 8 5.981 -16.607 -13.346 1.00 0.00 N ATOM 120 CA PRO A 8 7.045 -16.922 -14.299 1.00 0.00 C ATOM 121 C PRO A 8 7.979 -15.735 -14.573 1.00 0.00 C ATOM 122 O PRO A 8 9.144 -15.951 -14.910 1.00 0.00 O ATOM 123 CB PRO A 8 6.330 -17.379 -15.573 1.00 0.00 C ATOM 124 CG PRO A 8 5.045 -16.566 -15.534 1.00 0.00 C ATOM 125 CD PRO A 8 4.703 -16.554 -14.047 1.00 0.00 C ATOM 0 HA PRO A 8 7.701 -17.694 -13.897 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.917 -17.168 -16.467 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.133 -18.451 -15.566 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.191 -15.559 -15.924 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.256 -17.027 -16.128 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.148 -15.655 -13.781 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.076 -17.406 -13.783 1.00 0.00 H new ATOM 133 N LYS A 9 7.491 -14.494 -14.442 1.00 0.00 N ATOM 134 CA LYS A 9 8.257 -13.278 -14.700 1.00 0.00 C ATOM 135 C LYS A 9 8.624 -12.618 -13.362 1.00 0.00 C ATOM 136 O LYS A 9 7.763 -12.530 -12.482 1.00 0.00 O ATOM 137 CB LYS A 9 7.415 -12.355 -15.588 1.00 0.00 C ATOM 138 CG LYS A 9 8.218 -11.239 -16.272 1.00 0.00 C ATOM 139 CD LYS A 9 7.293 -10.350 -17.120 1.00 0.00 C ATOM 140 CE LYS A 9 8.026 -9.671 -18.287 1.00 0.00 C ATOM 141 NZ LYS A 9 8.280 -10.597 -19.422 1.00 0.00 N ATOM 0 H LYS A 9 6.532 -14.309 -14.147 1.00 0.00 H new ATOM 0 HA LYS A 9 9.188 -13.500 -15.222 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.923 -12.955 -16.353 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.629 -11.904 -14.982 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.724 -10.634 -15.520 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.992 -11.675 -16.904 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.476 -10.955 -17.513 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.847 -9.586 -16.483 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.435 -8.825 -18.639 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.975 -9.271 -17.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.776 -10.088 -20.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.867 -11.392 -19.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.375 -10.960 -19.783 1.00 0.00 H new ATOM 170 N ASN A 11 9.912 -9.447 -10.717 1.00 0.00 N ATOM 171 CA ASN A 11 9.358 -8.143 -10.347 1.00 0.00 C ATOM 172 C ASN A 11 9.747 -7.071 -11.366 1.00 0.00 C ATOM 173 O ASN A 11 8.961 -6.696 -12.239 1.00 0.00 O ATOM 174 CB ASN A 11 9.844 -7.755 -8.938 1.00 0.00 C ATOM 175 CG ASN A 11 9.177 -8.578 -7.834 1.00 0.00 C ATOM 176 OD1 ASN A 11 7.956 -8.579 -7.697 1.00 0.00 O ATOM 177 ND2 ASN A 11 9.957 -9.305 -7.040 1.00 0.00 N ATOM 0 HA ASN A 11 8.270 -8.215 -10.342 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.924 -7.888 -8.882 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.644 -6.697 -8.768 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.544 -9.876 -6.303 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.969 -9.292 -7.168 1.00 0.00 H new ATOM 184 N SER A 12 10.991 -6.602 -11.283 1.00 0.00 N ATOM 185 CA SER A 12 11.542 -5.595 -12.178 1.00 0.00 C ATOM 186 C SER A 12 11.535 -6.088 -13.632 1.00 0.00 C ATOM 187 O SER A 12 11.559 -5.273 -14.554 1.00 0.00 O ATOM 188 CB SER A 12 12.963 -5.251 -11.707 1.00 0.00 C ATOM 189 OG SER A 12 13.016 -5.132 -10.286 1.00 0.00 O ATOM 0 H SER A 12 11.654 -6.920 -10.576 1.00 0.00 H new ATOM 0 HA SER A 12 10.925 -4.697 -12.149 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.657 -6.025 -12.037 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.286 -4.317 -12.166 1.00 0.00 H new ATOM 0 HG SER A 12 13.931 -4.914 -10.010 1.00 0.00 H new ATOM 215 N TRP A 14 9.217 -6.902 -15.489 1.00 0.00 N ATOM 216 CA TRP A 14 8.181 -6.243 -16.282 1.00 0.00 C ATOM 217 C TRP A 14 8.680 -5.025 -17.081 1.00 0.00 C ATOM 218 O TRP A 14 7.977 -4.599 -18.004 1.00 0.00 O ATOM 219 CB TRP A 14 7.030 -5.828 -15.354 1.00 0.00 C ATOM 220 CG TRP A 14 5.927 -6.823 -15.193 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.181 -7.369 -16.181 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.365 -7.332 -13.954 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.214 -8.191 -15.637 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.263 -8.184 -14.258 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.661 -7.112 -12.598 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.485 -8.779 -13.254 1.00 0.00 C ATOM 227 CZ3 TRP A 14 4.905 -7.718 -11.587 1.00 0.00 C ATOM 228 CH2 TRP A 14 3.810 -8.542 -11.907 1.00 0.00 C ATOM 0 HA TRP A 14 7.845 -6.966 -17.026 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.444 -5.611 -14.369 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.602 -4.899 -15.731 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.321 -7.189 -17.237 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.548 -8.735 -16.185 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.484 -6.466 -12.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.648 -9.411 -13.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.165 -7.551 -10.552 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.221 -8.991 -11.120 1.00 0.00 H new ATOM 239 N THR A 15 9.828 -4.433 -16.734 1.00 0.00 N ATOM 240 CA THR A 15 10.299 -3.205 -17.376 1.00 0.00 C ATOM 241 C THR A 15 10.841 -3.483 -18.789 1.00 0.00 C ATOM 242 O THR A 15 11.290 -4.618 -19.079 1.00 0.00 O ATOM 243 CB THR A 15 11.270 -2.424 -16.468 1.00 0.00 C ATOM 244 OG1 THR A 15 12.392 -3.177 -16.040 1.00 0.00 O ATOM 245 CG2 THR A 15 10.546 -1.870 -15.230 1.00 0.00 C ATOM 246 OXT THR A 15 10.780 -2.563 -19.639 1.00 0.00 O ATOM 0 H THR A 15 10.450 -4.788 -16.008 1.00 0.00 H new ATOM 0 HA THR A 15 9.446 -2.542 -17.517 1.00 0.00 H new ATOM 0 HB THR A 15 11.641 -1.610 -17.091 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.103 -3.859 -15.398 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.255 -1.324 -14.608 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.748 -1.198 -15.546 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.121 -2.695 -14.658 1.00 0.00 H new