USER MOD reduce.3.24.130724 H: found=0, std=0, add=66, rem=0, adj=3 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) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ -134:sc= -0.0018 (180deg=-0.79) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0125 USER MOD Single : A 15 THR OG1 : rot -66:sc= 0.44 USER MOD ----------------------------------------------------------------- ATOM 75 N HIS A 5 3.221 -9.407 -7.477 1.00 0.00 N ATOM 76 CA HIS A 5 4.329 -9.956 -8.251 1.00 0.00 C ATOM 77 C HIS A 5 3.824 -11.153 -9.061 1.00 0.00 C ATOM 78 O HIS A 5 3.005 -11.938 -8.573 1.00 0.00 O ATOM 79 CB HIS A 5 5.484 -10.358 -7.319 1.00 0.00 C ATOM 80 CG HIS A 5 5.149 -11.459 -6.341 1.00 0.00 C ATOM 81 ND1 HIS A 5 5.432 -12.818 -6.519 1.00 0.00 N ATOM 82 CD2 HIS A 5 4.523 -11.290 -5.139 1.00 0.00 C ATOM 83 CE1 HIS A 5 4.959 -13.431 -5.421 1.00 0.00 C ATOM 84 NE2 HIS A 5 4.409 -12.540 -4.576 1.00 0.00 N ATOM 0 HA HIS A 5 4.712 -9.202 -8.938 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.331 -10.676 -7.928 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.805 -9.479 -6.760 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.184 -10.357 -4.714 1.00 0.00 H new ATOM 0 HE1 HIS A 5 5.013 -14.495 -5.241 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.982 -12.754 -3.675 1.00 0.00 H new ATOM 92 N ALA A 6 4.304 -11.292 -10.299 1.00 0.00 N ATOM 93 CA ALA A 6 4.002 -12.439 -11.140 1.00 0.00 C ATOM 94 C ALA A 6 4.857 -13.628 -10.697 1.00 0.00 C ATOM 95 O ALA A 6 5.935 -13.462 -10.120 1.00 0.00 O ATOM 96 CB ALA A 6 4.240 -12.097 -12.616 1.00 0.00 C ATOM 0 H ALA A 6 4.915 -10.606 -10.743 1.00 0.00 H new ATOM 0 HA ALA A 6 2.951 -12.707 -11.032 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.010 -12.966 -13.233 1.00 0.00 H new ATOM 0 HB2 ALA A 6 3.597 -11.266 -12.905 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.283 -11.816 -12.761 1.00 0.00 H new ATOM 102 N HIS A 7 4.377 -14.832 -11.003 1.00 0.00 N ATOM 103 CA HIS A 7 5.099 -16.075 -10.748 1.00 0.00 C ATOM 104 C HIS A 7 6.205 -16.323 -11.799 1.00 0.00 C ATOM 105 O HIS A 7 7.366 -16.433 -11.388 1.00 0.00 O ATOM 106 CB HIS A 7 4.111 -17.249 -10.598 1.00 0.00 C ATOM 107 CG HIS A 7 4.751 -18.615 -10.690 1.00 0.00 C ATOM 108 ND1 HIS A 7 5.758 -19.116 -9.891 1.00 0.00 N ATOM 109 CD2 HIS A 7 4.452 -19.584 -11.613 1.00 0.00 C ATOM 110 CE1 HIS A 7 6.061 -20.349 -10.331 1.00 0.00 C ATOM 111 NE2 HIS A 7 5.288 -20.684 -11.383 1.00 0.00 N ATOM 0 H HIS A 7 3.466 -14.972 -11.440 1.00 0.00 H new ATOM 0 HA HIS A 7 5.626 -15.987 -9.798 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.604 -17.162 -9.637 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.346 -17.166 -11.370 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.700 -19.511 -12.385 1.00 0.00 H new ATOM 0 HE1 HIS A 7 6.820 -20.985 -9.900 1.00 0.00 H new ATOM 0 HE2 HIS A 7 5.308 -21.560 -11.905 1.00 0.00 H new ATOM 119 N PRO A 8 5.915 -16.433 -13.118 1.00 0.00 N ATOM 120 CA PRO A 8 6.925 -16.821 -14.102 1.00 0.00 C ATOM 121 C PRO A 8 7.892 -15.680 -14.448 1.00 0.00 C ATOM 122 O PRO A 8 9.070 -15.939 -14.693 1.00 0.00 O ATOM 123 CB PRO A 8 6.141 -17.298 -15.327 1.00 0.00 C ATOM 124 CG PRO A 8 4.878 -16.452 -15.261 1.00 0.00 C ATOM 125 CD PRO A 8 4.608 -16.365 -13.761 1.00 0.00 C ATOM 0 HA PRO A 8 7.570 -17.605 -13.705 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.693 -17.131 -16.252 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.918 -18.364 -15.276 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.027 -15.467 -15.703 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.050 -16.919 -15.795 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.096 -15.436 -13.509 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.967 -17.182 -13.431 1.00 0.00 H new ATOM 133 N LYS A 9 7.417 -14.428 -14.469 1.00 0.00 N ATOM 134 CA LYS A 9 8.221 -13.247 -14.766 1.00 0.00 C ATOM 135 C LYS A 9 8.635 -12.571 -13.448 1.00 0.00 C ATOM 136 O LYS A 9 7.793 -12.430 -12.557 1.00 0.00 O ATOM 137 CB LYS A 9 7.394 -12.325 -15.671 1.00 0.00 C ATOM 138 CG LYS A 9 8.177 -11.114 -16.203 1.00 0.00 C ATOM 139 CD LYS A 9 7.345 -10.158 -17.073 1.00 0.00 C ATOM 140 CE LYS A 9 6.928 -10.724 -18.442 1.00 0.00 C ATOM 141 NZ LYS A 9 5.672 -11.515 -18.405 1.00 0.00 N ATOM 0 H LYS A 9 6.440 -14.209 -14.275 1.00 0.00 H new ATOM 0 HA LYS A 9 9.140 -13.506 -15.293 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.018 -12.902 -16.516 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.526 -11.969 -15.116 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.583 -10.558 -15.358 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.026 -11.472 -16.786 1.00 0.00 H new ATOM 0 HD2 LYS A 9 6.446 -9.879 -16.523 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.918 -9.245 -17.233 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.807 -9.899 -19.144 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.732 -11.353 -18.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.803 -12.399 -18.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.431 -11.737 -17.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 4.902 -10.963 -18.834 1.00 0.00 H new ATOM 170 N ASN A 11 10.062 -9.388 -10.885 1.00 0.00 N ATOM 171 CA ASN A 11 9.597 -8.042 -10.543 1.00 0.00 C ATOM 172 C ASN A 11 10.014 -7.032 -11.612 1.00 0.00 C ATOM 173 O ASN A 11 9.218 -6.629 -12.463 1.00 0.00 O ATOM 174 CB ASN A 11 10.169 -7.637 -9.171 1.00 0.00 C ATOM 175 CG ASN A 11 9.498 -8.379 -8.017 1.00 0.00 C ATOM 176 OD1 ASN A 11 9.943 -9.454 -7.620 1.00 0.00 O ATOM 177 ND2 ASN A 11 8.412 -7.842 -7.473 1.00 0.00 N ATOM 0 HA ASN A 11 8.508 -8.047 -10.495 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.240 -7.837 -9.154 1.00 0.00 H new ATOM 0 HB3 ASN A 11 10.043 -6.563 -9.031 1.00 0.00 H new ATOM 0 HD21 ASN A 11 7.932 -8.322 -6.712 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.058 -6.949 -7.816 1.00 0.00 H new ATOM 184 N SER A 12 11.287 -6.644 -11.593 1.00 0.00 N ATOM 185 CA SER A 12 11.855 -5.683 -12.526 1.00 0.00 C ATOM 186 C SER A 12 11.742 -6.189 -13.970 1.00 0.00 C ATOM 187 O SER A 12 11.726 -5.387 -14.900 1.00 0.00 O ATOM 188 CB SER A 12 13.317 -5.425 -12.129 1.00 0.00 C ATOM 189 OG SER A 12 13.443 -5.285 -10.715 1.00 0.00 O ATOM 0 H SER A 12 11.962 -6.997 -10.915 1.00 0.00 H new ATOM 0 HA SER A 12 11.300 -4.746 -12.479 1.00 0.00 H new ATOM 0 HB2 SER A 12 13.943 -6.248 -12.474 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.678 -4.522 -12.622 1.00 0.00 H new ATOM 0 HG SER A 12 14.382 -5.123 -10.485 1.00 0.00 H new ATOM 215 N TRP A 14 9.324 -6.910 -15.714 1.00 0.00 N ATOM 216 CA TRP A 14 8.269 -6.239 -16.469 1.00 0.00 C ATOM 217 C TRP A 14 8.759 -5.085 -17.365 1.00 0.00 C ATOM 218 O TRP A 14 7.998 -4.686 -18.253 1.00 0.00 O ATOM 219 CB TRP A 14 7.195 -5.736 -15.491 1.00 0.00 C ATOM 220 CG TRP A 14 6.062 -6.675 -15.226 1.00 0.00 C ATOM 221 CD1 TRP A 14 5.242 -7.230 -16.147 1.00 0.00 C ATOM 222 CD2 TRP A 14 5.549 -7.105 -13.937 1.00 0.00 C ATOM 223 NE1 TRP A 14 4.271 -7.983 -15.514 1.00 0.00 N ATOM 224 CE2 TRP A 14 4.402 -7.925 -14.142 1.00 0.00 C ATOM 225 CE3 TRP A 14 5.928 -6.839 -12.610 1.00 0.00 C ATOM 226 CZ2 TRP A 14 3.661 -8.449 -13.071 1.00 0.00 C ATOM 227 CZ3 TRP A 14 5.213 -7.377 -11.533 1.00 0.00 C ATOM 228 CH2 TRP A 14 4.073 -8.173 -11.755 1.00 0.00 C ATOM 0 HA TRP A 14 7.859 -6.980 -17.156 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.677 -5.502 -14.542 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.785 -4.804 -15.879 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.332 -7.104 -17.216 1.00 0.00 H new ATOM 0 HE1 TRP A 14 3.549 -8.514 -16.000 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.784 -6.210 -12.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.787 -9.056 -13.255 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.539 -7.180 -10.522 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.517 -8.570 -10.918 1.00 0.00 H new ATOM 239 N THR A 15 9.953 -4.518 -17.152 1.00 0.00 N ATOM 240 CA THR A 15 10.381 -3.346 -17.926 1.00 0.00 C ATOM 241 C THR A 15 10.797 -3.739 -19.354 1.00 0.00 C ATOM 242 O THR A 15 11.214 -4.898 -19.595 1.00 0.00 O ATOM 243 CB THR A 15 11.425 -2.496 -17.175 1.00 0.00 C ATOM 244 OG1 THR A 15 12.581 -3.231 -16.817 1.00 0.00 O ATOM 245 CG2 THR A 15 10.812 -1.877 -15.909 1.00 0.00 C ATOM 246 OXT THR A 15 10.666 -2.887 -20.263 1.00 0.00 O ATOM 0 H THR A 15 10.630 -4.845 -16.462 1.00 0.00 H new ATOM 0 HA THR A 15 9.520 -2.687 -18.039 1.00 0.00 H new ATOM 0 HB THR A 15 11.730 -1.712 -17.868 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.343 -3.912 -16.153 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.565 -1.281 -15.394 1.00 0.00 H new ATOM 0 HG22 THR A 15 9.972 -1.240 -16.186 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.463 -2.671 -15.248 1.00 0.00 H new