USER MOD reduce.3.24.130724 H: found=0, std=0, add=42, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 42 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 4 SER OG : rot 36:sc= 0.108 USER MOD Single : A 6 HIS : no HD1:sc= -0.527 X(o=-0.53,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 1.383 -2.299 1.983 1.00 0.00 N ATOM 40 CA SER A 4 2.629 -2.677 1.321 1.00 0.00 C ATOM 41 C SER A 4 3.757 -1.743 1.734 1.00 0.00 C ATOM 42 O SER A 4 3.584 -0.525 1.793 1.00 0.00 O ATOM 43 CB SER A 4 2.470 -2.622 -0.199 1.00 0.00 C ATOM 44 OG SER A 4 1.401 -3.472 -0.591 1.00 0.00 O ATOM 0 HA SER A 4 2.871 -3.696 1.623 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.272 -1.599 -0.519 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.395 -2.934 -0.684 1.00 0.00 H new ATOM 0 HG SER A 4 0.694 -3.442 0.087 1.00 0.00 H new ATOM 50 N TRP A 5 4.916 -2.327 2.023 1.00 0.00 N ATOM 51 CA TRP A 5 6.063 -1.536 2.432 1.00 0.00 C ATOM 52 C TRP A 5 7.366 -2.317 2.298 1.00 0.00 C ATOM 53 O TRP A 5 7.378 -3.545 2.213 1.00 0.00 O ATOM 54 CB TRP A 5 5.908 -1.085 3.884 1.00 0.00 C ATOM 55 CG TRP A 5 6.426 0.303 4.003 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.900 1.363 3.368 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.564 0.788 4.759 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.638 2.490 3.696 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.680 2.182 4.555 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.493 0.158 5.597 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.692 2.925 5.166 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.512 0.899 6.214 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.611 2.282 6.000 1.00 0.00 C ATOM 0 H TRP A 5 5.081 -3.333 1.981 1.00 0.00 H new ATOM 0 HA TRP A 5 6.105 -0.670 1.772 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.861 -1.126 4.184 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.456 -1.753 4.549 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.044 1.341 2.710 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.439 3.428 3.348 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.424 -0.906 5.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.764 3.989 4.995 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.224 0.402 6.857 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.396 2.849 6.479 1.00 0.00 H new ATOM 74 N HIS A 6 8.463 -1.567 2.291 1.00 0.00 N ATOM 75 CA HIS A 6 9.796 -2.145 2.184 1.00 0.00 C ATOM 76 C HIS A 6 10.799 -1.195 2.829 1.00 0.00 C ATOM 77 O HIS A 6 11.598 -1.586 3.681 1.00 0.00 O ATOM 78 CB HIS A 6 10.170 -2.370 0.709 1.00 0.00 C ATOM 79 CG HIS A 6 10.428 -3.834 0.459 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.283 -4.273 -0.539 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.949 -4.967 1.068 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.293 -5.618 -0.501 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.496 -6.093 0.461 1.00 0.00 N ATOM 0 H HIS A 6 8.453 -0.549 2.359 1.00 0.00 H new ATOM 0 HA HIS A 6 9.811 -3.108 2.694 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.365 -2.019 0.064 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.057 -1.788 0.457 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.253 -4.982 1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.874 -6.238 -1.167 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.326 -7.070 0.699 1.00 0.00 H new ATOM 91 N ARG A 7 10.730 0.071 2.414 1.00 0.00 N ATOM 92 CA ARG A 7 11.612 1.118 2.945 1.00 0.00 C ATOM 93 C ARG A 7 11.554 2.358 2.045 1.00 0.00 C ATOM 94 O ARG A 7 11.262 2.251 0.854 1.00 0.00 O ATOM 95 CB ARG A 7 13.072 0.640 3.039 1.00 0.00 C ATOM 96 CG ARG A 7 13.421 0.352 4.500 1.00 0.00 C ATOM 97 CD ARG A 7 14.465 -0.764 4.570 1.00 0.00 C ATOM 98 NE ARG A 7 15.089 -0.805 5.895 1.00 0.00 N ATOM 99 CZ ARG A 7 14.437 -1.254 6.976 1.00 0.00 C ATOM 100 NH1 ARG A 7 13.201 -1.685 6.896 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.045 -1.264 8.131 1.00 0.00 N ATOM 0 H ARG A 7 10.070 0.399 1.709 1.00 0.00 H new ATOM 0 HA ARG A 7 11.262 1.361 3.948 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.211 -0.258 2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.741 1.401 2.637 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.806 1.254 4.977 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.525 0.060 5.047 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.995 -1.723 4.354 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.228 -0.604 3.808 1.00 0.00 H new ATOM 0 HE ARG A 7 16.051 -0.481 5.998 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.717 -1.683 5.998 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.723 -2.023 7.732 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.007 -0.932 8.204 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.558 -1.604 8.961 1.00 0.00 H new ATOM 115 N PRO A 8 11.836 3.549 2.597 1.00 0.00 N ATOM 116 CA PRO A 8 11.815 4.794 1.814 1.00 0.00 C ATOM 117 C PRO A 8 13.114 5.022 1.053 1.00 0.00 C ATOM 118 O PRO A 8 13.789 6.037 1.223 1.00 0.00 O ATOM 119 CB PRO A 8 11.618 5.851 2.888 1.00 0.00 C ATOM 120 CG PRO A 8 12.125 5.259 4.199 1.00 0.00 C ATOM 121 CD PRO A 8 12.193 3.739 4.022 1.00 0.00 C ATOM 0 HA PRO A 8 11.045 4.795 1.042 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.166 6.760 2.639 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.566 6.125 2.970 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.108 5.661 4.446 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.458 5.520 5.021 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.188 3.352 4.243 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.496 3.225 4.684 1.00 0.00 H new