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 21:sc= 0.734 USER MOD Single : A 6 HIS : no HD1:sc= -0.597 X(o=-0.6,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.848 -2.773 -0.930 1.00 0.00 N ATOM 40 CA SER A 4 3.443 -3.152 0.342 1.00 0.00 C ATOM 41 C SER A 4 4.644 -2.271 0.630 1.00 0.00 C ATOM 42 O SER A 4 5.220 -1.661 -0.270 1.00 0.00 O ATOM 43 CB SER A 4 3.884 -4.615 0.320 1.00 0.00 C ATOM 44 OG SER A 4 3.076 -5.335 -0.601 1.00 0.00 O ATOM 0 HA SER A 4 2.693 -3.022 1.123 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.933 -4.686 0.034 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.795 -5.049 1.316 1.00 0.00 H new ATOM 0 HG SER A 4 2.668 -4.710 -1.236 1.00 0.00 H new ATOM 50 N TRP A 5 4.998 -2.193 1.902 1.00 0.00 N ATOM 51 CA TRP A 5 6.115 -1.364 2.315 1.00 0.00 C ATOM 52 C TRP A 5 7.381 -2.187 2.516 1.00 0.00 C ATOM 53 O TRP A 5 7.343 -3.325 2.983 1.00 0.00 O ATOM 54 CB TRP A 5 5.776 -0.655 3.620 1.00 0.00 C ATOM 55 CG TRP A 5 6.479 0.656 3.660 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.133 1.737 2.932 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.643 1.036 4.441 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.012 2.768 3.220 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.963 2.381 4.148 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.442 0.348 5.367 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.045 3.023 4.756 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.527 0.988 5.981 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.829 2.322 5.677 1.00 0.00 C ATOM 0 H TRP A 5 4.531 -2.690 2.661 1.00 0.00 H new ATOM 0 HA TRP A 5 6.296 -0.637 1.523 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.699 -0.506 3.698 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.076 -1.268 4.470 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.307 1.790 2.239 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.964 3.697 2.801 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.219 -0.681 5.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.273 4.051 4.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.134 0.449 6.693 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.667 2.808 6.154 1.00 0.00 H new ATOM 74 N HIS A 6 8.505 -1.576 2.164 1.00 0.00 N ATOM 75 CA HIS A 6 9.804 -2.218 2.304 1.00 0.00 C ATOM 76 C HIS A 6 10.803 -1.235 2.908 1.00 0.00 C ATOM 77 O HIS A 6 11.544 -1.566 3.834 1.00 0.00 O ATOM 78 CB HIS A 6 10.315 -2.687 0.937 1.00 0.00 C ATOM 79 CG HIS A 6 10.038 -4.158 0.749 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.255 -4.797 -0.461 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.564 -5.128 1.602 1.00 0.00 C ATOM 82 CE1 HIS A 6 9.915 -6.089 -0.306 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.487 -6.344 0.932 1.00 0.00 N ATOM 0 H HIS A 6 8.542 -0.633 1.778 1.00 0.00 H new ATOM 0 HA HIS A 6 9.698 -3.082 2.960 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.831 -2.115 0.145 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.386 -2.499 0.858 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.293 -4.969 2.635 1.00 0.00 H new ATOM 0 HE1 HIS A 6 9.980 -6.830 -1.089 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.171 -7.239 1.306 1.00 0.00 H new ATOM 91 N ARG A 7 10.809 -0.018 2.372 1.00 0.00 N ATOM 92 CA ARG A 7 11.712 1.021 2.857 1.00 0.00 C ATOM 93 C ARG A 7 11.480 2.323 2.085 1.00 0.00 C ATOM 94 O ARG A 7 10.913 2.307 0.992 1.00 0.00 O ATOM 95 CB ARG A 7 13.175 0.581 2.692 1.00 0.00 C ATOM 96 CG ARG A 7 13.795 0.339 4.068 1.00 0.00 C ATOM 97 CD ARG A 7 15.063 -0.501 3.919 1.00 0.00 C ATOM 98 NE ARG A 7 15.538 -0.948 5.230 1.00 0.00 N ATOM 99 CZ ARG A 7 16.461 -1.911 5.364 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.988 -2.498 4.316 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.842 -2.270 6.559 1.00 0.00 N ATOM 0 H ARG A 7 10.202 0.272 1.605 1.00 0.00 H new ATOM 0 HA ARG A 7 11.508 1.187 3.915 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.227 -0.329 2.093 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.738 1.347 2.158 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.031 1.291 4.544 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.082 -0.172 4.714 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.862 -1.364 3.285 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.838 0.084 3.425 1.00 0.00 H new ATOM 0 HE ARG A 7 15.154 -0.512 6.069 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.697 -2.224 3.378 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.689 -3.229 4.439 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.438 -1.819 7.380 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.544 -3.002 6.672 1.00 0.00 H new ATOM 115 N PRO A 8 11.916 3.470 2.635 1.00 0.00 N ATOM 116 CA PRO A 8 11.741 4.771 1.965 1.00 0.00 C ATOM 117 C PRO A 8 12.801 5.031 0.900 1.00 0.00 C ATOM 118 O PRO A 8 13.519 6.030 0.940 1.00 0.00 O ATOM 119 CB PRO A 8 11.878 5.752 3.117 1.00 0.00 C ATOM 120 CG PRO A 8 12.686 5.055 4.207 1.00 0.00 C ATOM 121 CD PRO A 8 12.603 3.548 3.946 1.00 0.00 C ATOM 0 HA PRO A 8 10.796 4.841 1.427 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.379 6.663 2.789 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.897 6.045 3.492 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.723 5.391 4.190 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.289 5.296 5.193 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.592 3.090 3.911 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.041 3.034 4.726 1.00 0.00 H new