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 -22:sc= 0.719 USER MOD Single : A 6 HIS : no HD1:sc=-0.00997 X(o=-0.01,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.137 -2.103 -0.228 1.00 0.00 N ATOM 40 CA SER A 4 3.187 -2.887 0.416 1.00 0.00 C ATOM 41 C SER A 4 4.378 -2.001 0.752 1.00 0.00 C ATOM 42 O SER A 4 4.767 -1.133 -0.029 1.00 0.00 O ATOM 43 CB SER A 4 3.648 -4.027 -0.495 1.00 0.00 C ATOM 44 OG SER A 4 3.401 -3.675 -1.851 1.00 0.00 O ATOM 0 HA SER A 4 2.777 -3.308 1.334 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.710 -4.221 -0.345 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.118 -4.946 -0.244 1.00 0.00 H new ATOM 0 HG SER A 4 2.701 -2.990 -1.889 1.00 0.00 H new ATOM 50 N TRP A 5 4.946 -2.227 1.932 1.00 0.00 N ATOM 51 CA TRP A 5 6.084 -1.437 2.373 1.00 0.00 C ATOM 52 C TRP A 5 7.366 -2.262 2.383 1.00 0.00 C ATOM 53 O TRP A 5 7.343 -3.487 2.501 1.00 0.00 O ATOM 54 CB TRP A 5 5.841 -0.888 3.780 1.00 0.00 C ATOM 55 CG TRP A 5 6.463 0.461 3.885 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.018 1.561 3.247 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.635 0.863 4.642 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.844 2.625 3.566 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.858 2.243 4.427 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.515 0.171 5.487 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.923 2.912 5.033 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.586 0.838 6.099 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.791 2.206 5.872 1.00 0.00 C ATOM 0 H TRP A 5 4.640 -2.942 2.591 1.00 0.00 H new ATOM 0 HA TRP A 5 6.198 -0.615 1.667 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.772 -0.827 3.981 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.268 -1.559 4.525 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.159 1.605 2.594 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.721 3.573 3.211 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.367 -0.883 5.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.075 3.966 4.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.256 0.295 6.749 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.618 2.714 6.345 1.00 0.00 H new ATOM 74 N HIS A 6 8.484 -1.556 2.271 1.00 0.00 N ATOM 75 CA HIS A 6 9.799 -2.187 2.277 1.00 0.00 C ATOM 76 C HIS A 6 10.815 -1.224 2.885 1.00 0.00 C ATOM 77 O HIS A 6 11.580 -1.584 3.780 1.00 0.00 O ATOM 78 CB HIS A 6 10.226 -2.555 0.845 1.00 0.00 C ATOM 79 CG HIS A 6 10.348 -4.051 0.714 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.567 -4.678 0.508 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.412 -5.054 0.756 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.334 -6.001 0.435 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.037 -6.285 0.580 1.00 0.00 N ATOM 0 H HIS A 6 8.507 -0.541 2.174 1.00 0.00 H new ATOM 0 HA HIS A 6 9.753 -3.100 2.871 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.495 -2.177 0.130 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.179 -2.082 0.607 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.352 -4.910 0.903 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.103 -6.743 0.278 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.599 -7.206 0.565 1.00 0.00 H new ATOM 91 N ARG A 7 10.797 0.010 2.387 1.00 0.00 N ATOM 92 CA ARG A 7 11.703 1.049 2.878 1.00 0.00 C ATOM 93 C ARG A 7 11.523 2.329 2.052 1.00 0.00 C ATOM 94 O ARG A 7 11.064 2.276 0.911 1.00 0.00 O ATOM 95 CB ARG A 7 13.169 0.592 2.794 1.00 0.00 C ATOM 96 CG ARG A 7 13.722 0.369 4.204 1.00 0.00 C ATOM 97 CD ARG A 7 15.022 -0.432 4.127 1.00 0.00 C ATOM 98 NE ARG A 7 15.880 -0.137 5.278 1.00 0.00 N ATOM 99 CZ ARG A 7 15.608 -0.601 6.507 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.554 -1.348 6.734 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.407 -0.304 7.495 1.00 0.00 N ATOM 0 H ARG A 7 10.167 0.316 1.645 1.00 0.00 H new ATOM 0 HA ARG A 7 11.459 1.243 3.922 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.240 -0.329 2.215 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.765 1.342 2.274 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.903 1.328 4.690 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.991 -0.164 4.812 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.797 -1.498 4.098 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.549 -0.192 3.203 1.00 0.00 H new ATOM 0 HE ARG A 7 16.710 0.439 5.140 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.923 -1.586 5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.365 -1.691 7.676 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.229 0.276 7.329 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.209 -0.652 8.433 1.00 0.00 H new ATOM 115 N PRO A 8 11.881 3.495 2.614 1.00 0.00 N ATOM 116 CA PRO A 8 11.746 4.778 1.902 1.00 0.00 C ATOM 117 C PRO A 8 12.920 5.056 0.971 1.00 0.00 C ATOM 118 O PRO A 8 13.596 6.080 1.079 1.00 0.00 O ATOM 119 CB PRO A 8 11.706 5.779 3.043 1.00 0.00 C ATOM 120 CG PRO A 8 12.399 5.128 4.237 1.00 0.00 C ATOM 121 CD PRO A 8 12.437 3.617 3.979 1.00 0.00 C ATOM 0 HA PRO A 8 10.873 4.808 1.250 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.211 6.703 2.762 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.677 6.040 3.290 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.408 5.522 4.357 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.860 5.346 5.159 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.452 3.224 4.037 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.840 3.069 4.708 1.00 0.00 H new