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= 0.762 USER MOD Single : A 6 HIS : no HD1:sc= -0.5 X(o=-0.5,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.269 -2.094 -0.458 1.00 0.00 N ATOM 40 CA SER A 4 3.200 -2.853 0.372 1.00 0.00 C ATOM 41 C SER A 4 4.411 -1.999 0.717 1.00 0.00 C ATOM 42 O SER A 4 4.853 -1.170 -0.079 1.00 0.00 O ATOM 43 CB SER A 4 3.665 -4.117 -0.352 1.00 0.00 C ATOM 44 OG SER A 4 2.677 -4.512 -1.294 1.00 0.00 O ATOM 0 HA SER A 4 2.681 -3.139 1.287 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.612 -3.932 -0.858 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.839 -4.918 0.367 1.00 0.00 H new ATOM 0 HG SER A 4 2.109 -3.744 -1.513 1.00 0.00 H new ATOM 50 N TRP A 5 4.936 -2.203 1.919 1.00 0.00 N ATOM 51 CA TRP A 5 6.087 -1.437 2.370 1.00 0.00 C ATOM 52 C TRP A 5 7.367 -2.260 2.291 1.00 0.00 C ATOM 53 O TRP A 5 7.339 -3.486 2.182 1.00 0.00 O ATOM 54 CB TRP A 5 5.886 -0.974 3.814 1.00 0.00 C ATOM 55 CG TRP A 5 6.524 0.362 3.992 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.066 1.511 3.453 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.724 0.701 4.734 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.913 2.543 3.822 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.952 2.091 4.615 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.627 -0.058 5.494 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.044 2.707 5.230 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.725 0.555 6.115 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.934 1.936 5.983 1.00 0.00 C ATOM 0 H TRP A 5 4.586 -2.885 2.592 1.00 0.00 H new ATOM 0 HA TRP A 5 6.181 -0.573 1.712 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.822 -0.917 4.046 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.324 -1.695 4.504 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.185 1.610 2.836 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.786 3.516 3.543 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.475 -1.122 5.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.200 3.771 5.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.413 -0.039 6.698 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.782 2.403 6.463 1.00 0.00 H new ATOM 74 N HIS A 6 8.489 -1.553 2.352 1.00 0.00 N ATOM 75 CA HIS A 6 9.799 -2.186 2.297 1.00 0.00 C ATOM 76 C HIS A 6 10.842 -1.235 2.876 1.00 0.00 C ATOM 77 O HIS A 6 11.652 -1.611 3.722 1.00 0.00 O ATOM 78 CB HIS A 6 10.164 -2.530 0.842 1.00 0.00 C ATOM 79 CG HIS A 6 10.389 -4.013 0.704 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.357 -4.540 -0.136 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.773 -5.091 1.290 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.298 -5.880 -0.033 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.349 -6.269 0.824 1.00 0.00 N ATOM 0 H HIS A 6 8.517 -0.537 2.440 1.00 0.00 H new ATOM 0 HA HIS A 6 9.776 -3.107 2.880 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.365 -2.211 0.173 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.062 -1.988 0.546 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.965 -5.034 2.004 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.939 -6.558 -0.576 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.100 -7.224 1.081 1.00 0.00 H new ATOM 91 N ARG A 7 10.794 0.011 2.408 1.00 0.00 N ATOM 92 CA ARG A 7 11.721 1.044 2.872 1.00 0.00 C ATOM 93 C ARG A 7 11.507 2.335 2.075 1.00 0.00 C ATOM 94 O ARG A 7 10.988 2.298 0.959 1.00 0.00 O ATOM 95 CB ARG A 7 13.177 0.588 2.706 1.00 0.00 C ATOM 96 CG ARG A 7 13.756 0.207 4.070 1.00 0.00 C ATOM 97 CD ARG A 7 14.736 -0.959 3.911 1.00 0.00 C ATOM 98 NE ARG A 7 14.368 -2.064 4.798 1.00 0.00 N ATOM 99 CZ ARG A 7 15.229 -3.041 5.115 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.454 -3.048 4.644 1.00 0.00 N ATOM 101 NH2 ARG A 7 14.843 -4.003 5.907 1.00 0.00 N ATOM 0 H ARG A 7 10.124 0.330 1.708 1.00 0.00 H new ATOM 0 HA ARG A 7 11.525 1.223 3.929 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.226 -0.264 2.028 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.770 1.386 2.259 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.265 1.064 4.511 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.952 -0.072 4.751 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.738 -1.301 2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.748 -0.624 4.138 1.00 0.00 H new ATOM 0 HE ARG A 7 13.426 -2.091 5.187 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.766 -2.300 4.024 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.094 -3.801 4.898 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.893 -4.007 6.279 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.491 -4.751 6.154 1.00 0.00 H new ATOM 115 N PRO A 8 11.910 3.493 2.626 1.00 0.00 N ATOM 116 CA PRO A 8 11.754 4.782 1.929 1.00 0.00 C ATOM 117 C PRO A 8 12.861 5.036 0.911 1.00 0.00 C ATOM 118 O PRO A 8 13.561 6.048 0.962 1.00 0.00 O ATOM 119 CB PRO A 8 11.829 5.781 3.070 1.00 0.00 C ATOM 120 CG PRO A 8 12.594 5.109 4.205 1.00 0.00 C ATOM 121 CD PRO A 8 12.537 3.598 3.964 1.00 0.00 C ATOM 0 HA PRO A 8 10.834 4.834 1.347 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.335 6.692 2.751 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.830 6.069 3.396 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.627 5.455 4.229 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.151 5.361 5.168 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.530 3.150 3.980 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.946 3.090 4.727 1.00 0.00 H new