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 -43:sc= 0.251 USER MOD Single : A 6 HIS : no HD1:sc= -0.342 X(o=-0.34,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.162 -3.477 -0.663 1.00 0.00 N ATOM 40 CA SER A 4 3.923 -3.961 0.485 1.00 0.00 C ATOM 41 C SER A 4 4.968 -2.936 0.902 1.00 0.00 C ATOM 42 O SER A 4 5.591 -2.283 0.066 1.00 0.00 O ATOM 43 CB SER A 4 4.620 -5.280 0.154 1.00 0.00 C ATOM 44 OG SER A 4 5.309 -5.150 -1.082 1.00 0.00 O ATOM 0 HA SER A 4 3.224 -4.121 1.306 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.319 -5.544 0.947 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.888 -6.086 0.093 1.00 0.00 H new ATOM 0 HG SER A 4 4.742 -4.675 -1.724 1.00 0.00 H new ATOM 50 N TRP A 5 5.142 -2.803 2.210 1.00 0.00 N ATOM 51 CA TRP A 5 6.104 -1.856 2.753 1.00 0.00 C ATOM 52 C TRP A 5 7.530 -2.360 2.546 1.00 0.00 C ATOM 53 O TRP A 5 7.862 -3.498 2.881 1.00 0.00 O ATOM 54 CB TRP A 5 5.839 -1.643 4.240 1.00 0.00 C ATOM 55 CG TRP A 5 6.100 -0.214 4.597 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.412 0.850 4.122 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.109 0.318 5.491 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.939 2.004 4.677 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.989 1.725 5.531 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.104 -0.287 6.265 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.836 2.507 6.319 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.959 0.492 7.062 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.825 1.887 7.089 1.00 0.00 C ATOM 0 H TRP A 5 4.631 -3.338 2.912 1.00 0.00 H new ATOM 0 HA TRP A 5 5.992 -0.908 2.228 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.808 -1.905 4.477 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.478 -2.299 4.831 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.588 0.806 3.425 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.595 2.944 4.480 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.216 -1.361 6.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.728 3.582 6.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.723 0.014 7.657 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.484 2.482 7.703 1.00 0.00 H new ATOM 74 N HIS A 6 8.357 -1.497 1.967 1.00 0.00 N ATOM 75 CA HIS A 6 9.752 -1.842 1.681 1.00 0.00 C ATOM 76 C HIS A 6 10.737 -0.827 2.286 1.00 0.00 C ATOM 77 O HIS A 6 11.936 -1.096 2.354 1.00 0.00 O ATOM 78 CB HIS A 6 9.966 -1.891 0.162 1.00 0.00 C ATOM 79 CG HIS A 6 10.208 -3.309 -0.283 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.907 -3.613 -1.441 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.850 -4.516 0.266 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.947 -4.953 -1.551 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.318 -5.552 -0.537 1.00 0.00 N ATOM 0 H HIS A 6 8.090 -0.554 1.685 1.00 0.00 H new ATOM 0 HA HIS A 6 9.946 -2.815 2.133 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.093 -1.486 -0.349 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.815 -1.266 -0.113 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.291 -4.642 1.181 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.429 -5.480 -2.361 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.205 -6.554 -0.384 1.00 0.00 H new ATOM 91 N ARG A 7 10.218 0.340 2.697 1.00 0.00 N ATOM 92 CA ARG A 7 11.029 1.424 3.284 1.00 0.00 C ATOM 93 C ARG A 7 11.587 2.331 2.185 1.00 0.00 C ATOM 94 O ARG A 7 11.961 1.852 1.114 1.00 0.00 O ATOM 95 CB ARG A 7 12.211 0.917 4.128 1.00 0.00 C ATOM 96 CG ARG A 7 11.728 -0.162 5.087 1.00 0.00 C ATOM 97 CD ARG A 7 12.698 -0.271 6.265 1.00 0.00 C ATOM 98 NE ARG A 7 13.898 -1.016 5.878 1.00 0.00 N ATOM 99 CZ ARG A 7 15.023 -0.984 6.608 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.100 -0.278 7.710 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.061 -1.668 6.212 1.00 0.00 N ATOM 0 H ARG A 7 9.224 0.561 2.633 1.00 0.00 H new ATOM 0 HA ARG A 7 10.353 1.970 3.942 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.990 0.518 3.478 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.653 1.742 4.686 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.728 0.078 5.447 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.659 -1.119 4.569 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.977 0.726 6.607 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.208 -0.769 7.101 1.00 0.00 H new ATOM 0 HE ARG A 7 13.878 -1.577 5.026 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.295 0.261 8.028 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.965 -0.268 8.250 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.012 -2.220 5.355 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.922 -1.651 6.759 1.00 0.00 H new ATOM 115 N PRO A 8 11.668 3.651 2.434 1.00 0.00 N ATOM 116 CA PRO A 8 12.207 4.602 1.440 1.00 0.00 C ATOM 117 C PRO A 8 13.735 4.662 1.442 1.00 0.00 C ATOM 118 O PRO A 8 14.330 5.738 1.517 1.00 0.00 O ATOM 119 CB PRO A 8 11.624 5.923 1.910 1.00 0.00 C ATOM 120 CG PRO A 8 11.321 5.779 3.399 1.00 0.00 C ATOM 121 CD PRO A 8 11.222 4.281 3.700 1.00 0.00 C ATOM 0 HA PRO A 8 11.947 4.326 0.418 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.328 6.737 1.738 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.717 6.163 1.354 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.107 6.240 3.997 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.389 6.284 3.652 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.858 3.996 4.538 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.204 3.989 3.959 1.00 0.00 H new