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 -23:sc= 0.487 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.078 -3.068 -1.070 1.00 0.00 N ATOM 40 CA SER A 4 3.490 -3.259 0.316 1.00 0.00 C ATOM 41 C SER A 4 4.685 -2.378 0.631 1.00 0.00 C ATOM 42 O SER A 4 5.314 -1.809 -0.262 1.00 0.00 O ATOM 43 CB SER A 4 3.859 -4.720 0.573 1.00 0.00 C ATOM 44 OG SER A 4 4.541 -5.240 -0.561 1.00 0.00 O ATOM 0 HA SER A 4 2.654 -2.985 0.960 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.490 -4.797 1.458 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.960 -5.304 0.771 1.00 0.00 H new ATOM 0 HG SER A 4 4.303 -4.717 -1.354 1.00 0.00 H new ATOM 50 N TRP A 5 4.975 -2.257 1.915 1.00 0.00 N ATOM 51 CA TRP A 5 6.078 -1.427 2.359 1.00 0.00 C ATOM 52 C TRP A 5 7.364 -2.235 2.477 1.00 0.00 C ATOM 53 O TRP A 5 7.351 -3.423 2.802 1.00 0.00 O ATOM 54 CB TRP A 5 5.750 -0.813 3.714 1.00 0.00 C ATOM 55 CG TRP A 5 6.420 0.513 3.832 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.009 1.646 3.226 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.612 0.856 4.586 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.876 2.672 3.563 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.884 2.231 4.402 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.475 0.112 5.405 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.977 2.847 5.013 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.574 0.725 6.021 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.827 2.090 5.826 1.00 0.00 C ATOM 0 H TRP A 5 4.463 -2.722 2.665 1.00 0.00 H new ATOM 0 HA TRP A 5 6.226 -0.642 1.618 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.671 -0.699 3.822 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.083 -1.473 4.515 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.146 1.738 2.584 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.783 3.633 3.234 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.291 -0.941 5.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.165 3.899 4.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.230 0.142 6.650 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.677 2.556 6.303 1.00 0.00 H new ATOM 74 N HIS A 6 8.476 -1.562 2.212 1.00 0.00 N ATOM 75 CA HIS A 6 9.789 -2.193 2.287 1.00 0.00 C ATOM 76 C HIS A 6 10.792 -1.217 2.894 1.00 0.00 C ATOM 77 O HIS A 6 11.532 -1.557 3.817 1.00 0.00 O ATOM 78 CB HIS A 6 10.262 -2.613 0.886 1.00 0.00 C ATOM 79 CG HIS A 6 10.204 -4.113 0.752 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.334 -4.908 0.860 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.161 -4.974 0.518 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.948 -6.186 0.693 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.633 -6.283 0.482 1.00 0.00 N ATOM 0 H HIS A 6 8.496 -0.578 1.943 1.00 0.00 H new ATOM 0 HA HIS A 6 9.717 -3.081 2.915 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.635 -2.147 0.126 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.280 -2.263 0.717 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.131 -4.680 0.382 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.620 -7.031 0.726 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.091 -7.133 0.328 1.00 0.00 H new ATOM 91 N ARG A 7 10.799 0.003 2.365 1.00 0.00 N ATOM 92 CA ARG A 7 11.705 1.041 2.854 1.00 0.00 C ATOM 93 C ARG A 7 11.518 2.333 2.048 1.00 0.00 C ATOM 94 O ARG A 7 11.040 2.297 0.913 1.00 0.00 O ATOM 95 CB ARG A 7 13.168 0.583 2.739 1.00 0.00 C ATOM 96 CG ARG A 7 13.718 0.255 4.129 1.00 0.00 C ATOM 97 CD ARG A 7 14.760 -0.861 4.023 1.00 0.00 C ATOM 98 NE ARG A 7 15.869 -0.623 4.949 1.00 0.00 N ATOM 99 CZ ARG A 7 17.040 -1.266 4.836 1.00 0.00 C ATOM 100 NH1 ARG A 7 17.249 -2.141 3.882 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.992 -1.016 5.693 1.00 0.00 N ATOM 0 H ARG A 7 10.191 0.298 1.601 1.00 0.00 H new ATOM 0 HA ARG A 7 11.469 1.227 3.902 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.235 -0.294 2.095 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.769 1.366 2.275 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.167 1.144 4.572 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.906 -0.054 4.788 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.295 -1.822 4.244 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.138 -0.917 3.002 1.00 0.00 H new ATOM 0 HE ARG A 7 15.747 0.053 5.703 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.512 -2.344 3.206 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.148 -2.618 3.816 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.841 -0.337 6.439 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.887 -1.499 5.617 1.00 0.00 H new ATOM 115 N PRO A 8 11.894 3.491 2.618 1.00 0.00 N ATOM 116 CA PRO A 8 11.757 4.784 1.923 1.00 0.00 C ATOM 117 C PRO A 8 12.917 5.063 0.973 1.00 0.00 C ATOM 118 O PRO A 8 13.601 6.082 1.077 1.00 0.00 O ATOM 119 CB PRO A 8 11.753 5.772 3.077 1.00 0.00 C ATOM 120 CG PRO A 8 12.466 5.102 4.248 1.00 0.00 C ATOM 121 CD PRO A 8 12.471 3.593 3.978 1.00 0.00 C ATOM 0 HA PRO A 8 10.871 4.830 1.290 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.260 6.695 2.795 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.732 6.040 3.350 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.485 5.478 4.343 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.955 5.323 5.185 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.479 3.180 4.020 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.873 3.051 4.711 1.00 0.00 H new