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 39:sc= 0.0989 USER MOD Single : A 6 HIS : no HD1:sc= -0.501 X(o=-0.5,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.341 -2.468 -0.589 1.00 0.00 N ATOM 40 CA SER A 4 3.157 -3.097 0.447 1.00 0.00 C ATOM 41 C SER A 4 4.324 -2.200 0.823 1.00 0.00 C ATOM 42 O SER A 4 4.706 -1.298 0.077 1.00 0.00 O ATOM 43 CB SER A 4 3.697 -4.444 -0.035 1.00 0.00 C ATOM 44 OG SER A 4 2.608 -5.294 -0.368 1.00 0.00 O ATOM 0 HA SER A 4 2.524 -3.255 1.320 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.341 -4.301 -0.903 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.307 -4.903 0.742 1.00 0.00 H new ATOM 0 HG SER A 4 1.910 -4.771 -0.815 1.00 0.00 H new ATOM 50 N TRP A 5 4.876 -2.451 2.003 1.00 0.00 N ATOM 51 CA TRP A 5 5.990 -1.660 2.496 1.00 0.00 C ATOM 52 C TRP A 5 7.322 -2.342 2.213 1.00 0.00 C ATOM 53 O TRP A 5 7.380 -3.512 1.836 1.00 0.00 O ATOM 54 CB TRP A 5 5.856 -1.454 4.004 1.00 0.00 C ATOM 55 CG TRP A 5 6.439 -0.135 4.374 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.848 1.059 4.163 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.716 0.141 5.008 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.684 2.059 4.632 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.851 1.539 5.162 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.759 -0.683 5.458 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.988 2.101 5.747 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.901 -0.125 6.046 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.018 1.265 6.191 1.00 0.00 C ATOM 0 H TRP A 5 4.570 -3.193 2.632 1.00 0.00 H new ATOM 0 HA TRP A 5 5.968 -0.700 1.979 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.807 -1.496 4.297 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.368 -2.254 4.539 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.882 1.210 3.704 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.466 3.055 4.592 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.680 -1.755 5.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.071 3.172 5.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.697 -0.769 6.390 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.902 1.689 6.645 1.00 0.00 H new ATOM 74 N HIS A 6 8.394 -1.583 2.411 1.00 0.00 N ATOM 75 CA HIS A 6 9.742 -2.084 2.191 1.00 0.00 C ATOM 76 C HIS A 6 10.743 -1.142 2.857 1.00 0.00 C ATOM 77 O HIS A 6 11.453 -1.517 3.790 1.00 0.00 O ATOM 78 CB HIS A 6 10.039 -2.174 0.685 1.00 0.00 C ATOM 79 CG HIS A 6 10.400 -3.589 0.312 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.211 -3.885 -0.772 1.00 0.00 N ATOM 81 CD2 HIS A 6 10.062 -4.796 0.867 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.333 -5.223 -0.834 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.651 -5.828 0.144 1.00 0.00 N ATOM 0 H HIS A 6 8.353 -0.613 2.725 1.00 0.00 H new ATOM 0 HA HIS A 6 9.828 -3.081 2.624 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.168 -1.850 0.115 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.857 -1.502 0.427 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.433 -4.926 1.735 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.911 -5.745 -1.582 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.578 -6.830 0.322 1.00 0.00 H new ATOM 91 N ARG A 7 10.770 0.094 2.365 1.00 0.00 N ATOM 92 CA ARG A 7 11.663 1.123 2.902 1.00 0.00 C ATOM 93 C ARG A 7 11.625 2.367 2.006 1.00 0.00 C ATOM 94 O ARG A 7 11.372 2.260 0.806 1.00 0.00 O ATOM 95 CB ARG A 7 13.113 0.617 2.995 1.00 0.00 C ATOM 96 CG ARG A 7 13.445 0.258 4.449 1.00 0.00 C ATOM 97 CD ARG A 7 14.290 1.368 5.078 1.00 0.00 C ATOM 98 NE ARG A 7 15.311 0.802 5.960 1.00 0.00 N ATOM 99 CZ ARG A 7 16.367 0.124 5.488 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.535 -0.062 4.200 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.244 -0.360 6.325 1.00 0.00 N ATOM 0 H ARG A 7 10.183 0.410 1.593 1.00 0.00 H new ATOM 0 HA ARG A 7 11.316 1.371 3.905 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.245 -0.256 2.356 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.799 1.383 2.634 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.526 0.122 5.018 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.986 -0.688 4.485 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.765 1.959 4.295 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.649 2.045 5.643 1.00 0.00 H new ATOM 0 HE ARG A 7 15.216 0.927 6.968 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.855 0.312 3.538 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.345 -0.581 3.861 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.122 -0.221 7.328 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.051 -0.877 5.976 1.00 0.00 H new ATOM 115 N PRO A 8 11.875 3.564 2.566 1.00 0.00 N ATOM 116 CA PRO A 8 11.861 4.814 1.784 1.00 0.00 C ATOM 117 C PRO A 8 13.205 5.126 1.132 1.00 0.00 C ATOM 118 O PRO A 8 13.697 6.252 1.192 1.00 0.00 O ATOM 119 CB PRO A 8 11.539 5.847 2.848 1.00 0.00 C ATOM 120 CG PRO A 8 11.982 5.268 4.190 1.00 0.00 C ATOM 121 CD PRO A 8 12.176 3.760 4.002 1.00 0.00 C ATOM 0 HA PRO A 8 11.159 4.775 0.951 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.057 6.784 2.644 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.472 6.069 2.858 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.909 5.735 4.521 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.234 5.465 4.958 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.192 3.450 4.248 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.504 3.184 4.638 1.00 0.00 H new