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 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.0535 X(o=-0.053,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.408 -3.441 -0.846 1.00 0.00 N ATOM 40 CA SER A 4 3.841 -3.665 0.526 1.00 0.00 C ATOM 41 C SER A 4 5.100 -2.871 0.805 1.00 0.00 C ATOM 42 O SER A 4 6.066 -2.905 0.043 1.00 0.00 O ATOM 43 CB SER A 4 4.105 -5.148 0.783 1.00 0.00 C ATOM 44 OG SER A 4 4.063 -5.396 2.182 1.00 0.00 O ATOM 0 HA SER A 4 3.043 -3.335 1.192 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.359 -5.756 0.271 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.078 -5.431 0.381 1.00 0.00 H new ATOM 0 HG SER A 4 4.230 -6.347 2.351 1.00 0.00 H new ATOM 50 N TRP A 5 5.056 -2.135 1.900 1.00 0.00 N ATOM 51 CA TRP A 5 6.171 -1.296 2.287 1.00 0.00 C ATOM 52 C TRP A 5 7.421 -2.107 2.603 1.00 0.00 C ATOM 53 O TRP A 5 7.379 -3.112 3.313 1.00 0.00 O ATOM 54 CB TRP A 5 5.805 -0.470 3.512 1.00 0.00 C ATOM 55 CG TRP A 5 6.542 0.818 3.450 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.277 1.808 2.576 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.666 1.259 4.253 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.170 2.845 2.796 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.048 2.550 3.825 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.380 0.667 5.305 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.110 3.231 4.426 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.445 1.346 5.912 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.811 2.626 5.473 1.00 0.00 C ATOM 0 H TRP A 5 4.259 -2.102 2.536 1.00 0.00 H new ATOM 0 HA TRP A 5 6.387 -0.647 1.438 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.730 -0.290 3.540 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.062 -1.010 4.423 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.498 1.796 1.828 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.179 3.716 2.266 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.107 -0.319 5.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.387 4.217 4.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.987 0.881 6.722 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.634 3.144 5.943 1.00 0.00 H new ATOM 74 N HIS A 6 8.538 -1.626 2.070 1.00 0.00 N ATOM 75 CA HIS A 6 9.830 -2.263 2.285 1.00 0.00 C ATOM 76 C HIS A 6 10.799 -1.260 2.907 1.00 0.00 C ATOM 77 O HIS A 6 11.541 -1.581 3.834 1.00 0.00 O ATOM 78 CB HIS A 6 10.404 -2.766 0.958 1.00 0.00 C ATOM 79 CG HIS A 6 10.033 -4.212 0.763 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.471 -5.209 1.618 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.263 -4.841 -0.184 1.00 0.00 C ATOM 82 CE1 HIS A 6 9.967 -6.375 1.175 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.222 -6.207 0.079 1.00 0.00 N ATOM 0 H HIS A 6 8.574 -0.793 1.483 1.00 0.00 H new ATOM 0 HA HIS A 6 9.694 -3.110 2.957 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.019 -2.167 0.133 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.488 -2.654 0.954 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.765 -4.351 -1.007 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.143 -7.330 1.648 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.729 -6.926 -0.451 1.00 0.00 H new ATOM 91 N ARG A 7 10.778 -0.038 2.381 1.00 0.00 N ATOM 92 CA ARG A 7 11.650 1.018 2.882 1.00 0.00 C ATOM 93 C ARG A 7 11.399 2.328 2.131 1.00 0.00 C ATOM 94 O ARG A 7 10.741 2.338 1.091 1.00 0.00 O ATOM 95 CB ARG A 7 13.119 0.615 2.713 1.00 0.00 C ATOM 96 CG ARG A 7 13.707 0.261 4.077 1.00 0.00 C ATOM 97 CD ARG A 7 14.716 -0.878 3.926 1.00 0.00 C ATOM 98 NE ARG A 7 14.182 -2.115 4.497 1.00 0.00 N ATOM 99 CZ ARG A 7 14.166 -2.342 5.818 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.630 -1.455 6.667 1.00 0.00 N ATOM 101 NH2 ARG A 7 13.679 -3.466 6.269 1.00 0.00 N ATOM 0 H ARG A 7 10.170 0.243 1.612 1.00 0.00 H new ATOM 0 HA ARG A 7 11.430 1.165 3.939 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.199 -0.237 2.038 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.682 1.432 2.263 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.193 1.135 4.512 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.911 -0.034 4.761 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.949 -1.028 2.872 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.649 -0.614 4.424 1.00 0.00 H new ATOM 0 HE ARG A 7 13.810 -2.828 3.869 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.012 -0.573 6.325 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.608 -1.648 7.668 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.315 -4.162 5.618 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.662 -3.648 7.272 1.00 0.00 H new ATOM 115 N PRO A 8 11.931 3.452 2.644 1.00 0.00 N ATOM 116 CA PRO A 8 11.760 4.766 1.996 1.00 0.00 C ATOM 117 C PRO A 8 12.733 4.986 0.839 1.00 0.00 C ATOM 118 O PRO A 8 13.472 5.969 0.807 1.00 0.00 O ATOM 119 CB PRO A 8 12.050 5.730 3.134 1.00 0.00 C ATOM 120 CG PRO A 8 12.920 4.986 4.141 1.00 0.00 C ATOM 121 CD PRO A 8 12.725 3.488 3.895 1.00 0.00 C ATOM 0 HA PRO A 8 10.774 4.883 1.546 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.562 6.619 2.765 1.00 0.00 H new ATOM 0 HB3 PRO A 8 11.124 6.066 3.600 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.968 5.262 4.021 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.637 5.248 5.160 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.678 2.971 3.782 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.198 3.009 4.720 1.00 0.00 H new