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= -0.329 USER MOD Single : A 6 HIS : no HD1:sc= -0.451 X(o=-0.45,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.229 -3.272 -1.040 1.00 0.00 N ATOM 40 CA SER A 4 3.646 -3.417 0.351 1.00 0.00 C ATOM 41 C SER A 4 4.808 -2.490 0.654 1.00 0.00 C ATOM 42 O SER A 4 5.464 -1.967 -0.246 1.00 0.00 O ATOM 43 CB SER A 4 4.063 -4.859 0.641 1.00 0.00 C ATOM 44 OG SER A 4 4.607 -4.936 1.952 1.00 0.00 O ATOM 0 HA SER A 4 2.799 -3.155 0.985 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.203 -5.523 0.552 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.799 -5.191 -0.091 1.00 0.00 H new ATOM 0 HG SER A 4 4.874 -5.860 2.142 1.00 0.00 H new ATOM 50 N TRP A 5 5.038 -2.281 1.942 1.00 0.00 N ATOM 51 CA TRP A 5 6.108 -1.400 2.379 1.00 0.00 C ATOM 52 C TRP A 5 7.407 -2.168 2.584 1.00 0.00 C ATOM 53 O TRP A 5 7.431 -3.239 3.190 1.00 0.00 O ATOM 54 CB TRP A 5 5.721 -0.727 3.692 1.00 0.00 C ATOM 55 CG TRP A 5 6.367 0.613 3.765 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.970 1.702 3.074 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.519 1.017 4.549 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.808 2.759 3.390 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.780 2.383 4.299 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.352 0.334 5.448 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.838 3.050 4.922 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.413 0.997 6.077 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.657 2.353 5.815 1.00 0.00 C ATOM 0 H TRP A 5 4.501 -2.707 2.698 1.00 0.00 H new ATOM 0 HA TRP A 5 6.261 -0.651 1.602 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.638 -0.626 3.757 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.035 -1.342 4.536 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.137 1.743 2.388 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.719 3.698 3.001 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.174 -0.711 5.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.021 4.094 4.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.047 0.461 6.768 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.477 2.858 6.303 1.00 0.00 H new ATOM 74 N HIS A 6 8.490 -1.594 2.074 1.00 0.00 N ATOM 75 CA HIS A 6 9.805 -2.204 2.200 1.00 0.00 C ATOM 76 C HIS A 6 10.772 -1.228 2.862 1.00 0.00 C ATOM 77 O HIS A 6 11.520 -1.586 3.771 1.00 0.00 O ATOM 78 CB HIS A 6 10.346 -2.587 0.819 1.00 0.00 C ATOM 79 CG HIS A 6 10.000 -4.021 0.511 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.026 -4.523 -0.781 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.617 -5.069 1.313 1.00 0.00 C ATOM 82 CE1 HIS A 6 9.669 -5.819 -0.719 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.410 -6.203 0.533 1.00 0.00 N ATOM 0 H HIS A 6 8.482 -0.707 1.570 1.00 0.00 H new ATOM 0 HA HIS A 6 9.713 -3.100 2.814 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.923 -1.931 0.059 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.427 -2.451 0.792 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.495 -5.020 2.385 1.00 0.00 H new ATOM 0 HE1 HIS A 6 9.600 -6.470 -1.578 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.122 -7.129 0.850 1.00 0.00 H new ATOM 91 N ARG A 7 10.741 0.017 2.388 1.00 0.00 N ATOM 92 CA ARG A 7 11.611 1.067 2.925 1.00 0.00 C ATOM 93 C ARG A 7 11.477 2.341 2.083 1.00 0.00 C ATOM 94 O ARG A 7 11.032 2.285 0.936 1.00 0.00 O ATOM 95 CB ARG A 7 13.083 0.618 2.923 1.00 0.00 C ATOM 96 CG ARG A 7 13.526 0.311 4.354 1.00 0.00 C ATOM 97 CD ARG A 7 14.613 -0.765 4.332 1.00 0.00 C ATOM 98 NE ARG A 7 15.933 -0.162 4.126 1.00 0.00 N ATOM 99 CZ ARG A 7 16.591 0.470 5.109 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.077 0.576 6.312 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.763 0.989 4.865 1.00 0.00 N ATOM 0 H ARG A 7 10.125 0.324 1.635 1.00 0.00 H new ATOM 0 HA ARG A 7 11.303 1.265 3.952 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.204 -0.266 2.296 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.712 1.399 2.496 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.904 1.215 4.831 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.675 -0.029 4.944 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.603 -1.319 5.271 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.407 -1.482 3.537 1.00 0.00 H new ATOM 0 HE ARG A 7 16.366 -0.225 3.204 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.161 0.174 6.513 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.593 1.061 7.046 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.171 0.912 3.933 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.271 1.472 5.606 1.00 0.00 H new ATOM 115 N PRO A 8 11.866 3.503 2.631 1.00 0.00 N ATOM 116 CA PRO A 8 11.782 4.777 1.896 1.00 0.00 C ATOM 117 C PRO A 8 12.968 4.994 0.962 1.00 0.00 C ATOM 118 O PRO A 8 13.670 6.003 1.040 1.00 0.00 O ATOM 119 CB PRO A 8 11.786 5.800 3.019 1.00 0.00 C ATOM 120 CG PRO A 8 12.456 5.145 4.223 1.00 0.00 C ATOM 121 CD PRO A 8 12.405 3.629 4.006 1.00 0.00 C ATOM 0 HA PRO A 8 10.910 4.828 1.244 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.326 6.698 2.719 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.769 6.106 3.264 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.487 5.484 4.320 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.942 5.419 5.144 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.392 3.176 4.095 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.762 3.139 4.737 1.00 0.00 H new