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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.694 -2.353 -0.857 1.00 0.00 N ATOM 40 CA SER A 4 3.449 -3.007 0.208 1.00 0.00 C ATOM 41 C SER A 4 4.650 -2.160 0.591 1.00 0.00 C ATOM 42 O SER A 4 5.254 -1.490 -0.246 1.00 0.00 O ATOM 43 CB SER A 4 3.930 -4.392 -0.232 1.00 0.00 C ATOM 44 OG SER A 4 3.849 -5.289 0.869 1.00 0.00 O ATOM 0 HA SER A 4 2.788 -3.120 1.067 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.320 -4.756 -1.058 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.956 -4.335 -0.595 1.00 0.00 H new ATOM 0 HG SER A 4 4.155 -6.177 0.590 1.00 0.00 H new ATOM 50 N TRP A 5 4.976 -2.187 1.874 1.00 0.00 N ATOM 51 CA TRP A 5 6.094 -1.406 2.371 1.00 0.00 C ATOM 52 C TRP A 5 7.366 -2.240 2.443 1.00 0.00 C ATOM 53 O TRP A 5 7.333 -3.450 2.668 1.00 0.00 O ATOM 54 CB TRP A 5 5.787 -0.854 3.763 1.00 0.00 C ATOM 55 CG TRP A 5 6.449 0.471 3.915 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.027 1.616 3.338 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.644 0.804 4.669 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.890 2.638 3.694 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.906 2.185 4.517 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.516 0.045 5.466 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.001 2.792 5.135 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.616 0.650 6.089 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.860 2.021 5.924 1.00 0.00 C ATOM 0 H TRP A 5 4.488 -2.735 2.582 1.00 0.00 H new ATOM 0 HA TRP A 5 6.248 -0.584 1.672 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.710 -0.755 3.900 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.143 -1.543 4.529 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.159 1.718 2.703 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.789 3.606 3.387 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.338 -1.012 5.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.183 3.849 5.005 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.280 0.057 6.700 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.710 2.481 6.406 1.00 0.00 H new ATOM 74 N HIS A 6 8.489 -1.559 2.258 1.00 0.00 N ATOM 75 CA HIS A 6 9.797 -2.202 2.306 1.00 0.00 C ATOM 76 C HIS A 6 10.816 -1.233 2.897 1.00 0.00 C ATOM 77 O HIS A 6 11.575 -1.580 3.802 1.00 0.00 O ATOM 78 CB HIS A 6 10.242 -2.626 0.896 1.00 0.00 C ATOM 79 CG HIS A 6 10.310 -4.128 0.806 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.514 -4.811 0.738 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.331 -5.089 0.775 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.231 -6.125 0.670 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.915 -6.350 0.688 1.00 0.00 N ATOM 0 H HIS A 6 8.521 -0.557 2.072 1.00 0.00 H new ATOM 0 HA HIS A 6 9.730 -3.092 2.931 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.543 -2.240 0.154 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.217 -2.196 0.669 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.269 -4.897 0.812 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.978 -6.903 0.608 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.440 -7.252 0.647 1.00 0.00 H new ATOM 91 N ARG A 7 10.813 -0.010 2.374 1.00 0.00 N ATOM 92 CA ARG A 7 11.727 1.027 2.847 1.00 0.00 C ATOM 93 C ARG A 7 11.509 2.323 2.055 1.00 0.00 C ATOM 94 O ARG A 7 10.997 2.289 0.936 1.00 0.00 O ATOM 95 CB ARG A 7 13.185 0.577 2.687 1.00 0.00 C ATOM 96 CG ARG A 7 13.782 0.265 4.058 1.00 0.00 C ATOM 97 CD ARG A 7 14.907 -0.757 3.905 1.00 0.00 C ATOM 98 NE ARG A 7 14.869 -1.721 5.002 1.00 0.00 N ATOM 99 CZ ARG A 7 15.768 -2.709 5.118 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.733 -2.857 4.242 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.682 -3.539 6.122 1.00 0.00 N ATOM 0 H ARG A 7 10.189 0.288 1.624 1.00 0.00 H new ATOM 0 HA ARG A 7 11.523 1.204 3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.235 -0.305 2.049 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.765 1.359 2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.165 1.177 4.515 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.010 -0.125 4.722 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.808 -1.276 2.952 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.871 -0.248 3.892 1.00 0.00 H new ATOM 0 HE ARG A 7 14.133 -1.640 5.704 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.810 -2.214 3.454 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.407 -3.615 4.349 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.936 -3.433 6.809 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.361 -4.294 6.219 1.00 0.00 H new ATOM 115 N PRO A 8 11.895 3.479 2.619 1.00 0.00 N ATOM 116 CA PRO A 8 11.730 4.773 1.935 1.00 0.00 C ATOM 117 C PRO A 8 12.853 5.061 0.946 1.00 0.00 C ATOM 118 O PRO A 8 13.540 6.079 1.032 1.00 0.00 O ATOM 119 CB PRO A 8 11.760 5.757 3.092 1.00 0.00 C ATOM 120 CG PRO A 8 12.513 5.085 4.236 1.00 0.00 C ATOM 121 CD PRO A 8 12.513 3.578 3.962 1.00 0.00 C ATOM 0 HA PRO A 8 10.823 4.817 1.332 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.254 6.683 2.797 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.748 6.020 3.400 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.533 5.464 4.299 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.033 5.302 5.191 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.522 3.167 3.972 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.939 3.032 4.711 1.00 0.00 H new