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= -0.222 X(o=-0.22,f=0.044) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.350 -3.619 -0.222 1.00 0.00 N ATOM 40 CA SER A 4 3.305 -3.970 0.825 1.00 0.00 C ATOM 41 C SER A 4 4.343 -2.871 1.007 1.00 0.00 C ATOM 42 O SER A 4 4.602 -2.077 0.103 1.00 0.00 O ATOM 43 CB SER A 4 4.016 -5.279 0.485 1.00 0.00 C ATOM 44 OG SER A 4 3.227 -6.372 0.935 1.00 0.00 O ATOM 0 HA SER A 4 2.747 -4.089 1.754 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.177 -5.350 -0.591 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.998 -5.306 0.957 1.00 0.00 H new ATOM 0 HG SER A 4 3.679 -7.214 0.717 1.00 0.00 H new ATOM 50 N TRP A 5 4.923 -2.836 2.201 1.00 0.00 N ATOM 51 CA TRP A 5 5.927 -1.837 2.531 1.00 0.00 C ATOM 52 C TRP A 5 7.330 -2.420 2.404 1.00 0.00 C ATOM 53 O TRP A 5 7.536 -3.625 2.552 1.00 0.00 O ATOM 54 CB TRP A 5 5.724 -1.355 3.966 1.00 0.00 C ATOM 55 CG TRP A 5 6.125 0.075 4.079 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.427 1.118 3.583 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.302 0.632 4.722 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.104 2.290 3.885 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.267 2.039 4.589 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.385 0.054 5.403 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.278 2.845 5.119 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.400 0.858 5.936 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.347 2.250 5.796 1.00 0.00 C ATOM 0 H TRP A 5 4.714 -3.489 2.956 1.00 0.00 H new ATOM 0 HA TRP A 5 5.820 -1.004 1.836 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.680 -1.473 4.255 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.315 -1.963 4.651 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.495 1.051 3.041 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.784 3.222 3.621 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.436 -1.019 5.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.234 3.918 5.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.228 0.402 6.458 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.132 2.865 6.211 1.00 0.00 H new ATOM 74 N HIS A 6 8.291 -1.544 2.137 1.00 0.00 N ATOM 75 CA HIS A 6 9.681 -1.963 1.999 1.00 0.00 C ATOM 76 C HIS A 6 10.583 -1.028 2.798 1.00 0.00 C ATOM 77 O HIS A 6 11.183 -1.423 3.797 1.00 0.00 O ATOM 78 CB HIS A 6 10.101 -1.939 0.523 1.00 0.00 C ATOM 79 CG HIS A 6 10.101 -3.339 -0.033 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.167 -3.848 -0.758 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.172 -4.349 0.026 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.856 -5.110 -1.104 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.651 -5.466 -0.651 1.00 0.00 N ATOM 0 H HIS A 6 8.135 -0.544 2.012 1.00 0.00 H new ATOM 0 HA HIS A 6 9.779 -2.980 2.380 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.417 -1.311 -0.049 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.094 -1.500 0.425 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.215 -4.286 0.523 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.502 -5.757 -1.678 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.183 -6.364 -0.775 1.00 0.00 H new ATOM 91 N ARG A 7 10.657 0.223 2.338 1.00 0.00 N ATOM 92 CA ARG A 7 11.475 1.261 2.988 1.00 0.00 C ATOM 93 C ARG A 7 11.699 2.427 2.014 1.00 0.00 C ATOM 94 O ARG A 7 11.735 2.224 0.800 1.00 0.00 O ATOM 95 CB ARG A 7 12.848 0.721 3.431 1.00 0.00 C ATOM 96 CG ARG A 7 12.827 0.426 4.934 1.00 0.00 C ATOM 97 CD ARG A 7 13.683 -0.808 5.224 1.00 0.00 C ATOM 98 NE ARG A 7 15.069 -0.422 5.502 1.00 0.00 N ATOM 99 CZ ARG A 7 15.969 -1.292 5.980 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.646 -2.539 6.226 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.190 -0.891 6.205 1.00 0.00 N ATOM 0 H ARG A 7 10.157 0.548 1.510 1.00 0.00 H new ATOM 0 HA ARG A 7 10.934 1.594 3.874 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.089 -0.186 2.876 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.626 1.450 3.205 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.207 1.284 5.489 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.803 0.258 5.268 1.00 0.00 H new ATOM 0 HD2 ARG A 7 13.273 -1.349 6.077 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.653 -1.486 4.371 1.00 0.00 H new ATOM 0 HE ARG A 7 15.358 0.540 5.326 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.694 -2.863 6.054 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.347 -3.185 6.590 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.452 0.077 6.017 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.883 -1.545 6.569 1.00 0.00 H new ATOM 115 N PRO A 8 11.859 3.661 2.525 1.00 0.00 N ATOM 116 CA PRO A 8 12.084 4.839 1.668 1.00 0.00 C ATOM 117 C PRO A 8 13.556 5.042 1.324 1.00 0.00 C ATOM 118 O PRO A 8 14.116 6.121 1.519 1.00 0.00 O ATOM 119 CB PRO A 8 11.580 5.970 2.545 1.00 0.00 C ATOM 120 CG PRO A 8 11.674 5.495 3.993 1.00 0.00 C ATOM 121 CD PRO A 8 11.821 3.971 3.970 1.00 0.00 C ATOM 0 HA PRO A 8 11.587 4.757 0.701 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.178 6.869 2.395 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.552 6.226 2.290 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.527 5.955 4.492 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.783 5.786 4.550 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.730 3.646 4.476 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.985 3.478 4.467 1.00 0.00 H new