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 13:sc= 0.688 USER MOD Single : A 6 HIS : no HD1:sc= -0.593 X(o=-0.59,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.375 -2.649 -0.511 1.00 0.00 N ATOM 40 CA SER A 4 3.269 -3.243 0.480 1.00 0.00 C ATOM 41 C SER A 4 4.426 -2.302 0.782 1.00 0.00 C ATOM 42 O SER A 4 4.837 -1.505 -0.062 1.00 0.00 O ATOM 43 CB SER A 4 3.824 -4.575 -0.025 1.00 0.00 C ATOM 44 OG SER A 4 2.895 -5.157 -0.930 1.00 0.00 O ATOM 0 HA SER A 4 2.695 -3.416 1.390 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.783 -4.419 -0.520 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.004 -5.248 0.813 1.00 0.00 H new ATOM 0 HG SER A 4 2.224 -4.489 -1.184 1.00 0.00 H new ATOM 50 N TRP A 5 4.937 -2.396 2.003 1.00 0.00 N ATOM 51 CA TRP A 5 6.038 -1.543 2.424 1.00 0.00 C ATOM 52 C TRP A 5 7.360 -2.302 2.408 1.00 0.00 C ATOM 53 O TRP A 5 7.400 -3.522 2.573 1.00 0.00 O ATOM 54 CB TRP A 5 5.787 -1.022 3.840 1.00 0.00 C ATOM 55 CG TRP A 5 6.352 0.350 3.967 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.839 1.453 3.385 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.528 0.779 4.705 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.628 2.541 3.721 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.683 2.174 4.536 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.464 0.096 5.496 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.735 2.868 5.135 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.522 0.789 6.101 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.658 2.173 5.922 1.00 0.00 C ATOM 0 H TRP A 5 4.609 -3.050 2.714 1.00 0.00 H new ATOM 0 HA TRP A 5 6.098 -0.710 1.723 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.718 -1.008 4.051 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.247 -1.686 4.571 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.959 1.483 2.760 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.452 3.495 3.406 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.369 -0.970 5.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.835 3.934 4.992 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.237 0.254 6.709 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.475 2.701 6.391 1.00 0.00 H new ATOM 74 N HIS A 6 8.439 -1.554 2.214 1.00 0.00 N ATOM 75 CA HIS A 6 9.774 -2.133 2.181 1.00 0.00 C ATOM 76 C HIS A 6 10.761 -1.178 2.848 1.00 0.00 C ATOM 77 O HIS A 6 11.505 -1.556 3.753 1.00 0.00 O ATOM 78 CB HIS A 6 10.205 -2.379 0.729 1.00 0.00 C ATOM 79 CG HIS A 6 10.033 -3.834 0.367 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.221 -4.294 -0.928 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.693 -4.939 1.110 1.00 0.00 C ATOM 82 CE1 HIS A 6 9.996 -5.620 -0.925 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.669 -6.065 0.292 1.00 0.00 N ATOM 0 H HIS A 6 8.414 -0.544 2.077 1.00 0.00 H new ATOM 0 HA HIS A 6 9.763 -3.082 2.716 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.612 -1.758 0.057 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.247 -2.086 0.598 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.477 -4.934 2.168 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.071 -6.249 -1.800 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.449 -7.023 0.563 1.00 0.00 H new ATOM 91 N ARG A 7 10.746 0.071 2.386 1.00 0.00 N ATOM 92 CA ARG A 7 11.630 1.110 2.928 1.00 0.00 C ATOM 93 C ARG A 7 11.567 2.362 2.043 1.00 0.00 C ATOM 94 O ARG A 7 11.256 2.268 0.856 1.00 0.00 O ATOM 95 CB ARG A 7 13.088 0.623 3.003 1.00 0.00 C ATOM 96 CG ARG A 7 13.443 0.287 4.455 1.00 0.00 C ATOM 97 CD ARG A 7 14.388 -0.916 4.488 1.00 0.00 C ATOM 98 NE ARG A 7 15.641 -0.610 3.793 1.00 0.00 N ATOM 99 CZ ARG A 7 16.576 -1.545 3.563 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.406 -2.786 3.950 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.673 -1.212 2.940 1.00 0.00 N ATOM 0 H ARG A 7 10.132 0.392 1.637 1.00 0.00 H new ATOM 0 HA ARG A 7 11.288 1.344 3.936 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.221 -0.256 2.373 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.759 1.393 2.623 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.915 1.146 4.933 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.537 0.066 5.020 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.598 -1.192 5.522 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.907 -1.775 4.020 1.00 0.00 H new ATOM 0 HE ARG A 7 15.808 0.344 3.474 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.551 -3.056 4.436 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.129 -3.481 3.765 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.813 -0.249 2.633 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.390 -1.914 2.760 1.00 0.00 H new ATOM 115 N PRO A 8 11.862 3.547 2.603 1.00 0.00 N ATOM 116 CA PRO A 8 11.831 4.801 1.830 1.00 0.00 C ATOM 117 C PRO A 8 13.120 5.042 1.055 1.00 0.00 C ATOM 118 O PRO A 8 13.776 6.073 1.204 1.00 0.00 O ATOM 119 CB PRO A 8 11.651 5.845 2.919 1.00 0.00 C ATOM 120 CG PRO A 8 12.177 5.240 4.217 1.00 0.00 C ATOM 121 CD PRO A 8 12.240 3.722 4.024 1.00 0.00 C ATOM 0 HA PRO A 8 11.052 4.807 1.068 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.195 6.757 2.671 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.601 6.118 3.020 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.164 5.638 4.453 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.523 5.494 5.051 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.237 3.331 4.227 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.552 3.202 4.691 1.00 0.00 H new