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 -17:sc= 0.506 USER MOD Single : A 6 HIS : no HD1:sc= -0.548 X(o=-0.55,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.689 -2.822 -0.727 1.00 0.00 N ATOM 40 CA SER A 4 3.436 -3.301 0.425 1.00 0.00 C ATOM 41 C SER A 4 4.574 -2.346 0.740 1.00 0.00 C ATOM 42 O SER A 4 5.045 -1.604 -0.124 1.00 0.00 O ATOM 43 CB SER A 4 4.009 -4.693 0.158 1.00 0.00 C ATOM 44 OG SER A 4 4.387 -4.789 -1.209 1.00 0.00 O ATOM 0 HA SER A 4 2.754 -3.354 1.274 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.871 -4.873 0.800 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.268 -5.456 0.397 1.00 0.00 H new ATOM 0 HG SER A 4 3.958 -4.070 -1.718 1.00 0.00 H new ATOM 50 N TRP A 5 4.998 -2.363 1.992 1.00 0.00 N ATOM 51 CA TRP A 5 6.069 -1.488 2.433 1.00 0.00 C ATOM 52 C TRP A 5 7.392 -2.240 2.529 1.00 0.00 C ATOM 53 O TRP A 5 7.446 -3.384 2.982 1.00 0.00 O ATOM 54 CB TRP A 5 5.728 -0.909 3.802 1.00 0.00 C ATOM 55 CG TRP A 5 6.299 0.461 3.919 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.812 1.556 3.299 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.451 0.897 4.686 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.596 2.646 3.643 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.620 2.287 4.499 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.355 0.222 5.521 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.656 2.985 5.122 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.395 0.919 6.149 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.548 2.298 5.952 1.00 0.00 C ATOM 0 H TRP A 5 4.619 -2.971 2.718 1.00 0.00 H new ATOM 0 HA TRP A 5 6.174 -0.688 1.700 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.647 -0.876 3.936 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.127 -1.549 4.589 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.954 1.579 2.644 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.437 3.596 3.306 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.248 -0.841 5.680 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.768 4.048 4.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.084 0.390 6.790 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.352 2.829 6.440 1.00 0.00 H new ATOM 74 N HIS A 6 8.459 -1.573 2.104 1.00 0.00 N ATOM 75 CA HIS A 6 9.792 -2.162 2.147 1.00 0.00 C ATOM 76 C HIS A 6 10.756 -1.200 2.837 1.00 0.00 C ATOM 77 O HIS A 6 11.504 -1.580 3.738 1.00 0.00 O ATOM 78 CB HIS A 6 10.297 -2.447 0.724 1.00 0.00 C ATOM 79 CG HIS A 6 10.141 -3.911 0.407 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.778 -4.502 -0.673 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.425 -4.912 1.015 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.436 -5.803 -0.682 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.613 -6.107 0.325 1.00 0.00 N ATOM 0 H HIS A 6 8.427 -0.626 1.726 1.00 0.00 H new ATOM 0 HA HIS A 6 9.741 -3.098 2.703 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.738 -1.849 0.004 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.344 -2.157 0.636 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.810 -4.791 1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.785 -6.515 -1.415 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.209 -7.018 0.542 1.00 0.00 H new ATOM 91 N ARG A 7 10.719 0.057 2.395 1.00 0.00 N ATOM 92 CA ARG A 7 11.580 1.107 2.954 1.00 0.00 C ATOM 93 C ARG A 7 11.542 2.346 2.050 1.00 0.00 C ATOM 94 O ARG A 7 11.259 2.236 0.856 1.00 0.00 O ATOM 95 CB ARG A 7 13.038 0.627 3.088 1.00 0.00 C ATOM 96 CG ARG A 7 13.340 0.315 4.556 1.00 0.00 C ATOM 97 CD ARG A 7 14.336 -0.842 4.639 1.00 0.00 C ATOM 98 NE ARG A 7 15.699 -0.370 4.384 1.00 0.00 N ATOM 99 CZ ARG A 7 16.345 0.434 5.241 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.784 0.830 6.359 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.557 0.829 4.959 1.00 0.00 N ATOM 0 H ARG A 7 10.101 0.377 1.649 1.00 0.00 H new ATOM 0 HA ARG A 7 11.203 1.353 3.947 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.197 -0.261 2.476 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.720 1.394 2.720 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.749 1.197 5.049 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.420 0.055 5.080 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.284 -1.303 5.625 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.070 -1.610 3.913 1.00 0.00 H new ATOM 0 HE ARG A 7 16.171 -0.662 3.528 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.838 0.526 6.591 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.294 1.442 6.997 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.004 0.526 4.094 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.057 1.441 5.604 1.00 0.00 H new ATOM 115 N PRO A 8 11.823 3.538 2.600 1.00 0.00 N ATOM 116 CA PRO A 8 11.810 4.783 1.811 1.00 0.00 C ATOM 117 C PRO A 8 13.123 5.021 1.074 1.00 0.00 C ATOM 118 O PRO A 8 13.765 6.061 1.226 1.00 0.00 O ATOM 119 CB PRO A 8 11.594 5.839 2.881 1.00 0.00 C ATOM 120 CG PRO A 8 12.088 5.251 4.201 1.00 0.00 C ATOM 121 CD PRO A 8 12.167 3.731 4.027 1.00 0.00 C ATOM 0 HA PRO A 8 11.054 4.776 1.026 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.140 6.751 2.638 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.540 6.107 2.950 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.065 5.659 4.460 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.409 5.509 5.014 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.162 3.350 4.257 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.468 3.213 4.684 1.00 0.00 H new