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= -0.345 X(o=-0.35,f=0.019) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.488 -2.546 -0.650 1.00 0.00 N ATOM 40 CA SER A 4 3.298 -3.130 0.411 1.00 0.00 C ATOM 41 C SER A 4 4.476 -2.220 0.726 1.00 0.00 C ATOM 42 O SER A 4 4.933 -1.452 -0.120 1.00 0.00 O ATOM 43 CB SER A 4 3.813 -4.512 -0.002 1.00 0.00 C ATOM 44 OG SER A 4 3.689 -5.405 1.097 1.00 0.00 O ATOM 0 HA SER A 4 2.675 -3.238 1.299 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.245 -4.885 -0.855 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.855 -4.446 -0.317 1.00 0.00 H new ATOM 0 HG SER A 4 4.016 -6.291 0.837 1.00 0.00 H new ATOM 50 N TRP A 5 4.950 -2.306 1.959 1.00 0.00 N ATOM 51 CA TRP A 5 6.063 -1.477 2.393 1.00 0.00 C ATOM 52 C TRP A 5 7.364 -2.270 2.428 1.00 0.00 C ATOM 53 O TRP A 5 7.372 -3.482 2.647 1.00 0.00 O ATOM 54 CB TRP A 5 5.786 -0.920 3.788 1.00 0.00 C ATOM 55 CG TRP A 5 6.399 0.432 3.909 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.937 1.545 3.301 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.575 0.830 4.662 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.758 2.609 3.638 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.783 2.215 4.477 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.471 0.126 5.483 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.848 2.881 5.088 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.542 0.789 6.098 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.731 2.165 5.902 1.00 0.00 C ATOM 0 H TRP A 5 4.584 -2.937 2.672 1.00 0.00 H new ATOM 0 HA TRP A 5 6.168 -0.662 1.677 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.712 -0.862 3.962 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.196 -1.587 4.546 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.071 1.597 2.658 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.623 3.565 3.308 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.334 -0.933 5.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.988 3.941 4.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.226 0.237 6.726 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.557 2.671 6.379 1.00 0.00 H new ATOM 74 N HIS A 6 8.464 -1.556 2.220 1.00 0.00 N ATOM 75 CA HIS A 6 9.790 -2.169 2.234 1.00 0.00 C ATOM 76 C HIS A 6 10.788 -1.207 2.870 1.00 0.00 C ATOM 77 O HIS A 6 11.544 -1.572 3.769 1.00 0.00 O ATOM 78 CB HIS A 6 10.241 -2.510 0.804 1.00 0.00 C ATOM 79 CG HIS A 6 10.398 -4.001 0.654 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.506 -4.569 0.044 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.598 -5.050 1.031 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.343 -5.904 0.072 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.197 -6.251 0.663 1.00 0.00 N ATOM 0 H HIS A 6 8.466 -0.552 2.040 1.00 0.00 H new ATOM 0 HA HIS A 6 9.746 -3.090 2.815 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.510 -2.139 0.085 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.186 -2.013 0.584 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.648 -4.958 1.536 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.053 -6.609 -0.334 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.838 -7.194 0.813 1.00 0.00 H new ATOM 91 N ARG A 7 10.773 0.033 2.385 1.00 0.00 N ATOM 92 CA ARG A 7 11.669 1.074 2.897 1.00 0.00 C ATOM 93 C ARG A 7 11.540 2.343 2.046 1.00 0.00 C ATOM 94 O ARG A 7 11.146 2.274 0.882 1.00 0.00 O ATOM 95 CB ARG A 7 13.134 0.602 2.880 1.00 0.00 C ATOM 96 CG ARG A 7 13.594 0.299 4.308 1.00 0.00 C ATOM 97 CD ARG A 7 14.689 -0.770 4.278 1.00 0.00 C ATOM 98 NE ARG A 7 15.659 -0.545 5.353 1.00 0.00 N ATOM 99 CZ ARG A 7 15.355 -0.749 6.642 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.164 -1.165 7.003 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.261 -0.528 7.557 1.00 0.00 N ATOM 0 H ARG A 7 10.151 0.344 1.638 1.00 0.00 H new ATOM 0 HA ARG A 7 11.381 1.287 3.926 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.232 -0.289 2.259 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.769 1.370 2.438 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.970 1.207 4.780 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.751 -0.046 4.907 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.243 -1.759 4.385 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.196 -0.752 3.313 1.00 0.00 H new ATOM 0 HE ARG A 7 16.596 -0.223 5.112 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.449 -1.339 6.297 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.953 -1.314 7.990 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.190 -0.203 7.287 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.040 -0.680 8.541 1.00 0.00 H new ATOM 115 N PRO A 8 11.871 3.517 2.610 1.00 0.00 N ATOM 116 CA PRO A 8 11.781 4.789 1.871 1.00 0.00 C ATOM 117 C PRO A 8 13.013 5.054 1.012 1.00 0.00 C ATOM 118 O PRO A 8 13.674 6.085 1.140 1.00 0.00 O ATOM 119 CB PRO A 8 11.676 5.806 2.993 1.00 0.00 C ATOM 120 CG PRO A 8 12.296 5.173 4.236 1.00 0.00 C ATOM 121 CD PRO A 8 12.348 3.660 4.004 1.00 0.00 C ATOM 0 HA PRO A 8 10.949 4.809 1.167 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.198 6.726 2.729 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.635 6.072 3.175 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.297 5.569 4.410 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.703 5.405 5.121 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.358 3.268 4.127 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.710 3.123 4.705 1.00 0.00 H new