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 20:sc= 0.351 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0016) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.639 -3.441 -0.425 1.00 0.00 N ATOM 40 CA SER A 4 3.568 -3.866 0.617 1.00 0.00 C ATOM 41 C SER A 4 4.560 -2.757 0.932 1.00 0.00 C ATOM 42 O SER A 4 4.866 -1.915 0.088 1.00 0.00 O ATOM 43 CB SER A 4 4.336 -5.112 0.178 1.00 0.00 C ATOM 44 OG SER A 4 3.434 -6.032 -0.422 1.00 0.00 O ATOM 0 HA SER A 4 2.986 -4.096 1.509 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.120 -4.840 -0.529 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.826 -5.572 1.036 1.00 0.00 H new ATOM 0 HG SER A 4 2.623 -5.559 -0.704 1.00 0.00 H new ATOM 50 N TRP A 5 5.051 -2.765 2.165 1.00 0.00 N ATOM 51 CA TRP A 5 6.002 -1.755 2.601 1.00 0.00 C ATOM 52 C TRP A 5 7.422 -2.310 2.617 1.00 0.00 C ATOM 53 O TRP A 5 7.695 -3.349 3.220 1.00 0.00 O ATOM 54 CB TRP A 5 5.645 -1.273 4.007 1.00 0.00 C ATOM 55 CG TRP A 5 5.967 0.176 4.134 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.218 1.183 3.638 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.108 0.792 4.788 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.827 2.387 3.952 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.998 2.196 4.663 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.215 0.269 5.472 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.959 3.052 5.205 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.181 1.124 6.017 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.055 2.513 5.885 1.00 0.00 C ATOM 0 H TRP A 5 4.807 -3.455 2.875 1.00 0.00 H new ATOM 0 HA TRP A 5 5.953 -0.925 1.897 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.585 -1.439 4.201 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.199 -1.846 4.751 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.296 1.069 3.087 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.458 3.301 3.691 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.323 -0.800 5.579 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.856 4.122 5.100 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.029 0.710 6.543 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.804 3.166 6.308 1.00 0.00 H new ATOM 74 N HIS A 6 8.325 -1.592 1.960 1.00 0.00 N ATOM 75 CA HIS A 6 9.723 -1.999 1.909 1.00 0.00 C ATOM 76 C HIS A 6 10.558 -1.054 2.763 1.00 0.00 C ATOM 77 O HIS A 6 11.140 -1.454 3.771 1.00 0.00 O ATOM 78 CB HIS A 6 10.240 -1.960 0.470 1.00 0.00 C ATOM 79 CG HIS A 6 10.041 -3.304 -0.175 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.106 -4.105 -0.559 1.00 0.00 N ATOM 81 CD2 HIS A 6 8.908 -4.000 -0.514 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.596 -5.225 -1.101 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.261 -5.213 -1.099 1.00 0.00 N ATOM 0 H HIS A 6 8.115 -0.729 1.458 1.00 0.00 H new ATOM 0 HA HIS A 6 9.804 -3.017 2.289 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.712 -1.192 -0.096 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.297 -1.694 0.460 1.00 0.00 H new ATOM 0 HD2 HIS A 6 7.896 -3.659 -0.352 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.194 -6.036 -1.491 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.634 -5.937 -1.451 1.00 0.00 H new ATOM 91 N ARG A 7 10.586 0.213 2.335 1.00 0.00 N ATOM 92 CA ARG A 7 11.324 1.285 3.027 1.00 0.00 C ATOM 93 C ARG A 7 11.660 2.400 2.030 1.00 0.00 C ATOM 94 O ARG A 7 11.852 2.136 0.844 1.00 0.00 O ATOM 95 CB ARG A 7 12.641 0.793 3.655 1.00 0.00 C ATOM 96 CG ARG A 7 12.431 0.533 5.149 1.00 0.00 C ATOM 97 CD ARG A 7 13.476 -0.465 5.655 1.00 0.00 C ATOM 98 NE ARG A 7 14.522 0.225 6.412 1.00 0.00 N ATOM 99 CZ ARG A 7 14.273 0.825 7.585 1.00 0.00 C ATOM 100 NH1 ARG A 7 13.070 0.826 8.108 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.247 1.423 8.216 1.00 0.00 N ATOM 0 H ARG A 7 10.097 0.529 1.497 1.00 0.00 H new ATOM 0 HA ARG A 7 10.678 1.645 3.828 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.973 -0.119 3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.425 1.537 3.512 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.509 1.468 5.704 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.428 0.142 5.322 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.997 -1.214 6.286 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.919 -0.995 4.812 1.00 0.00 H new ATOM 0 HE ARG A 7 15.470 0.250 6.035 1.00 0.00 H new ATOM 0 HH11 ARG A 7 12.302 0.364 7.621 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.903 1.289 9.002 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.185 1.430 7.816 1.00 0.00 H new ATOM 0 HH22 ARG A 7 15.070 1.883 9.109 1.00 0.00 H new ATOM 115 N PRO A 8 11.750 3.658 2.494 1.00 0.00 N ATOM 116 CA PRO A 8 12.080 4.790 1.611 1.00 0.00 C ATOM 117 C PRO A 8 13.584 4.953 1.413 1.00 0.00 C ATOM 118 O PRO A 8 14.153 6.015 1.668 1.00 0.00 O ATOM 119 CB PRO A 8 11.505 5.971 2.372 1.00 0.00 C ATOM 120 CG PRO A 8 11.432 5.568 3.842 1.00 0.00 C ATOM 121 CD PRO A 8 11.523 4.040 3.906 1.00 0.00 C ATOM 0 HA PRO A 8 11.683 4.669 0.603 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.133 6.853 2.246 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.515 6.228 1.994 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.246 6.024 4.405 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.501 5.916 4.289 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.340 3.711 4.549 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.608 3.598 4.301 1.00 0.00 H new