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 -31:sc= 0.491 USER MOD Single : A 6 HIS : no HD1:sc= -0.0586 X(o=-0.059,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 2.455 -3.436 0.207 1.00 0.00 N ATOM 40 CA SER A 4 3.681 -3.972 0.780 1.00 0.00 C ATOM 41 C SER A 4 4.651 -2.845 1.084 1.00 0.00 C ATOM 42 O SER A 4 4.889 -1.963 0.258 1.00 0.00 O ATOM 43 CB SER A 4 4.343 -4.958 -0.183 1.00 0.00 C ATOM 44 OG SER A 4 4.149 -4.512 -1.519 1.00 0.00 O ATOM 0 HA SER A 4 3.424 -4.494 1.702 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.408 -5.038 0.035 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.916 -5.953 -0.054 1.00 0.00 H new ATOM 0 HG SER A 4 3.297 -4.032 -1.583 1.00 0.00 H new ATOM 50 N TRP A 5 5.195 -2.878 2.290 1.00 0.00 N ATOM 51 CA TRP A 5 6.128 -1.850 2.717 1.00 0.00 C ATOM 52 C TRP A 5 7.569 -2.331 2.590 1.00 0.00 C ATOM 53 O TRP A 5 7.941 -3.389 3.100 1.00 0.00 O ATOM 54 CB TRP A 5 5.843 -1.454 4.163 1.00 0.00 C ATOM 55 CG TRP A 5 6.077 0.010 4.327 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.347 0.983 3.739 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.100 0.679 5.110 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.862 2.214 4.115 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.944 2.076 4.962 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.136 0.207 5.926 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.795 2.976 5.608 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.994 1.106 6.579 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.823 2.489 6.421 1.00 0.00 C ATOM 0 H TRP A 5 5.008 -3.600 2.986 1.00 0.00 H new ATOM 0 HA TRP A 5 5.996 -0.983 2.070 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.814 -1.701 4.424 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.487 -2.015 4.840 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.502 0.828 3.084 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.488 3.111 3.804 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.276 -0.856 6.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.660 4.040 5.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.789 0.731 7.206 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.484 3.177 6.927 1.00 0.00 H new ATOM 74 N HIS A 6 8.370 -1.533 1.891 1.00 0.00 N ATOM 75 CA HIS A 6 9.779 -1.859 1.672 1.00 0.00 C ATOM 76 C HIS A 6 10.705 -0.804 2.299 1.00 0.00 C ATOM 77 O HIS A 6 11.901 -1.044 2.452 1.00 0.00 O ATOM 78 CB HIS A 6 10.061 -1.940 0.164 1.00 0.00 C ATOM 79 CG HIS A 6 10.376 -3.360 -0.228 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.461 -3.684 -1.027 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.756 -4.551 0.063 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.463 -5.021 -1.187 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.444 -5.598 -0.545 1.00 0.00 N ATOM 0 H HIS A 6 8.070 -0.656 1.466 1.00 0.00 H new ATOM 0 HA HIS A 6 9.978 -2.819 2.148 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.196 -1.583 -0.395 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.897 -1.290 -0.093 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.870 -4.659 0.671 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.199 -5.561 -1.764 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.218 -6.592 -0.508 1.00 0.00 H new ATOM 91 N ARG A 7 10.135 0.365 2.641 1.00 0.00 N ATOM 92 CA ARG A 7 10.883 1.487 3.245 1.00 0.00 C ATOM 93 C ARG A 7 11.468 2.388 2.161 1.00 0.00 C ATOM 94 O ARG A 7 11.708 1.944 1.038 1.00 0.00 O ATOM 95 CB ARG A 7 12.035 1.033 4.158 1.00 0.00 C ATOM 96 CG ARG A 7 11.545 -0.038 5.133 1.00 0.00 C ATOM 97 CD ARG A 7 12.603 -1.132 5.267 1.00 0.00 C ATOM 98 NE ARG A 7 13.573 -0.787 6.309 1.00 0.00 N ATOM 99 CZ ARG A 7 14.772 -1.380 6.391 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.129 -2.312 5.538 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.598 -1.026 7.335 1.00 0.00 N ATOM 0 H ARG A 7 9.143 0.561 2.507 1.00 0.00 H new ATOM 0 HA ARG A 7 10.157 2.025 3.855 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.853 0.639 3.555 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.428 1.886 4.711 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.343 0.408 6.107 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.608 -0.466 4.778 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.124 -2.081 5.508 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.116 -1.267 4.315 1.00 0.00 H new ATOM 0 HE ARG A 7 13.328 -0.072 6.994 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.489 -2.597 4.796 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.046 -2.751 5.617 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.330 -0.303 8.003 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.513 -1.471 7.406 1.00 0.00 H new ATOM 115 N PRO A 8 11.718 3.670 2.484 1.00 0.00 N ATOM 116 CA PRO A 8 12.295 4.627 1.518 1.00 0.00 C ATOM 117 C PRO A 8 13.819 4.544 1.416 1.00 0.00 C ATOM 118 O PRO A 8 14.512 5.562 1.410 1.00 0.00 O ATOM 119 CB PRO A 8 11.879 5.963 2.106 1.00 0.00 C ATOM 120 CG PRO A 8 11.652 5.749 3.599 1.00 0.00 C ATOM 121 CD PRO A 8 11.432 4.250 3.818 1.00 0.00 C ATOM 0 HA PRO A 8 11.949 4.441 0.501 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.651 6.714 1.938 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.970 6.328 1.627 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.511 6.099 4.172 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.788 6.318 3.941 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.100 3.852 4.582 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.413 4.035 4.141 1.00 0.00 H new