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 25:sc= 0.242 USER MOD Single : A 6 HIS : no HD1:sc= -0.52 X(o=-0.52,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 1.587 -2.531 0.846 1.00 0.00 N ATOM 40 CA SER A 4 2.884 -3.197 0.882 1.00 0.00 C ATOM 41 C SER A 4 3.992 -2.196 1.167 1.00 0.00 C ATOM 42 O SER A 4 4.051 -1.120 0.571 1.00 0.00 O ATOM 43 CB SER A 4 3.169 -3.894 -0.449 1.00 0.00 C ATOM 44 OG SER A 4 2.054 -4.698 -0.809 1.00 0.00 O ATOM 0 HA SER A 4 2.855 -3.940 1.679 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.363 -3.154 -1.225 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.064 -4.511 -0.365 1.00 0.00 H new ATOM 0 HG SER A 4 1.244 -4.341 -0.389 1.00 0.00 H new ATOM 50 N TRP A 5 4.865 -2.565 2.097 1.00 0.00 N ATOM 51 CA TRP A 5 5.971 -1.699 2.475 1.00 0.00 C ATOM 52 C TRP A 5 7.317 -2.365 2.207 1.00 0.00 C ATOM 53 O TRP A 5 7.396 -3.551 1.887 1.00 0.00 O ATOM 54 CB TRP A 5 5.882 -1.346 3.962 1.00 0.00 C ATOM 55 CG TRP A 5 6.332 0.059 4.152 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.671 1.142 3.703 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.529 0.547 4.814 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.386 2.277 4.051 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.542 1.959 4.740 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.591 -0.095 5.466 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.582 2.708 5.298 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.637 0.651 6.028 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.632 2.051 5.944 1.00 0.00 C ATOM 0 H TRP A 5 4.828 -3.452 2.599 1.00 0.00 H new ATOM 0 HA TRP A 5 5.899 -0.795 1.870 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.858 -1.465 4.317 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.503 -2.023 4.548 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.737 1.129 3.161 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.096 3.229 3.827 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.604 -1.173 5.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.574 3.786 5.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.450 0.145 6.528 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.440 2.621 6.379 1.00 0.00 H new ATOM 74 N HIS A 6 8.372 -1.570 2.355 1.00 0.00 N ATOM 75 CA HIS A 6 9.732 -2.049 2.146 1.00 0.00 C ATOM 76 C HIS A 6 10.708 -1.108 2.847 1.00 0.00 C ATOM 77 O HIS A 6 11.382 -1.486 3.805 1.00 0.00 O ATOM 78 CB HIS A 6 10.056 -2.105 0.642 1.00 0.00 C ATOM 79 CG HIS A 6 10.458 -3.504 0.257 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.384 -3.762 -0.741 1.00 0.00 N ATOM 81 CD2 HIS A 6 10.067 -4.729 0.733 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.519 -5.097 -0.832 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.739 -5.735 0.044 1.00 0.00 N ATOM 0 H HIS A 6 8.309 -0.587 2.620 1.00 0.00 H new ATOM 0 HA HIS A 6 9.824 -3.053 2.559 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.187 -1.794 0.062 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.861 -1.408 0.408 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.347 -4.889 1.522 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.178 -5.593 -1.529 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.654 -6.742 0.179 1.00 0.00 H new ATOM 91 N ARG A 7 10.754 0.130 2.359 1.00 0.00 N ATOM 92 CA ARG A 7 11.625 1.163 2.933 1.00 0.00 C ATOM 93 C ARG A 7 11.656 2.389 2.012 1.00 0.00 C ATOM 94 O ARG A 7 11.496 2.261 0.798 1.00 0.00 O ATOM 95 CB ARG A 7 13.063 0.652 3.127 1.00 0.00 C ATOM 96 CG ARG A 7 13.294 0.302 4.600 1.00 0.00 C ATOM 97 CD ARG A 7 14.199 -0.927 4.700 1.00 0.00 C ATOM 98 NE ARG A 7 15.461 -0.696 3.993 1.00 0.00 N ATOM 99 CZ ARG A 7 16.318 -1.692 3.720 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.063 -2.927 4.080 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.426 -1.426 3.086 1.00 0.00 N ATOM 0 H ARG A 7 10.198 0.446 1.565 1.00 0.00 H new ATOM 0 HA ARG A 7 11.217 1.429 3.908 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.234 -0.226 2.504 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.775 1.413 2.808 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.751 1.146 5.117 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.341 0.105 5.091 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.399 -1.154 5.747 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.692 -1.794 4.277 1.00 0.00 H new ATOM 0 HE ARG A 7 15.696 0.252 3.699 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.200 -3.145 4.577 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.728 -3.669 3.863 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.634 -0.469 2.803 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.084 -2.175 2.873 1.00 0.00 H new ATOM 115 N PRO A 8 11.864 3.594 2.571 1.00 0.00 N ATOM 116 CA PRO A 8 11.913 4.828 1.767 1.00 0.00 C ATOM 117 C PRO A 8 13.288 5.076 1.157 1.00 0.00 C ATOM 118 O PRO A 8 13.902 6.122 1.363 1.00 0.00 O ATOM 119 CB PRO A 8 11.576 5.894 2.794 1.00 0.00 C ATOM 120 CG PRO A 8 11.939 5.332 4.165 1.00 0.00 C ATOM 121 CD PRO A 8 12.061 3.811 4.022 1.00 0.00 C ATOM 0 HA PRO A 8 11.239 4.799 0.911 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.132 6.810 2.594 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.517 6.148 2.751 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.877 5.760 4.519 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.175 5.588 4.899 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.035 3.452 4.355 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.309 3.289 4.614 1.00 0.00 H new