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= -0.0214 X(o=-0.021,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 4 3.316 -3.351 -0.858 1.00 0.00 N ATOM 40 CA SER A 4 3.937 -3.796 0.388 1.00 0.00 C ATOM 41 C SER A 4 4.952 -2.769 0.864 1.00 0.00 C ATOM 42 O SER A 4 5.509 -2.006 0.075 1.00 0.00 O ATOM 43 CB SER A 4 4.640 -5.139 0.189 1.00 0.00 C ATOM 44 OG SER A 4 4.908 -5.723 1.458 1.00 0.00 O ATOM 0 HA SER A 4 3.152 -3.909 1.136 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.015 -5.805 -0.406 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.570 -4.998 -0.362 1.00 0.00 H new ATOM 0 HG SER A 4 5.357 -6.585 1.333 1.00 0.00 H new ATOM 50 N TRP A 5 5.177 -2.755 2.171 1.00 0.00 N ATOM 51 CA TRP A 5 6.115 -1.813 2.762 1.00 0.00 C ATOM 52 C TRP A 5 7.550 -2.320 2.624 1.00 0.00 C ATOM 53 O TRP A 5 7.901 -3.388 3.126 1.00 0.00 O ATOM 54 CB TRP A 5 5.785 -1.611 4.240 1.00 0.00 C ATOM 55 CG TRP A 5 6.078 -0.199 4.627 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.342 0.876 4.266 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.173 0.306 5.436 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.920 2.012 4.804 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.052 1.712 5.536 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.247 -0.316 6.087 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.973 2.473 6.258 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.173 0.443 6.814 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.037 1.836 6.901 1.00 0.00 C ATOM 0 H TRP A 5 4.726 -3.381 2.838 1.00 0.00 H new ATOM 0 HA TRP A 5 6.027 -0.863 2.234 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.735 -1.839 4.424 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.372 -2.296 4.852 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.450 0.852 3.658 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.555 2.956 4.676 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.362 -1.388 6.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.864 3.546 6.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.997 -0.048 7.311 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.754 2.415 7.464 1.00 0.00 H new ATOM 74 N HIS A 6 8.368 -1.538 1.926 1.00 0.00 N ATOM 75 CA HIS A 6 9.769 -1.903 1.700 1.00 0.00 C ATOM 76 C HIS A 6 10.733 -0.891 2.342 1.00 0.00 C ATOM 77 O HIS A 6 11.905 -1.201 2.541 1.00 0.00 O ATOM 78 CB HIS A 6 10.053 -1.969 0.196 1.00 0.00 C ATOM 79 CG HIS A 6 10.026 -3.402 -0.271 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.916 -4.354 0.203 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.218 -4.057 -1.166 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.625 -5.519 -0.406 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.597 -5.394 -1.250 1.00 0.00 N ATOM 0 H HIS A 6 8.090 -0.650 1.507 1.00 0.00 H new ATOM 0 HA HIS A 6 9.931 -2.877 2.162 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.310 -1.386 -0.349 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.026 -1.526 -0.019 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.410 -3.604 -1.721 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.158 -6.442 -0.233 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.180 -6.121 -1.831 1.00 0.00 H new ATOM 91 N ARG A 7 10.218 0.318 2.635 1.00 0.00 N ATOM 92 CA ARG A 7 10.995 1.423 3.244 1.00 0.00 C ATOM 93 C ARG A 7 11.537 2.353 2.158 1.00 0.00 C ATOM 94 O ARG A 7 11.850 1.904 1.054 1.00 0.00 O ATOM 95 CB ARG A 7 12.185 0.952 4.101 1.00 0.00 C ATOM 96 CG ARG A 7 11.705 -0.050 5.148 1.00 0.00 C ATOM 97 CD ARG A 7 12.776 -1.120 5.375 1.00 0.00 C ATOM 98 NE ARG A 7 12.413 -1.983 6.504 1.00 0.00 N ATOM 99 CZ ARG A 7 13.234 -2.939 6.965 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.410 -3.146 6.424 1.00 0.00 N ATOM 101 NH2 ARG A 7 12.856 -3.677 7.974 1.00 0.00 N ATOM 0 H ARG A 7 9.244 0.561 2.456 1.00 0.00 H new ATOM 0 HA ARG A 7 10.294 1.938 3.901 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.943 0.493 3.466 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.653 1.806 4.590 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.489 0.465 6.084 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.777 -0.517 4.819 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.893 -1.722 4.474 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.738 -0.644 5.568 1.00 0.00 H new ATOM 0 HE ARG A 7 11.507 -1.852 6.953 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.717 -2.575 5.637 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.018 -3.878 6.790 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.944 -3.524 8.404 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.473 -4.406 8.332 1.00 0.00 H new ATOM 115 N PRO A 8 11.673 3.660 2.451 1.00 0.00 N ATOM 116 CA PRO A 8 12.202 4.628 1.470 1.00 0.00 C ATOM 117 C PRO A 8 13.728 4.664 1.441 1.00 0.00 C ATOM 118 O PRO A 8 14.343 5.731 1.494 1.00 0.00 O ATOM 119 CB PRO A 8 11.650 5.943 1.987 1.00 0.00 C ATOM 120 CG PRO A 8 11.378 5.767 3.477 1.00 0.00 C ATOM 121 CD PRO A 8 11.302 4.263 3.756 1.00 0.00 C ATOM 0 HA PRO A 8 11.914 4.385 0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.362 6.751 1.819 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.735 6.210 1.458 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.170 6.227 4.068 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.445 6.257 3.757 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.989 3.965 4.548 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.303 3.961 4.070 1.00 0.00 H new