USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 61 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 3 HIS : no HD1:sc= -0.0869 X(o=-0.087,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.449 K(o=-0.45,f=-1.5) USER MOD Single : A 10 MET CE :methyl -153:sc= -0.915 (180deg=-1.94!) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 2.776 6.221 -1.716 1.00 64.43 N ATOM 25 CA HIS A 3 1.660 6.465 -0.810 1.00 53.53 C ATOM 26 C HIS A 3 0.635 5.338 -0.891 1.00 4.31 C ATOM 27 O HIS A 3 0.423 4.608 0.078 1.00 4.44 O ATOM 28 CB HIS A 3 0.992 7.800 -1.139 1.00 23.25 C ATOM 29 CG HIS A 3 0.171 8.366 -0.013 1.00 74.25 C ATOM 30 ND1 HIS A 3 -0.682 9.444 -0.185 1.00 72.24 N ATOM 31 CD2 HIS A 3 0.095 7.980 1.291 1.00 14.52 C ATOM 32 CE1 HIS A 3 -1.246 9.685 0.991 1.00 53.43 C ATOM 33 NE2 HIS A 3 -0.807 8.825 1.914 1.00 2.23 N ATOM 0 HA HIS A 3 2.052 6.502 0.206 1.00 53.53 H new ATOM 0 HB2 HIS A 3 1.761 8.522 -1.413 1.00 23.25 H new ATOM 0 HB3 HIS A 3 0.352 7.669 -2.012 1.00 23.25 H new ATOM 0 HD2 HIS A 3 0.637 7.167 1.752 1.00 14.52 H new ATOM 0 HE1 HIS A 3 -1.963 10.471 1.177 1.00 53.43 H new ATOM 0 HE2 HIS A 3 -1.085 8.796 2.895 1.00 2.23 H new ATOM 41 N TRP A 4 0.004 5.201 -2.051 1.00 42.43 N ATOM 42 CA TRP A 4 -0.999 4.162 -2.258 1.00 62.11 C ATOM 43 C TRP A 4 -0.342 2.837 -2.630 1.00 13.23 C ATOM 44 O TRP A 4 0.875 2.685 -2.519 1.00 53.22 O ATOM 45 CB TRP A 4 -1.982 4.582 -3.353 1.00 35.31 C ATOM 46 CG TRP A 4 -1.448 4.384 -4.738 1.00 44.14 C ATOM 47 CD1 TRP A 4 -0.191 4.681 -5.184 1.00 51.04 C ATOM 48 CD2 TRP A 4 -2.156 3.845 -5.860 1.00 43.14 C ATOM 49 NE1 TRP A 4 -0.076 4.359 -6.515 1.00 52.33 N ATOM 50 CE2 TRP A 4 -1.268 3.844 -6.953 1.00 1.14 C ATOM 51 CE3 TRP A 4 -3.455 3.362 -6.047 1.00 24.24 C ATOM 52 CZ2 TRP A 4 -1.638 3.379 -8.213 1.00 73.14 C ATOM 53 CZ3 TRP A 4 -3.821 2.902 -7.298 1.00 31.23 C ATOM 54 CH2 TRP A 4 -2.915 2.913 -8.366 1.00 45.41 C ATOM 0 H TRP A 4 0.169 5.796 -2.863 1.00 42.43 H new ATOM 0 HA TRP A 4 -1.543 4.027 -1.323 1.00 62.11 H new ATOM 0 HB2 TRP A 4 -2.904 4.011 -3.242 1.00 35.31 H new ATOM 0 HB3 TRP A 4 -2.239 5.633 -3.217 1.00 35.31 H new ATOM 0 HD1 TRP A 4 0.596 5.106 -4.579 1.00 51.04 H new ATOM 0 HE1 TRP A 4 0.761 4.483 -7.085 1.00 52.33 H new ATOM 0 HE3 TRP A 4 -4.160 3.349 -5.229 1.00 24.24 H new ATOM 0 HZ2 TRP A 4 -0.942 3.386 -9.039 1.00 73.14 H new ATOM 0 HZ3 TRP A 4 -4.822 2.528 -7.454 1.00 31.23 H new ATOM 0 HH2 TRP A 4 -3.231 2.546 -9.331 1.00 45.41 H new ATOM 65 N ALA A 5 -1.153 1.883 -3.073 1.00 21.14 N ATOM 66 CA ALA A 5 -0.649 0.572 -3.464 1.00 73.10 C ATOM 67 C ALA A 5 -0.065 -0.170 -2.266 1.00 4.15 C ATOM 68 O ALA A 5 0.882 -0.944 -2.405 1.00 20.43 O ATOM 69 CB ALA A 5 0.396 0.715 -4.560 1.00 30.42 C ATOM 0 H ALA A 5 -2.162 1.993 -3.170 1.00 21.14 H new ATOM 0 HA ALA A 5 -1.485 -0.013 -3.848 1.00 73.10 H new ATOM 0 HB1 ALA A 5 0.764 -0.271 -4.843 1.00 30.42 H new ATOM 0 HB2 ALA A 5 -0.052 1.198 -5.429 1.00 30.42 H new ATOM 0 HB3 ALA A 5 1.225 1.321 -4.195 1.00 30.42 H new ATOM 75 N VAL A 6 -0.637 0.071 -1.091 1.00 33.31 N ATOM 76 CA VAL A 6 -0.173 -0.577 0.132 1.00 52.11 C ATOM 77 C VAL A 6 -0.991 -1.826 0.436 1.00 32.42 C ATOM 78 O VAL A 6 -1.076 -2.261 1.585 1.00 45.42 O ATOM 79 CB VAL A 6 -0.248 0.380 1.334 1.00 51.14 C ATOM 80 CG1 VAL A 6 0.614 1.610 1.096 1.00 72.42 C ATOM 81 CG2 VAL A 6 -1.691 0.775 1.612 1.00 11.13 C ATOM 0 H VAL A 6 -1.422 0.709 -0.959 1.00 33.31 H new ATOM 0 HA VAL A 6 0.867 -0.860 -0.033 1.00 52.11 H new ATOM 0 HB VAL A 6 0.139 -0.138 2.211 1.00 51.14 H new ATOM 0 HG11 VAL A 6 0.547 2.274 1.958 1.00 72.42 H new ATOM 0 HG12 VAL A 6 1.651 1.306 0.952 1.00 72.42 H new ATOM 0 HG13 VAL A 6 0.263 2.134 0.207 1.00 72.42 H new ATOM 0 HG21 VAL A 6 -1.725 1.452 2.465 1.00 11.13 H new ATOM 0 HG22 VAL A 6 -2.107 1.274 0.736 1.00 11.13 H new ATOM 0 HG23 VAL A 6 -2.276 -0.117 1.833 1.00 11.13 H new ATOM 91 N GLY A 7 -1.592 -2.401 -0.600 1.00 45.33 N ATOM 92 CA GLY A 7 -2.397 -3.597 -0.423 1.00 12.21 C ATOM 93 C GLY A 7 -2.083 -4.664 -1.453 1.00 61.13 C ATOM 94 O GLY A 7 -2.981 -5.360 -1.929 1.00 64.10 O ATOM 0 H GLY A 7 -1.536 -2.061 -1.560 1.00 45.33 H new ATOM 0 HA2 GLY A 7 -2.229 -4.000 0.576 1.00 12.21 H new ATOM 0 HA3 GLY A 7 -3.453 -3.334 -0.487 1.00 12.21 H new ATOM 98 N HIS A 8 -0.806 -4.793 -1.799 1.00 65.22 N ATOM 99 CA HIS A 8 -0.377 -5.784 -2.780 1.00 51.14 C ATOM 100 C HIS A 8 0.906 -6.475 -2.328 1.00 44.12 C ATOM 101 O HIS A 8 0.977 -7.704 -2.278 1.00 0.22 O ATOM 102 CB HIS A 8 -0.162 -5.122 -4.143 1.00 71.43 C ATOM 103 CG HIS A 8 -1.265 -4.174 -4.526 1.00 30.35 C ATOM 104 ND1 HIS A 8 -2.592 -4.564 -4.591 1.00 50.44 N ATOM 105 CD2 HIS A 8 -1.203 -2.854 -4.859 1.00 12.11 C ATOM 106 CE1 HIS A 8 -3.294 -3.501 -4.953 1.00 61.44 C ATOM 107 NE2 HIS A 8 -2.498 -2.443 -5.127 1.00 1.02 N ATOM 0 H HIS A 8 -0.051 -4.225 -1.415 1.00 65.22 H new ATOM 0 HA HIS A 8 -1.161 -6.536 -2.869 1.00 51.14 H new ATOM 0 HB2 HIS A 8 0.784 -4.581 -4.131 1.00 71.43 H new ATOM 0 HB3 HIS A 8 -0.077 -5.896 -4.906 1.00 71.43 H new ATOM 0 HD2 HIS A 8 -0.313 -2.244 -4.905 1.00 12.11 H new ATOM 0 HE1 HIS A 8 -4.365 -3.491 -5.089 1.00 61.44 H new ATOM 0 HE2 HIS A 8 -2.790 -1.506 -5.406 1.00 1.02 H new ATOM 115 N LEU A 9 1.918 -5.678 -2.003 1.00 72.24 N ATOM 116 CA LEU A 9 3.200 -6.212 -1.557 1.00 71.54 C ATOM 117 C LEU A 9 3.070 -6.861 -0.183 1.00 73.51 C ATOM 118 O LEU A 9 3.829 -7.767 0.161 1.00 71.10 O ATOM 119 CB LEU A 9 4.250 -5.102 -1.512 1.00 61.10 C ATOM 120 CG LEU A 9 5.598 -5.425 -2.160 1.00 54.24 C ATOM 121 CD1 LEU A 9 5.585 -5.047 -3.633 1.00 52.02 C ATOM 122 CD2 LEU A 9 6.725 -4.707 -1.433 1.00 34.33 C ATOM 0 H LEU A 9 1.876 -4.660 -2.040 1.00 72.24 H new ATOM 0 HA LEU A 9 3.517 -6.973 -2.270 1.00 71.54 H new ATOM 0 HB2 LEU A 9 3.837 -4.219 -2.000 1.00 61.10 H new ATOM 0 HB3 LEU A 9 4.425 -4.837 -0.469 1.00 61.10 H new ATOM 0 HG LEU A 9 5.769 -6.499 -2.083 1.00 54.24 H new ATOM 0 HD11 LEU A 9 6.552 -5.284 -4.078 1.00 52.02 H new ATOM 0 HD12 LEU A 9 4.803 -5.607 -4.145 1.00 52.02 H new ATOM 0 HD13 LEU A 9 5.391 -3.979 -3.733 1.00 52.02 H new ATOM 0 HD21 LEU A 9 7.676 -4.948 -1.908 1.00 34.33 H new ATOM 0 HD22 LEU A 9 6.560 -3.631 -1.479 1.00 34.33 H new ATOM 0 HD23 LEU A 9 6.748 -5.027 -0.391 1.00 34.33 H new ATOM 134 N MET A 10 2.103 -6.393 0.599 1.00 54.43 N ATOM 135 CA MET A 10 1.872 -6.930 1.934 1.00 34.21 C ATOM 136 C MET A 10 0.578 -7.736 1.980 1.00 51.41 C ATOM 137 O MET A 10 0.591 -8.936 2.257 1.00 51.10 O ATOM 138 CB MET A 10 1.817 -5.796 2.961 1.00 45.01 C ATOM 139 CG MET A 10 3.040 -4.894 2.935 1.00 34.53 C ATOM 140 SD MET A 10 2.612 -3.145 2.869 1.00 73.11 S ATOM 141 CE MET A 10 2.350 -2.927 1.111 1.00 42.20 C ATOM 0 H MET A 10 1.467 -5.642 0.331 1.00 54.43 H new ATOM 0 HA MET A 10 2.701 -7.593 2.180 1.00 34.21 H new ATOM 0 HB2 MET A 10 0.927 -5.194 2.778 1.00 45.01 H new ATOM 0 HB3 MET A 10 1.712 -6.224 3.958 1.00 45.01 H new ATOM 0 HG2 MET A 10 3.645 -5.083 3.822 1.00 34.53 H new ATOM 0 HG3 MET A 10 3.654 -5.146 2.071 1.00 34.53 H new ATOM 0 HE1 MET A 10 2.552 -1.891 0.839 1.00 42.20 H new ATOM 0 HE2 MET A 10 3.021 -3.585 0.559 1.00 42.20 H new ATOM 0 HE3 MET A 10 1.317 -3.173 0.864 1.00 42.20 H new