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 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.0096) USER MOD Single : A 10 MET CE :methyl -120:sc= -0.0617 (180deg=-1.16) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 -3.043 2.501 1.188 1.00 0.00 N ATOM 25 CA HIS A 3 -1.745 3.161 1.111 1.00 0.00 C ATOM 26 C HIS A 3 -0.929 2.622 -0.060 1.00 0.00 C ATOM 27 O HIS A 3 -1.374 1.726 -0.778 1.00 0.00 O ATOM 28 CB HIS A 3 -0.973 2.969 2.416 1.00 0.00 C ATOM 29 CG HIS A 3 -1.260 4.021 3.443 1.00 0.00 C ATOM 30 ND1 HIS A 3 -2.388 4.011 4.235 1.00 0.00 N ATOM 31 CD2 HIS A 3 -0.557 5.119 3.806 1.00 0.00 C ATOM 32 CE1 HIS A 3 -2.368 5.059 5.040 1.00 0.00 C ATOM 33 NE2 HIS A 3 -1.266 5.747 4.799 1.00 0.00 N ATOM 0 HA HIS A 3 -1.916 4.226 0.952 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -1.216 1.991 2.832 1.00 0.00 H new ATOM 0 HB3 HIS A 3 0.095 2.966 2.199 1.00 0.00 H new ATOM 0 HD2 HIS A 3 0.387 5.441 3.391 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.123 5.310 5.770 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -0.987 6.606 5.274 1.00 0.00 H new ATOM 41 N TRP A 4 0.265 3.173 -0.247 1.00 0.00 N ATOM 42 CA TRP A 4 1.141 2.747 -1.333 1.00 0.00 C ATOM 43 C TRP A 4 1.804 1.414 -1.005 1.00 0.00 C ATOM 44 O TRP A 4 1.951 0.554 -1.872 1.00 0.00 O ATOM 45 CB TRP A 4 2.208 3.810 -1.600 1.00 0.00 C ATOM 46 CG TRP A 4 3.158 3.999 -0.456 1.00 0.00 C ATOM 47 CD1 TRP A 4 2.982 4.811 0.627 1.00 0.00 C ATOM 48 CD2 TRP A 4 4.431 3.367 -0.285 1.00 0.00 C ATOM 49 NE1 TRP A 4 4.070 4.721 1.464 1.00 0.00 N ATOM 50 CE2 TRP A 4 4.972 3.841 0.926 1.00 0.00 C ATOM 51 CE3 TRP A 4 5.165 2.444 -1.035 1.00 0.00 C ATOM 52 CZ2 TRP A 4 6.213 3.424 1.401 1.00 0.00 C ATOM 53 CZ3 TRP A 4 6.396 2.032 -0.563 1.00 0.00 C ATOM 54 CH2 TRP A 4 6.910 2.520 0.646 1.00 0.00 C ATOM 0 H TRP A 4 0.649 3.915 0.338 1.00 0.00 H new ATOM 0 HA TRP A 4 0.534 2.619 -2.229 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.773 3.532 -2.490 1.00 0.00 H new ATOM 0 HB3 TRP A 4 1.718 4.759 -1.817 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.116 5.433 0.801 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.186 5.227 2.342 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.777 2.060 -1.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 6.611 3.800 2.332 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 6.973 1.321 -1.136 1.00 0.00 H new ATOM 0 HH2 TRP A 4 7.875 2.176 0.989 1.00 0.00 H new ATOM 65 N ALA A 5 2.204 1.250 0.252 1.00 0.00 N ATOM 66 CA ALA A 5 2.850 0.020 0.695 1.00 0.00 C ATOM 67 C ALA A 5 1.890 -1.162 0.619 1.00 0.00 C ATOM 68 O ALA A 5 2.309 -2.320 0.657 1.00 0.00 O ATOM 69 CB ALA A 5 3.380 0.182 2.111 1.00 0.00 C ATOM 0 H ALA A 5 2.092 1.954 0.982 1.00 0.00 H new ATOM 0 HA ALA A 5 3.687 -0.182 0.027 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.860 -0.744 2.428 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.106 0.994 2.137 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.554 0.412 2.784 1.00 0.00 H new ATOM 75 N VAL A 6 0.599 -0.865 0.510 1.00 0.00 N ATOM 76 CA VAL A 6 -0.421 -1.902 0.429 1.00 0.00 C ATOM 77 C VAL A 6 -0.332 -2.659 -0.892 1.00 0.00 C ATOM 78 O VAL A 6 -0.755 -3.810 -0.990 1.00 0.00 O ATOM 79 CB VAL A 6 -1.837 -1.312 0.575 1.00 0.00 C ATOM 80 CG1 VAL A 6 -2.856 -2.417 0.803 1.00 0.00 C ATOM 81 CG2 VAL A 6 -1.877 -0.297 1.706 1.00 0.00 C ATOM 0 H VAL A 6 0.235 0.087 0.476 1.00 0.00 H new ATOM 0 HA VAL A 6 -0.236 -2.591 1.253 1.00 0.00 H new ATOM 0 HB VAL A 6 -2.095 -0.799 -0.352 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.850 -1.980 0.904 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -2.845 -3.103 -0.044 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.605 -2.961 1.713 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.885 0.109 1.795 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.598 -0.783 2.641 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.177 0.511 1.494 1.00 0.00 H new ATOM 91 N GLY A 7 0.223 -2.003 -1.907 1.00 0.00 N ATOM 92 CA GLY A 7 0.360 -2.629 -3.208 1.00 0.00 C ATOM 93 C GLY A 7 1.626 -3.455 -3.326 1.00 0.00 C ATOM 94 O GLY A 7 1.580 -4.626 -3.702 1.00 0.00 O ATOM 0 H GLY A 7 0.580 -1.049 -1.851 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.504 -3.267 -3.393 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.359 -1.859 -3.980 1.00 0.00 H new ATOM 98 N HIS A 8 2.762 -2.841 -3.005 1.00 0.00 N ATOM 99 CA HIS A 8 4.047 -3.528 -3.077 1.00 0.00 C ATOM 100 C HIS A 8 4.137 -4.625 -2.022 1.00 0.00 C ATOM 101 O HIS A 8 4.362 -5.793 -2.343 1.00 0.00 O ATOM 102 CB HIS A 8 5.192 -2.530 -2.892 1.00 0.00 C ATOM 103 CG HIS A 8 5.695 -1.952 -4.179 1.00 0.00 C ATOM 104 ND1 HIS A 8 7.033 -1.905 -4.510 1.00 0.00 N ATOM 105 CD2 HIS A 8 5.031 -1.394 -5.219 1.00 0.00 C ATOM 106 CE1 HIS A 8 7.170 -1.343 -5.698 1.00 0.00 C ATOM 107 NE2 HIS A 8 5.971 -1.024 -6.149 1.00 0.00 N ATOM 0 H HIS A 8 2.818 -1.871 -2.693 1.00 0.00 H new ATOM 0 HA HIS A 8 4.131 -3.989 -4.061 1.00 0.00 H new ATOM 0 HB2 HIS A 8 4.856 -1.719 -2.246 1.00 0.00 H new ATOM 0 HB3 HIS A 8 6.016 -3.026 -2.379 1.00 0.00 H new ATOM 0 HD2 HIS A 8 3.962 -1.264 -5.302 1.00 0.00 H new ATOM 0 HE1 HIS A 8 8.104 -1.173 -6.213 1.00 0.00 H new ATOM 0 HE2 HIS A 8 5.775 -0.575 -7.044 1.00 0.00 H new ATOM 115 N LEU A 9 3.962 -4.243 -0.761 1.00 0.00 N ATOM 116 CA LEU A 9 4.025 -5.194 0.342 1.00 0.00 C ATOM 117 C LEU A 9 2.836 -6.150 0.306 1.00 0.00 C ATOM 118 O LEU A 9 2.996 -7.347 0.065 1.00 0.00 O ATOM 119 CB LEU A 9 4.055 -4.453 1.680 1.00 0.00 C ATOM 120 CG LEU A 9 4.954 -3.218 1.742 1.00 0.00 C ATOM 121 CD1 LEU A 9 4.953 -2.626 3.142 1.00 0.00 C ATOM 122 CD2 LEU A 9 6.371 -3.567 1.309 1.00 0.00 C ATOM 0 H LEU A 9 3.775 -3.281 -0.478 1.00 0.00 H new ATOM 0 HA LEU A 9 4.940 -5.776 0.234 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.038 -4.150 1.928 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.377 -5.151 2.452 1.00 0.00 H new ATOM 0 HG LEU A 9 4.559 -2.470 1.054 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.598 -1.748 3.166 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.938 -2.338 3.414 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.322 -3.367 3.851 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.997 -2.676 1.359 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.776 -4.332 1.971 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.357 -3.943 0.286 1.00 0.00 H new ATOM 134 N MET A 10 1.644 -5.613 0.543 1.00 0.00 N ATOM 135 CA MET A 10 0.427 -6.418 0.533 1.00 0.00 C ATOM 136 C MET A 10 -0.063 -6.645 -0.893 1.00 0.00 C ATOM 137 O MET A 10 0.448 -5.981 -1.780 1.00 0.00 O ATOM 138 CB MET A 10 -0.666 -5.738 1.358 1.00 0.00 C ATOM 139 CG MET A 10 -0.563 -6.016 2.850 1.00 0.00 C ATOM 140 SD MET A 10 0.494 -4.832 3.705 1.00 0.00 S ATOM 141 CE MET A 10 -0.669 -3.508 4.022 1.00 0.00 C ATOM 0 H MET A 10 1.494 -4.624 0.744 1.00 0.00 H new ATOM 0 HA MET A 10 0.658 -7.386 0.977 1.00 0.00 H new ATOM 0 HB2 MET A 10 -0.618 -4.662 1.193 1.00 0.00 H new ATOM 0 HB3 MET A 10 -1.640 -6.072 1.001 1.00 0.00 H new ATOM 0 HG2 MET A 10 -1.560 -5.991 3.290 1.00 0.00 H new ATOM 0 HG3 MET A 10 -0.172 -7.022 3.002 1.00 0.00 H new ATOM 0 HE1 MET A 10 -0.322 -2.595 3.538 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.647 -3.780 3.625 1.00 0.00 H new ATOM 0 HE3 MET A 10 -0.747 -3.341 5.096 1.00 0.00 H new