USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=0 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=-0.00015) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 1.896 5.117 0.259 1.00 0.00 N ATOM 25 CA HIS A 3 2.692 4.081 0.909 1.00 0.00 C ATOM 26 C HIS A 3 1.801 3.130 1.703 1.00 0.00 C ATOM 27 O HIS A 3 2.090 1.938 1.809 1.00 0.00 O ATOM 28 CB HIS A 3 3.735 4.714 1.831 1.00 0.00 C ATOM 29 CG HIS A 3 4.867 3.789 2.182 1.00 0.00 C ATOM 30 ND1 HIS A 3 4.809 2.918 3.257 1.00 0.00 N ATOM 31 CD2 HIS A 3 6.077 3.623 1.578 1.00 0.00 C ATOM 32 CE1 HIS A 3 5.956 2.256 3.285 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.756 2.647 2.289 1.00 0.00 N ATOM 0 HA HIS A 3 3.203 3.509 0.135 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.140 5.605 1.351 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.246 5.041 2.749 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.439 4.152 0.709 1.00 0.00 H new ATOM 0 HE1 HIS A 3 6.210 1.502 4.015 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.692 2.293 2.089 1.00 0.00 H new ATOM 41 N TRP A 4 0.719 3.664 2.256 1.00 0.00 N ATOM 42 CA TRP A 4 -0.213 2.862 3.041 1.00 0.00 C ATOM 43 C TRP A 4 -0.819 1.749 2.194 1.00 0.00 C ATOM 44 O TRP A 4 -0.870 0.594 2.616 1.00 0.00 O ATOM 45 CB TRP A 4 -1.323 3.746 3.613 1.00 0.00 C ATOM 46 CG TRP A 4 -1.970 3.170 4.836 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.797 3.585 6.126 1.00 0.00 C ATOM 48 CD2 TRP A 4 -2.890 2.075 4.883 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.557 2.812 6.972 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.236 1.879 6.235 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.457 1.241 3.916 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.122 0.885 6.640 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.336 0.253 4.319 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.661 0.082 5.671 1.00 0.00 C ATOM 0 H TRP A 4 0.465 4.649 2.176 1.00 0.00 H new ATOM 0 HA TRP A 4 0.340 2.408 3.863 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.909 4.725 3.856 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.083 3.903 2.848 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.158 4.399 6.435 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.607 2.917 7.985 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.213 1.366 2.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.375 0.752 7.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.779 -0.398 3.580 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.351 -0.699 5.955 1.00 0.00 H new ATOM 65 N ALA A 5 -1.277 2.103 0.998 1.00 0.00 N ATOM 66 CA ALA A 5 -1.879 1.132 0.092 1.00 0.00 C ATOM 67 C ALA A 5 -0.885 0.033 -0.272 1.00 0.00 C ATOM 68 O ALA A 5 -1.266 -1.120 -0.469 1.00 0.00 O ATOM 69 CB ALA A 5 -2.385 1.826 -1.164 1.00 0.00 C ATOM 0 H ALA A 5 -1.243 3.055 0.634 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.723 0.668 0.603 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.832 1.089 -1.832 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.133 2.571 -0.892 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.553 2.316 -1.669 1.00 0.00 H new ATOM 75 N VAL A 6 0.389 0.400 -0.360 1.00 0.00 N ATOM 76 CA VAL A 6 1.439 -0.556 -0.699 1.00 0.00 C ATOM 77 C VAL A 6 1.441 -1.735 0.265 1.00 0.00 C ATOM 78 O VAL A 6 1.886 -2.829 -0.076 1.00 0.00 O ATOM 79 CB VAL A 6 2.825 0.108 -0.688 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.904 -0.900 -1.057 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.856 1.302 -1.632 1.00 0.00 C ATOM 0 H VAL A 6 0.720 1.352 -0.202 1.00 0.00 H new ATOM 0 HA VAL A 6 1.227 -0.917 -1.705 1.00 0.00 H new ATOM 0 HB VAL A 6 3.025 0.468 0.321 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.878 -0.411 -1.044 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.899 -1.718 -0.337 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.709 -1.293 -2.055 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.846 1.758 -1.610 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.632 0.970 -2.646 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.112 2.034 -1.317 1.00 0.00 H new ATOM 91 N GLY A 7 0.940 -1.504 1.476 1.00 0.00 N ATOM 92 CA GLY A 7 0.894 -2.556 2.474 1.00 0.00 C ATOM 93 C GLY A 7 0.203 -3.806 1.966 1.00 0.00 C ATOM 94 O GLY A 7 0.602 -4.923 2.297 1.00 0.00 O ATOM 0 H GLY A 7 0.565 -0.606 1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.909 -2.805 2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.373 -2.191 3.359 1.00 0.00 H new ATOM 98 N HIS A 8 -0.837 -3.620 1.160 1.00 0.00 N ATOM 99 CA HIS A 8 -1.586 -4.743 0.605 1.00 0.00 C ATOM 100 C HIS A 8 -0.942 -5.242 -0.683 1.00 0.00 C ATOM 101 O HIS A 8 -1.033 -6.424 -1.018 1.00 0.00 O ATOM 102 CB HIS A 8 -3.036 -4.333 0.341 1.00 0.00 C ATOM 103 CG HIS A 8 -3.760 -3.870 1.576 1.00 0.00 C ATOM 104 ND1 HIS A 8 -3.471 -4.368 2.836 1.00 0.00 N ATOM 105 CD2 HIS A 8 -4.756 -2.951 1.711 1.00 0.00 C ATOM 106 CE1 HIS A 8 -4.279 -3.757 3.690 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.074 -2.890 3.057 1.00 0.00 N ATOM 0 H HIS A 8 -1.181 -2.703 0.876 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.572 -5.554 1.333 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.051 -3.534 -0.401 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.572 -5.178 -0.090 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.212 -2.378 0.917 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.293 -3.936 4.755 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.783 -2.294 3.485 1.00 0.00 H new ATOM 115 N LEU A 9 -0.292 -4.336 -1.404 1.00 0.00 N ATOM 116 CA LEU A 9 0.368 -4.684 -2.657 1.00 0.00 C ATOM 117 C LEU A 9 1.554 -5.611 -2.410 1.00 0.00 C ATOM 118 O LEU A 9 1.877 -6.457 -3.244 1.00 0.00 O ATOM 119 CB LEU A 9 0.837 -3.419 -3.378 1.00 0.00 C ATOM 120 CG LEU A 9 -0.265 -2.498 -3.904 1.00 0.00 C ATOM 121 CD1 LEU A 9 0.276 -1.095 -4.133 1.00 0.00 C ATOM 122 CD2 LEU A 9 -0.860 -3.058 -5.187 1.00 0.00 C ATOM 0 H LEU A 9 -0.208 -3.354 -1.142 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.353 -5.207 -3.285 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.465 -2.847 -2.695 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.466 -3.715 -4.217 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.055 -2.443 -3.155 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.522 -0.454 -4.507 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.654 -0.693 -3.193 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.084 -1.131 -4.863 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.642 -2.390 -5.547 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.079 -3.143 -5.943 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.285 -4.042 -4.992 1.00 0.00 H new ATOM 134 N MET A 10 2.195 -5.448 -1.258 1.00 0.00 N ATOM 135 CA MET A 10 3.343 -6.273 -0.899 1.00 0.00 C ATOM 136 C MET A 10 2.905 -7.692 -0.552 1.00 0.00 C ATOM 137 O MET A 10 2.155 -7.840 0.399 1.00 0.00 O ATOM 138 CB MET A 10 4.093 -5.655 0.282 1.00 0.00 C ATOM 139 CG MET A 10 5.530 -6.135 0.407 1.00 0.00 C ATOM 140 SD MET A 10 5.665 -7.705 1.284 1.00 0.00 S ATOM 141 CE MET A 10 5.866 -7.135 2.970 1.00 0.00 C ATOM 0 H MET A 10 1.939 -4.753 -0.557 1.00 0.00 H new ATOM 0 HA MET A 10 4.010 -6.318 -1.760 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.089 -4.570 0.177 1.00 0.00 H new ATOM 0 HB3 MET A 10 3.559 -5.888 1.203 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.961 -6.241 -0.588 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.117 -5.380 0.930 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.963 -7.993 3.635 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.762 -6.518 3.041 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.996 -6.547 3.261 1.00 0.00 H new