USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 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 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.883 F(o=-2.4!,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 10 N ASN A 2 -5.436 0.379 -3.216 1.00 0.00 N ATOM 11 CA ASN A 2 -5.002 -0.028 -1.860 1.00 0.00 C ATOM 12 C ASN A 2 -3.786 0.786 -1.449 1.00 0.00 C ATOM 13 O ASN A 2 -2.662 0.331 -1.520 1.00 0.00 O ATOM 14 CB ASN A 2 -4.646 -1.513 -1.944 1.00 0.00 C ATOM 15 CG ASN A 2 -5.906 -2.351 -1.731 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.597 -2.686 -2.673 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.234 -2.705 -0.520 1.00 0.00 N ATOM 0 HA ASN A 2 -5.784 0.142 -1.120 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.206 -1.738 -2.916 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -3.899 -1.762 -1.191 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.072 -3.264 -0.362 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.653 -2.423 0.269 1.00 0.00 H new ATOM 24 N LEU A 3 -4.014 1.964 -0.962 1.00 0.00 N ATOM 25 CA LEU A 3 -2.876 2.798 -0.469 1.00 0.00 C ATOM 26 C LEU A 3 -2.100 1.884 0.458 1.00 0.00 C ATOM 27 O LEU A 3 -0.895 1.939 0.593 1.00 0.00 O ATOM 28 CB LEU A 3 -3.511 3.961 0.295 1.00 0.00 C ATOM 29 CG LEU A 3 -3.786 5.116 -0.671 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.195 5.659 -0.428 1.00 0.00 C ATOM 31 CD2 LEU A 3 -2.763 6.230 -0.436 1.00 0.00 C ATOM 0 H LEU A 3 -4.936 2.393 -0.880 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.218 3.195 -1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.439 3.637 0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.847 4.291 1.094 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.706 4.759 -1.698 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.392 6.482 -1.116 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.924 4.866 -0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.275 6.017 0.598 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.957 7.053 -1.123 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.844 6.587 0.591 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.758 5.844 -0.608 1.00 0.00 H new ATOM 43 N TRP A 4 -2.843 0.988 1.030 1.00 0.00 N ATOM 44 CA TRP A 4 -2.303 -0.057 1.903 1.00 0.00 C ATOM 45 C TRP A 4 -0.923 -0.475 1.438 1.00 0.00 C ATOM 46 O TRP A 4 0.080 -0.290 2.097 1.00 0.00 O ATOM 47 CB TRP A 4 -3.258 -1.191 1.585 1.00 0.00 C ATOM 48 CG TRP A 4 -4.083 -1.509 2.735 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.817 -2.399 3.682 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.337 -0.934 3.025 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.869 -2.391 4.589 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.845 -1.481 4.208 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.049 0.022 2.343 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -7.078 -1.069 4.717 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.293 0.457 2.828 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.809 -0.090 4.022 1.00 0.00 C ATOM 0 H TRP A 4 -3.856 0.945 0.915 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.221 0.235 2.950 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.892 -0.913 0.743 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.694 -2.073 1.282 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.936 -3.021 3.738 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.918 -2.976 5.423 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.651 0.441 1.431 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.464 -1.496 5.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.853 1.207 2.289 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.764 0.243 4.401 1.00 0.00 H new ATOM 67 N ALA A 5 -0.913 -1.069 0.289 1.00 0.00 N ATOM 68 CA ALA A 5 0.330 -1.571 -0.315 1.00 0.00 C ATOM 69 C ALA A 5 1.246 -0.418 -0.726 1.00 0.00 C ATOM 70 O ALA A 5 2.432 -0.594 -0.919 1.00 0.00 O ATOM 71 CB ALA A 5 -0.186 -2.328 -1.529 1.00 0.00 C ATOM 0 H ALA A 5 -1.748 -1.231 -0.274 1.00 0.00 H new ATOM 0 HA ALA A 5 0.930 -2.184 0.358 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.654 -2.758 -2.074 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.853 -3.126 -1.204 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.729 -1.644 -2.181 1.00 0.00 H new ATOM 77 N THR A 6 0.711 0.764 -0.847 1.00 0.00 N ATOM 78 CA THR A 6 1.554 1.924 -1.228 1.00 0.00 C ATOM 79 C THR A 6 2.278 2.444 0.012 1.00 0.00 C ATOM 80 O THR A 6 3.126 3.310 -0.065 1.00 0.00 O ATOM 81 CB THR A 6 0.568 2.963 -1.753 1.00 0.00 C ATOM 82 OG1 THR A 6 0.163 2.609 -3.068 1.00 0.00 O ATOM 83 CG2 THR A 6 1.233 4.338 -1.775 1.00 0.00 C ATOM 0 H THR A 6 -0.276 0.975 -0.698 1.00 0.00 H new ATOM 0 HA THR A 6 2.313 1.678 -1.971 1.00 0.00 H new ATOM 0 HB THR A 6 -0.304 2.996 -1.100 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.472 3.275 -3.405 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.526 5.078 -2.150 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.541 4.610 -0.765 1.00 0.00 H new ATOM 0 HG23 THR A 6 2.107 4.309 -2.425 1.00 0.00 H new ATOM 91 N GLY A 7 1.944 1.916 1.157 1.00 0.00 N ATOM 92 CA GLY A 7 2.609 2.371 2.405 1.00 0.00 C ATOM 93 C GLY A 7 3.304 1.182 3.066 1.00 0.00 C ATOM 94 O GLY A 7 4.126 1.339 3.947 1.00 0.00 O ATOM 0 H GLY A 7 1.239 1.189 1.280 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.335 3.153 2.180 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.875 2.803 3.086 1.00 0.00 H new ATOM 98 N HIS A 8 2.980 -0.009 2.644 1.00 0.00 N ATOM 99 CA HIS A 8 3.622 -1.214 3.244 1.00 0.00 C ATOM 100 C HIS A 8 4.891 -1.576 2.468 1.00 0.00 C ATOM 101 O HIS A 8 5.802 -2.182 2.996 1.00 0.00 O ATOM 102 CB HIS A 8 2.578 -2.325 3.115 1.00 0.00 C ATOM 103 CG HIS A 8 3.227 -3.657 3.369 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.134 -4.388 2.644 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 2.959 -4.406 4.504 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.426 -5.571 3.315 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.692 -5.531 4.429 1.00 0.00 N flip ATOM 0 H HIS A 8 2.299 -0.201 1.910 1.00 0.00 H new ATOM 0 HA HIS A 8 3.918 -1.053 4.281 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.768 -2.162 3.826 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.135 -2.308 2.119 1.00 0.00 H new ATOM 0 HD2 HIS A 8 2.285 -4.135 5.303 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.101 -6.353 3.002 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.688 -6.265 5.138 1.00 0.00 H new ATOM 115 N PHE A 9 4.956 -1.208 1.218 1.00 0.00 N ATOM 116 CA PHE A 9 6.165 -1.529 0.406 1.00 0.00 C ATOM 117 C PHE A 9 7.145 -0.355 0.431 1.00 0.00 C ATOM 118 O PHE A 9 8.347 -0.534 0.420 1.00 0.00 O ATOM 119 CB PHE A 9 5.638 -1.758 -1.011 1.00 0.00 C ATOM 120 CG PHE A 9 5.068 -3.152 -1.118 1.00 0.00 C ATOM 121 CD1 PHE A 9 5.864 -4.260 -0.804 1.00 0.00 C ATOM 122 CD2 PHE A 9 3.744 -3.336 -1.533 1.00 0.00 C ATOM 123 CE1 PHE A 9 5.336 -5.552 -0.904 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.215 -4.629 -1.632 1.00 0.00 C ATOM 125 CZ PHE A 9 4.011 -5.736 -1.318 1.00 0.00 C ATOM 0 H PHE A 9 4.224 -0.699 0.723 1.00 0.00 H new ATOM 0 HA PHE A 9 6.702 -2.398 0.788 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.871 -1.021 -1.249 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.442 -1.626 -1.735 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.886 -4.118 -0.485 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.131 -2.481 -1.777 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.950 -6.407 -0.662 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.193 -4.772 -1.951 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.603 -6.733 -1.395 1.00 0.00 H new