USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 74 hydrogens (2 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 Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 2 ASN : amide:sc= -0.0622 K(o=-0.062,f=-4.4!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS :FLIP+bothHN:sc= -9.33! C(o=-13!,f=-9.3!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.020 0.391 3.475 1.00 0.00 N ATOM 2 CA GLY A 1 10.747 0.627 2.030 1.00 0.00 C ATOM 3 C GLY A 1 9.470 -0.109 1.623 1.00 0.00 C ATOM 4 O GLY A 1 9.428 -0.796 0.623 1.00 0.00 O ATOM 0 H1 GLY A 1 11.889 0.892 3.751 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.222 0.744 4.041 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.140 -0.628 3.644 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.640 1.695 1.839 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.587 0.279 1.429 1.00 0.00 H new ATOM 10 N ASN A 2 8.423 0.031 2.391 1.00 0.00 N ATOM 11 CA ASN A 2 7.148 -0.661 2.045 1.00 0.00 C ATOM 12 C ASN A 2 6.125 0.341 1.515 1.00 0.00 C ATOM 13 O ASN A 2 5.480 1.046 2.266 1.00 0.00 O ATOM 14 CB ASN A 2 6.653 -1.286 3.349 1.00 0.00 C ATOM 15 CG ASN A 2 6.736 -0.258 4.480 1.00 0.00 C ATOM 16 OD1 ASN A 2 7.814 0.110 4.904 1.00 0.00 O ATOM 17 ND2 ASN A 2 5.637 0.224 4.990 1.00 0.00 N ATOM 0 H ASN A 2 8.395 0.594 3.241 1.00 0.00 H new ATOM 0 HA ASN A 2 7.294 -1.411 1.267 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.625 -1.629 3.232 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.255 -2.161 3.595 1.00 0.00 H new ATOM 0 HD21 ASN A 2 5.682 0.909 5.744 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.732 -0.084 4.635 1.00 0.00 H new ATOM 24 N LEU A 3 5.955 0.395 0.224 1.00 0.00 N ATOM 25 CA LEU A 3 4.958 1.328 -0.360 1.00 0.00 C ATOM 26 C LEU A 3 3.725 0.520 -0.759 1.00 0.00 C ATOM 27 O LEU A 3 2.643 1.048 -0.921 1.00 0.00 O ATOM 28 CB LEU A 3 5.656 1.949 -1.584 1.00 0.00 C ATOM 29 CG LEU A 3 4.702 1.965 -2.785 1.00 0.00 C ATOM 30 CD1 LEU A 3 3.516 2.883 -2.485 1.00 0.00 C ATOM 31 CD2 LEU A 3 5.434 2.476 -4.023 1.00 0.00 C ATOM 0 H LEU A 3 6.467 -0.170 -0.453 1.00 0.00 H new ATOM 0 HA LEU A 3 4.630 2.109 0.326 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.978 2.964 -1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.552 1.379 -1.829 1.00 0.00 H new ATOM 0 HG LEU A 3 4.345 0.952 -2.969 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.839 2.894 -3.339 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.986 2.517 -1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.877 3.894 -2.296 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.751 2.485 -4.872 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.797 3.487 -3.839 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.278 1.822 -4.243 1.00 0.00 H new ATOM 43 N TRP A 4 3.888 -0.766 -0.910 1.00 0.00 N ATOM 44 CA TRP A 4 2.734 -1.618 -1.289 1.00 0.00 C ATOM 45 C TRP A 4 1.844 -1.847 -0.081 1.00 0.00 C ATOM 46 O TRP A 4 0.887 -2.592 -0.129 1.00 0.00 O ATOM 47 CB TRP A 4 3.345 -2.923 -1.775 1.00 0.00 C ATOM 48 CG TRP A 4 3.992 -3.669 -0.655 1.00 0.00 C ATOM 49 CD1 TRP A 4 4.176 -3.216 0.603 1.00 0.00 C ATOM 50 CD2 TRP A 4 4.538 -5.011 -0.689 1.00 0.00 C ATOM 51 NE1 TRP A 4 4.811 -4.199 1.343 1.00 0.00 N ATOM 52 CE2 TRP A 4 5.055 -5.327 0.586 1.00 0.00 C ATOM 53 CE3 TRP A 4 4.630 -5.968 -1.705 1.00 0.00 C ATOM 54 CZ2 TRP A 4 5.650 -6.562 0.845 1.00 0.00 C ATOM 55 CZ3 TRP A 4 5.226 -7.216 -1.453 1.00 0.00 C ATOM 56 CH2 TRP A 4 5.736 -7.512 -0.180 1.00 0.00 C ATOM 0 H TRP A 4 4.772 -1.260 -0.787 1.00 0.00 H new ATOM 0 HA TRP A 4 2.111 -1.161 -2.058 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.571 -3.543 -2.229 1.00 0.00 H new ATOM 0 HB3 TRP A 4 4.082 -2.715 -2.550 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.877 -2.246 0.972 1.00 0.00 H new ATOM 0 HE1 TRP A 4 5.067 -4.102 2.326 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.241 -5.747 -2.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 6.041 -6.783 1.827 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 5.292 -7.950 -2.243 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.194 -8.471 0.009 1.00 0.00 H new ATOM 67 N ALA A 5 2.146 -1.196 1.009 1.00 0.00 N ATOM 68 CA ALA A 5 1.315 -1.366 2.206 1.00 0.00 C ATOM 69 C ALA A 5 0.004 -0.598 2.002 1.00 0.00 C ATOM 70 O ALA A 5 -0.846 -0.551 2.867 1.00 0.00 O ATOM 71 CB ALA A 5 2.127 -0.760 3.351 1.00 0.00 C ATOM 0 H ALA A 5 2.934 -0.557 1.110 1.00 0.00 H new ATOM 0 HA ALA A 5 1.066 -2.407 2.412 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.567 -0.851 4.282 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.075 -1.289 3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.318 0.293 3.144 1.00 0.00 H new ATOM 77 N THR A 6 -0.143 0.024 0.854 1.00 0.00 N ATOM 78 CA THR A 6 -1.370 0.815 0.556 1.00 0.00 C ATOM 79 C THR A 6 -2.078 0.226 -0.666 1.00 0.00 C ATOM 80 O THR A 6 -3.290 0.203 -0.753 1.00 0.00 O ATOM 81 CB THR A 6 -0.821 2.218 0.264 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.890 3.006 1.444 1.00 0.00 O ATOM 83 CG2 THR A 6 -1.616 2.903 -0.854 1.00 0.00 C ATOM 0 H THR A 6 0.548 0.013 0.104 1.00 0.00 H new ATOM 0 HA THR A 6 -2.104 0.817 1.362 1.00 0.00 H new ATOM 0 HB THR A 6 0.214 2.120 -0.063 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.538 3.902 1.260 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.204 3.895 -1.038 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.550 2.308 -1.765 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.660 2.994 -0.555 1.00 0.00 H new ATOM 91 N GLY A 7 -1.317 -0.246 -1.611 1.00 0.00 N ATOM 92 CA GLY A 7 -1.917 -0.836 -2.842 1.00 0.00 C ATOM 93 C GLY A 7 -2.988 -1.854 -2.455 1.00 0.00 C ATOM 94 O GLY A 7 -3.848 -2.196 -3.242 1.00 0.00 O ATOM 0 H GLY A 7 -0.297 -0.249 -1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.354 -0.050 -3.458 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.144 -1.317 -3.441 1.00 0.00 H new ATOM 98 N HIS A 8 -2.944 -2.342 -1.248 1.00 0.00 N ATOM 99 CA HIS A 8 -3.963 -3.337 -0.809 1.00 0.00 C ATOM 100 C HIS A 8 -5.352 -2.699 -0.796 1.00 0.00 C ATOM 101 O HIS A 8 -6.306 -3.232 -1.326 1.00 0.00 O ATOM 102 CB HIS A 8 -3.512 -3.755 0.598 1.00 0.00 C ATOM 103 CG HIS A 8 -4.091 -2.860 1.648 1.00 0.00 C ATOM 104 ND1 HIS A 8 -3.550 -1.818 2.327 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 -5.385 -2.999 2.125 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 -4.479 -1.299 3.223 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 -5.572 -2.050 3.061 1.00 0.00 N flip ATOM 0 H HIS A 8 -2.247 -2.096 -0.545 1.00 0.00 H new ATOM 0 HA HIS A 8 -4.036 -4.196 -1.475 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.816 -4.784 0.788 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.424 -3.728 0.655 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -2.601 -1.466 2.199 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -6.109 -3.733 1.805 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.346 -0.470 3.902 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.440 -1.920 3.581 1.00 0.00 H new ATOM 115 N PHE A 9 -5.461 -1.558 -0.192 1.00 0.00 N ATOM 116 CA PHE A 9 -6.761 -0.853 -0.125 1.00 0.00 C ATOM 117 C PHE A 9 -6.925 0.040 -1.338 1.00 0.00 C ATOM 118 O PHE A 9 -7.984 0.583 -1.588 1.00 0.00 O ATOM 119 CB PHE A 9 -6.630 0.005 1.112 1.00 0.00 C ATOM 120 CG PHE A 9 -7.782 -0.252 2.053 1.00 0.00 C ATOM 121 CD1 PHE A 9 -8.301 -1.545 2.191 1.00 0.00 C ATOM 122 CD2 PHE A 9 -8.332 0.804 2.789 1.00 0.00 C ATOM 123 CE1 PHE A 9 -9.370 -1.782 3.065 1.00 0.00 C ATOM 124 CE2 PHE A 9 -9.401 0.569 3.662 1.00 0.00 C ATOM 125 CZ PHE A 9 -9.919 -0.724 3.800 1.00 0.00 C ATOM 0 H PHE A 9 -4.689 -1.075 0.267 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.614 -1.531 -0.098 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.687 -0.210 1.614 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.609 1.058 0.832 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -7.877 -2.360 1.623 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.931 1.801 2.683 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.770 -2.779 3.172 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.826 1.385 4.228 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.743 -0.906 4.474 1.00 0.00 H new ATOM 135 N MET A 10 -5.889 0.195 -2.099 1.00 0.00 N ATOM 136 CA MET A 10 -5.995 1.045 -3.290 1.00 0.00 C ATOM 137 C MET A 10 -6.106 0.142 -4.489 1.00 0.00 C ATOM 138 O MET A 10 -5.825 0.530 -5.605 1.00 0.00 O ATOM 139 CB MET A 10 -4.714 1.879 -3.331 1.00 0.00 C ATOM 140 CG MET A 10 -5.072 3.366 -3.328 1.00 0.00 C ATOM 141 SD MET A 10 -3.638 4.333 -3.861 1.00 0.00 S ATOM 142 CE MET A 10 -4.106 5.889 -3.065 1.00 0.00 C ATOM 0 H MET A 10 -4.976 -0.232 -1.943 1.00 0.00 H new ATOM 0 HA MET A 10 -6.864 1.703 -3.278 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.087 1.644 -2.471 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.137 1.635 -4.223 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.915 3.549 -3.994 1.00 0.00 H new ATOM 0 HG3 MET A 10 -5.381 3.675 -2.329 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.346 6.644 -3.267 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.065 6.225 -3.459 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.189 5.737 -1.989 1.00 0.00 H new HETATM 152 N NH2 A 11 -6.507 -1.068 -4.283 1.00 0.00 N TER 155 NH2 A 11