USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 6 SER OG : rot -103:sc= -2.66 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.062 1.701 -0.072 1.00 0.00 N ATOM 24 CA LEU A 3 -0.924 1.693 -1.148 1.00 0.00 C ATOM 25 C LEU A 3 -2.285 1.186 -0.662 1.00 0.00 C ATOM 26 O LEU A 3 -2.360 0.289 0.177 1.00 0.00 O ATOM 27 CB LEU A 3 -0.425 0.838 -2.309 1.00 0.00 C ATOM 28 CG LEU A 3 0.674 1.486 -3.149 1.00 0.00 C ATOM 29 CD1 LEU A 3 1.084 0.571 -4.290 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.206 2.831 -3.681 1.00 0.00 C ATOM 0 HA LEU A 3 -1.056 2.720 -1.488 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.052 -0.107 -1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.268 0.602 -2.958 1.00 0.00 H new ATOM 0 HG LEU A 3 1.545 1.649 -2.515 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.868 1.050 -4.877 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.457 -0.370 -3.886 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.222 0.375 -4.927 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.999 3.282 -4.278 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.679 2.689 -4.301 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.038 3.488 -2.846 1.00 0.00 H new ATOM 42 N PRO A 4 -3.384 1.761 -1.189 1.00 0.00 N ATOM 43 CA PRO A 4 -4.749 1.370 -0.806 1.00 0.00 C ATOM 44 C PRO A 4 -5.028 -0.108 -1.053 1.00 0.00 C ATOM 45 O PRO A 4 -5.388 -0.845 -0.135 1.00 0.00 O ATOM 46 CB PRO A 4 -5.638 2.228 -1.712 1.00 0.00 C ATOM 47 CG PRO A 4 -4.784 3.380 -2.108 1.00 0.00 C ATOM 48 CD PRO A 4 -3.387 2.838 -2.197 1.00 0.00 C ATOM 0 HA PRO A 4 -4.922 1.521 0.259 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.972 1.666 -2.584 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.532 2.562 -1.186 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.105 3.795 -3.064 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.846 4.184 -1.375 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.164 2.458 -3.194 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.643 3.602 -1.973 1.00 0.00 H new ATOM 56 N TRP A 5 -4.862 -0.532 -2.301 1.00 0.00 N ATOM 57 CA TRP A 5 -5.100 -1.924 -2.674 1.00 0.00 C ATOM 58 C TRP A 5 -3.798 -2.720 -2.665 1.00 0.00 C ATOM 59 O TRP A 5 -3.645 -3.689 -3.409 1.00 0.00 O ATOM 60 CB TRP A 5 -5.766 -2.018 -4.055 1.00 0.00 C ATOM 61 CG TRP A 5 -5.547 -0.814 -4.925 1.00 0.00 C ATOM 62 CD1 TRP A 5 -6.487 0.092 -5.324 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.307 -0.385 -5.498 1.00 0.00 C ATOM 64 NE1 TRP A 5 -5.909 1.055 -6.115 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.571 0.785 -6.236 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.001 -0.876 -5.460 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.576 1.468 -6.930 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -2.013 -0.197 -6.149 1.00 0.00 C ATOM 69 CH2 TRP A 5 -2.305 0.964 -6.875 1.00 0.00 C ATOM 0 H TRP A 5 -4.564 0.066 -3.071 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.776 -2.353 -1.934 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.385 -2.900 -4.571 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.838 -2.165 -3.920 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -7.533 0.057 -5.057 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -6.396 1.843 -6.543 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.766 -1.771 -4.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.799 2.363 -7.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -0.999 -0.568 -6.127 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.511 1.472 -7.402 1.00 0.00 H new ATOM 80 N SER A 6 -2.867 -2.304 -1.813 1.00 0.00 N ATOM 81 CA SER A 6 -1.577 -2.972 -1.693 1.00 0.00 C ATOM 82 C SER A 6 -0.727 -2.290 -0.632 1.00 0.00 C ATOM 83 O SER A 6 0.426 -1.937 -0.881 1.00 0.00 O ATOM 84 CB SER A 6 -0.840 -2.965 -3.031 1.00 0.00 C ATOM 85 OG SER A 6 -0.475 -1.651 -3.407 1.00 0.00 O ATOM 0 H SER A 6 -2.983 -1.503 -1.192 1.00 0.00 H new ATOM 0 HA SER A 6 -1.754 -4.006 -1.397 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.052 -3.587 -2.961 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.475 -3.403 -3.801 1.00 0.00 H new ATOM 0 HG SER A 6 -1.090 -1.326 -4.098 1.00 0.00 H new ATOM 91 N ASP A 7 -1.315 -2.101 0.548 1.00 0.00 N ATOM 92 CA ASP A 7 -0.637 -1.449 1.669 1.00 0.00 C ATOM 93 C ASP A 7 0.877 -1.643 1.609 1.00 0.00 C ATOM 94 O ASP A 7 1.598 -0.771 1.125 1.00 0.00 O ATOM 95 CB ASP A 7 -1.185 -1.982 2.995 1.00 0.00 C ATOM 96 CG ASP A 7 -2.513 -1.353 3.367 1.00 0.00 C ATOM 97 OD1 ASP A 7 -3.274 -0.984 2.448 1.00 0.00 O ATOM 98 OD2 ASP A 7 -2.793 -1.229 4.578 1.00 0.00 O ATOM 0 H ASP A 7 -2.270 -2.394 0.754 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.834 -0.379 1.598 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.305 -3.063 2.927 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.461 -1.791 3.787 1.00 0.00 H new ATOM 103 N GLY A 8 1.350 -2.787 2.096 1.00 0.00 N ATOM 104 CA GLY A 8 2.774 -3.066 2.080 1.00 0.00 C ATOM 105 C GLY A 8 3.565 -2.099 2.946 1.00 0.00 C ATOM 106 O GLY A 8 3.513 -0.889 2.727 1.00 0.00 O ATOM 0 H GLY A 8 0.773 -3.524 2.501 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.946 -4.085 2.428 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.140 -3.014 1.055 1.00 0.00 H new ATOM 110 N PRO A 9 4.312 -2.602 3.945 1.00 0.00 N ATOM 111 CA PRO A 9 5.111 -1.753 4.835 1.00 0.00 C ATOM 112 C PRO A 9 6.325 -1.156 4.132 1.00 0.00 C ATOM 113 O PRO A 9 7.326 -1.839 3.914 1.00 0.00 O ATOM 114 CB PRO A 9 5.553 -2.714 5.940 1.00 0.00 C ATOM 115 CG PRO A 9 5.555 -4.055 5.295 1.00 0.00 C ATOM 116 CD PRO A 9 4.439 -4.033 4.286 1.00 0.00 C ATOM 0 HA PRO A 9 4.543 -0.896 5.198 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.542 -2.455 6.318 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.869 -2.684 6.788 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.512 -4.255 4.813 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.399 -4.843 6.032 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.678 -4.635 3.409 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.513 -4.430 4.702 1.00 0.00 H new ATOM 124 N CYS A 10 6.230 0.122 3.778 1.00 0.00 N ATOM 125 CA CYS A 10 7.322 0.810 3.100 1.00 0.00 C ATOM 126 C CYS A 10 8.545 0.913 4.005 1.00 0.00 C ATOM 127 O CYS A 10 9.637 0.487 3.574 1.00 0.00 O ATOM 128 CB CYS A 10 6.878 2.206 2.659 1.00 0.00 C ATOM 129 SG CYS A 10 6.399 2.315 0.905 1.00 0.00 S ATOM 130 OXT CYS A 10 8.400 1.419 5.138 1.00 0.00 O ATOM 0 H CYS A 10 5.408 0.701 3.950 1.00 0.00 H new ATOM 0 HA CYS A 10 7.593 0.229 2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 10 6.035 2.519 3.275 1.00 0.00 H new ATOM 0 HB3 CYS A 10 7.689 2.910 2.847 1.00 0.00 H new ATOM 0 HG CYS A 10 6.037 3.533 0.629 1.00 0.00 H new