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 180:sc= 0 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.033 0.745 -0.338 1.00 0.00 N ATOM 24 CA LEU A 3 -0.974 1.155 -1.310 1.00 0.00 C ATOM 25 C LEU A 3 -2.375 1.114 -0.701 1.00 0.00 C ATOM 26 O LEU A 3 -2.582 0.526 0.360 1.00 0.00 O ATOM 27 CB LEU A 3 -0.907 0.254 -2.549 1.00 0.00 C ATOM 28 CG LEU A 3 0.382 0.359 -3.383 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.057 0.364 -4.868 1.00 0.00 C ATOM 30 CD2 LEU A 3 1.181 1.602 -3.014 1.00 0.00 C ATOM 0 HA LEU A 3 -0.764 2.183 -1.605 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.028 -0.781 -2.229 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.754 0.490 -3.193 1.00 0.00 H new ATOM 0 HG LEU A 3 0.994 -0.514 -3.159 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.980 0.439 -5.442 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.460 -0.559 -5.130 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.583 1.216 -5.098 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.085 1.647 -3.621 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.577 2.491 -3.197 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.453 1.560 -1.959 1.00 0.00 H new ATOM 42 N PRO A 4 -3.357 1.748 -1.367 1.00 0.00 N ATOM 43 CA PRO A 4 -4.744 1.790 -0.887 1.00 0.00 C ATOM 44 C PRO A 4 -5.283 0.414 -0.518 1.00 0.00 C ATOM 45 O PRO A 4 -6.019 0.264 0.457 1.00 0.00 O ATOM 46 CB PRO A 4 -5.508 2.350 -2.086 1.00 0.00 C ATOM 47 CG PRO A 4 -4.511 3.191 -2.799 1.00 0.00 C ATOM 48 CD PRO A 4 -3.195 2.481 -2.639 1.00 0.00 C ATOM 0 HA PRO A 4 -4.839 2.382 0.023 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.884 1.552 -2.726 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.370 2.938 -1.769 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.772 3.301 -3.852 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.469 4.194 -2.375 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.999 1.805 -3.471 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.362 3.183 -2.596 1.00 0.00 H new ATOM 56 N TRP A 5 -4.919 -0.586 -1.310 1.00 0.00 N ATOM 57 CA TRP A 5 -5.374 -1.951 -1.073 1.00 0.00 C ATOM 58 C TRP A 5 -4.254 -2.801 -0.479 1.00 0.00 C ATOM 59 O TRP A 5 -4.151 -3.996 -0.756 1.00 0.00 O ATOM 60 CB TRP A 5 -5.892 -2.584 -2.374 1.00 0.00 C ATOM 61 CG TRP A 5 -5.661 -1.742 -3.594 1.00 0.00 C ATOM 62 CD1 TRP A 5 -6.577 -0.968 -4.246 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.429 -1.589 -4.305 1.00 0.00 C ATOM 64 NE1 TRP A 5 -5.989 -0.348 -5.323 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.671 -0.713 -5.379 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.145 -2.109 -4.135 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.674 -0.348 -6.280 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -2.156 -1.746 -5.029 1.00 0.00 C ATOM 69 CH2 TRP A 5 -2.425 -0.873 -6.091 1.00 0.00 C ATOM 0 H TRP A 5 -4.311 -0.478 -2.122 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.194 -1.913 -0.356 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.407 -3.550 -2.514 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.960 -2.775 -2.273 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -7.612 -0.859 -3.958 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -6.458 0.281 -5.974 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -2.928 -2.783 -3.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.879 0.326 -7.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.159 -2.142 -4.907 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.631 -0.609 -6.774 1.00 0.00 H new ATOM 80 N SER A 6 -3.420 -2.173 0.344 1.00 0.00 N ATOM 81 CA SER A 6 -2.309 -2.866 0.985 1.00 0.00 C ATOM 82 C SER A 6 -1.323 -3.399 -0.049 1.00 0.00 C ATOM 83 O SER A 6 -1.633 -4.322 -0.802 1.00 0.00 O ATOM 84 CB SER A 6 -2.827 -4.014 1.851 1.00 0.00 C ATOM 85 OG SER A 6 -1.778 -4.601 2.601 1.00 0.00 O ATOM 0 H SER A 6 -3.493 -1.184 0.583 1.00 0.00 H new ATOM 0 HA SER A 6 -1.787 -2.148 1.618 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.598 -3.644 2.527 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.293 -4.770 1.218 1.00 0.00 H new ATOM 0 HG SER A 6 -2.136 -5.331 3.148 1.00 0.00 H new ATOM 91 N ASP A 7 -0.133 -2.810 -0.075 1.00 0.00 N ATOM 92 CA ASP A 7 0.909 -3.221 -1.009 1.00 0.00 C ATOM 93 C ASP A 7 2.165 -2.377 -0.813 1.00 0.00 C ATOM 94 O ASP A 7 2.289 -1.290 -1.377 1.00 0.00 O ATOM 95 CB ASP A 7 0.413 -3.104 -2.453 1.00 0.00 C ATOM 96 CG ASP A 7 0.365 -4.446 -3.158 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.492 -5.278 -2.794 1.00 0.00 O ATOM 98 OD2 ASP A 7 1.185 -4.664 -4.074 1.00 0.00 O ATOM 0 H ASP A 7 0.135 -2.044 0.542 1.00 0.00 H new ATOM 0 HA ASP A 7 1.155 -4.264 -0.810 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.582 -2.658 -2.458 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.067 -2.429 -3.006 1.00 0.00 H new ATOM 103 N GLY A 8 3.089 -2.884 -0.005 1.00 0.00 N ATOM 104 CA GLY A 8 4.322 -2.166 0.259 1.00 0.00 C ATOM 105 C GLY A 8 4.661 -2.125 1.738 1.00 0.00 C ATOM 106 O GLY A 8 4.325 -3.050 2.477 1.00 0.00 O ATOM 0 H GLY A 8 3.006 -3.781 0.473 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.139 -2.640 -0.285 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.235 -1.148 -0.120 1.00 0.00 H new ATOM 110 N PRO A 9 5.332 -1.057 2.203 1.00 0.00 N ATOM 111 CA PRO A 9 5.710 -0.916 3.612 1.00 0.00 C ATOM 112 C PRO A 9 4.512 -0.621 4.509 1.00 0.00 C ATOM 113 O PRO A 9 3.991 0.494 4.519 1.00 0.00 O ATOM 114 CB PRO A 9 6.675 0.270 3.602 1.00 0.00 C ATOM 115 CG PRO A 9 6.268 1.078 2.419 1.00 0.00 C ATOM 116 CD PRO A 9 5.774 0.094 1.393 1.00 0.00 C ATOM 0 HA PRO A 9 6.143 -1.833 4.011 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.600 0.849 4.522 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.710 -0.062 3.518 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.487 1.791 2.684 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.108 1.655 2.033 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.956 0.507 0.803 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.562 -0.186 0.694 1.00 0.00 H new ATOM 124 N CYS A 10 4.080 -1.628 5.261 1.00 0.00 N ATOM 125 CA CYS A 10 2.943 -1.477 6.163 1.00 0.00 C ATOM 126 C CYS A 10 3.282 -2.000 7.556 1.00 0.00 C ATOM 127 O CYS A 10 4.483 -2.044 7.896 1.00 0.00 O ATOM 128 CB CYS A 10 1.722 -2.215 5.607 1.00 0.00 C ATOM 129 SG CYS A 10 0.280 -1.143 5.297 1.00 0.00 S ATOM 130 OXT CYS A 10 2.342 -2.362 8.296 1.00 0.00 O ATOM 0 H CYS A 10 4.500 -2.558 5.264 1.00 0.00 H new ATOM 0 HA CYS A 10 2.710 -0.415 6.241 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.002 -2.707 4.676 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.434 -2.999 6.308 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.699 -1.858 4.827 1.00 0.00 H new