USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 54 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 Set 1.1: A 3 THR OG1 : rot 180:sc= 1.07 USER MOD Set 1.2: A 5 SER OG : rot -94:sc= 1.12 USER MOD Single : A 9 GLN : amide:sc=-0.000923 X(o=-0.00092,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -2.022 -0.827 2.131 1.00 0.00 N ATOM 33 CA THR A 3 -3.093 0.111 2.443 1.00 0.00 C ATOM 34 C THR A 3 -3.312 1.090 1.294 1.00 0.00 C ATOM 35 O THR A 3 -2.402 1.352 0.507 1.00 0.00 O ATOM 36 CB THR A 3 -2.769 0.878 3.727 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.822 1.901 3.474 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.214 -0.001 4.826 1.00 0.00 C ATOM 0 HA THR A 3 -4.010 -0.459 2.590 1.00 0.00 H new ATOM 0 HB THR A 3 -3.719 1.294 4.063 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.629 2.381 4.306 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.006 0.606 5.707 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.943 -0.771 5.079 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.292 -0.472 4.484 1.00 0.00 H new ATOM 46 N ALA A 4 -4.524 1.628 1.205 1.00 0.00 N ATOM 47 CA ALA A 4 -4.863 2.578 0.153 1.00 0.00 C ATOM 48 C ALA A 4 -4.154 3.910 0.370 1.00 0.00 C ATOM 49 O ALA A 4 -4.794 4.954 0.489 1.00 0.00 O ATOM 50 CB ALA A 4 -6.368 2.783 0.092 1.00 0.00 C ATOM 0 H ALA A 4 -5.288 1.422 1.849 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.526 2.166 -0.798 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.606 3.495 -0.698 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.857 1.831 -0.117 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.722 3.170 1.048 1.00 0.00 H new ATOM 56 N SER A 5 -2.827 3.865 0.421 1.00 0.00 N ATOM 57 CA SER A 5 -2.028 5.068 0.623 1.00 0.00 C ATOM 58 C SER A 5 -1.251 5.424 -0.639 1.00 0.00 C ATOM 59 O SER A 5 -1.103 4.601 -1.543 1.00 0.00 O ATOM 60 CB SER A 5 -1.060 4.872 1.792 1.00 0.00 C ATOM 61 OG SER A 5 -0.478 3.580 1.762 1.00 0.00 O ATOM 0 H SER A 5 -2.282 3.008 0.325 1.00 0.00 H new ATOM 0 HA SER A 5 -2.706 5.889 0.854 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.276 5.628 1.750 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.589 5.014 2.734 1.00 0.00 H new ATOM 0 HG SER A 5 -1.001 2.973 2.326 1.00 0.00 H new ATOM 67 N ILE A 6 -0.758 6.656 -0.696 1.00 0.00 N ATOM 68 CA ILE A 6 0.004 7.123 -1.848 1.00 0.00 C ATOM 69 C ILE A 6 1.355 7.690 -1.421 1.00 0.00 C ATOM 70 O ILE A 6 1.427 8.777 -0.849 1.00 0.00 O ATOM 71 CB ILE A 6 -0.766 8.204 -2.630 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.275 7.980 -2.506 1.00 0.00 C ATOM 73 CG2 ILE A 6 -0.345 8.203 -4.091 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.794 6.858 -3.378 1.00 0.00 C ATOM 0 H ILE A 6 -0.873 7.350 0.043 1.00 0.00 H new ATOM 0 HA ILE A 6 0.161 6.259 -2.493 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.526 9.178 -2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.517 7.762 -1.466 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.794 8.902 -2.768 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.898 8.972 -4.630 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.723 8.407 -4.162 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.558 7.228 -4.530 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.870 6.757 -3.238 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.583 7.083 -4.424 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.303 5.925 -3.101 1.00 0.00 H new ATOM 86 N PRO A 7 2.448 6.958 -1.693 1.00 0.00 N ATOM 87 CA PRO A 7 2.395 5.661 -2.372 1.00 0.00 C ATOM 88 C PRO A 7 1.920 4.541 -1.451 1.00 0.00 C ATOM 89 O PRO A 7 2.055 4.627 -0.231 1.00 0.00 O ATOM 90 CB PRO A 7 3.845 5.429 -2.789 1.00 0.00 C ATOM 91 CG PRO A 7 4.648 6.150 -1.762 1.00 0.00 C ATOM 92 CD PRO A 7 3.831 7.348 -1.355 1.00 0.00 C ATOM 0 HA PRO A 7 1.689 5.662 -3.203 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.087 4.366 -2.808 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.038 5.818 -3.789 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.851 5.508 -0.905 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.613 6.456 -2.166 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.938 7.563 -0.292 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.138 8.244 -1.894 1.00 0.00 H new ATOM 100 N PRO A 8 1.360 3.469 -2.032 1.00 0.00 N ATOM 101 CA PRO A 8 0.865 2.322 -1.266 1.00 0.00 C ATOM 102 C PRO A 8 2.001 1.488 -0.680 1.00 0.00 C ATOM 103 O PRO A 8 2.959 1.154 -1.376 1.00 0.00 O ATOM 104 CB PRO A 8 0.088 1.513 -2.306 1.00 0.00 C ATOM 105 CG PRO A 8 0.724 1.862 -3.607 1.00 0.00 C ATOM 106 CD PRO A 8 1.169 3.294 -3.482 1.00 0.00 C ATOM 0 HA PRO A 8 0.264 2.628 -0.409 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.155 0.443 -2.107 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.971 1.773 -2.300 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.570 1.207 -3.815 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.019 1.743 -4.430 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.091 3.477 -4.033 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.421 3.983 -3.874 1.00 0.00 H new ATOM 114 N GLN A 9 1.887 1.157 0.602 1.00 0.00 N ATOM 115 CA GLN A 9 2.908 0.365 1.277 1.00 0.00 C ATOM 116 C GLN A 9 2.292 -0.851 1.961 1.00 0.00 C ATOM 117 O GLN A 9 1.091 -0.885 2.227 1.00 0.00 O ATOM 118 CB GLN A 9 3.650 1.221 2.306 1.00 0.00 C ATOM 119 CG GLN A 9 3.904 2.646 1.841 1.00 0.00 C ATOM 120 CD GLN A 9 5.177 3.230 2.423 1.00 0.00 C ATOM 121 OE1 GLN A 9 5.320 3.348 3.640 1.00 0.00 O ATOM 122 NE2 GLN A 9 6.109 3.601 1.553 1.00 0.00 N ATOM 0 H GLN A 9 1.100 1.424 1.193 1.00 0.00 H new ATOM 0 HA GLN A 9 3.616 0.016 0.525 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.072 1.247 3.230 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.604 0.748 2.540 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.964 2.664 0.753 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.058 3.273 2.124 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.948 3.485 0.553 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.986 4.002 1.885 1.00 0.00 H new ATOM 131 N CYS A 10 3.125 -1.848 2.242 1.00 0.00 N ATOM 132 CA CYS A 10 2.666 -3.068 2.895 1.00 0.00 C ATOM 133 C CYS A 10 3.366 -3.263 4.236 1.00 0.00 C ATOM 134 O CYS A 10 4.584 -3.431 4.294 1.00 0.00 O ATOM 135 CB CYS A 10 2.918 -4.279 1.994 1.00 0.00 C ATOM 136 SG CYS A 10 1.554 -4.648 0.844 1.00 0.00 S ATOM 0 H CYS A 10 4.122 -1.835 2.027 1.00 0.00 H new ATOM 0 HA CYS A 10 1.595 -2.974 3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.828 -4.107 1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.097 -5.153 2.620 1.00 0.00 H new ATOM 0 HG CYS A 10 1.862 -5.686 0.124 1.00 0.00 H new