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= 0.523 USER MOD Set 1.2: A 5 SER OG : rot -101:sc= 0.251 USER MOD Single : A 9 GLN : amide:sc= -0.681 K(o=-0.68,f=-0.027) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -1.892 -0.918 2.156 1.00 0.00 N ATOM 33 CA THR A 3 -2.953 -0.018 2.593 1.00 0.00 C ATOM 34 C THR A 3 -3.246 1.033 1.528 1.00 0.00 C ATOM 35 O THR A 3 -2.394 1.340 0.694 1.00 0.00 O ATOM 36 CB THR A 3 -2.565 0.664 3.906 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.586 1.662 3.682 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.015 -0.297 4.939 1.00 0.00 C ATOM 0 HA THR A 3 -3.854 -0.610 2.753 1.00 0.00 H new ATOM 0 HB THR A 3 -3.488 1.097 4.291 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.352 2.088 4.533 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.759 0.251 5.846 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.767 -1.052 5.171 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.122 -0.783 4.545 1.00 0.00 H new ATOM 46 N ALA A 4 -4.456 1.581 1.562 1.00 0.00 N ATOM 47 CA ALA A 4 -4.863 2.598 0.600 1.00 0.00 C ATOM 48 C ALA A 4 -4.038 3.870 0.763 1.00 0.00 C ATOM 49 O ALA A 4 -4.579 4.939 1.048 1.00 0.00 O ATOM 50 CB ALA A 4 -6.345 2.904 0.753 1.00 0.00 C ATOM 0 H ALA A 4 -5.172 1.337 2.246 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.685 2.208 -0.402 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.636 3.665 0.029 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.924 1.997 0.579 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.539 3.270 1.761 1.00 0.00 H new ATOM 56 N SER A 5 -2.728 3.748 0.580 1.00 0.00 N ATOM 57 CA SER A 5 -1.828 4.889 0.708 1.00 0.00 C ATOM 58 C SER A 5 -1.135 5.186 -0.619 1.00 0.00 C ATOM 59 O SER A 5 -0.997 4.306 -1.469 1.00 0.00 O ATOM 60 CB SER A 5 -0.785 4.625 1.794 1.00 0.00 C ATOM 61 OG SER A 5 -0.219 3.332 1.655 1.00 0.00 O ATOM 0 H SER A 5 -2.265 2.871 0.343 1.00 0.00 H new ATOM 0 HA SER A 5 -2.422 5.758 0.990 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.002 5.378 1.738 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.247 4.719 2.777 1.00 0.00 H new ATOM 0 HG SER A 5 -0.630 2.723 2.304 1.00 0.00 H new ATOM 67 N ILE A 6 -0.701 6.431 -0.788 1.00 0.00 N ATOM 68 CA ILE A 6 -0.023 6.843 -2.011 1.00 0.00 C ATOM 69 C ILE A 6 1.322 7.498 -1.702 1.00 0.00 C ATOM 70 O ILE A 6 1.374 8.622 -1.204 1.00 0.00 O ATOM 71 CB ILE A 6 -0.882 7.831 -2.824 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.228 7.197 -3.179 1.00 0.00 C ATOM 73 CG2 ILE A 6 -0.144 8.262 -4.082 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.910 7.849 -4.362 1.00 0.00 C ATOM 0 H ILE A 6 -0.807 7.171 -0.094 1.00 0.00 H new ATOM 0 HA ILE A 6 0.140 5.940 -2.600 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.068 8.716 -2.215 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.077 6.139 -3.395 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.887 7.254 -2.313 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.763 8.960 -4.646 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.792 8.748 -3.806 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.069 7.387 -4.697 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.858 7.348 -4.557 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.093 8.901 -4.142 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.270 7.768 -5.241 1.00 0.00 H new ATOM 86 N PRO A 7 2.432 6.798 -1.993 1.00 0.00 N ATOM 87 CA PRO A 7 2.400 5.458 -2.585 1.00 0.00 C ATOM 88 C PRO A 7 1.949 4.394 -1.590 1.00 0.00 C ATOM 89 O PRO A 7 2.140 4.538 -0.383 1.00 0.00 O ATOM 90 CB PRO A 7 3.853 5.222 -2.998 1.00 0.00 C ATOM 91 CG PRO A 7 4.650 6.056 -2.057 1.00 0.00 C ATOM 92 CD PRO A 7 3.811 7.269 -1.764 1.00 0.00 C ATOM 0 HA PRO A 7 1.690 5.393 -3.410 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.122 4.169 -2.919 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.024 5.518 -4.033 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.874 5.507 -1.143 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.605 6.340 -2.500 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.952 7.616 -0.740 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.065 8.101 -2.421 1.00 0.00 H new ATOM 100 N PRO A 8 1.344 3.308 -2.090 1.00 0.00 N ATOM 101 CA PRO A 8 0.861 2.210 -1.247 1.00 0.00 C ATOM 102 C PRO A 8 1.961 1.637 -0.359 1.00 0.00 C ATOM 103 O PRO A 8 3.117 1.540 -0.771 1.00 0.00 O ATOM 104 CB PRO A 8 0.390 1.159 -2.257 1.00 0.00 C ATOM 105 CG PRO A 8 0.103 1.926 -3.502 1.00 0.00 C ATOM 106 CD PRO A 8 1.082 3.066 -3.519 1.00 0.00 C ATOM 0 HA PRO A 8 0.080 2.539 -0.561 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.156 0.403 -2.427 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.498 0.638 -1.900 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.221 1.297 -4.384 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.923 2.293 -3.507 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.994 2.806 -4.057 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.665 3.947 -4.007 1.00 0.00 H new ATOM 114 N GLN A 9 1.594 1.257 0.860 1.00 0.00 N ATOM 115 CA GLN A 9 2.551 0.694 1.806 1.00 0.00 C ATOM 116 C GLN A 9 2.032 -0.616 2.390 1.00 0.00 C ATOM 117 O GLN A 9 0.876 -0.708 2.804 1.00 0.00 O ATOM 118 CB GLN A 9 2.836 1.690 2.931 1.00 0.00 C ATOM 119 CG GLN A 9 4.210 1.521 3.560 1.00 0.00 C ATOM 120 CD GLN A 9 4.787 2.830 4.063 1.00 0.00 C ATOM 121 OE1 GLN A 9 6.004 3.002 4.124 1.00 0.00 O ATOM 122 NE2 GLN A 9 3.912 3.760 4.427 1.00 0.00 N ATOM 0 H GLN A 9 0.641 1.328 1.216 1.00 0.00 H new ATOM 0 HA GLN A 9 3.477 0.490 1.269 1.00 0.00 H new ATOM 0 HB2 GLN A 9 2.747 2.703 2.539 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.076 1.579 3.704 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.142 0.816 4.389 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.890 1.086 2.827 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.912 3.573 4.359 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.240 4.661 4.774 1.00 0.00 H new ATOM 131 N CYS A 10 2.895 -1.627 2.420 1.00 0.00 N ATOM 132 CA CYS A 10 2.525 -2.932 2.953 1.00 0.00 C ATOM 133 C CYS A 10 3.207 -3.185 4.293 1.00 0.00 C ATOM 134 O CYS A 10 4.435 -3.212 4.381 1.00 0.00 O ATOM 135 CB CYS A 10 2.898 -4.035 1.962 1.00 0.00 C ATOM 136 SG CYS A 10 1.604 -4.398 0.731 1.00 0.00 S ATOM 0 H CYS A 10 3.855 -1.567 2.081 1.00 0.00 H new ATOM 0 HA CYS A 10 1.446 -2.941 3.107 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.810 -3.746 1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.123 -4.946 2.517 1.00 0.00 H new ATOM 0 HG CYS A 10 2.013 -5.342 -0.063 1.00 0.00 H new