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 -14:sc= 0.279 USER MOD Set 1.2: A 5 SER OG : rot 76:sc= 0.886 USER MOD Single : A 9 GLN : amide:sc= -0.0283 X(o=-0.028,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= -0.105 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -1.919 -1.045 2.223 1.00 0.00 N ATOM 33 CA THR A 3 -2.823 0.069 2.485 1.00 0.00 C ATOM 34 C THR A 3 -3.028 0.913 1.232 1.00 0.00 C ATOM 35 O THR A 3 -2.157 0.975 0.365 1.00 0.00 O ATOM 36 CB THR A 3 -2.274 0.942 3.615 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.857 0.942 3.605 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.723 0.494 4.988 1.00 0.00 C ATOM 0 HA THR A 3 -3.787 -0.342 2.785 1.00 0.00 H new ATOM 0 HB THR A 3 -2.670 1.940 3.428 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.534 0.215 3.033 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.298 1.155 5.743 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.811 0.530 5.045 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.384 -0.526 5.167 1.00 0.00 H new ATOM 46 N ALA A 4 -4.185 1.562 1.146 1.00 0.00 N ATOM 47 CA ALA A 4 -4.501 2.404 0.000 1.00 0.00 C ATOM 48 C ALA A 4 -3.894 3.791 0.159 1.00 0.00 C ATOM 49 O ALA A 4 -4.588 4.803 0.061 1.00 0.00 O ATOM 50 CB ALA A 4 -6.009 2.501 -0.184 1.00 0.00 C ATOM 0 H ALA A 4 -4.917 1.521 1.855 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.068 1.946 -0.889 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.231 3.133 -1.044 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.420 1.505 -0.350 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.458 2.934 0.710 1.00 0.00 H new ATOM 56 N SER A 5 -2.590 3.828 0.406 1.00 0.00 N ATOM 57 CA SER A 5 -1.878 5.089 0.581 1.00 0.00 C ATOM 58 C SER A 5 -1.098 5.453 -0.677 1.00 0.00 C ATOM 59 O SER A 5 -0.884 4.614 -1.553 1.00 0.00 O ATOM 60 CB SER A 5 -0.926 4.999 1.775 1.00 0.00 C ATOM 61 OG SER A 5 -0.030 3.909 1.634 1.00 0.00 O ATOM 0 H SER A 5 -2.003 2.998 0.490 1.00 0.00 H new ATOM 0 HA SER A 5 -2.615 5.870 0.769 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.362 5.928 1.865 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.501 4.885 2.694 1.00 0.00 H new ATOM 0 HG SER A 5 0.663 4.138 0.980 1.00 0.00 H new ATOM 67 N ILE A 6 -0.676 6.710 -0.762 1.00 0.00 N ATOM 68 CA ILE A 6 0.080 7.187 -1.913 1.00 0.00 C ATOM 69 C ILE A 6 1.449 7.715 -1.493 1.00 0.00 C ATOM 70 O ILE A 6 1.557 8.811 -0.943 1.00 0.00 O ATOM 71 CB ILE A 6 -0.679 8.303 -2.658 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.164 7.953 -2.769 1.00 0.00 C ATOM 73 CG2 ILE A 6 -0.077 8.523 -4.037 1.00 0.00 C ATOM 74 CD1 ILE A 6 -3.068 8.907 -2.019 1.00 0.00 C ATOM 0 H ILE A 6 -0.845 7.417 -0.047 1.00 0.00 H new ATOM 0 HA ILE A 6 0.211 6.335 -2.580 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.584 9.228 -2.090 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.450 7.946 -3.821 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.320 6.943 -2.390 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.624 9.314 -4.551 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.969 8.812 -3.935 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.144 7.601 -4.615 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.106 8.597 -2.142 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.809 8.897 -0.960 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.941 9.915 -2.414 1.00 0.00 H new ATOM 86 N PRO A 7 2.515 6.940 -1.747 1.00 0.00 N ATOM 87 CA PRO A 7 2.416 5.631 -2.400 1.00 0.00 C ATOM 88 C PRO A 7 1.880 4.554 -1.463 1.00 0.00 C ATOM 89 O PRO A 7 1.977 4.674 -0.241 1.00 0.00 O ATOM 90 CB PRO A 7 3.862 5.327 -2.789 1.00 0.00 C ATOM 91 CG PRO A 7 4.680 6.043 -1.771 1.00 0.00 C ATOM 92 CD PRO A 7 3.909 7.286 -1.413 1.00 0.00 C ATOM 0 HA PRO A 7 1.724 5.644 -3.242 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.060 4.255 -2.775 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.085 5.679 -3.796 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.842 5.419 -0.892 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.663 6.295 -2.169 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.018 7.535 -0.357 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.255 8.149 -1.981 1.00 0.00 H new ATOM 100 N PRO A 8 1.304 3.483 -2.029 1.00 0.00 N ATOM 101 CA PRO A 8 0.749 2.374 -1.247 1.00 0.00 C ATOM 102 C PRO A 8 1.768 1.786 -0.277 1.00 0.00 C ATOM 103 O PRO A 8 2.961 1.726 -0.575 1.00 0.00 O ATOM 104 CB PRO A 8 0.364 1.341 -2.311 1.00 0.00 C ATOM 105 CG PRO A 8 0.177 2.132 -3.560 1.00 0.00 C ATOM 106 CD PRO A 8 1.154 3.271 -3.479 1.00 0.00 C ATOM 0 HA PRO A 8 -0.087 2.693 -0.625 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.143 0.589 -2.432 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.549 0.813 -2.037 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.364 1.519 -4.442 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.846 2.500 -3.639 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.105 3.020 -3.950 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.776 4.162 -3.979 1.00 0.00 H new ATOM 114 N GLN A 9 1.293 1.352 0.887 1.00 0.00 N ATOM 115 CA GLN A 9 2.166 0.770 1.899 1.00 0.00 C ATOM 116 C GLN A 9 1.888 -0.720 2.069 1.00 0.00 C ATOM 117 O GLN A 9 0.736 -1.151 2.065 1.00 0.00 O ATOM 118 CB GLN A 9 1.982 1.489 3.237 1.00 0.00 C ATOM 119 CG GLN A 9 3.283 1.993 3.839 1.00 0.00 C ATOM 120 CD GLN A 9 3.123 3.330 4.535 1.00 0.00 C ATOM 121 OE1 GLN A 9 3.251 3.427 5.756 1.00 0.00 O ATOM 122 NE2 GLN A 9 2.841 4.370 3.759 1.00 0.00 N ATOM 0 H GLN A 9 0.309 1.393 1.152 1.00 0.00 H new ATOM 0 HA GLN A 9 3.196 0.893 1.566 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.305 2.332 3.097 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.504 0.810 3.943 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.658 1.259 4.552 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.032 2.084 3.052 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.744 4.243 2.752 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.721 5.296 4.170 1.00 0.00 H new ATOM 131 N CYS A 10 2.953 -1.500 2.221 1.00 0.00 N ATOM 132 CA CYS A 10 2.827 -2.942 2.397 1.00 0.00 C ATOM 133 C CYS A 10 3.744 -3.433 3.511 1.00 0.00 C ATOM 134 O CYS A 10 4.960 -3.520 3.335 1.00 0.00 O ATOM 135 CB CYS A 10 3.154 -3.667 1.090 1.00 0.00 C ATOM 136 SG CYS A 10 2.177 -3.100 -0.339 1.00 0.00 S ATOM 0 H CYS A 10 3.914 -1.157 2.226 1.00 0.00 H new ATOM 0 HA CYS A 10 1.797 -3.162 2.676 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.213 -3.534 0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.989 -4.735 1.229 1.00 0.00 H new ATOM 0 HG CYS A 10 2.526 -3.770 -1.397 1.00 0.00 H new