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= 0.117 USER MOD Set 1.2: A 5 SER OG : rot -104:sc= 0.091 USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-2.5!) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -2.119 -0.711 2.125 1.00 0.00 N ATOM 33 CA THR A 3 -3.251 0.157 2.430 1.00 0.00 C ATOM 34 C THR A 3 -3.474 1.171 1.313 1.00 0.00 C ATOM 35 O THR A 3 -2.551 1.506 0.571 1.00 0.00 O ATOM 36 CB THR A 3 -3.021 0.883 3.755 1.00 0.00 C ATOM 37 OG1 THR A 3 -2.100 1.946 3.592 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.492 -0.021 4.848 1.00 0.00 C ATOM 0 HA THR A 3 -4.142 -0.465 2.515 1.00 0.00 H new ATOM 0 HB THR A 3 -4.001 1.254 4.055 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.968 2.399 4.451 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.351 0.557 5.761 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.205 -0.824 5.033 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.538 -0.448 4.537 1.00 0.00 H new ATOM 46 N ALA A 4 -4.706 1.657 1.200 1.00 0.00 N ATOM 47 CA ALA A 4 -5.051 2.633 0.174 1.00 0.00 C ATOM 48 C ALA A 4 -4.314 3.950 0.400 1.00 0.00 C ATOM 49 O ALA A 4 -4.936 4.994 0.597 1.00 0.00 O ATOM 50 CB ALA A 4 -6.554 2.866 0.151 1.00 0.00 C ATOM 0 H ALA A 4 -5.482 1.391 1.807 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.741 2.233 -0.792 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.797 3.597 -0.620 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.064 1.927 -0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.879 3.241 1.122 1.00 0.00 H new ATOM 56 N SER A 5 -2.987 3.892 0.369 1.00 0.00 N ATOM 57 CA SER A 5 -2.165 5.080 0.570 1.00 0.00 C ATOM 58 C SER A 5 -1.313 5.367 -0.661 1.00 0.00 C ATOM 59 O SER A 5 -1.113 4.496 -1.508 1.00 0.00 O ATOM 60 CB SER A 5 -1.268 4.904 1.796 1.00 0.00 C ATOM 61 OG SER A 5 -0.427 3.772 1.656 1.00 0.00 O ATOM 0 H SER A 5 -2.458 3.035 0.207 1.00 0.00 H new ATOM 0 HA SER A 5 -2.830 5.928 0.734 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.660 5.797 1.936 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.884 4.795 2.688 1.00 0.00 H new ATOM 0 HG SER A 5 -0.774 3.037 2.204 1.00 0.00 H new ATOM 67 N ILE A 6 -0.811 6.595 -0.754 1.00 0.00 N ATOM 68 CA ILE A 6 0.020 6.997 -1.882 1.00 0.00 C ATOM 69 C ILE A 6 1.324 7.634 -1.403 1.00 0.00 C ATOM 70 O ILE A 6 1.315 8.726 -0.832 1.00 0.00 O ATOM 71 CB ILE A 6 -0.718 7.995 -2.794 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.095 7.448 -3.177 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.107 8.286 -4.038 1.00 0.00 C ATOM 74 CD1 ILE A 6 -3.244 8.221 -2.568 1.00 0.00 C ATOM 0 H ILE A 6 -0.966 7.328 -0.062 1.00 0.00 H new ATOM 0 HA ILE A 6 0.244 6.094 -2.449 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.858 8.928 -2.248 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.193 7.462 -4.262 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.163 6.406 -2.864 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.428 8.993 -4.672 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.066 8.714 -3.747 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.275 7.360 -4.588 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.188 7.777 -2.883 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.171 8.186 -1.481 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.202 9.258 -2.901 1.00 0.00 H new ATOM 86 N PRO A 7 2.464 6.961 -1.628 1.00 0.00 N ATOM 87 CA PRO A 7 2.506 5.661 -2.305 1.00 0.00 C ATOM 88 C PRO A 7 2.032 4.524 -1.407 1.00 0.00 C ATOM 89 O PRO A 7 2.160 4.589 -0.184 1.00 0.00 O ATOM 90 CB PRO A 7 3.986 5.494 -2.642 1.00 0.00 C ATOM 91 CG PRO A 7 4.700 6.260 -1.583 1.00 0.00 C ATOM 92 CD PRO A 7 3.808 7.424 -1.237 1.00 0.00 C ATOM 0 HA PRO A 7 1.848 5.628 -3.173 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.278 4.444 -2.637 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.213 5.883 -3.634 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.884 5.637 -0.708 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.671 6.605 -1.939 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.856 7.664 -0.175 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.095 8.324 -1.780 1.00 0.00 H new ATOM 100 N PRO A 8 1.479 3.461 -2.009 1.00 0.00 N ATOM 101 CA PRO A 8 0.984 2.298 -1.266 1.00 0.00 C ATOM 102 C PRO A 8 2.115 1.466 -0.673 1.00 0.00 C ATOM 103 O PRO A 8 3.083 1.138 -1.360 1.00 0.00 O ATOM 104 CB PRO A 8 0.229 1.496 -2.328 1.00 0.00 C ATOM 105 CG PRO A 8 0.872 1.876 -3.616 1.00 0.00 C ATOM 106 CD PRO A 8 1.295 3.312 -3.463 1.00 0.00 C ATOM 0 HA PRO A 8 0.369 2.588 -0.414 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.309 0.424 -2.146 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.833 1.741 -2.328 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.730 1.237 -3.827 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.177 1.761 -4.448 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.216 3.520 -4.008 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.538 3.997 -3.844 1.00 0.00 H new ATOM 114 N GLN A 9 1.987 1.127 0.605 1.00 0.00 N ATOM 115 CA GLN A 9 3.002 0.333 1.290 1.00 0.00 C ATOM 116 C GLN A 9 2.382 -0.905 1.932 1.00 0.00 C ATOM 117 O GLN A 9 1.178 -0.951 2.180 1.00 0.00 O ATOM 118 CB GLN A 9 3.706 1.175 2.354 1.00 0.00 C ATOM 119 CG GLN A 9 5.184 1.396 2.075 1.00 0.00 C ATOM 120 CD GLN A 9 5.439 2.632 1.234 1.00 0.00 C ATOM 121 OE1 GLN A 9 4.761 2.868 0.233 1.00 0.00 O ATOM 122 NE2 GLN A 9 6.422 3.429 1.637 1.00 0.00 N ATOM 0 H GLN A 9 1.192 1.389 1.188 1.00 0.00 H new ATOM 0 HA GLN A 9 3.734 0.009 0.551 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.210 2.143 2.427 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.597 0.687 3.323 1.00 0.00 H new ATOM 0 HG2 GLN A 9 5.719 1.487 3.020 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.588 0.523 1.563 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.958 3.195 2.472 1.00 0.00 H new ATOM 0 HE22 GLN A 9 6.641 4.275 1.111 1.00 0.00 H new ATOM 131 N CYS A 10 3.215 -1.905 2.199 1.00 0.00 N ATOM 132 CA CYS A 10 2.752 -3.143 2.813 1.00 0.00 C ATOM 133 C CYS A 10 3.513 -3.429 4.102 1.00 0.00 C ATOM 134 O CYS A 10 4.533 -2.801 4.385 1.00 0.00 O ATOM 135 CB CYS A 10 2.916 -4.312 1.839 1.00 0.00 C ATOM 136 SG CYS A 10 1.469 -4.599 0.770 1.00 0.00 S ATOM 0 H CYS A 10 4.215 -1.882 1.999 1.00 0.00 H new ATOM 0 HA CYS A 10 1.696 -3.026 3.055 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.787 -4.128 1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.119 -5.219 2.408 1.00 0.00 H new ATOM 0 HG CYS A 10 1.705 -5.605 -0.019 1.00 0.00 H new