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 -42:sc= -0.762! USER MOD Set 1.2: A 5 SER OG : rot -98:sc= -1.93! USER MOD Single : A 9 GLN : amide:sc= -0.416 X(o=-0.42,f=-0.036) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -1.739 -0.948 2.117 1.00 0.00 N ATOM 33 CA THR A 3 -2.746 0.018 2.543 1.00 0.00 C ATOM 34 C THR A 3 -3.123 0.951 1.397 1.00 0.00 C ATOM 35 O THR A 3 -2.391 1.072 0.416 1.00 0.00 O ATOM 36 CB THR A 3 -2.230 0.831 3.731 1.00 0.00 C ATOM 37 OG1 THR A 3 -0.902 1.266 3.503 1.00 0.00 O ATOM 38 CG2 THR A 3 -2.245 0.062 5.034 1.00 0.00 C ATOM 0 HA THR A 3 -3.637 -0.531 2.847 1.00 0.00 H new ATOM 0 HB THR A 3 -2.912 1.677 3.820 1.00 0.00 H new ATOM 0 HG1 THR A 3 -0.386 0.540 3.094 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.867 0.697 5.835 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.266 -0.244 5.264 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.613 -0.822 4.942 1.00 0.00 H new ATOM 46 N ALA A 4 -4.270 1.610 1.530 1.00 0.00 N ATOM 47 CA ALA A 4 -4.744 2.533 0.506 1.00 0.00 C ATOM 48 C ALA A 4 -4.058 3.888 0.630 1.00 0.00 C ATOM 49 O ALA A 4 -4.716 4.921 0.754 1.00 0.00 O ATOM 50 CB ALA A 4 -6.254 2.693 0.597 1.00 0.00 C ATOM 0 H ALA A 4 -4.888 1.522 2.337 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.493 2.115 -0.469 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.594 3.385 -0.174 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.732 1.724 0.451 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.520 3.085 1.579 1.00 0.00 H new ATOM 56 N SER A 5 -2.730 3.877 0.594 1.00 0.00 N ATOM 57 CA SER A 5 -1.951 5.105 0.700 1.00 0.00 C ATOM 58 C SER A 5 -1.204 5.388 -0.599 1.00 0.00 C ATOM 59 O SER A 5 -1.058 4.509 -1.447 1.00 0.00 O ATOM 60 CB SER A 5 -0.961 5.005 1.861 1.00 0.00 C ATOM 61 OG SER A 5 -0.393 3.709 1.937 1.00 0.00 O ATOM 0 H SER A 5 -2.170 3.030 0.492 1.00 0.00 H new ATOM 0 HA SER A 5 -2.639 5.929 0.889 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.171 5.745 1.734 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.469 5.238 2.797 1.00 0.00 H new ATOM 0 HG SER A 5 -0.872 3.181 2.610 1.00 0.00 H new ATOM 67 N ILE A 6 -0.735 6.622 -0.746 1.00 0.00 N ATOM 68 CA ILE A 6 -0.003 7.023 -1.941 1.00 0.00 C ATOM 69 C ILE A 6 1.372 7.583 -1.583 1.00 0.00 C ATOM 70 O ILE A 6 1.479 8.677 -1.029 1.00 0.00 O ATOM 71 CB ILE A 6 -0.781 8.082 -2.745 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.049 7.470 -3.344 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.098 8.672 -3.838 1.00 0.00 C ATOM 74 CD1 ILE A 6 -1.799 6.691 -4.617 1.00 0.00 C ATOM 0 H ILE A 6 -0.849 7.361 -0.053 1.00 0.00 H new ATOM 0 HA ILE A 6 0.120 6.129 -2.552 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.073 8.886 -2.069 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.507 6.810 -2.608 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.765 8.266 -3.549 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.467 9.418 -4.396 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.973 9.141 -3.388 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.419 7.880 -4.514 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -2.741 6.285 -4.986 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.369 7.352 -5.369 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.107 5.874 -4.414 1.00 0.00 H new ATOM 86 N PRO A 7 2.446 6.837 -1.894 1.00 0.00 N ATOM 87 CA PRO A 7 2.350 5.531 -2.551 1.00 0.00 C ATOM 88 C PRO A 7 1.901 4.430 -1.596 1.00 0.00 C ATOM 89 O PRO A 7 2.129 4.509 -0.390 1.00 0.00 O ATOM 90 CB PRO A 7 3.781 5.277 -3.024 1.00 0.00 C ATOM 91 CG PRO A 7 4.633 6.006 -2.043 1.00 0.00 C ATOM 92 CD PRO A 7 3.845 7.218 -1.623 1.00 0.00 C ATOM 0 HA PRO A 7 1.610 5.528 -3.351 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.012 4.212 -3.036 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.936 5.648 -4.037 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.865 5.376 -1.185 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.583 6.296 -2.492 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.000 7.451 -0.569 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.137 8.102 -2.191 1.00 0.00 H new ATOM 100 N PRO A 8 1.255 3.384 -2.132 1.00 0.00 N ATOM 101 CA PRO A 8 0.770 2.255 -1.329 1.00 0.00 C ATOM 102 C PRO A 8 1.888 1.588 -0.535 1.00 0.00 C ATOM 103 O PRO A 8 3.015 1.463 -1.016 1.00 0.00 O ATOM 104 CB PRO A 8 0.205 1.286 -2.373 1.00 0.00 C ATOM 105 CG PRO A 8 -0.084 2.129 -3.567 1.00 0.00 C ATOM 106 CD PRO A 8 0.949 3.220 -3.561 1.00 0.00 C ATOM 0 HA PRO A 8 0.039 2.571 -0.585 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.922 0.499 -2.610 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.698 0.796 -2.008 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.026 1.541 -4.483 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.091 2.544 -3.518 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.834 2.940 -4.133 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.565 4.141 -3.999 1.00 0.00 H new ATOM 114 N GLN A 9 1.570 1.160 0.683 1.00 0.00 N ATOM 115 CA GLN A 9 2.550 0.505 1.543 1.00 0.00 C ATOM 116 C GLN A 9 1.986 -0.787 2.126 1.00 0.00 C ATOM 117 O GLN A 9 0.771 -0.979 2.176 1.00 0.00 O ATOM 118 CB GLN A 9 2.978 1.444 2.672 1.00 0.00 C ATOM 119 CG GLN A 9 1.930 2.486 3.025 1.00 0.00 C ATOM 120 CD GLN A 9 2.489 3.610 3.874 1.00 0.00 C ATOM 121 OE1 GLN A 9 1.929 3.955 4.914 1.00 0.00 O ATOM 122 NE2 GLN A 9 3.598 4.191 3.431 1.00 0.00 N ATOM 0 H GLN A 9 0.642 1.255 1.096 1.00 0.00 H new ATOM 0 HA GLN A 9 3.421 0.258 0.936 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.204 0.853 3.559 1.00 0.00 H new ATOM 0 HB3 GLN A 9 3.899 1.950 2.383 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.513 2.901 2.108 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.110 2.005 3.559 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.029 3.873 2.563 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.019 4.956 3.959 1.00 0.00 H new ATOM 131 N CYS A 10 2.877 -1.670 2.565 1.00 0.00 N ATOM 132 CA CYS A 10 2.470 -2.945 3.146 1.00 0.00 C ATOM 133 C CYS A 10 3.101 -3.142 4.519 1.00 0.00 C ATOM 134 O CYS A 10 3.978 -2.380 4.927 1.00 0.00 O ATOM 135 CB CYS A 10 2.861 -4.098 2.220 1.00 0.00 C ATOM 136 SG CYS A 10 1.599 -4.512 0.974 1.00 0.00 S ATOM 0 H CYS A 10 3.886 -1.526 2.530 1.00 0.00 H new ATOM 0 HA CYS A 10 1.386 -2.934 3.263 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.789 -3.841 1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.063 -4.982 2.824 1.00 0.00 H new ATOM 0 HG CYS A 10 2.022 -5.496 0.238 1.00 0.00 H new