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 98:sc= 0.738 USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.371 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N THR A 3 -1.758 -0.827 2.205 1.00 0.00 N ATOM 33 CA THR A 3 -2.727 0.177 2.626 1.00 0.00 C ATOM 34 C THR A 3 -3.150 1.048 1.448 1.00 0.00 C ATOM 35 O THR A 3 -2.402 1.214 0.485 1.00 0.00 O ATOM 36 CB THR A 3 -2.137 1.049 3.736 1.00 0.00 C ATOM 37 OG1 THR A 3 -1.117 1.888 3.225 1.00 0.00 O ATOM 38 CG2 THR A 3 -1.547 0.249 4.876 1.00 0.00 C ATOM 0 HA THR A 3 -3.608 -0.338 3.009 1.00 0.00 H new ATOM 0 HB THR A 3 -2.973 1.633 4.120 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.486 2.778 3.044 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.146 0.929 5.628 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.323 -0.372 5.324 1.00 0.00 H new ATOM 0 HG23 THR A 3 -0.746 -0.387 4.498 1.00 0.00 H new ATOM 46 N ALA A 4 -4.355 1.602 1.531 1.00 0.00 N ATOM 47 CA ALA A 4 -4.877 2.456 0.471 1.00 0.00 C ATOM 48 C ALA A 4 -4.287 3.860 0.553 1.00 0.00 C ATOM 49 O ALA A 4 -5.016 4.847 0.654 1.00 0.00 O ATOM 50 CB ALA A 4 -6.395 2.514 0.540 1.00 0.00 C ATOM 0 H ALA A 4 -4.988 1.475 2.321 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.584 2.024 -0.486 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.771 3.155 -0.257 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.803 1.510 0.422 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.700 2.918 1.505 1.00 0.00 H new ATOM 56 N SER A 5 -2.961 3.942 0.511 1.00 0.00 N ATOM 57 CA SER A 5 -2.272 5.224 0.580 1.00 0.00 C ATOM 58 C SER A 5 -1.324 5.396 -0.602 1.00 0.00 C ATOM 59 O SER A 5 -0.983 4.430 -1.284 1.00 0.00 O ATOM 60 CB SER A 5 -1.493 5.338 1.893 1.00 0.00 C ATOM 61 OG SER A 5 -1.017 4.073 2.316 1.00 0.00 O ATOM 0 H SER A 5 -2.343 3.135 0.429 1.00 0.00 H new ATOM 0 HA SER A 5 -3.022 6.014 0.540 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.653 6.021 1.763 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.135 5.765 2.664 1.00 0.00 H new ATOM 0 HG SER A 5 -0.522 4.174 3.156 1.00 0.00 H new ATOM 67 N ILE A 6 -0.902 6.635 -0.839 1.00 0.00 N ATOM 68 CA ILE A 6 0.006 6.933 -1.940 1.00 0.00 C ATOM 69 C ILE A 6 1.322 7.515 -1.427 1.00 0.00 C ATOM 70 O ILE A 6 1.339 8.583 -0.816 1.00 0.00 O ATOM 71 CB ILE A 6 -0.626 7.929 -2.932 1.00 0.00 C ATOM 72 CG1 ILE A 6 -2.055 7.505 -3.274 1.00 0.00 C ATOM 73 CG2 ILE A 6 0.220 8.029 -4.193 1.00 0.00 C ATOM 74 CD1 ILE A 6 -2.135 6.186 -4.011 1.00 0.00 C ATOM 0 H ILE A 6 -1.174 7.446 -0.284 1.00 0.00 H new ATOM 0 HA ILE A 6 0.202 5.991 -2.452 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.662 8.912 -2.463 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.634 7.433 -2.353 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.519 8.281 -3.883 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.239 8.736 -4.884 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.221 8.373 -3.933 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.285 7.049 -4.666 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.178 5.949 -4.220 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.584 6.259 -4.949 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -1.700 5.398 -3.395 1.00 0.00 H new ATOM 86 N PRO A 7 2.446 6.817 -1.667 1.00 0.00 N ATOM 87 CA PRO A 7 2.461 5.542 -2.388 1.00 0.00 C ATOM 88 C PRO A 7 2.006 4.376 -1.518 1.00 0.00 C ATOM 89 O PRO A 7 2.156 4.403 -0.296 1.00 0.00 O ATOM 90 CB PRO A 7 3.930 5.382 -2.771 1.00 0.00 C ATOM 91 CG PRO A 7 4.675 6.084 -1.688 1.00 0.00 C ATOM 92 CD PRO A 7 3.799 7.227 -1.245 1.00 0.00 C ATOM 0 HA PRO A 7 1.778 5.541 -3.237 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.213 4.331 -2.831 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.137 5.824 -3.746 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.883 5.409 -0.858 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.636 6.448 -2.050 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.853 7.378 -0.167 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.097 8.165 -1.714 1.00 0.00 H new ATOM 100 N PRO A 8 1.442 3.332 -2.143 1.00 0.00 N ATOM 101 CA PRO A 8 0.961 2.144 -1.428 1.00 0.00 C ATOM 102 C PRO A 8 2.076 1.439 -0.665 1.00 0.00 C ATOM 103 O PRO A 8 3.154 1.193 -1.206 1.00 0.00 O ATOM 104 CB PRO A 8 0.426 1.238 -2.545 1.00 0.00 C ATOM 105 CG PRO A 8 0.197 2.144 -3.706 1.00 0.00 C ATOM 106 CD PRO A 8 1.231 3.227 -3.594 1.00 0.00 C ATOM 0 HA PRO A 8 0.214 2.400 -0.677 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.141 0.454 -2.793 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.497 0.744 -2.243 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.297 1.605 -4.648 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.810 2.561 -3.683 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.150 2.964 -4.118 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.879 4.167 -4.020 1.00 0.00 H new ATOM 114 N GLN A 9 1.811 1.115 0.596 1.00 0.00 N ATOM 115 CA GLN A 9 2.793 0.436 1.434 1.00 0.00 C ATOM 116 C GLN A 9 2.168 -0.756 2.150 1.00 0.00 C ATOM 117 O GLN A 9 0.978 -0.749 2.465 1.00 0.00 O ATOM 118 CB GLN A 9 3.382 1.410 2.457 1.00 0.00 C ATOM 119 CG GLN A 9 4.770 1.019 2.938 1.00 0.00 C ATOM 120 CD GLN A 9 5.533 2.189 3.526 1.00 0.00 C ATOM 121 OE1 GLN A 9 6.634 2.514 3.082 1.00 0.00 O ATOM 122 NE2 GLN A 9 4.951 2.830 4.533 1.00 0.00 N ATOM 0 H GLN A 9 0.924 1.312 1.060 1.00 0.00 H new ATOM 0 HA GLN A 9 3.592 0.070 0.789 1.00 0.00 H new ATOM 0 HB2 GLN A 9 3.426 2.405 2.015 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.713 1.472 3.315 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.683 0.233 3.688 1.00 0.00 H new ATOM 0 HG3 GLN A 9 5.336 0.603 2.104 1.00 0.00 H new ATOM 0 HE21 GLN A 9 4.037 2.527 4.870 1.00 0.00 H new ATOM 0 HE22 GLN A 9 5.418 3.625 4.969 1.00 0.00 H new ATOM 131 N CYS A 10 2.978 -1.778 2.406 1.00 0.00 N ATOM 132 CA CYS A 10 2.504 -2.978 3.086 1.00 0.00 C ATOM 133 C CYS A 10 3.185 -3.141 4.441 1.00 0.00 C ATOM 134 O CYS A 10 4.341 -2.756 4.615 1.00 0.00 O ATOM 135 CB CYS A 10 2.762 -4.214 2.222 1.00 0.00 C ATOM 136 SG CYS A 10 1.412 -4.608 1.064 1.00 0.00 S ATOM 0 H CYS A 10 3.966 -1.799 2.153 1.00 0.00 H new ATOM 0 HA CYS A 10 1.431 -2.873 3.249 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.680 -4.062 1.654 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.929 -5.071 2.874 1.00 0.00 H new ATOM 0 HG CYS A 10 1.725 -5.667 0.377 1.00 0.00 H new