USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 Single : A 2 THR OG1 : rot -34:sc= 0.0421 USER MOD Single : A 3 SER OG : rot 180:sc= 0.113 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -10.362 -7.734 -2.563 1.00 0.00 N ATOM 19 CA THR A 2 -10.600 -8.256 -1.222 1.00 0.00 C ATOM 20 C THR A 2 -10.185 -7.242 -0.162 1.00 0.00 C ATOM 21 O THR A 2 -9.606 -6.202 -0.477 1.00 0.00 O ATOM 22 CB THR A 2 -9.836 -9.565 -1.019 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.440 -9.351 -1.125 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.213 -10.640 -2.016 1.00 0.00 C ATOM 0 HA THR A 2 -11.668 -8.447 -1.118 1.00 0.00 H new ATOM 0 HB THR A 2 -10.109 -9.907 -0.021 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.266 -8.647 -1.785 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.634 -11.542 -1.815 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.276 -10.864 -1.925 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.001 -10.290 -3.026 1.00 0.00 H new ATOM 32 N SER A 3 -10.484 -7.550 1.095 1.00 0.00 N ATOM 33 CA SER A 3 -10.141 -6.665 2.202 1.00 0.00 C ATOM 34 C SER A 3 -8.629 -6.569 2.374 1.00 0.00 C ATOM 35 O SER A 3 -8.106 -5.541 2.805 1.00 0.00 O ATOM 36 CB SER A 3 -10.782 -7.163 3.500 1.00 0.00 C ATOM 37 OG SER A 3 -10.971 -8.566 3.469 1.00 0.00 O ATOM 0 H SER A 3 -10.963 -8.406 1.373 1.00 0.00 H new ATOM 0 HA SER A 3 -10.527 -5.672 1.972 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.150 -6.897 4.347 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.741 -6.667 3.649 1.00 0.00 H new ATOM 0 HG SER A 3 -11.380 -8.860 4.310 1.00 0.00 H new ATOM 43 N GLU A 4 -7.931 -7.649 2.034 1.00 0.00 N ATOM 44 CA GLU A 4 -6.477 -7.689 2.150 1.00 0.00 C ATOM 45 C GLU A 4 -5.833 -6.574 1.332 1.00 0.00 C ATOM 46 O GLU A 4 -4.802 -6.022 1.719 1.00 0.00 O ATOM 47 CB GLU A 4 -5.947 -9.047 1.686 1.00 0.00 C ATOM 48 CG GLU A 4 -4.772 -9.555 2.505 1.00 0.00 C ATOM 49 CD GLU A 4 -4.618 -11.062 2.431 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.634 -11.606 1.307 1.00 0.00 O ATOM 51 OE2 GLU A 4 -4.482 -11.698 3.497 1.00 0.00 O ATOM 0 H GLU A 4 -8.349 -8.508 1.676 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.217 -7.541 3.198 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.754 -9.778 1.733 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.645 -8.972 0.641 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.856 -9.082 2.151 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.903 -9.257 3.545 1.00 0.00 H new ATOM 58 N GLU A 5 -6.447 -6.246 0.200 1.00 0.00 N ATOM 59 CA GLU A 5 -5.934 -5.197 -0.673 1.00 0.00 C ATOM 60 C GLU A 5 -5.987 -3.839 0.020 1.00 0.00 C ATOM 61 O GLU A 5 -5.152 -2.970 -0.231 1.00 0.00 O ATOM 62 CB GLU A 5 -6.737 -5.151 -1.974 1.00 0.00 C ATOM 63 CG GLU A 5 -6.444 -6.311 -2.912 1.00 0.00 C ATOM 64 CD GLU A 5 -5.251 -6.050 -3.809 1.00 0.00 C ATOM 65 OE1 GLU A 5 -4.253 -5.480 -3.318 1.00 0.00 O ATOM 66 OE2 GLU A 5 -5.313 -6.415 -5.002 1.00 0.00 O ATOM 0 H GLU A 5 -7.301 -6.692 -0.134 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.894 -5.426 -0.904 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.800 -5.148 -1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.524 -4.215 -2.490 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.262 -7.211 -2.325 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.322 -6.505 -3.529 1.00 0.00 H new ATOM 73 N ARG A 6 -6.974 -3.663 0.891 1.00 0.00 N ATOM 74 CA ARG A 6 -7.136 -2.409 1.619 1.00 0.00 C ATOM 75 C ARG A 6 -5.953 -2.161 2.549 1.00 0.00 C ATOM 76 O ARG A 6 -5.472 -1.034 2.670 1.00 0.00 O ATOM 77 CB ARG A 6 -8.438 -2.427 2.423 1.00 0.00 C ATOM 78 CG ARG A 6 -8.864 -1.056 2.922 1.00 0.00 C ATOM 79 CD ARG A 6 -9.274 -1.094 4.386 1.00 0.00 C ATOM 80 NE ARG A 6 -8.921 0.137 5.086 1.00 0.00 N ATOM 81 CZ ARG A 6 -8.832 0.240 6.410 1.00 0.00 C ATOM 82 NH1 ARG A 6 -9.071 -0.814 7.181 1.00 0.00 N ATOM 83 NH2 ARG A 6 -8.505 1.398 6.966 1.00 0.00 N ATOM 0 H ARG A 6 -7.674 -4.372 1.110 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.177 -1.599 0.891 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.233 -2.842 1.803 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.319 -3.094 3.277 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.044 -0.350 2.792 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.697 -0.692 2.320 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.350 -1.255 4.457 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.792 -1.940 4.875 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.731 0.969 4.527 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.324 -1.708 6.759 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.002 -0.730 8.195 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.321 2.212 6.379 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.437 1.475 7.981 1.00 0.00 H new ATOM 97 N ALA A 7 -5.490 -3.219 3.206 1.00 0.00 N ATOM 98 CA ALA A 7 -4.364 -3.114 4.124 1.00 0.00 C ATOM 99 C ALA A 7 -3.115 -2.614 3.406 1.00 0.00 C ATOM 100 O ALA A 7 -2.355 -1.811 3.947 1.00 0.00 O ATOM 101 CB ALA A 7 -4.094 -4.458 4.785 1.00 0.00 C ATOM 0 H ALA A 7 -5.878 -4.158 3.119 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.622 -2.388 4.895 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.250 -4.364 5.468 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.977 -4.774 5.340 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.861 -5.199 4.020 1.00 0.00 H new ATOM 107 N ALA A 8 -2.908 -3.096 2.185 1.00 0.00 N ATOM 108 CA ALA A 8 -1.753 -2.698 1.392 1.00 0.00 C ATOM 109 C ALA A 8 -1.869 -1.247 0.933 1.00 0.00 C ATOM 110 O ALA A 8 -0.864 -0.589 0.664 1.00 0.00 O ATOM 111 CB ALA A 8 -1.596 -3.619 0.192 1.00 0.00 C ATOM 0 H ALA A 8 -3.526 -3.763 1.724 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.868 -2.781 2.022 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.729 -3.311 -0.392 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.456 -4.644 0.536 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.490 -3.564 -0.429 1.00 0.00 H new ATOM 117 N ARG A 9 -3.101 -0.754 0.844 1.00 0.00 N ATOM 118 CA ARG A 9 -3.347 0.618 0.415 1.00 0.00 C ATOM 119 C ARG A 9 -2.629 1.613 1.322 1.00 0.00 C ATOM 120 O ARG A 9 -2.192 2.673 0.874 1.00 0.00 O ATOM 121 CB ARG A 9 -4.851 0.907 0.406 1.00 0.00 C ATOM 122 CG ARG A 9 -5.353 1.473 -0.912 1.00 0.00 C ATOM 123 CD ARG A 9 -5.693 0.369 -1.900 1.00 0.00 C ATOM 124 NE ARG A 9 -6.934 0.644 -2.622 1.00 0.00 N ATOM 125 CZ ARG A 9 -7.337 -0.044 -3.688 1.00 0.00 C ATOM 126 NH1 ARG A 9 -6.605 -1.046 -4.158 1.00 0.00 N ATOM 127 NH2 ARG A 9 -8.478 0.273 -4.286 1.00 0.00 N ATOM 0 H ARG A 9 -3.944 -1.285 1.063 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.955 0.732 -0.595 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.391 -0.014 0.626 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.082 1.611 1.206 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.236 2.087 -0.733 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.593 2.126 -1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.876 0.256 -2.613 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.785 -0.578 -1.368 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.525 1.406 -2.290 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.727 -1.294 -3.702 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -6.920 -1.568 -4.975 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.044 1.042 -3.929 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.789 -0.253 -5.103 1.00 0.00 H new ATOM 141 N LEU A 10 -2.511 1.266 2.599 1.00 0.00 N ATOM 142 CA LEU A 10 -1.847 2.131 3.567 1.00 0.00 C ATOM 143 C LEU A 10 -0.411 1.677 3.810 1.00 0.00 C ATOM 144 O LEU A 10 0.483 2.498 4.016 1.00 0.00 O ATOM 145 CB LEU A 10 -2.621 2.146 4.888 1.00 0.00 C ATOM 146 CG LEU A 10 -4.088 2.563 4.773 1.00 0.00 C ATOM 147 CD1 LEU A 10 -4.989 1.338 4.726 1.00 0.00 C ATOM 148 CD2 LEU A 10 -4.479 3.468 5.932 1.00 0.00 C ATOM 0 H LEU A 10 -2.866 0.392 2.988 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.825 3.141 3.157 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.575 1.151 5.330 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.119 2.824 5.578 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.215 3.120 3.844 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.029 1.654 4.644 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.727 0.726 3.863 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.858 0.755 5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.526 3.754 5.833 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.336 2.937 6.873 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.856 4.362 5.922 1.00 0.00 H new ATOM 160 N ALA A 11 -0.199 0.366 3.786 1.00 0.00 N ATOM 161 CA ALA A 11 1.129 -0.196 4.004 1.00 0.00 C ATOM 162 C ALA A 11 2.100 0.250 2.917 1.00 0.00 C ATOM 163 O ALA A 11 3.251 0.585 3.197 1.00 0.00 O ATOM 164 CB ALA A 11 1.056 -1.715 4.059 1.00 0.00 C ATOM 0 H ALA A 11 -0.928 -0.327 3.618 1.00 0.00 H new ATOM 0 HA ALA A 11 1.501 0.174 4.959 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.054 -2.122 4.222 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.402 -2.018 4.877 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.659 -2.095 3.117 1.00 0.00 H new