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= 0.179 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0654 USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -11.005 -7.001 -1.907 1.00 0.00 N ATOM 19 CA THR A 2 -10.979 -7.687 -0.621 1.00 0.00 C ATOM 20 C THR A 2 -10.410 -6.782 0.468 1.00 0.00 C ATOM 21 O THR A 2 -10.053 -5.633 0.209 1.00 0.00 O ATOM 22 CB THR A 2 -10.148 -8.968 -0.719 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.874 -8.697 -1.276 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.800 -10.041 -1.565 1.00 0.00 C ATOM 0 HA THR A 2 -12.004 -7.945 -0.356 1.00 0.00 H new ATOM 0 HB THR A 2 -10.062 -9.336 0.303 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.953 -7.980 -1.940 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.159 -10.922 -1.593 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.765 -10.308 -1.134 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.946 -9.667 -2.578 1.00 0.00 H new ATOM 32 N SER A 3 -10.329 -7.309 1.685 1.00 0.00 N ATOM 33 CA SER A 3 -9.803 -6.548 2.813 1.00 0.00 C ATOM 34 C SER A 3 -8.280 -6.490 2.764 1.00 0.00 C ATOM 35 O SER A 3 -7.671 -5.514 3.203 1.00 0.00 O ATOM 36 CB SER A 3 -10.260 -7.172 4.133 1.00 0.00 C ATOM 37 OG SER A 3 -10.269 -8.586 4.054 1.00 0.00 O ATOM 0 H SER A 3 -10.620 -8.259 1.916 1.00 0.00 H new ATOM 0 HA SER A 3 -10.190 -5.531 2.747 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.597 -6.854 4.938 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.258 -6.813 4.382 1.00 0.00 H new ATOM 0 HG SER A 3 -10.563 -8.960 4.911 1.00 0.00 H new ATOM 43 N GLU A 4 -7.669 -7.541 2.227 1.00 0.00 N ATOM 44 CA GLU A 4 -6.217 -7.611 2.119 1.00 0.00 C ATOM 45 C GLU A 4 -5.680 -6.468 1.264 1.00 0.00 C ATOM 46 O GLU A 4 -4.630 -5.898 1.559 1.00 0.00 O ATOM 47 CB GLU A 4 -5.793 -8.953 1.522 1.00 0.00 C ATOM 48 CG GLU A 4 -4.424 -9.421 1.987 1.00 0.00 C ATOM 49 CD GLU A 4 -3.709 -10.260 0.946 1.00 0.00 C ATOM 50 OE1 GLU A 4 -4.397 -10.866 0.098 1.00 0.00 O ATOM 51 OE2 GLU A 4 -2.461 -10.312 0.979 1.00 0.00 O ATOM 0 H GLU A 4 -8.158 -8.357 1.859 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.798 -7.519 3.121 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.534 -9.708 1.784 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.790 -8.873 0.435 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.812 -8.553 2.232 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.535 -10.002 2.903 1.00 0.00 H new ATOM 58 N GLU A 5 -6.410 -6.137 0.203 1.00 0.00 N ATOM 59 CA GLU A 5 -6.007 -5.061 -0.696 1.00 0.00 C ATOM 60 C GLU A 5 -5.973 -3.725 0.038 1.00 0.00 C ATOM 61 O GLU A 5 -5.029 -2.949 -0.108 1.00 0.00 O ATOM 62 CB GLU A 5 -6.965 -4.979 -1.886 1.00 0.00 C ATOM 63 CG GLU A 5 -6.671 -5.997 -2.976 1.00 0.00 C ATOM 64 CD GLU A 5 -5.939 -5.391 -4.158 1.00 0.00 C ATOM 65 OE1 GLU A 5 -6.230 -4.226 -4.502 1.00 0.00 O ATOM 66 OE2 GLU A 5 -5.077 -6.082 -4.739 1.00 0.00 O ATOM 0 H GLU A 5 -7.283 -6.598 -0.055 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.003 -5.280 -1.061 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -7.985 -5.124 -1.531 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -6.915 -3.977 -2.313 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.073 -6.807 -2.559 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -7.607 -6.436 -3.320 1.00 0.00 H new ATOM 73 N ARG A 6 -7.010 -3.462 0.826 1.00 0.00 N ATOM 74 CA ARG A 6 -7.100 -2.219 1.583 1.00 0.00 C ATOM 75 C ARG A 6 -5.968 -2.120 2.599 1.00 0.00 C ATOM 76 O ARG A 6 -5.460 -1.033 2.874 1.00 0.00 O ATOM 77 CB ARG A 6 -8.451 -2.128 2.295 1.00 0.00 C ATOM 78 CG ARG A 6 -8.932 -0.702 2.508 1.00 0.00 C ATOM 79 CD ARG A 6 -10.449 -0.629 2.563 1.00 0.00 C ATOM 80 NE ARG A 6 -10.921 0.715 2.886 1.00 0.00 N ATOM 81 CZ ARG A 6 -10.940 1.218 4.119 1.00 0.00 C ATOM 82 NH1 ARG A 6 -10.514 0.492 5.146 1.00 0.00 N ATOM 83 NH2 ARG A 6 -11.385 2.449 4.325 1.00 0.00 N ATOM 0 H ARG A 6 -7.800 -4.093 0.957 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.010 -1.388 0.883 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.196 -2.671 1.713 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.377 -2.626 3.262 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.514 -0.310 3.435 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.565 -0.069 1.700 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.862 -0.937 1.602 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.819 -1.332 3.309 1.00 0.00 H new ATOM 0 HE ARG A 6 -11.256 1.303 2.122 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.170 -0.456 4.993 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.531 0.882 6.088 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.713 3.011 3.539 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.400 2.835 5.269 1.00 0.00 H new ATOM 97 N ALA A 7 -5.576 -3.263 3.154 1.00 0.00 N ATOM 98 CA ALA A 7 -4.504 -3.305 4.139 1.00 0.00 C ATOM 99 C ALA A 7 -3.176 -2.883 3.520 1.00 0.00 C ATOM 100 O ALA A 7 -2.318 -2.313 4.195 1.00 0.00 O ATOM 101 CB ALA A 7 -4.391 -4.699 4.737 1.00 0.00 C ATOM 0 H ALA A 7 -5.986 -4.172 2.937 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.745 -2.600 4.934 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.586 -4.716 5.472 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.330 -4.964 5.222 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.176 -5.418 3.946 1.00 0.00 H new ATOM 107 N ALA A 8 -3.012 -3.167 2.232 1.00 0.00 N ATOM 108 CA ALA A 8 -1.788 -2.816 1.523 1.00 0.00 C ATOM 109 C ALA A 8 -1.959 -1.531 0.715 1.00 0.00 C ATOM 110 O ALA A 8 -1.151 -1.230 -0.163 1.00 0.00 O ATOM 111 CB ALA A 8 -1.361 -3.958 0.615 1.00 0.00 C ATOM 0 H ALA A 8 -3.711 -3.639 1.659 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.009 -2.641 2.265 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.446 -3.683 0.091 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.183 -4.851 1.213 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.148 -4.159 -0.111 1.00 0.00 H new ATOM 117 N ARG A 9 -3.013 -0.775 1.015 1.00 0.00 N ATOM 118 CA ARG A 9 -3.280 0.474 0.313 1.00 0.00 C ATOM 119 C ARG A 9 -2.907 1.673 1.179 1.00 0.00 C ATOM 120 O ARG A 9 -2.457 2.701 0.673 1.00 0.00 O ATOM 121 CB ARG A 9 -4.755 0.555 -0.085 1.00 0.00 C ATOM 122 CG ARG A 9 -5.109 1.819 -0.851 1.00 0.00 C ATOM 123 CD ARG A 9 -4.525 1.802 -2.255 1.00 0.00 C ATOM 124 NE ARG A 9 -3.186 2.384 -2.299 1.00 0.00 N ATOM 125 CZ ARG A 9 -2.593 2.796 -3.417 1.00 0.00 C ATOM 126 NH1 ARG A 9 -3.217 2.693 -4.584 1.00 0.00 N ATOM 127 NH2 ARG A 9 -1.374 3.315 -3.368 1.00 0.00 N ATOM 0 H ARG A 9 -3.694 -1.007 1.738 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.667 0.495 -0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.006 -0.312 -0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.369 0.501 0.814 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.193 1.920 -0.908 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.736 2.689 -0.311 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.486 0.775 -2.619 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.182 2.354 -2.927 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.675 2.480 -1.421 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.156 2.297 -4.627 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.758 3.010 -5.438 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -0.891 3.398 -2.474 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.919 3.631 -4.225 1.00 0.00 H new ATOM 141 N LEU A 10 -3.098 1.533 2.486 1.00 0.00 N ATOM 142 CA LEU A 10 -2.782 2.604 3.424 1.00 0.00 C ATOM 143 C LEU A 10 -1.417 2.381 4.068 1.00 0.00 C ATOM 144 O LEU A 10 -0.743 3.334 4.461 1.00 0.00 O ATOM 145 CB LEU A 10 -3.859 2.697 4.507 1.00 0.00 C ATOM 146 CG LEU A 10 -5.255 3.076 4.003 1.00 0.00 C ATOM 147 CD1 LEU A 10 -6.192 1.880 4.072 1.00 0.00 C ATOM 148 CD2 LEU A 10 -5.815 4.240 4.805 1.00 0.00 C ATOM 0 H LEU A 10 -3.470 0.688 2.920 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.752 3.541 2.868 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.922 1.736 5.018 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.545 3.432 5.248 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.171 3.386 2.961 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.179 2.169 3.710 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.800 1.074 3.452 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.270 1.538 5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.807 4.495 4.432 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.883 3.958 5.856 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.156 5.103 4.703 1.00 0.00 H new ATOM 160 N ALA A 11 -1.014 1.120 4.174 1.00 0.00 N ATOM 161 CA ALA A 11 0.271 0.775 4.771 1.00 0.00 C ATOM 162 C ALA A 11 1.424 1.345 3.954 1.00 0.00 C ATOM 163 O ALA A 11 2.349 1.946 4.501 1.00 0.00 O ATOM 164 CB ALA A 11 0.405 -0.735 4.896 1.00 0.00 C ATOM 0 H ALA A 11 -1.559 0.319 3.854 1.00 0.00 H new ATOM 0 HA ALA A 11 0.313 1.216 5.767 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.369 -0.979 5.343 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.396 -1.120 5.527 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.338 -1.189 3.907 1.00 0.00 H new