USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 138:sc= -0.208 (180deg=-1.85) USER MOD ----------------------------------------------------------------- ATOM 56 N GLY A 5 1.020 -11.635 0.485 1.00 0.00 N ATOM 57 CA GLY A 5 1.334 -10.463 1.283 1.00 0.00 C ATOM 58 C GLY A 5 2.723 -9.922 0.941 1.00 0.00 C ATOM 59 O GLY A 5 2.958 -8.716 1.011 1.00 0.00 O ATOM 0 HA2 GLY A 5 0.586 -9.690 1.109 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.290 -10.717 2.342 1.00 0.00 H new ATOM 63 N GLU A 6 3.607 -10.839 0.580 1.00 0.00 N ATOM 64 CA GLU A 6 4.968 -10.469 0.226 1.00 0.00 C ATOM 65 C GLU A 6 4.960 -9.410 -0.879 1.00 0.00 C ATOM 66 O GLU A 6 5.949 -8.705 -1.075 1.00 0.00 O ATOM 67 CB GLU A 6 5.778 -11.696 -0.197 1.00 0.00 C ATOM 68 CG GLU A 6 7.128 -11.735 0.521 1.00 0.00 C ATOM 69 CD GLU A 6 8.252 -11.249 -0.397 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.530 -10.042 -0.451 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.845 -12.175 -1.071 1.00 0.00 O ATOM 0 H GLU A 6 3.408 -11.838 0.525 1.00 0.00 H new ATOM 0 HA GLU A 6 5.448 -10.044 1.107 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.216 -12.602 0.028 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.936 -11.678 -1.275 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.087 -11.111 1.414 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.338 -12.752 0.852 1.00 0.00 H new ATOM 77 N MET A 7 3.833 -9.332 -1.572 1.00 0.00 N ATOM 78 CA MET A 7 3.684 -8.372 -2.652 1.00 0.00 C ATOM 79 C MET A 7 2.925 -7.129 -2.180 1.00 0.00 C ATOM 80 O MET A 7 3.520 -6.070 -1.988 1.00 0.00 O ATOM 81 CB MET A 7 2.929 -9.021 -3.813 1.00 0.00 C ATOM 82 CG MET A 7 3.887 -9.773 -4.739 1.00 0.00 C ATOM 83 SD MET A 7 4.063 -8.889 -6.281 1.00 0.00 S ATOM 84 CE MET A 7 5.772 -8.390 -6.157 1.00 0.00 C ATOM 0 H MET A 7 3.015 -9.918 -1.406 1.00 0.00 H new ATOM 0 HA MET A 7 4.677 -8.066 -2.980 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.179 -9.709 -3.424 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.397 -8.256 -4.378 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.860 -9.882 -4.259 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.510 -10.778 -4.927 1.00 0.00 H new ATOM 0 HE1 MET A 7 6.051 -7.822 -7.045 1.00 0.00 H new ATOM 0 HE2 MET A 7 5.906 -7.768 -5.272 1.00 0.00 H new ATOM 0 HE3 MET A 7 6.404 -9.274 -6.078 1.00 0.00 H new ATOM 92 N ALA A 8 1.623 -7.302 -2.006 1.00 0.00 N ATOM 93 CA ALA A 8 0.777 -6.209 -1.560 1.00 0.00 C ATOM 94 C ALA A 8 1.346 -5.623 -0.266 1.00 0.00 C ATOM 95 O ALA A 8 1.041 -4.487 0.093 1.00 0.00 O ATOM 96 CB ALA A 8 -0.659 -6.710 -1.391 1.00 0.00 C ATOM 0 H ALA A 8 1.134 -8.183 -2.166 1.00 0.00 H new ATOM 0 HA ALA A 8 0.759 -5.411 -2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.294 -5.889 -1.056 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.027 -7.088 -2.345 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.680 -7.510 -0.651 1.00 0.00 H new ATOM 102 N GLY A 9 2.163 -6.427 0.400 1.00 0.00 N ATOM 103 CA GLY A 9 2.779 -6.003 1.646 1.00 0.00 C ATOM 104 C GLY A 9 3.708 -4.809 1.421 1.00 0.00 C ATOM 105 O GLY A 9 3.890 -3.982 2.313 1.00 0.00 O ATOM 0 H GLY A 9 2.412 -7.369 0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.005 -5.735 2.366 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.343 -6.830 2.077 1.00 0.00 H new ATOM 109 N ALA A 10 4.272 -4.757 0.223 1.00 0.00 N ATOM 110 CA ALA A 10 5.179 -3.678 -0.131 1.00 0.00 C ATOM 111 C ALA A 10 4.379 -2.524 -0.739 1.00 0.00 C ATOM 112 O ALA A 10 4.856 -1.392 -0.788 1.00 0.00 O ATOM 113 CB ALA A 10 6.255 -4.206 -1.082 1.00 0.00 C ATOM 0 H ALA A 10 4.118 -5.445 -0.515 1.00 0.00 H new ATOM 0 HA ALA A 10 5.686 -3.297 0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.935 -3.397 -1.347 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.814 -5.004 -0.592 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.784 -4.595 -1.985 1.00 0.00 H new ATOM 119 N PHE A 11 3.176 -2.852 -1.187 1.00 0.00 N ATOM 120 CA PHE A 11 2.305 -1.857 -1.790 1.00 0.00 C ATOM 121 C PHE A 11 1.731 -0.916 -0.728 1.00 0.00 C ATOM 122 O PHE A 11 1.724 0.300 -0.911 1.00 0.00 O ATOM 123 CB PHE A 11 1.156 -2.614 -2.458 1.00 0.00 C ATOM 124 CG PHE A 11 -0.121 -1.788 -2.621 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.177 -0.798 -3.552 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.202 -2.046 -1.836 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.363 -0.032 -3.703 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.388 -1.279 -1.987 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.443 -0.289 -2.918 1.00 0.00 C ATOM 0 H PHE A 11 2.784 -3.793 -1.145 1.00 0.00 H new ATOM 0 HA PHE A 11 2.866 -1.256 -2.505 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.483 -2.957 -3.440 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.929 -3.503 -1.869 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.680 -0.595 -4.176 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.158 -2.834 -1.098 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.407 0.755 -4.441 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.246 -1.482 -1.363 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.345 0.293 -3.034 1.00 0.00 H new ATOM 138 N VAL A 12 1.263 -1.514 0.356 1.00 0.00 N ATOM 139 CA VAL A 12 0.688 -0.744 1.446 1.00 0.00 C ATOM 140 C VAL A 12 1.523 0.517 1.670 1.00 0.00 C ATOM 141 O VAL A 12 0.977 1.603 1.862 1.00 0.00 O ATOM 142 CB VAL A 12 0.573 -1.616 2.699 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.775 -2.336 2.744 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.731 -2.614 2.780 1.00 0.00 C ATOM 0 H VAL A 12 1.270 -2.523 0.504 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.323 -0.423 1.195 1.00 0.00 H new ATOM 0 HB VAL A 12 0.632 -0.962 3.569 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.831 -2.948 3.644 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.580 -1.601 2.755 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.877 -2.973 1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.626 -3.221 3.679 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.717 -3.260 1.902 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.676 -2.072 2.817 1.00 0.00 H new ATOM 154 N ALA A 13 2.835 0.334 1.638 1.00 0.00 N ATOM 155 CA ALA A 13 3.752 1.444 1.835 1.00 0.00 C ATOM 156 C ALA A 13 3.760 2.321 0.581 1.00 0.00 C ATOM 157 O ALA A 13 3.509 3.523 0.659 1.00 0.00 O ATOM 158 CB ALA A 13 5.142 0.904 2.178 1.00 0.00 C ATOM 0 H ALA A 13 3.285 -0.567 1.478 1.00 0.00 H new ATOM 0 HA ALA A 13 3.429 2.065 2.670 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.830 1.737 2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.087 0.312 3.092 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.501 0.278 1.361 1.00 0.00 H new ATOM 164 N VAL A 14 4.051 1.686 -0.545 1.00 0.00 N ATOM 165 CA VAL A 14 4.095 2.393 -1.812 1.00 0.00 C ATOM 166 C VAL A 14 2.850 3.272 -1.945 1.00 0.00 C ATOM 167 O VAL A 14 2.860 4.263 -2.675 1.00 0.00 O ATOM 168 CB VAL A 14 4.248 1.397 -2.964 1.00 0.00 C ATOM 169 CG1 VAL A 14 4.060 2.087 -4.316 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.600 0.683 -2.895 1.00 0.00 C ATOM 0 H VAL A 14 4.259 0.689 -0.605 1.00 0.00 H new ATOM 0 HA VAL A 14 4.964 3.050 -1.851 1.00 0.00 H new ATOM 0 HB VAL A 14 3.466 0.645 -2.862 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.174 1.356 -5.117 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.064 2.526 -4.365 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.808 2.871 -4.431 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.683 -0.019 -3.725 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.403 1.417 -2.959 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.678 0.142 -1.952 1.00 0.00 H new ATOM 180 N PHE A 15 1.807 2.878 -1.228 1.00 0.00 N ATOM 181 CA PHE A 15 0.557 3.618 -1.256 1.00 0.00 C ATOM 182 C PHE A 15 0.568 4.753 -0.231 1.00 0.00 C ATOM 183 O PHE A 15 0.207 5.885 -0.548 1.00 0.00 O ATOM 184 CB PHE A 15 -0.554 2.631 -0.895 1.00 0.00 C ATOM 185 CG PHE A 15 -1.919 3.286 -0.672 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.492 4.019 -1.664 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.560 3.134 0.519 1.00 0.00 C ATOM 188 CE1 PHE A 15 -3.759 4.626 -1.457 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.826 3.741 0.725 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.400 4.474 -0.267 1.00 0.00 C ATOM 0 H PHE A 15 1.802 2.056 -0.624 1.00 0.00 H new ATOM 0 HA PHE A 15 0.407 4.058 -2.242 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.643 1.892 -1.691 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.269 2.093 0.009 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.983 4.139 -2.609 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.105 2.552 1.307 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.214 5.208 -2.245 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.334 3.621 1.670 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.364 4.935 -0.110 1.00 0.00 H new ATOM 199 N LEU A 16 0.988 4.411 0.978 1.00 0.00 N ATOM 200 CA LEU A 16 1.050 5.387 2.052 1.00 0.00 C ATOM 201 C LEU A 16 2.125 6.427 1.728 1.00 0.00 C ATOM 202 O LEU A 16 1.926 7.621 1.951 1.00 0.00 O ATOM 203 CB LEU A 16 1.256 4.691 3.399 1.00 0.00 C ATOM 204 CG LEU A 16 2.125 5.435 4.415 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.367 6.617 5.023 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.655 4.481 5.486 1.00 0.00 C ATOM 0 H LEU A 16 1.289 3.471 1.237 1.00 0.00 H new ATOM 0 HA LEU A 16 0.103 5.920 2.136 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.278 4.515 3.847 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.703 3.714 3.216 1.00 0.00 H new ATOM 0 HG LEU A 16 2.990 5.843 3.892 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.007 7.129 5.742 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.081 7.311 4.233 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.472 6.254 5.528 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.269 5.035 6.195 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.817 4.023 6.012 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.257 3.703 5.015 1.00 0.00 H new ATOM 217 N LEU A 17 3.239 5.936 1.207 1.00 0.00 N ATOM 218 CA LEU A 17 4.346 6.809 0.850 1.00 0.00 C ATOM 219 C LEU A 17 3.975 7.609 -0.400 1.00 0.00 C ATOM 220 O LEU A 17 4.541 8.673 -0.651 1.00 0.00 O ATOM 221 CB LEU A 17 5.638 6.003 0.704 1.00 0.00 C ATOM 222 CG LEU A 17 5.860 5.332 -0.654 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.353 6.343 -1.691 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.804 4.135 -0.526 1.00 0.00 C ATOM 0 H LEU A 17 3.400 4.946 1.023 1.00 0.00 H new ATOM 0 HA LEU A 17 4.536 7.530 1.646 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.481 6.666 0.902 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.651 5.232 1.474 1.00 0.00 H new ATOM 0 HG LEU A 17 4.902 4.950 -1.007 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.503 5.840 -2.647 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.612 7.134 -1.809 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.296 6.776 -1.357 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.945 3.676 -1.505 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.767 4.471 -0.141 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.374 3.404 0.159 1.00 0.00 H new ATOM 235 N ALA A 18 3.028 7.068 -1.152 1.00 0.00 N ATOM 236 CA ALA A 18 2.575 7.719 -2.369 1.00 0.00 C ATOM 237 C ALA A 18 1.497 8.747 -2.022 1.00 0.00 C ATOM 238 O ALA A 18 1.195 9.629 -2.825 1.00 0.00 O ATOM 239 CB ALA A 18 2.076 6.662 -3.357 1.00 0.00 C ATOM 0 H ALA A 18 2.562 6.186 -0.942 1.00 0.00 H new ATOM 0 HA ALA A 18 3.396 8.252 -2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.736 7.150 -4.271 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.887 5.973 -3.594 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.249 6.109 -2.911 1.00 0.00 H new ATOM 245 N MET A 19 0.948 8.601 -0.825 1.00 0.00 N ATOM 246 CA MET A 19 -0.091 9.507 -0.363 1.00 0.00 C ATOM 247 C MET A 19 0.493 10.879 -0.020 1.00 0.00 C ATOM 248 O MET A 19 -0.176 11.899 -0.181 1.00 0.00 O ATOM 249 CB MET A 19 -0.768 8.916 0.875 1.00 0.00 C ATOM 250 CG MET A 19 -1.655 7.727 0.500 1.00 0.00 C ATOM 251 SD MET A 19 -3.284 7.935 1.199 1.00 0.00 S ATOM 252 CE MET A 19 -4.258 7.992 -0.295 1.00 0.00 C ATOM 0 H MET A 19 1.203 7.870 -0.161 1.00 0.00 H new ATOM 0 HA MET A 19 -0.821 9.633 -1.162 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.010 8.597 1.591 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.369 9.682 1.366 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.724 7.642 -0.585 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.210 6.801 0.864 1.00 0.00 H new ATOM 0 HE1 MET A 19 -5.168 7.407 -0.159 1.00 0.00 H new ATOM 0 HE2 MET A 19 -4.522 9.026 -0.518 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.681 7.578 -1.122 1.00 0.00 H new