USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=0 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N GLY A 5 0.691 -11.511 0.599 1.00 0.00 N ATOM 57 CA GLY A 5 1.067 -10.280 1.273 1.00 0.00 C ATOM 58 C GLY A 5 2.515 -9.902 0.955 1.00 0.00 C ATOM 59 O GLY A 5 2.894 -8.736 1.057 1.00 0.00 O ATOM 0 HA2 GLY A 5 0.401 -9.474 0.965 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.946 -10.399 2.350 1.00 0.00 H new ATOM 63 N GLU A 6 3.286 -10.910 0.575 1.00 0.00 N ATOM 64 CA GLU A 6 4.684 -10.699 0.241 1.00 0.00 C ATOM 65 C GLU A 6 4.812 -9.677 -0.890 1.00 0.00 C ATOM 66 O GLU A 6 5.889 -9.129 -1.120 1.00 0.00 O ATOM 67 CB GLU A 6 5.366 -12.017 -0.132 1.00 0.00 C ATOM 68 CG GLU A 6 6.699 -12.173 0.601 1.00 0.00 C ATOM 69 CD GLU A 6 7.603 -10.961 0.357 1.00 0.00 C ATOM 70 OE1 GLU A 6 7.863 -10.606 -0.802 1.00 0.00 O ATOM 71 OE2 GLU A 6 8.038 -10.383 1.425 1.00 0.00 O ATOM 0 H GLU A 6 2.969 -11.876 0.491 1.00 0.00 H new ATOM 0 HA GLU A 6 5.190 -10.303 1.122 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.711 -12.852 0.116 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.533 -12.052 -1.209 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.519 -12.288 1.670 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.201 -13.080 0.263 1.00 0.00 H new ATOM 77 N MET A 7 3.696 -9.451 -1.568 1.00 0.00 N ATOM 78 CA MET A 7 3.668 -8.504 -2.670 1.00 0.00 C ATOM 79 C MET A 7 2.977 -7.203 -2.258 1.00 0.00 C ATOM 80 O MET A 7 3.614 -6.153 -2.185 1.00 0.00 O ATOM 81 CB MET A 7 2.927 -9.123 -3.856 1.00 0.00 C ATOM 82 CG MET A 7 3.804 -10.149 -4.576 1.00 0.00 C ATOM 83 SD MET A 7 2.788 -11.238 -5.560 1.00 0.00 S ATOM 84 CE MET A 7 3.714 -11.231 -7.087 1.00 0.00 C ATOM 0 H MET A 7 2.804 -9.908 -1.375 1.00 0.00 H new ATOM 0 HA MET A 7 4.695 -8.273 -2.952 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.012 -9.602 -3.508 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.631 -8.339 -4.553 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.527 -9.639 -5.213 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.373 -10.728 -3.848 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.215 -11.867 -7.818 1.00 0.00 H new ATOM 0 HE2 MET A 7 3.773 -10.213 -7.472 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.720 -11.609 -6.904 1.00 0.00 H new ATOM 92 N ALA A 8 1.682 -7.314 -2.000 1.00 0.00 N ATOM 93 CA ALA A 8 0.897 -6.159 -1.598 1.00 0.00 C ATOM 94 C ALA A 8 1.460 -5.596 -0.292 1.00 0.00 C ATOM 95 O ALA A 8 1.157 -4.463 0.080 1.00 0.00 O ATOM 96 CB ALA A 8 -0.575 -6.561 -1.473 1.00 0.00 C ATOM 0 H ALA A 8 1.157 -8.186 -2.062 1.00 0.00 H new ATOM 0 HA ALA A 8 0.958 -5.372 -2.350 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.164 -5.695 -1.171 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.935 -6.928 -2.434 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.675 -7.347 -0.724 1.00 0.00 H new ATOM 102 N GLY A 9 2.270 -6.411 0.367 1.00 0.00 N ATOM 103 CA GLY A 9 2.878 -6.007 1.624 1.00 0.00 C ATOM 104 C GLY A 9 3.809 -4.810 1.422 1.00 0.00 C ATOM 105 O GLY A 9 3.986 -3.998 2.328 1.00 0.00 O ATOM 0 H GLY A 9 2.520 -7.349 0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.100 -5.750 2.343 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.438 -6.841 2.046 1.00 0.00 H new ATOM 109 N ALA A 10 4.378 -4.738 0.228 1.00 0.00 N ATOM 110 CA ALA A 10 5.286 -3.653 -0.104 1.00 0.00 C ATOM 111 C ALA A 10 4.491 -2.496 -0.714 1.00 0.00 C ATOM 112 O ALA A 10 4.966 -1.363 -0.752 1.00 0.00 O ATOM 113 CB ALA A 10 6.377 -4.170 -1.043 1.00 0.00 C ATOM 0 H ALA A 10 4.228 -5.413 -0.522 1.00 0.00 H new ATOM 0 HA ALA A 10 5.779 -3.277 0.793 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.058 -3.356 -1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.931 -4.970 -0.551 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.920 -4.553 -1.956 1.00 0.00 H new ATOM 119 N PHE A 11 3.293 -2.823 -1.177 1.00 0.00 N ATOM 120 CA PHE A 11 2.427 -1.827 -1.784 1.00 0.00 C ATOM 121 C PHE A 11 1.845 -0.889 -0.725 1.00 0.00 C ATOM 122 O PHE A 11 1.830 0.328 -0.909 1.00 0.00 O ATOM 123 CB PHE A 11 1.283 -2.582 -2.463 1.00 0.00 C ATOM 124 CG PHE A 11 0.006 -1.757 -2.631 1.00 0.00 C ATOM 125 CD1 PHE A 11 0.010 -0.652 -3.426 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.133 -2.127 -1.987 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.176 0.113 -3.582 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.318 -1.361 -2.143 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.315 -0.257 -2.937 1.00 0.00 C ATOM 0 H PHE A 11 2.902 -3.764 -1.144 1.00 0.00 H new ATOM 0 HA PHE A 11 2.994 -1.224 -2.494 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.616 -2.920 -3.444 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.053 -3.474 -1.880 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.914 -0.357 -3.938 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.136 -3.004 -1.357 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.174 0.989 -4.213 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.222 -1.655 -1.631 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.217 0.326 -3.055 1.00 0.00 H new ATOM 138 N VAL A 12 1.381 -1.489 0.361 1.00 0.00 N ATOM 139 CA VAL A 12 0.800 -0.722 1.450 1.00 0.00 C ATOM 140 C VAL A 12 1.625 0.547 1.671 1.00 0.00 C ATOM 141 O VAL A 12 1.070 1.628 1.862 1.00 0.00 O ATOM 142 CB VAL A 12 0.691 -1.592 2.703 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.653 -2.323 2.748 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.856 -2.581 2.787 1.00 0.00 C ATOM 0 H VAL A 12 1.395 -2.498 0.510 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.214 -0.410 1.200 1.00 0.00 H new ATOM 0 HB VAL A 12 0.745 -0.936 3.572 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.705 -2.935 3.649 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.463 -1.594 2.757 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.749 -2.962 1.870 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.754 -3.187 3.687 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.847 -3.229 1.910 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.797 -2.032 2.824 1.00 0.00 H new ATOM 154 N ALA A 13 2.939 0.373 1.640 1.00 0.00 N ATOM 155 CA ALA A 13 3.846 1.490 1.836 1.00 0.00 C ATOM 156 C ALA A 13 3.845 2.368 0.584 1.00 0.00 C ATOM 157 O ALA A 13 3.578 3.566 0.660 1.00 0.00 O ATOM 158 CB ALA A 13 5.241 0.961 2.177 1.00 0.00 C ATOM 0 H ALA A 13 3.396 -0.525 1.482 1.00 0.00 H new ATOM 0 HA ALA A 13 3.519 2.108 2.672 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.922 1.799 2.324 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.192 0.368 3.091 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.604 0.338 1.359 1.00 0.00 H new ATOM 164 N VAL A 14 4.147 1.737 -0.542 1.00 0.00 N ATOM 165 CA VAL A 14 4.185 2.446 -1.810 1.00 0.00 C ATOM 166 C VAL A 14 2.929 3.310 -1.943 1.00 0.00 C ATOM 167 O VAL A 14 2.929 4.301 -2.672 1.00 0.00 O ATOM 168 CB VAL A 14 4.351 1.452 -2.961 1.00 0.00 C ATOM 169 CG1 VAL A 14 4.161 2.141 -4.314 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.710 0.751 -2.888 1.00 0.00 C ATOM 0 H VAL A 14 4.368 0.743 -0.602 1.00 0.00 H new ATOM 0 HA VAL A 14 5.046 3.114 -1.849 1.00 0.00 H new ATOM 0 HB VAL A 14 3.576 0.692 -2.861 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.284 1.411 -5.114 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.161 2.571 -4.366 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.902 2.932 -4.427 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.803 0.050 -3.717 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.506 1.493 -2.950 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.790 0.210 -1.945 1.00 0.00 H new ATOM 180 N PHE A 15 1.891 2.903 -1.230 1.00 0.00 N ATOM 181 CA PHE A 15 0.632 3.627 -1.259 1.00 0.00 C ATOM 182 C PHE A 15 0.627 4.762 -0.232 1.00 0.00 C ATOM 183 O PHE A 15 0.241 5.887 -0.547 1.00 0.00 O ATOM 184 CB PHE A 15 -0.470 2.627 -0.901 1.00 0.00 C ATOM 185 CG PHE A 15 -1.850 3.260 -0.721 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.428 3.936 -1.751 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.501 3.146 0.467 1.00 0.00 C ATOM 188 CE1 PHE A 15 -3.711 4.522 -1.585 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.784 3.733 0.634 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.361 4.408 -0.396 1.00 0.00 C ATOM 0 H PHE A 15 1.895 2.080 -0.628 1.00 0.00 H new ATOM 0 HA PHE A 15 0.479 4.065 -2.245 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.528 1.870 -1.684 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.195 2.113 0.020 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.911 4.027 -2.695 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.043 2.609 1.284 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.170 5.058 -2.403 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.301 3.643 1.578 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.336 4.854 -0.270 1.00 0.00 H new ATOM 199 N LEU A 16 1.061 4.427 0.974 1.00 0.00 N ATOM 200 CA LEU A 16 1.113 5.403 2.049 1.00 0.00 C ATOM 201 C LEU A 16 2.172 6.457 1.725 1.00 0.00 C ATOM 202 O LEU A 16 1.957 7.648 1.943 1.00 0.00 O ATOM 203 CB LEU A 16 1.327 4.707 3.394 1.00 0.00 C ATOM 204 CG LEU A 16 2.258 5.420 4.377 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.589 6.665 4.962 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.742 4.463 5.469 1.00 0.00 C ATOM 0 H LEU A 16 1.380 3.493 1.231 1.00 0.00 H new ATOM 0 HA LEU A 16 0.161 5.926 2.136 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.356 4.578 3.872 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.725 3.710 3.206 1.00 0.00 H new ATOM 0 HG LEU A 16 3.139 5.755 3.829 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.272 7.153 5.657 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.337 7.355 4.157 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.680 6.376 5.489 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.402 4.996 6.154 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.885 4.075 6.019 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.285 3.635 5.013 1.00 0.00 H new ATOM 217 N LEU A 17 3.296 5.980 1.209 1.00 0.00 N ATOM 218 CA LEU A 17 4.392 6.866 0.853 1.00 0.00 C ATOM 219 C LEU A 17 4.011 7.664 -0.396 1.00 0.00 C ATOM 220 O LEU A 17 4.561 8.736 -0.644 1.00 0.00 O ATOM 221 CB LEU A 17 5.693 6.076 0.705 1.00 0.00 C ATOM 222 CG LEU A 17 5.916 5.398 -0.649 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.404 6.405 -1.692 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.865 4.206 -0.516 1.00 0.00 C ATOM 0 H LEU A 17 3.471 4.991 1.029 1.00 0.00 H new ATOM 0 HA LEU A 17 4.574 7.587 1.650 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.528 6.751 0.893 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.721 5.311 1.481 1.00 0.00 H new ATOM 0 HG LEU A 17 4.959 5.010 -0.998 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.555 5.898 -2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.660 7.192 -1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.346 6.844 -1.362 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.006 3.743 -1.492 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.827 4.548 -0.134 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.439 3.477 0.173 1.00 0.00 H new ATOM 235 N ALA A 18 3.071 7.110 -1.148 1.00 0.00 N ATOM 236 CA ALA A 18 2.609 7.758 -2.365 1.00 0.00 C ATOM 237 C ALA A 18 1.513 8.766 -2.017 1.00 0.00 C ATOM 238 O ALA A 18 1.192 9.642 -2.819 1.00 0.00 O ATOM 239 CB ALA A 18 2.133 6.697 -3.358 1.00 0.00 C ATOM 0 H ALA A 18 2.617 6.221 -0.939 1.00 0.00 H new ATOM 0 HA ALA A 18 3.422 8.308 -2.840 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.787 7.182 -4.271 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.957 6.025 -3.595 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.315 6.127 -2.917 1.00 0.00 H new ATOM 245 N MET A 19 0.966 8.608 -0.820 1.00 0.00 N ATOM 246 CA MET A 19 -0.089 9.494 -0.356 1.00 0.00 C ATOM 247 C MET A 19 0.469 10.874 -0.006 1.00 0.00 C ATOM 248 O MET A 19 -0.221 11.882 -0.154 1.00 0.00 O ATOM 249 CB MET A 19 -0.760 8.886 0.877 1.00 0.00 C ATOM 250 CG MET A 19 -2.265 8.721 0.657 1.00 0.00 C ATOM 251 SD MET A 19 -3.125 10.190 1.194 1.00 0.00 S ATOM 252 CE MET A 19 -4.136 9.500 2.493 1.00 0.00 C ATOM 0 H MET A 19 1.233 7.880 -0.158 1.00 0.00 H new ATOM 0 HA MET A 19 -0.819 9.611 -1.157 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.313 7.917 1.098 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.583 9.524 1.743 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.469 8.536 -0.398 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.629 7.854 1.209 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.742 10.288 2.940 1.00 0.00 H new ATOM 0 HE2 MET A 19 -4.788 8.732 2.077 1.00 0.00 H new ATOM 0 HE3 MET A 19 -3.496 9.058 3.256 1.00 0.00 H new