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 0.924 -11.666 0.487 1.00 0.00 N ATOM 57 CA GLY A 5 1.224 -10.492 1.287 1.00 0.00 C ATOM 58 C GLY A 5 2.607 -9.933 0.946 1.00 0.00 C ATOM 59 O GLY A 5 2.845 -8.733 1.074 1.00 0.00 O ATOM 0 HA2 GLY A 5 0.467 -9.727 1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.183 -10.749 2.345 1.00 0.00 H new ATOM 63 N GLU A 6 3.484 -10.830 0.519 1.00 0.00 N ATOM 64 CA GLU A 6 4.836 -10.443 0.158 1.00 0.00 C ATOM 65 C GLU A 6 4.807 -9.329 -0.891 1.00 0.00 C ATOM 66 O GLU A 6 5.798 -8.624 -1.080 1.00 0.00 O ATOM 67 CB GLU A 6 5.637 -11.647 -0.343 1.00 0.00 C ATOM 68 CG GLU A 6 6.209 -12.449 0.828 1.00 0.00 C ATOM 69 CD GLU A 6 7.664 -12.844 0.562 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.575 -12.031 0.776 1.00 0.00 O ATOM 71 OE2 GLU A 6 7.830 -14.044 0.119 1.00 0.00 O ATOM 0 H GLU A 6 3.283 -11.825 0.415 1.00 0.00 H new ATOM 0 HA GLU A 6 5.334 -10.063 1.050 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.997 -12.288 -0.949 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.448 -11.307 -0.986 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.150 -11.858 1.742 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.609 -13.344 0.988 1.00 0.00 H new ATOM 77 N MET A 7 3.662 -9.206 -1.545 1.00 0.00 N ATOM 78 CA MET A 7 3.491 -8.190 -2.570 1.00 0.00 C ATOM 79 C MET A 7 2.744 -6.975 -2.018 1.00 0.00 C ATOM 80 O MET A 7 3.343 -5.924 -1.790 1.00 0.00 O ATOM 81 CB MET A 7 2.710 -8.778 -3.747 1.00 0.00 C ATOM 82 CG MET A 7 3.638 -9.543 -4.693 1.00 0.00 C ATOM 83 SD MET A 7 2.781 -9.924 -6.212 1.00 0.00 S ATOM 84 CE MET A 7 2.038 -11.485 -5.766 1.00 0.00 C ATOM 0 H MET A 7 2.843 -9.793 -1.385 1.00 0.00 H new ATOM 0 HA MET A 7 4.477 -7.867 -2.902 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.933 -9.446 -3.375 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.209 -7.978 -4.292 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.525 -8.947 -4.906 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.978 -10.463 -4.217 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.461 -11.867 -6.608 1.00 0.00 H new ATOM 0 HE2 MET A 7 2.820 -12.199 -5.507 1.00 0.00 H new ATOM 0 HE3 MET A 7 1.379 -11.343 -4.910 1.00 0.00 H new ATOM 92 N ALA A 8 1.447 -7.156 -1.819 1.00 0.00 N ATOM 93 CA ALA A 8 0.612 -6.088 -1.298 1.00 0.00 C ATOM 94 C ALA A 8 1.208 -5.575 0.015 1.00 0.00 C ATOM 95 O ALA A 8 0.908 -4.463 0.444 1.00 0.00 O ATOM 96 CB ALA A 8 -0.821 -6.595 -1.129 1.00 0.00 C ATOM 0 H ALA A 8 0.953 -8.028 -2.010 1.00 0.00 H new ATOM 0 HA ALA A 8 0.581 -5.251 -1.995 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.447 -5.793 -0.738 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.208 -6.920 -2.095 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.830 -7.434 -0.434 1.00 0.00 H new ATOM 102 N GLY A 9 2.042 -6.411 0.615 1.00 0.00 N ATOM 103 CA GLY A 9 2.682 -6.056 1.871 1.00 0.00 C ATOM 104 C GLY A 9 3.693 -4.925 1.670 1.00 0.00 C ATOM 105 O GLY A 9 3.883 -4.094 2.558 1.00 0.00 O ATOM 0 H GLY A 9 2.290 -7.333 0.255 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.927 -5.749 2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.185 -6.929 2.287 1.00 0.00 H new ATOM 109 N ALA A 10 4.312 -4.928 0.499 1.00 0.00 N ATOM 110 CA ALA A 10 5.298 -3.913 0.171 1.00 0.00 C ATOM 111 C ALA A 10 4.614 -2.768 -0.578 1.00 0.00 C ATOM 112 O ALA A 10 5.141 -1.657 -0.637 1.00 0.00 O ATOM 113 CB ALA A 10 6.432 -4.544 -0.638 1.00 0.00 C ATOM 0 H ALA A 10 4.150 -5.618 -0.235 1.00 0.00 H new ATOM 0 HA ALA A 10 5.738 -3.498 1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.171 -3.782 -0.884 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.904 -5.331 -0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.030 -4.969 -1.558 1.00 0.00 H new ATOM 119 N PHE A 11 3.450 -3.077 -1.131 1.00 0.00 N ATOM 120 CA PHE A 11 2.688 -2.087 -1.874 1.00 0.00 C ATOM 121 C PHE A 11 2.005 -1.098 -0.927 1.00 0.00 C ATOM 122 O PHE A 11 1.926 0.094 -1.222 1.00 0.00 O ATOM 123 CB PHE A 11 1.617 -2.845 -2.660 1.00 0.00 C ATOM 124 CG PHE A 11 2.174 -3.926 -3.588 1.00 0.00 C ATOM 125 CD1 PHE A 11 3.516 -4.023 -3.790 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.328 -4.790 -4.212 1.00 0.00 C ATOM 127 CE1 PHE A 11 4.033 -5.027 -4.652 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.846 -5.793 -5.073 1.00 0.00 C ATOM 129 CZ PHE A 11 3.187 -5.890 -5.274 1.00 0.00 C ATOM 0 H PHE A 11 3.016 -3.999 -1.079 1.00 0.00 H new ATOM 0 HA PHE A 11 3.351 -1.522 -2.530 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.923 -3.306 -1.957 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.043 -2.132 -3.253 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.188 -3.337 -3.295 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.263 -4.713 -4.052 1.00 0.00 H new ATOM 0 HE1 PHE A 11 5.098 -5.104 -4.813 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.175 -6.479 -5.568 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.581 -6.654 -5.929 1.00 0.00 H new ATOM 138 N VAL A 12 1.529 -1.628 0.190 1.00 0.00 N ATOM 139 CA VAL A 12 0.856 -0.806 1.181 1.00 0.00 C ATOM 140 C VAL A 12 1.666 0.469 1.416 1.00 0.00 C ATOM 141 O VAL A 12 1.099 1.546 1.596 1.00 0.00 O ATOM 142 CB VAL A 12 0.626 -1.613 2.461 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.677 -2.409 2.381 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.815 -2.534 2.748 1.00 0.00 C ATOM 0 H VAL A 12 1.596 -2.617 0.431 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.128 -0.504 0.822 1.00 0.00 H new ATOM 0 HB VAL A 12 0.538 -0.910 3.289 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.816 -2.973 3.303 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.514 -1.724 2.245 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.631 -3.098 1.538 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.627 -3.096 3.663 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.948 -3.227 1.917 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.718 -1.935 2.869 1.00 0.00 H new ATOM 154 N ALA A 13 2.981 0.308 1.404 1.00 0.00 N ATOM 155 CA ALA A 13 3.875 1.434 1.613 1.00 0.00 C ATOM 156 C ALA A 13 3.838 2.344 0.385 1.00 0.00 C ATOM 157 O ALA A 13 3.461 3.511 0.484 1.00 0.00 O ATOM 158 CB ALA A 13 5.284 0.917 1.914 1.00 0.00 C ATOM 0 H ALA A 13 3.449 -0.586 1.253 1.00 0.00 H new ATOM 0 HA ALA A 13 3.554 2.025 2.470 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.955 1.761 2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.261 0.300 2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.640 0.321 1.074 1.00 0.00 H new ATOM 164 N VAL A 14 4.233 1.778 -0.745 1.00 0.00 N ATOM 165 CA VAL A 14 4.249 2.524 -1.992 1.00 0.00 C ATOM 166 C VAL A 14 2.992 3.391 -2.078 1.00 0.00 C ATOM 167 O VAL A 14 3.002 4.445 -2.713 1.00 0.00 O ATOM 168 CB VAL A 14 4.396 1.564 -3.174 1.00 0.00 C ATOM 169 CG1 VAL A 14 4.289 2.314 -4.504 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.710 0.785 -3.088 1.00 0.00 C ATOM 0 H VAL A 14 4.545 0.810 -0.824 1.00 0.00 H new ATOM 0 HA VAL A 14 5.108 3.194 -2.026 1.00 0.00 H new ATOM 0 HB VAL A 14 3.578 0.845 -3.127 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.397 1.609 -5.329 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.317 2.803 -4.569 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.077 3.065 -4.563 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.789 0.110 -3.940 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.548 1.482 -3.098 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.730 0.207 -2.164 1.00 0.00 H new ATOM 180 N PHE A 15 1.938 2.915 -1.431 1.00 0.00 N ATOM 181 CA PHE A 15 0.676 3.634 -1.426 1.00 0.00 C ATOM 182 C PHE A 15 0.690 4.761 -0.391 1.00 0.00 C ATOM 183 O PHE A 15 0.389 5.909 -0.715 1.00 0.00 O ATOM 184 CB PHE A 15 -0.412 2.625 -1.049 1.00 0.00 C ATOM 185 CG PHE A 15 -1.753 3.265 -0.681 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.535 3.809 -1.651 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.161 3.288 0.615 1.00 0.00 C ATOM 188 CE1 PHE A 15 -3.780 4.402 -1.310 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.406 3.880 0.956 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.189 4.425 -0.012 1.00 0.00 C ATOM 0 H PHE A 15 1.933 2.040 -0.907 1.00 0.00 H new ATOM 0 HA PHE A 15 0.498 4.079 -2.405 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.564 1.941 -1.884 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.063 2.027 -0.207 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.210 3.790 -2.681 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.539 2.856 1.385 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.402 4.834 -2.080 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.731 3.897 1.986 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.135 4.876 0.249 1.00 0.00 H new ATOM 199 N LEU A 16 1.042 4.394 0.832 1.00 0.00 N ATOM 200 CA LEU A 16 1.099 5.360 1.915 1.00 0.00 C ATOM 201 C LEU A 16 2.151 6.423 1.592 1.00 0.00 C ATOM 202 O LEU A 16 1.919 7.613 1.793 1.00 0.00 O ATOM 203 CB LEU A 16 1.332 4.652 3.252 1.00 0.00 C ATOM 204 CG LEU A 16 1.494 5.560 4.473 1.00 0.00 C ATOM 205 CD1 LEU A 16 0.260 6.441 4.669 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.821 4.743 5.724 1.00 0.00 C ATOM 0 H LEU A 16 1.291 3.441 1.097 1.00 0.00 H new ATOM 0 HA LEU A 16 0.144 5.876 2.014 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.495 3.978 3.434 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.226 4.034 3.162 1.00 0.00 H new ATOM 0 HG LEU A 16 2.338 6.226 4.294 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.402 7.076 5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.114 7.065 3.787 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.617 5.811 4.817 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.931 5.412 6.577 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.014 4.037 5.919 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.751 4.197 5.569 1.00 0.00 H new ATOM 217 N LEU A 17 3.287 5.953 1.094 1.00 0.00 N ATOM 218 CA LEU A 17 4.374 6.848 0.740 1.00 0.00 C ATOM 219 C LEU A 17 3.973 7.673 -0.484 1.00 0.00 C ATOM 220 O LEU A 17 4.503 8.761 -0.704 1.00 0.00 O ATOM 221 CB LEU A 17 5.674 6.063 0.551 1.00 0.00 C ATOM 222 CG LEU A 17 6.318 6.153 -0.833 1.00 0.00 C ATOM 223 CD1 LEU A 17 7.120 7.447 -0.982 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.169 4.914 -1.124 1.00 0.00 C ATOM 0 H LEU A 17 3.477 4.965 0.928 1.00 0.00 H new ATOM 0 HA LEU A 17 4.566 7.551 1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.396 6.412 1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.476 5.014 0.770 1.00 0.00 H new ATOM 0 HG LEU A 17 5.523 6.180 -1.578 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.567 7.485 -1.975 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.458 8.303 -0.849 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.907 7.476 -0.228 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.615 5.004 -2.114 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.958 4.831 -0.376 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.540 4.024 -1.089 1.00 0.00 H new ATOM 235 N ALA A 18 3.039 7.125 -1.246 1.00 0.00 N ATOM 236 CA ALA A 18 2.559 7.797 -2.443 1.00 0.00 C ATOM 237 C ALA A 18 1.466 8.795 -2.057 1.00 0.00 C ATOM 238 O ALA A 18 1.140 9.695 -2.831 1.00 0.00 O ATOM 239 CB ALA A 18 2.070 6.757 -3.452 1.00 0.00 C ATOM 0 H ALA A 18 2.601 6.223 -1.059 1.00 0.00 H new ATOM 0 HA ALA A 18 3.364 8.357 -2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.710 7.261 -4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.892 6.091 -3.715 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.259 6.177 -3.012 1.00 0.00 H new ATOM 245 N MET A 19 0.927 8.603 -0.863 1.00 0.00 N ATOM 246 CA MET A 19 -0.124 9.474 -0.366 1.00 0.00 C ATOM 247 C MET A 19 0.433 10.851 0.001 1.00 0.00 C ATOM 248 O MET A 19 -0.245 11.863 -0.166 1.00 0.00 O ATOM 249 CB MET A 19 -0.772 8.840 0.867 1.00 0.00 C ATOM 250 CG MET A 19 -2.279 8.664 0.664 1.00 0.00 C ATOM 251 SD MET A 19 -3.132 8.870 2.219 1.00 0.00 S ATOM 252 CE MET A 19 -4.490 7.737 1.981 1.00 0.00 C ATOM 0 H MET A 19 1.199 7.856 -0.224 1.00 0.00 H new ATOM 0 HA MET A 19 -0.867 9.601 -1.153 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.313 7.872 1.067 1.00 0.00 H new ATOM 0 HB3 MET A 19 -0.590 9.466 1.741 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.644 9.392 -0.060 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.486 7.675 0.254 1.00 0.00 H new ATOM 0 HE1 MET A 19 -5.127 7.742 2.865 1.00 0.00 H new ATOM 0 HE2 MET A 19 -5.072 8.045 1.113 1.00 0.00 H new ATOM 0 HE3 MET A 19 -4.101 6.732 1.819 1.00 0.00 H new