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 1.210 -11.603 1.058 1.00 0.00 N ATOM 57 CA GLY A 5 1.551 -10.401 1.799 1.00 0.00 C ATOM 58 C GLY A 5 2.894 -9.834 1.335 1.00 0.00 C ATOM 59 O GLY A 5 3.106 -8.622 1.370 1.00 0.00 O ATOM 0 HA2 GLY A 5 0.770 -9.653 1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.596 -10.627 2.864 1.00 0.00 H new ATOM 63 N GLU A 6 3.767 -10.736 0.911 1.00 0.00 N ATOM 64 CA GLU A 6 5.083 -10.340 0.441 1.00 0.00 C ATOM 65 C GLU A 6 4.958 -9.297 -0.671 1.00 0.00 C ATOM 66 O GLU A 6 5.914 -8.581 -0.967 1.00 0.00 O ATOM 67 CB GLU A 6 5.884 -11.555 -0.035 1.00 0.00 C ATOM 68 CG GLU A 6 7.125 -11.767 0.835 1.00 0.00 C ATOM 69 CD GLU A 6 8.343 -11.063 0.232 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.612 -9.899 0.563 1.00 0.00 O ATOM 71 OE2 GLU A 6 9.021 -11.770 -0.607 1.00 0.00 O ATOM 0 H GLU A 6 3.588 -11.740 0.883 1.00 0.00 H new ATOM 0 HA GLU A 6 5.625 -9.892 1.274 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.256 -12.445 -0.002 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.183 -11.414 -1.074 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.940 -11.385 1.839 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.328 -12.834 0.932 1.00 0.00 H new ATOM 77 N MET A 7 3.772 -9.243 -1.258 1.00 0.00 N ATOM 78 CA MET A 7 3.509 -8.299 -2.331 1.00 0.00 C ATOM 79 C MET A 7 2.769 -7.068 -1.809 1.00 0.00 C ATOM 80 O MET A 7 3.354 -5.994 -1.683 1.00 0.00 O ATOM 81 CB MET A 7 2.670 -8.980 -3.416 1.00 0.00 C ATOM 82 CG MET A 7 3.562 -9.688 -4.437 1.00 0.00 C ATOM 83 SD MET A 7 2.585 -10.228 -5.829 1.00 0.00 S ATOM 84 CE MET A 7 3.871 -10.423 -7.053 1.00 0.00 C ATOM 0 H MET A 7 2.981 -9.838 -1.011 1.00 0.00 H new ATOM 0 HA MET A 7 4.463 -7.975 -2.747 1.00 0.00 H new ATOM 0 HB2 MET A 7 1.993 -9.701 -2.958 1.00 0.00 H new ATOM 0 HB3 MET A 7 2.051 -8.238 -3.921 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.349 -9.014 -4.774 1.00 0.00 H new ATOM 0 HG3 MET A 7 4.053 -10.543 -3.973 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.431 -10.759 -7.992 1.00 0.00 H new ATOM 0 HE2 MET A 7 4.373 -9.468 -7.208 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.594 -11.161 -6.707 1.00 0.00 H new ATOM 92 N ALA A 8 1.491 -7.264 -1.519 1.00 0.00 N ATOM 93 CA ALA A 8 0.663 -6.182 -1.013 1.00 0.00 C ATOM 94 C ALA A 8 1.327 -5.573 0.225 1.00 0.00 C ATOM 95 O ALA A 8 1.028 -4.442 0.600 1.00 0.00 O ATOM 96 CB ALA A 8 -0.744 -6.708 -0.721 1.00 0.00 C ATOM 0 H ALA A 8 1.008 -8.156 -1.625 1.00 0.00 H new ATOM 0 HA ALA A 8 0.567 -5.392 -1.758 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.364 -5.896 -0.342 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.183 -7.102 -1.638 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.688 -7.501 0.025 1.00 0.00 H new ATOM 102 N GLY A 9 2.215 -6.353 0.823 1.00 0.00 N ATOM 103 CA GLY A 9 2.924 -5.906 2.010 1.00 0.00 C ATOM 104 C GLY A 9 3.895 -4.771 1.674 1.00 0.00 C ATOM 105 O GLY A 9 4.121 -3.882 2.492 1.00 0.00 O ATOM 0 H GLY A 9 2.460 -7.292 0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.209 -5.567 2.759 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.472 -6.741 2.447 1.00 0.00 H new ATOM 109 N ALA A 10 4.441 -4.840 0.469 1.00 0.00 N ATOM 110 CA ALA A 10 5.381 -3.829 0.015 1.00 0.00 C ATOM 111 C ALA A 10 4.627 -2.749 -0.762 1.00 0.00 C ATOM 112 O ALA A 10 5.124 -1.636 -0.926 1.00 0.00 O ATOM 113 CB ALA A 10 6.478 -4.492 -0.822 1.00 0.00 C ATOM 0 H ALA A 10 4.251 -5.580 -0.207 1.00 0.00 H new ATOM 0 HA ALA A 10 5.865 -3.346 0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.184 -3.734 -1.163 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.003 -5.230 -0.215 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.030 -4.985 -1.685 1.00 0.00 H new ATOM 119 N PHE A 11 3.438 -3.115 -1.219 1.00 0.00 N ATOM 120 CA PHE A 11 2.611 -2.190 -1.975 1.00 0.00 C ATOM 121 C PHE A 11 1.962 -1.156 -1.053 1.00 0.00 C ATOM 122 O PHE A 11 1.836 0.012 -1.417 1.00 0.00 O ATOM 123 CB PHE A 11 1.512 -3.018 -2.645 1.00 0.00 C ATOM 124 CG PHE A 11 2.038 -4.149 -3.530 1.00 0.00 C ATOM 125 CD1 PHE A 11 3.367 -4.234 -3.808 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.177 -5.071 -4.040 1.00 0.00 C ATOM 127 CE1 PHE A 11 3.855 -5.283 -4.631 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.665 -6.120 -4.863 1.00 0.00 C ATOM 129 CZ PHE A 11 2.993 -6.205 -5.141 1.00 0.00 C ATOM 0 H PHE A 11 3.028 -4.039 -1.080 1.00 0.00 H new ATOM 0 HA PHE A 11 3.221 -1.656 -2.704 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.870 -3.443 -1.873 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.890 -2.357 -3.249 1.00 0.00 H new ATOM 0 HD1 PHE A 11 4.051 -3.503 -3.403 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.122 -5.005 -3.819 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.910 -5.349 -4.852 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.981 -6.851 -5.268 1.00 0.00 H new ATOM 0 HZ PHE A 11 3.364 -7.004 -5.766 1.00 0.00 H new ATOM 138 N VAL A 12 1.568 -1.622 0.123 1.00 0.00 N ATOM 139 CA VAL A 12 0.937 -0.751 1.100 1.00 0.00 C ATOM 140 C VAL A 12 1.728 0.554 1.200 1.00 0.00 C ATOM 141 O VAL A 12 1.145 1.627 1.347 1.00 0.00 O ATOM 142 CB VAL A 12 0.807 -1.476 2.440 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.479 -2.301 2.496 1.00 0.00 C ATOM 144 CG2 VAL A 12 2.033 -2.352 2.711 1.00 0.00 C ATOM 0 H VAL A 12 1.674 -2.592 0.421 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.075 -0.494 0.786 1.00 0.00 H new ATOM 0 HB VAL A 12 0.754 -0.721 3.225 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.546 -2.806 3.460 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.339 -1.643 2.371 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.470 -3.043 1.698 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.915 -2.856 3.670 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.131 -3.095 1.920 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.927 -1.729 2.736 1.00 0.00 H new ATOM 154 N ALA A 13 3.043 0.421 1.116 1.00 0.00 N ATOM 155 CA ALA A 13 3.919 1.576 1.195 1.00 0.00 C ATOM 156 C ALA A 13 3.789 2.399 -0.088 1.00 0.00 C ATOM 157 O ALA A 13 3.476 3.588 -0.039 1.00 0.00 O ATOM 158 CB ALA A 13 5.355 1.112 1.447 1.00 0.00 C ATOM 0 H ALA A 13 3.523 -0.471 0.994 1.00 0.00 H new ATOM 0 HA ALA A 13 3.633 2.218 2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.013 1.979 1.506 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.399 0.558 2.385 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.678 0.467 0.630 1.00 0.00 H new ATOM 164 N VAL A 14 4.035 1.734 -1.207 1.00 0.00 N ATOM 165 CA VAL A 14 3.950 2.389 -2.502 1.00 0.00 C ATOM 166 C VAL A 14 2.623 3.145 -2.599 1.00 0.00 C ATOM 167 O VAL A 14 2.497 4.085 -3.381 1.00 0.00 O ATOM 168 CB VAL A 14 4.134 1.362 -3.620 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.980 2.015 -4.995 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.486 0.655 -3.497 1.00 0.00 C ATOM 0 H VAL A 14 4.293 0.748 -1.244 1.00 0.00 H new ATOM 0 HA VAL A 14 4.751 3.120 -2.614 1.00 0.00 H new ATOM 0 HB VAL A 14 3.352 0.610 -3.517 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.116 1.263 -5.772 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.985 2.451 -5.081 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.730 2.797 -5.112 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.592 -0.070 -4.304 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.288 1.390 -3.562 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.542 0.141 -2.537 1.00 0.00 H new ATOM 180 N PHE A 15 1.668 2.708 -1.790 1.00 0.00 N ATOM 181 CA PHE A 15 0.357 3.332 -1.774 1.00 0.00 C ATOM 182 C PHE A 15 0.326 4.518 -0.808 1.00 0.00 C ATOM 183 O PHE A 15 -0.084 5.616 -1.181 1.00 0.00 O ATOM 184 CB PHE A 15 -0.638 2.272 -1.296 1.00 0.00 C ATOM 185 CG PHE A 15 -1.959 2.846 -0.783 1.00 0.00 C ATOM 186 CD1 PHE A 15 -2.897 3.287 -1.664 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.198 2.916 0.554 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.124 3.819 -1.188 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.425 3.448 1.030 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.363 3.889 0.149 1.00 0.00 C ATOM 0 H PHE A 15 1.777 1.929 -1.141 1.00 0.00 H new ATOM 0 HA PHE A 15 0.109 3.702 -2.769 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.846 1.587 -2.118 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.175 1.686 -0.502 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.708 3.232 -2.726 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.454 2.567 1.254 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.868 4.168 -1.888 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.614 3.503 2.092 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.296 4.294 0.511 1.00 0.00 H new ATOM 199 N LEU A 16 0.763 4.255 0.415 1.00 0.00 N ATOM 200 CA LEU A 16 0.789 5.286 1.438 1.00 0.00 C ATOM 201 C LEU A 16 1.763 6.389 1.018 1.00 0.00 C ATOM 202 O LEU A 16 1.420 7.570 1.049 1.00 0.00 O ATOM 203 CB LEU A 16 1.104 4.677 2.805 1.00 0.00 C ATOM 204 CG LEU A 16 1.103 5.646 3.988 1.00 0.00 C ATOM 205 CD1 LEU A 16 -0.267 6.309 4.153 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.559 4.948 5.271 1.00 0.00 C ATOM 0 H LEU A 16 1.102 3.343 0.720 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.193 5.747 1.539 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.378 3.889 3.006 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.083 4.201 2.752 1.00 0.00 H new ATOM 0 HG LEU A 16 1.822 6.438 3.780 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.240 6.993 5.001 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.515 6.863 3.248 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.023 5.543 4.328 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.549 5.660 6.096 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.884 4.123 5.496 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.570 4.563 5.136 1.00 0.00 H new ATOM 217 N LEU A 17 2.959 5.965 0.636 1.00 0.00 N ATOM 218 CA LEU A 17 3.984 6.903 0.210 1.00 0.00 C ATOM 219 C LEU A 17 3.449 7.748 -0.947 1.00 0.00 C ATOM 220 O LEU A 17 3.857 8.895 -1.124 1.00 0.00 O ATOM 221 CB LEU A 17 5.284 6.164 -0.117 1.00 0.00 C ATOM 222 CG LEU A 17 5.941 6.523 -1.451 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.505 7.945 -1.420 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.005 5.491 -1.833 1.00 0.00 C ATOM 0 H LEU A 17 3.241 4.985 0.613 1.00 0.00 H new ATOM 0 HA LEU A 17 4.230 7.591 1.019 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.000 6.358 0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.082 5.093 -0.111 1.00 0.00 H new ATOM 0 HG LEU A 17 5.176 6.498 -2.227 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.966 8.174 -2.381 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.698 8.652 -1.227 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.253 8.023 -0.631 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.457 5.769 -2.785 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.775 5.459 -1.062 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.542 4.508 -1.925 1.00 0.00 H new ATOM 235 N ALA A 18 2.542 7.148 -1.705 1.00 0.00 N ATOM 236 CA ALA A 18 1.946 7.831 -2.841 1.00 0.00 C ATOM 237 C ALA A 18 0.968 8.894 -2.336 1.00 0.00 C ATOM 238 O ALA A 18 0.894 9.989 -2.890 1.00 0.00 O ATOM 239 CB ALA A 18 1.274 6.807 -3.758 1.00 0.00 C ATOM 0 H ALA A 18 2.206 6.197 -1.555 1.00 0.00 H new ATOM 0 HA ALA A 18 2.711 8.340 -3.427 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.827 7.320 -4.610 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.018 6.093 -4.113 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.498 6.278 -3.205 1.00 0.00 H new ATOM 245 N MET A 19 0.240 8.531 -1.289 1.00 0.00 N ATOM 246 CA MET A 19 -0.731 9.440 -0.702 1.00 0.00 C ATOM 247 C MET A 19 -0.052 10.434 0.242 1.00 0.00 C ATOM 248 O MET A 19 -0.714 11.285 0.832 1.00 0.00 O ATOM 249 CB MET A 19 -1.780 8.637 0.069 1.00 0.00 C ATOM 250 CG MET A 19 -3.163 8.785 -0.567 1.00 0.00 C ATOM 251 SD MET A 19 -4.420 8.794 0.700 1.00 0.00 S ATOM 252 CE MET A 19 -5.840 9.264 -0.276 1.00 0.00 C ATOM 0 H MET A 19 0.303 7.621 -0.833 1.00 0.00 H new ATOM 0 HA MET A 19 -1.208 10.001 -1.506 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.496 7.585 0.088 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.814 8.977 1.104 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.210 9.709 -1.144 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.342 7.965 -1.263 1.00 0.00 H new ATOM 0 HE1 MET A 19 -6.720 9.317 0.365 1.00 0.00 H new ATOM 0 HE2 MET A 19 -5.662 10.239 -0.731 1.00 0.00 H new ATOM 0 HE3 MET A 19 -6.005 8.523 -1.058 1.00 0.00 H new