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 2.260 -11.667 0.841 1.00 0.00 N ATOM 57 CA GLY A 5 2.493 -10.542 1.731 1.00 0.00 C ATOM 58 C GLY A 5 3.583 -9.623 1.177 1.00 0.00 C ATOM 59 O GLY A 5 3.461 -8.400 1.242 1.00 0.00 O ATOM 0 HA2 GLY A 5 1.569 -9.979 1.861 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.785 -10.907 2.716 1.00 0.00 H new ATOM 63 N GLU A 6 4.624 -10.245 0.644 1.00 0.00 N ATOM 64 CA GLU A 6 5.736 -9.498 0.080 1.00 0.00 C ATOM 65 C GLU A 6 5.225 -8.472 -0.933 1.00 0.00 C ATOM 66 O GLU A 6 5.916 -7.503 -1.243 1.00 0.00 O ATOM 67 CB GLU A 6 6.760 -10.437 -0.559 1.00 0.00 C ATOM 68 CG GLU A 6 7.798 -10.896 0.467 1.00 0.00 C ATOM 69 CD GLU A 6 8.767 -9.763 0.812 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.623 -9.123 1.863 1.00 0.00 O ATOM 71 OE2 GLU A 6 9.697 -9.558 -0.059 1.00 0.00 O ATOM 0 H GLU A 6 4.721 -11.259 0.591 1.00 0.00 H new ATOM 0 HA GLU A 6 6.237 -8.964 0.888 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.251 -11.304 -0.979 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.259 -9.929 -1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.294 -11.237 1.372 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.353 -11.747 0.072 1.00 0.00 H new ATOM 77 N MET A 7 4.018 -8.721 -1.423 1.00 0.00 N ATOM 78 CA MET A 7 3.407 -7.831 -2.394 1.00 0.00 C ATOM 79 C MET A 7 2.504 -6.804 -1.707 1.00 0.00 C ATOM 80 O MET A 7 2.914 -5.667 -1.478 1.00 0.00 O ATOM 81 CB MET A 7 2.583 -8.650 -3.389 1.00 0.00 C ATOM 82 CG MET A 7 3.482 -9.304 -4.439 1.00 0.00 C ATOM 83 SD MET A 7 3.012 -8.760 -6.073 1.00 0.00 S ATOM 84 CE MET A 7 1.561 -9.767 -6.329 1.00 0.00 C ATOM 0 H MET A 7 3.448 -9.527 -1.165 1.00 0.00 H new ATOM 0 HA MET A 7 4.200 -7.296 -2.917 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.022 -9.418 -2.857 1.00 0.00 H new ATOM 0 HB3 MET A 7 1.854 -8.005 -3.880 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.524 -9.048 -4.248 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.403 -10.389 -4.372 1.00 0.00 H new ATOM 0 HE1 MET A 7 1.138 -9.552 -7.310 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.835 -10.821 -6.275 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.823 -9.544 -5.559 1.00 0.00 H new ATOM 92 N ALA A 8 1.293 -7.242 -1.396 1.00 0.00 N ATOM 93 CA ALA A 8 0.330 -6.376 -0.739 1.00 0.00 C ATOM 94 C ALA A 8 0.986 -5.718 0.476 1.00 0.00 C ATOM 95 O ALA A 8 0.549 -4.661 0.925 1.00 0.00 O ATOM 96 CB ALA A 8 -0.913 -7.186 -0.364 1.00 0.00 C ATOM 0 H ALA A 8 0.957 -8.186 -1.587 1.00 0.00 H new ATOM 0 HA ALA A 8 0.010 -5.580 -1.411 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.636 -6.536 0.129 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.359 -7.606 -1.265 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.631 -7.993 0.312 1.00 0.00 H new ATOM 102 N GLY A 9 2.026 -6.372 0.972 1.00 0.00 N ATOM 103 CA GLY A 9 2.749 -5.865 2.126 1.00 0.00 C ATOM 104 C GLY A 9 3.702 -4.738 1.724 1.00 0.00 C ATOM 105 O GLY A 9 3.945 -3.817 2.504 1.00 0.00 O ATOM 0 H GLY A 9 2.385 -7.249 0.596 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.042 -5.500 2.871 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.312 -6.674 2.591 1.00 0.00 H new ATOM 109 N ALA A 10 4.218 -4.847 0.509 1.00 0.00 N ATOM 110 CA ALA A 10 5.139 -3.850 -0.006 1.00 0.00 C ATOM 111 C ALA A 10 4.354 -2.779 -0.765 1.00 0.00 C ATOM 112 O ALA A 10 4.839 -1.664 -0.956 1.00 0.00 O ATOM 113 CB ALA A 10 6.193 -4.531 -0.881 1.00 0.00 C ATOM 0 H ALA A 10 4.015 -5.612 -0.134 1.00 0.00 H new ATOM 0 HA ALA A 10 5.664 -3.356 0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.884 -3.782 -1.267 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.743 -5.260 -0.287 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.703 -5.037 -1.713 1.00 0.00 H new ATOM 119 N PHE A 11 3.153 -3.154 -1.181 1.00 0.00 N ATOM 120 CA PHE A 11 2.296 -2.240 -1.915 1.00 0.00 C ATOM 121 C PHE A 11 1.634 -1.233 -0.974 1.00 0.00 C ATOM 122 O PHE A 11 1.507 -0.056 -1.308 1.00 0.00 O ATOM 123 CB PHE A 11 1.208 -3.086 -2.583 1.00 0.00 C ATOM 124 CG PHE A 11 1.674 -3.812 -3.847 1.00 0.00 C ATOM 125 CD1 PHE A 11 2.463 -3.168 -4.748 1.00 0.00 C ATOM 126 CD2 PHE A 11 1.297 -5.100 -4.069 1.00 0.00 C ATOM 127 CE1 PHE A 11 2.895 -3.842 -5.922 1.00 0.00 C ATOM 128 CE2 PHE A 11 1.729 -5.773 -5.243 1.00 0.00 C ATOM 129 CZ PHE A 11 2.519 -5.130 -6.145 1.00 0.00 C ATOM 0 H PHE A 11 2.754 -4.079 -1.023 1.00 0.00 H new ATOM 0 HA PHE A 11 2.885 -1.683 -2.644 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.843 -3.822 -1.867 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.365 -2.442 -2.836 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.761 -2.145 -4.571 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.670 -5.611 -3.353 1.00 0.00 H new ATOM 0 HE1 PHE A 11 3.522 -3.331 -6.638 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.430 -6.796 -5.420 1.00 0.00 H new ATOM 0 HZ PHE A 11 2.847 -5.642 -7.037 1.00 0.00 H new ATOM 138 N VAL A 12 1.229 -1.731 0.186 1.00 0.00 N ATOM 139 CA VAL A 12 0.584 -0.888 1.178 1.00 0.00 C ATOM 140 C VAL A 12 1.362 0.421 1.313 1.00 0.00 C ATOM 141 O VAL A 12 0.769 1.487 1.467 1.00 0.00 O ATOM 142 CB VAL A 12 0.453 -1.645 2.502 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.831 -2.476 2.533 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.681 -2.522 2.755 1.00 0.00 C ATOM 0 H VAL A 12 1.335 -2.708 0.460 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.428 -0.633 0.863 1.00 0.00 H new ATOM 0 HB VAL A 12 0.395 -0.910 3.305 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.900 -3.004 3.484 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.693 -1.818 2.420 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.816 -3.199 1.717 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.563 -3.049 3.702 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.784 -3.246 1.947 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.573 -1.896 2.797 1.00 0.00 H new ATOM 154 N ALA A 13 2.680 0.299 1.250 1.00 0.00 N ATOM 155 CA ALA A 13 3.546 1.460 1.363 1.00 0.00 C ATOM 156 C ALA A 13 3.500 2.255 0.056 1.00 0.00 C ATOM 157 O ALA A 13 3.288 3.466 0.070 1.00 0.00 O ATOM 158 CB ALA A 13 4.964 1.007 1.719 1.00 0.00 C ATOM 0 H ALA A 13 3.169 -0.587 1.122 1.00 0.00 H new ATOM 0 HA ALA A 13 3.203 2.118 2.162 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.614 1.878 1.804 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.948 0.473 2.669 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.342 0.347 0.938 1.00 0.00 H new ATOM 164 N VAL A 14 3.702 1.540 -1.041 1.00 0.00 N ATOM 165 CA VAL A 14 3.686 2.163 -2.354 1.00 0.00 C ATOM 166 C VAL A 14 2.401 2.982 -2.509 1.00 0.00 C ATOM 167 O VAL A 14 2.333 3.884 -3.343 1.00 0.00 O ATOM 168 CB VAL A 14 3.852 1.100 -3.441 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.689 1.710 -4.834 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.199 0.387 -3.308 1.00 0.00 C ATOM 0 H VAL A 14 3.878 0.535 -1.048 1.00 0.00 H new ATOM 0 HA VAL A 14 4.525 2.850 -2.461 1.00 0.00 H new ATOM 0 HB VAL A 14 3.065 0.358 -3.307 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.812 0.933 -5.588 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.696 2.150 -4.925 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.443 2.483 -4.983 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.292 -0.364 -4.093 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.006 1.113 -3.403 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.260 -0.097 -2.333 1.00 0.00 H new ATOM 180 N PHE A 15 1.416 2.636 -1.694 1.00 0.00 N ATOM 181 CA PHE A 15 0.138 3.328 -1.730 1.00 0.00 C ATOM 182 C PHE A 15 0.146 4.544 -0.803 1.00 0.00 C ATOM 183 O PHE A 15 -0.212 5.646 -1.214 1.00 0.00 O ATOM 184 CB PHE A 15 -0.920 2.336 -1.243 1.00 0.00 C ATOM 185 CG PHE A 15 -2.189 2.997 -0.701 1.00 0.00 C ATOM 186 CD1 PHE A 15 -3.143 3.445 -1.560 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.364 3.136 0.641 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.321 4.058 -1.057 1.00 0.00 C ATOM 189 CE2 PHE A 15 -3.542 3.749 1.144 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.495 4.198 0.284 1.00 0.00 C ATOM 0 H PHE A 15 1.476 1.886 -1.005 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.067 3.679 -2.741 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.190 1.675 -2.067 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.486 1.711 -0.462 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.005 3.335 -2.625 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.607 2.780 1.324 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.079 4.413 -1.740 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.681 3.859 2.209 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.390 4.666 0.666 1.00 0.00 H new ATOM 199 N LEU A 16 0.558 4.303 0.434 1.00 0.00 N ATOM 200 CA LEU A 16 0.616 5.365 1.423 1.00 0.00 C ATOM 201 C LEU A 16 1.641 6.411 0.982 1.00 0.00 C ATOM 202 O LEU A 16 1.342 7.604 0.956 1.00 0.00 O ATOM 203 CB LEU A 16 0.888 4.786 2.814 1.00 0.00 C ATOM 204 CG LEU A 16 0.896 5.791 3.968 1.00 0.00 C ATOM 205 CD1 LEU A 16 -0.457 6.495 4.091 1.00 0.00 C ATOM 206 CD2 LEU A 16 1.313 5.118 5.278 1.00 0.00 C ATOM 0 H LEU A 16 0.855 3.388 0.773 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.346 5.872 1.495 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.134 4.027 3.024 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.853 4.279 2.793 1.00 0.00 H new ATOM 0 HG LEU A 16 1.639 6.558 3.749 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.424 7.204 4.918 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.676 7.028 3.165 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.236 5.756 4.277 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.311 5.854 6.082 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.611 4.318 5.516 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.315 4.702 5.170 1.00 0.00 H new ATOM 217 N LEU A 17 2.827 5.927 0.645 1.00 0.00 N ATOM 218 CA LEU A 17 3.897 6.806 0.206 1.00 0.00 C ATOM 219 C LEU A 17 3.405 7.653 -0.970 1.00 0.00 C ATOM 220 O LEU A 17 3.859 8.781 -1.161 1.00 0.00 O ATOM 221 CB LEU A 17 5.160 6.000 -0.103 1.00 0.00 C ATOM 222 CG LEU A 17 5.821 6.281 -1.454 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.491 7.657 -1.461 1.00 0.00 C ATOM 224 CD2 LEU A 17 6.799 5.166 -1.828 1.00 0.00 C ATOM 0 H LEU A 17 3.071 4.937 0.667 1.00 0.00 H new ATOM 0 HA LEU A 17 4.174 7.496 1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.890 6.191 0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.911 4.940 -0.056 1.00 0.00 H new ATOM 0 HG LEU A 17 5.044 6.297 -2.218 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.953 7.832 -2.433 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.743 8.427 -1.271 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.255 7.694 -0.684 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.255 5.390 -2.792 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.576 5.093 -1.067 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.264 4.219 -1.891 1.00 0.00 H new ATOM 235 N ALA A 18 2.482 7.077 -1.727 1.00 0.00 N ATOM 236 CA ALA A 18 1.923 7.766 -2.879 1.00 0.00 C ATOM 237 C ALA A 18 0.982 8.871 -2.400 1.00 0.00 C ATOM 238 O ALA A 18 1.073 10.010 -2.854 1.00 0.00 O ATOM 239 CB ALA A 18 1.222 6.753 -3.787 1.00 0.00 C ATOM 0 H ALA A 18 2.107 6.142 -1.566 1.00 0.00 H new ATOM 0 HA ALA A 18 2.711 8.238 -3.465 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.802 7.268 -4.651 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.942 6.007 -4.124 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.422 6.261 -3.234 1.00 0.00 H new ATOM 245 N MET A 19 0.096 8.495 -1.488 1.00 0.00 N ATOM 246 CA MET A 19 -0.863 9.441 -0.943 1.00 0.00 C ATOM 247 C MET A 19 -0.182 10.423 0.014 1.00 0.00 C ATOM 248 O MET A 19 -0.826 11.327 0.544 1.00 0.00 O ATOM 249 CB MET A 19 -1.961 8.681 -0.197 1.00 0.00 C ATOM 250 CG MET A 19 -3.309 8.827 -0.907 1.00 0.00 C ATOM 251 SD MET A 19 -4.188 10.241 -0.264 1.00 0.00 S ATOM 252 CE MET A 19 -4.281 11.244 -1.738 1.00 0.00 C ATOM 0 H MET A 19 0.023 7.549 -1.113 1.00 0.00 H new ATOM 0 HA MET A 19 -1.296 10.007 -1.768 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.695 7.626 -0.127 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.040 9.058 0.823 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.154 8.942 -1.980 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.903 7.924 -0.766 1.00 0.00 H new ATOM 0 HE1 MET A 19 -4.804 12.173 -1.513 1.00 0.00 H new ATOM 0 HE2 MET A 19 -3.274 11.470 -2.088 1.00 0.00 H new ATOM 0 HE3 MET A 19 -4.822 10.702 -2.514 1.00 0.00 H new