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 2.231 -11.588 0.392 1.00 0.00 N ATOM 57 CA GLY A 5 2.490 -10.549 1.374 1.00 0.00 C ATOM 58 C GLY A 5 3.574 -9.588 0.881 1.00 0.00 C ATOM 59 O GLY A 5 3.450 -8.374 1.035 1.00 0.00 O ATOM 0 HA2 GLY A 5 1.572 -9.996 1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.801 -11.002 2.315 1.00 0.00 H new ATOM 63 N GLU A 6 4.614 -10.168 0.300 1.00 0.00 N ATOM 64 CA GLU A 6 5.720 -9.378 -0.215 1.00 0.00 C ATOM 65 C GLU A 6 5.203 -8.305 -1.176 1.00 0.00 C ATOM 66 O GLU A 6 5.891 -7.320 -1.441 1.00 0.00 O ATOM 67 CB GLU A 6 6.760 -10.270 -0.897 1.00 0.00 C ATOM 68 CG GLU A 6 8.127 -10.128 -0.226 1.00 0.00 C ATOM 69 CD GLU A 6 8.753 -8.768 -0.540 1.00 0.00 C ATOM 70 OE1 GLU A 6 8.961 -8.437 -1.717 1.00 0.00 O ATOM 71 OE2 GLU A 6 9.026 -8.042 0.490 1.00 0.00 O ATOM 0 H GLU A 6 4.714 -11.175 0.174 1.00 0.00 H new ATOM 0 HA GLU A 6 6.209 -8.882 0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.436 -11.310 -0.855 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.839 -10.003 -1.951 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.020 -10.243 0.853 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.788 -10.924 -0.568 1.00 0.00 H new ATOM 77 N MET A 7 3.996 -8.532 -1.672 1.00 0.00 N ATOM 78 CA MET A 7 3.378 -7.597 -2.597 1.00 0.00 C ATOM 79 C MET A 7 2.471 -6.611 -1.858 1.00 0.00 C ATOM 80 O MET A 7 2.822 -5.444 -1.693 1.00 0.00 O ATOM 81 CB MET A 7 2.557 -8.369 -3.631 1.00 0.00 C ATOM 82 CG MET A 7 3.408 -8.725 -4.853 1.00 0.00 C ATOM 83 SD MET A 7 2.418 -8.628 -6.334 1.00 0.00 S ATOM 84 CE MET A 7 3.570 -7.805 -7.423 1.00 0.00 C ATOM 0 H MET A 7 3.429 -9.350 -1.451 1.00 0.00 H new ATOM 0 HA MET A 7 4.167 -7.033 -3.094 1.00 0.00 H new ATOM 0 HB2 MET A 7 2.162 -9.280 -3.181 1.00 0.00 H new ATOM 0 HB3 MET A 7 1.701 -7.770 -3.942 1.00 0.00 H new ATOM 0 HG2 MET A 7 4.256 -8.044 -4.927 1.00 0.00 H new ATOM 0 HG3 MET A 7 3.815 -9.730 -4.743 1.00 0.00 H new ATOM 0 HE1 MET A 7 3.109 -7.664 -8.401 1.00 0.00 H new ATOM 0 HE2 MET A 7 3.837 -6.835 -7.004 1.00 0.00 H new ATOM 0 HE3 MET A 7 4.468 -8.413 -7.530 1.00 0.00 H new ATOM 92 N ALA A 8 1.323 -7.118 -1.432 1.00 0.00 N ATOM 93 CA ALA A 8 0.364 -6.296 -0.715 1.00 0.00 C ATOM 94 C ALA A 8 1.064 -5.611 0.461 1.00 0.00 C ATOM 95 O ALA A 8 0.658 -4.530 0.886 1.00 0.00 O ATOM 96 CB ALA A 8 -0.816 -7.162 -0.267 1.00 0.00 C ATOM 0 H ALA A 8 1.036 -8.087 -1.570 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.032 -5.514 -1.363 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.536 -6.546 0.271 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.297 -7.602 -1.141 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.457 -7.956 0.388 1.00 0.00 H new ATOM 102 N GLY A 9 2.103 -6.268 0.954 1.00 0.00 N ATOM 103 CA GLY A 9 2.864 -5.737 2.072 1.00 0.00 C ATOM 104 C GLY A 9 3.743 -4.566 1.630 1.00 0.00 C ATOM 105 O GLY A 9 4.012 -3.657 2.414 1.00 0.00 O ATOM 0 H GLY A 9 2.436 -7.164 0.599 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.183 -5.409 2.857 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.487 -6.523 2.499 1.00 0.00 H new ATOM 109 N ALA A 10 4.166 -4.625 0.376 1.00 0.00 N ATOM 110 CA ALA A 10 5.009 -3.581 -0.179 1.00 0.00 C ATOM 111 C ALA A 10 4.128 -2.498 -0.804 1.00 0.00 C ATOM 112 O ALA A 10 4.573 -1.370 -1.007 1.00 0.00 O ATOM 113 CB ALA A 10 5.983 -4.194 -1.190 1.00 0.00 C ATOM 0 H ALA A 10 3.940 -5.380 -0.271 1.00 0.00 H new ATOM 0 HA ALA A 10 5.604 -3.112 0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.616 -3.410 -1.607 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.606 -4.936 -0.691 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.421 -4.672 -1.993 1.00 0.00 H new ATOM 119 N PHE A 11 2.892 -2.879 -1.091 1.00 0.00 N ATOM 120 CA PHE A 11 1.943 -1.954 -1.689 1.00 0.00 C ATOM 121 C PHE A 11 1.429 -0.952 -0.653 1.00 0.00 C ATOM 122 O PHE A 11 1.384 0.249 -0.915 1.00 0.00 O ATOM 123 CB PHE A 11 0.768 -2.788 -2.203 1.00 0.00 C ATOM 124 CG PHE A 11 -0.552 -2.018 -2.287 1.00 0.00 C ATOM 125 CD1 PHE A 11 -0.654 -0.931 -3.097 1.00 0.00 C ATOM 126 CD2 PHE A 11 -1.622 -2.421 -1.551 1.00 0.00 C ATOM 127 CE1 PHE A 11 -1.878 -0.216 -3.176 1.00 0.00 C ATOM 128 CE2 PHE A 11 -2.847 -1.707 -1.630 1.00 0.00 C ATOM 129 CZ PHE A 11 -2.950 -0.619 -2.440 1.00 0.00 C ATOM 0 H PHE A 11 2.525 -3.815 -0.921 1.00 0.00 H new ATOM 0 HA PHE A 11 2.424 -1.393 -2.490 1.00 0.00 H new ATOM 0 HB2 PHE A 11 1.015 -3.174 -3.192 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.633 -3.649 -1.549 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.197 -0.611 -3.681 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.540 -3.284 -0.907 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.959 0.647 -3.820 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -3.697 -2.028 -1.047 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.881 -0.075 -2.499 1.00 0.00 H new ATOM 138 N VAL A 12 1.053 -1.482 0.501 1.00 0.00 N ATOM 139 CA VAL A 12 0.543 -0.650 1.577 1.00 0.00 C ATOM 140 C VAL A 12 1.375 0.631 1.662 1.00 0.00 C ATOM 141 O VAL A 12 0.836 1.710 1.904 1.00 0.00 O ATOM 142 CB VAL A 12 0.526 -1.440 2.887 1.00 0.00 C ATOM 143 CG1 VAL A 12 -0.803 -2.177 3.066 1.00 0.00 C ATOM 144 CG2 VAL A 12 1.705 -2.413 2.956 1.00 0.00 C ATOM 0 H VAL A 12 1.091 -2.479 0.715 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.488 -0.356 1.377 1.00 0.00 H new ATOM 0 HB VAL A 12 0.629 -0.730 3.707 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.788 -2.731 4.005 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.620 -1.455 3.083 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -0.949 -2.871 2.238 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.669 -2.962 3.897 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.647 -3.115 2.124 1.00 0.00 H new ATOM 0 HG23 VAL A 12 2.640 -1.856 2.896 1.00 0.00 H new ATOM 154 N ALA A 13 2.674 0.469 1.459 1.00 0.00 N ATOM 155 CA ALA A 13 3.585 1.601 1.510 1.00 0.00 C ATOM 156 C ALA A 13 3.512 2.369 0.190 1.00 0.00 C ATOM 157 O ALA A 13 3.328 3.585 0.184 1.00 0.00 O ATOM 158 CB ALA A 13 4.999 1.103 1.818 1.00 0.00 C ATOM 0 H ALA A 13 3.117 -0.428 1.259 1.00 0.00 H new ATOM 0 HA ALA A 13 3.300 2.288 2.306 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.683 1.951 1.856 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.003 0.590 2.780 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.320 0.413 1.037 1.00 0.00 H new ATOM 164 N VAL A 14 3.661 1.627 -0.899 1.00 0.00 N ATOM 165 CA VAL A 14 3.614 2.224 -2.223 1.00 0.00 C ATOM 166 C VAL A 14 2.308 3.007 -2.379 1.00 0.00 C ATOM 167 O VAL A 14 2.195 3.864 -3.253 1.00 0.00 O ATOM 168 CB VAL A 14 3.794 1.143 -3.291 1.00 0.00 C ATOM 169 CG1 VAL A 14 3.585 1.718 -4.693 1.00 0.00 C ATOM 170 CG2 VAL A 14 5.166 0.477 -3.169 1.00 0.00 C ATOM 0 H VAL A 14 3.814 0.619 -0.891 1.00 0.00 H new ATOM 0 HA VAL A 14 4.434 2.930 -2.353 1.00 0.00 H new ATOM 0 HB VAL A 14 3.035 0.378 -3.127 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.719 0.929 -5.433 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.577 2.124 -4.773 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.311 2.511 -4.873 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.269 -0.287 -3.939 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.947 1.227 -3.295 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.261 0.016 -2.186 1.00 0.00 H new ATOM 180 N PHE A 15 1.355 2.683 -1.517 1.00 0.00 N ATOM 181 CA PHE A 15 0.062 3.345 -1.548 1.00 0.00 C ATOM 182 C PHE A 15 0.037 4.545 -0.599 1.00 0.00 C ATOM 183 O PHE A 15 -0.529 5.588 -0.926 1.00 0.00 O ATOM 184 CB PHE A 15 -0.976 2.321 -1.084 1.00 0.00 C ATOM 185 CG PHE A 15 -2.362 2.915 -0.822 1.00 0.00 C ATOM 186 CD1 PHE A 15 -3.196 3.179 -1.864 1.00 0.00 C ATOM 187 CD2 PHE A 15 -2.760 3.177 0.451 1.00 0.00 C ATOM 188 CE1 PHE A 15 -4.482 3.730 -1.622 1.00 0.00 C ATOM 189 CE2 PHE A 15 -4.046 3.727 0.693 1.00 0.00 C ATOM 190 CZ PHE A 15 -4.880 3.993 -0.348 1.00 0.00 C ATOM 0 H PHE A 15 1.453 1.971 -0.793 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.146 3.708 -2.555 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.064 1.540 -1.839 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.618 1.844 -0.172 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.880 2.969 -2.875 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.098 2.967 1.278 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.144 3.940 -2.449 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.362 3.934 1.705 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.858 4.413 -0.163 1.00 0.00 H new ATOM 199 N LEU A 16 0.659 4.359 0.556 1.00 0.00 N ATOM 200 CA LEU A 16 0.714 5.413 1.554 1.00 0.00 C ATOM 201 C LEU A 16 1.725 6.474 1.112 1.00 0.00 C ATOM 202 O LEU A 16 1.439 7.669 1.167 1.00 0.00 O ATOM 203 CB LEU A 16 1.004 4.827 2.937 1.00 0.00 C ATOM 204 CG LEU A 16 1.913 5.660 3.842 1.00 0.00 C ATOM 205 CD1 LEU A 16 1.172 6.884 4.386 1.00 0.00 C ATOM 206 CD2 LEU A 16 2.505 4.804 4.964 1.00 0.00 C ATOM 0 H LEU A 16 1.129 3.494 0.823 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.253 5.908 1.639 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.055 4.674 3.451 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.457 3.845 2.805 1.00 0.00 H new ATOM 0 HG LEU A 16 2.747 6.027 3.243 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.841 7.459 5.026 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.840 7.507 3.556 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.307 6.559 4.964 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.147 5.421 5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.699 4.387 5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.091 3.993 4.532 1.00 0.00 H new ATOM 217 N LEU A 17 2.885 5.999 0.684 1.00 0.00 N ATOM 218 CA LEU A 17 3.939 6.892 0.233 1.00 0.00 C ATOM 219 C LEU A 17 3.421 7.737 -0.932 1.00 0.00 C ATOM 220 O LEU A 17 3.877 8.860 -1.139 1.00 0.00 O ATOM 221 CB LEU A 17 5.206 6.101 -0.097 1.00 0.00 C ATOM 222 CG LEU A 17 5.881 6.439 -1.428 1.00 0.00 C ATOM 223 CD1 LEU A 17 6.276 7.915 -1.482 1.00 0.00 C ATOM 224 CD2 LEU A 17 7.073 5.516 -1.689 1.00 0.00 C ATOM 0 H LEU A 17 3.119 5.007 0.640 1.00 0.00 H new ATOM 0 HA LEU A 17 4.220 7.582 1.028 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.928 6.259 0.704 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.958 5.040 -0.098 1.00 0.00 H new ATOM 0 HG LEU A 17 5.162 6.269 -2.229 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.754 8.129 -2.438 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.385 8.534 -1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.971 8.136 -0.672 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.534 5.778 -2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.804 5.630 -0.888 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.731 4.482 -1.724 1.00 0.00 H new ATOM 235 N ALA A 18 2.477 7.164 -1.663 1.00 0.00 N ATOM 236 CA ALA A 18 1.892 7.852 -2.802 1.00 0.00 C ATOM 237 C ALA A 18 0.922 8.925 -2.303 1.00 0.00 C ATOM 238 O ALA A 18 0.856 10.017 -2.865 1.00 0.00 O ATOM 239 CB ALA A 18 1.212 6.833 -3.719 1.00 0.00 C ATOM 0 H ALA A 18 2.102 6.231 -1.489 1.00 0.00 H new ATOM 0 HA ALA A 18 2.665 8.353 -3.386 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.773 7.348 -4.573 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.949 6.111 -4.070 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.429 6.313 -3.167 1.00 0.00 H new ATOM 245 N MET A 19 0.194 8.577 -1.252 1.00 0.00 N ATOM 246 CA MET A 19 -0.768 9.495 -0.669 1.00 0.00 C ATOM 247 C MET A 19 -0.095 10.430 0.338 1.00 0.00 C ATOM 248 O MET A 19 -0.751 11.281 0.936 1.00 0.00 O ATOM 249 CB MET A 19 -1.874 8.702 0.029 1.00 0.00 C ATOM 250 CG MET A 19 -3.225 8.925 -0.656 1.00 0.00 C ATOM 251 SD MET A 19 -4.078 10.295 0.108 1.00 0.00 S ATOM 252 CE MET A 19 -5.723 9.611 0.217 1.00 0.00 C ATOM 0 H MET A 19 0.252 7.670 -0.789 1.00 0.00 H new ATOM 0 HA MET A 19 -1.194 10.101 -1.469 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.628 7.640 0.018 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.938 9.003 1.075 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.075 9.125 -1.717 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.832 8.022 -0.584 1.00 0.00 H new ATOM 0 HE1 MET A 19 -6.391 10.341 0.675 1.00 0.00 H new ATOM 0 HE2 MET A 19 -6.082 9.367 -0.783 1.00 0.00 H new ATOM 0 HE3 MET A 19 -5.702 8.707 0.826 1.00 0.00 H new