USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 118 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 -5.450 -0.786 -0.293 1.00 0.00 N ATOM 72 CA LEU A 4 -4.355 -0.240 -1.038 1.00 0.00 C ATOM 73 C LEU A 4 -3.394 0.425 -0.076 1.00 0.00 C ATOM 74 O LEU A 4 -2.198 0.488 -0.336 1.00 0.00 O ATOM 75 CB LEU A 4 -4.827 0.748 -2.060 1.00 0.00 C ATOM 76 CG LEU A 4 -4.823 0.255 -3.507 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.552 1.240 -4.409 1.00 0.00 C ATOM 78 CD2 LEU A 4 -3.398 0.033 -3.993 1.00 0.00 C ATOM 0 HA LEU A 4 -3.854 -1.048 -1.571 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.841 1.054 -1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.200 1.637 -1.996 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.349 -0.699 -3.547 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.539 0.872 -5.435 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.584 1.345 -4.074 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.056 2.210 -4.365 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.416 -0.318 -5.025 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.845 0.970 -3.938 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.911 -0.713 -3.365 1.00 0.00 H new ATOM 90 N PHE A 5 -3.909 0.862 1.082 1.00 0.00 N ATOM 91 CA PHE A 5 -3.046 1.451 2.090 1.00 0.00 C ATOM 92 C PHE A 5 -2.087 0.379 2.528 1.00 0.00 C ATOM 93 O PHE A 5 -0.973 0.638 2.981 1.00 0.00 O ATOM 94 CB PHE A 5 -3.855 1.956 3.276 1.00 0.00 C ATOM 95 CG PHE A 5 -3.012 2.318 4.472 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.757 1.388 5.465 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.458 3.584 4.587 1.00 0.00 C ATOM 98 CE1 PHE A 5 -1.965 1.710 6.551 1.00 0.00 C ATOM 99 CE2 PHE A 5 -1.667 3.915 5.673 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.420 2.976 6.657 1.00 0.00 C ATOM 0 H PHE A 5 -4.897 0.817 1.332 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.514 2.309 1.680 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.428 2.831 2.968 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.574 1.190 3.567 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.182 0.398 5.390 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.646 4.320 3.820 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.772 0.973 7.316 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.243 4.905 5.752 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.803 3.231 7.506 1.00 0.00 H new ATOM 110 N LYS A 6 -2.545 -0.841 2.320 1.00 0.00 N ATOM 111 CA LYS A 6 -1.777 -2.004 2.618 1.00 0.00 C ATOM 112 C LYS A 6 -0.862 -2.275 1.433 1.00 0.00 C ATOM 113 O LYS A 6 0.238 -2.806 1.587 1.00 0.00 O ATOM 114 CB LYS A 6 -2.697 -3.185 2.933 1.00 0.00 C ATOM 115 CG LYS A 6 -3.337 -3.825 1.716 1.00 0.00 C ATOM 116 CD LYS A 6 -3.435 -5.335 1.867 1.00 0.00 C ATOM 117 CE LYS A 6 -3.002 -6.058 0.600 1.00 0.00 C ATOM 118 NZ LYS A 6 -2.116 -7.220 0.898 1.00 0.00 N ATOM 0 H LYS A 6 -3.469 -1.039 1.936 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.165 -1.852 3.507 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.124 -3.943 3.468 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.484 -2.846 3.606 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.333 -3.408 1.566 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.753 -3.584 0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.812 -5.658 2.701 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.461 -5.610 2.110 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.884 -6.403 0.060 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.479 -5.361 -0.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.843 -7.686 0.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.263 -6.888 1.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.624 -7.898 1.502 1.00 0.00 H new ATOM 132 N LYS A 7 -1.310 -1.845 0.246 1.00 0.00 N ATOM 133 CA LYS A 7 -0.510 -1.983 -0.952 1.00 0.00 C ATOM 134 C LYS A 7 0.444 -0.815 -1.050 1.00 0.00 C ATOM 135 O LYS A 7 1.398 -0.835 -1.826 1.00 0.00 O ATOM 136 CB LYS A 7 -1.402 -2.071 -2.191 1.00 0.00 C ATOM 137 CG LYS A 7 -0.633 -2.140 -3.501 1.00 0.00 C ATOM 138 CD LYS A 7 0.129 -3.449 -3.636 1.00 0.00 C ATOM 139 CE LYS A 7 1.610 -3.208 -3.885 1.00 0.00 C ATOM 140 NZ LYS A 7 1.903 -3.008 -5.332 1.00 0.00 N ATOM 0 H LYS A 7 -2.218 -1.403 0.102 1.00 0.00 H new ATOM 0 HA LYS A 7 0.066 -2.907 -0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.037 -2.953 -2.107 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.062 -1.204 -2.214 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.326 -2.034 -4.336 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.065 -1.305 -3.558 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.003 -4.040 -2.729 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.289 -4.032 -4.457 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.935 -2.332 -3.324 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.184 -4.056 -3.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.922 -2.847 -5.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.616 -3.854 -5.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.375 -2.183 -5.682 1.00 0.00 H new ATOM 154 N ILE A 8 0.202 0.196 -0.229 1.00 0.00 N ATOM 155 CA ILE A 8 1.063 1.352 -0.219 1.00 0.00 C ATOM 156 C ILE A 8 2.119 1.217 0.865 1.00 0.00 C ATOM 157 O ILE A 8 3.233 1.728 0.740 1.00 0.00 O ATOM 158 CB ILE A 8 0.264 2.665 -0.039 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.400 3.065 -1.358 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.163 3.783 0.468 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.679 3.861 -1.183 1.00 0.00 C ATOM 0 H ILE A 8 -0.576 0.233 0.429 1.00 0.00 H new ATOM 0 HA ILE A 8 1.557 1.402 -1.189 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.513 2.494 0.706 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.305 3.653 -1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.619 2.164 -1.931 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.578 4.695 0.586 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.590 3.499 1.430 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.966 3.957 -0.248 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.091 4.108 -2.162 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.403 3.268 -0.624 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.464 4.780 -0.638 1.00 0.00 H new ATOM 173 N GLY A 9 1.763 0.499 1.911 1.00 0.00 N ATOM 174 CA GLY A 9 2.687 0.264 2.999 1.00 0.00 C ATOM 175 C GLY A 9 3.768 -0.705 2.580 1.00 0.00 C ATOM 176 O GLY A 9 4.922 -0.602 2.994 1.00 0.00 O ATOM 0 H GLY A 9 0.845 0.071 2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.137 1.207 3.311 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.150 -0.133 3.860 1.00 0.00 H new ATOM 180 N ALA A 10 3.407 -1.648 1.728 1.00 0.00 N ATOM 181 CA ALA A 10 4.381 -2.599 1.259 1.00 0.00 C ATOM 182 C ALA A 10 5.296 -1.932 0.266 1.00 0.00 C ATOM 183 O ALA A 10 6.481 -2.246 0.200 1.00 0.00 O ATOM 184 CB ALA A 10 3.727 -3.833 0.662 1.00 0.00 C ATOM 0 H ALA A 10 2.465 -1.770 1.357 1.00 0.00 H new ATOM 0 HA ALA A 10 4.967 -2.941 2.112 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.498 -4.524 0.321 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.111 -4.320 1.418 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.102 -3.541 -0.182 1.00 0.00 H new ATOM 190 N VAL A 11 4.773 -0.963 -0.473 1.00 0.00 N ATOM 191 CA VAL A 11 5.615 -0.232 -1.395 1.00 0.00 C ATOM 192 C VAL A 11 6.763 0.358 -0.591 1.00 0.00 C ATOM 193 O VAL A 11 7.885 0.491 -1.074 1.00 0.00 O ATOM 194 CB VAL A 11 4.850 0.883 -2.127 1.00 0.00 C ATOM 195 CG1 VAL A 11 5.791 1.673 -3.022 1.00 0.00 C ATOM 196 CG2 VAL A 11 3.698 0.294 -2.926 1.00 0.00 C ATOM 0 H VAL A 11 3.795 -0.674 -0.451 1.00 0.00 H new ATOM 0 HA VAL A 11 5.978 -0.912 -2.166 1.00 0.00 H new ATOM 0 HB VAL A 11 4.435 1.569 -1.389 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.234 2.458 -3.533 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.578 2.122 -2.416 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.237 1.006 -3.760 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.165 1.094 -3.439 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.087 -0.412 -3.660 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.015 -0.223 -2.252 1.00 0.00 H new ATOM 206 N LEU A 12 6.466 0.641 0.679 1.00 0.00 N ATOM 207 CA LEU A 12 7.453 1.141 1.620 1.00 0.00 C ATOM 208 C LEU A 12 8.599 0.146 1.686 1.00 0.00 C ATOM 209 O LEU A 12 9.758 0.502 1.896 1.00 0.00 O ATOM 210 CB LEU A 12 6.817 1.257 3.001 1.00 0.00 C ATOM 211 CG LEU A 12 5.849 2.431 3.176 1.00 0.00 C ATOM 212 CD1 LEU A 12 5.058 2.290 4.468 1.00 0.00 C ATOM 213 CD2 LEU A 12 6.605 3.750 3.155 1.00 0.00 C ATOM 0 H LEU A 12 5.534 0.528 1.077 1.00 0.00 H new ATOM 0 HA LEU A 12 7.815 2.118 1.301 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.283 0.331 3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.611 1.347 3.743 1.00 0.00 H new ATOM 0 HG LEU A 12 5.146 2.421 2.343 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.377 3.135 4.572 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.485 1.363 4.445 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.744 2.271 5.315 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.903 4.574 3.281 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.332 3.766 3.967 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.123 3.857 2.202 1.00 0.00 H new ATOM 225 N LYS A 13 8.233 -1.114 1.487 1.00 0.00 N ATOM 226 CA LYS A 13 9.174 -2.218 1.496 1.00 0.00 C ATOM 227 C LYS A 13 9.894 -2.280 0.164 1.00 0.00 C ATOM 228 O LYS A 13 11.095 -2.543 0.087 1.00 0.00 O ATOM 229 CB LYS A 13 8.427 -3.528 1.734 1.00 0.00 C ATOM 230 CG LYS A 13 9.336 -4.743 1.828 1.00 0.00 C ATOM 231 CD LYS A 13 9.566 -5.155 3.271 1.00 0.00 C ATOM 232 CE LYS A 13 10.998 -5.612 3.499 1.00 0.00 C ATOM 233 NZ LYS A 13 11.058 -6.937 4.179 1.00 0.00 N ATOM 0 H LYS A 13 7.268 -1.396 1.314 1.00 0.00 H new ATOM 0 HA LYS A 13 9.900 -2.067 2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.851 -3.445 2.655 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.714 -3.681 0.924 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.894 -5.573 1.278 1.00 0.00 H new ATOM 0 HG3 LYS A 13 10.293 -4.521 1.355 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.341 -4.316 3.930 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.880 -5.960 3.534 1.00 0.00 H new ATOM 0 HE2 LYS A 13 11.517 -5.671 2.542 1.00 0.00 H new ATOM 0 HE3 LYS A 13 11.524 -4.871 4.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.052 -7.212 4.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.586 -6.874 5.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 10.579 -7.650 3.593 1.00 0.00 H new ATOM 247 N VAL A 14 9.128 -2.019 -0.881 1.00 0.00 N ATOM 248 CA VAL A 14 9.625 -2.014 -2.234 1.00 0.00 C ATOM 249 C VAL A 14 10.502 -0.792 -2.471 1.00 0.00 C ATOM 250 O VAL A 14 11.321 -0.753 -3.390 1.00 0.00 O ATOM 251 CB VAL A 14 8.437 -2.014 -3.212 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.874 -1.672 -4.633 1.00 0.00 C ATOM 253 CG2 VAL A 14 7.722 -3.355 -3.178 1.00 0.00 C ATOM 0 H VAL A 14 8.134 -1.803 -0.807 1.00 0.00 H new ATOM 0 HA VAL A 14 10.229 -2.906 -2.399 1.00 0.00 H new ATOM 0 HB VAL A 14 7.743 -1.238 -2.889 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.007 -1.682 -5.293 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.328 -0.681 -4.646 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.601 -2.408 -4.977 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.884 -3.338 -3.875 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.417 -4.145 -3.464 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.352 -3.544 -2.170 1.00 0.00 H new ATOM 263 N LEU A 15 10.305 0.200 -1.621 1.00 0.00 N ATOM 264 CA LEU A 15 11.041 1.451 -1.684 1.00 0.00 C ATOM 265 C LEU A 15 12.535 1.223 -1.476 1.00 0.00 C ATOM 266 O LEU A 15 12.903 0.620 -0.446 1.00 0.00 O ATOM 267 CB LEU A 15 10.495 2.402 -0.620 1.00 0.00 C ATOM 268 CG LEU A 15 10.291 3.847 -1.079 1.00 0.00 C ATOM 269 CD1 LEU A 15 8.849 4.074 -1.507 1.00 0.00 C ATOM 270 CD2 LEU A 15 10.680 4.819 0.027 1.00 0.00 C ATOM 271 OXT LEU A 15 13.325 1.654 -2.342 1.00 0.00 O ATOM 0 H LEU A 15 9.625 0.160 -0.862 1.00 0.00 H new ATOM 0 HA LEU A 15 10.911 1.889 -2.673 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.541 2.013 -0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.178 2.401 0.230 1.00 0.00 H new ATOM 0 HG LEU A 15 10.936 4.028 -1.939 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.724 5.107 -1.830 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.604 3.404 -2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.184 3.873 -0.667 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.528 5.842 -0.318 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.061 4.637 0.906 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.729 4.675 0.286 1.00 0.00 H new