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 -5.389 -1.055 -0.351 1.00 0.00 N ATOM 72 CA LEU A 4 -4.493 -0.219 -1.125 1.00 0.00 C ATOM 73 C LEU A 4 -3.494 0.345 -0.169 1.00 0.00 C ATOM 74 O LEU A 4 -2.284 0.308 -0.366 1.00 0.00 O ATOM 75 CB LEU A 4 -5.221 0.956 -1.717 1.00 0.00 C ATOM 76 CG LEU A 4 -5.454 0.901 -3.232 1.00 0.00 C ATOM 77 CD1 LEU A 4 -6.268 2.100 -3.692 1.00 0.00 C ATOM 78 CD2 LEU A 4 -4.123 0.846 -3.968 1.00 0.00 C ATOM 0 HA LEU A 4 -4.050 -0.814 -1.923 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -6.188 1.047 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.659 1.861 -1.487 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.017 -0.003 -3.463 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.423 2.043 -4.769 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.234 2.100 -3.186 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.732 3.018 -3.451 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.303 0.807 -5.042 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.538 1.735 -3.730 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.573 -0.043 -3.660 1.00 0.00 H new ATOM 90 N PHE A 5 -4.073 0.831 0.905 1.00 0.00 N ATOM 91 CA PHE A 5 -3.360 1.393 2.009 1.00 0.00 C ATOM 92 C PHE A 5 -2.348 0.378 2.471 1.00 0.00 C ATOM 93 O PHE A 5 -1.224 0.695 2.860 1.00 0.00 O ATOM 94 CB PHE A 5 -4.392 1.679 3.076 1.00 0.00 C ATOM 95 CG PHE A 5 -4.285 3.058 3.659 1.00 0.00 C ATOM 96 CD1 PHE A 5 -4.685 4.164 2.931 1.00 0.00 C ATOM 97 CD2 PHE A 5 -3.766 3.248 4.931 1.00 0.00 C ATOM 98 CE1 PHE A 5 -4.570 5.436 3.458 1.00 0.00 C ATOM 99 CE2 PHE A 5 -3.652 4.517 5.464 1.00 0.00 C ATOM 100 CZ PHE A 5 -4.053 5.613 4.726 1.00 0.00 C ATOM 0 H PHE A 5 -5.085 0.842 1.030 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.828 2.310 1.758 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.387 1.549 2.651 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.288 0.946 3.876 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.092 4.032 1.939 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.448 2.394 5.511 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.884 6.291 2.878 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.250 4.652 6.457 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.962 6.607 5.140 1.00 0.00 H new ATOM 110 N LYS A 6 -2.778 -0.860 2.352 1.00 0.00 N ATOM 111 CA LYS A 6 -1.974 -1.997 2.675 1.00 0.00 C ATOM 112 C LYS A 6 -0.989 -2.228 1.536 1.00 0.00 C ATOM 113 O LYS A 6 0.094 -2.779 1.737 1.00 0.00 O ATOM 114 CB LYS A 6 -2.877 -3.216 2.926 1.00 0.00 C ATOM 115 CG LYS A 6 -3.062 -4.148 1.734 1.00 0.00 C ATOM 116 CD LYS A 6 -3.400 -5.563 2.181 1.00 0.00 C ATOM 117 CE LYS A 6 -2.190 -6.480 2.096 1.00 0.00 C ATOM 118 NZ LYS A 6 -2.574 -7.875 1.737 1.00 0.00 N ATOM 0 H LYS A 6 -3.713 -1.098 2.022 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.406 -1.829 3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.462 -3.790 3.754 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.857 -2.861 3.244 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.858 -3.768 1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.151 -4.162 1.136 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.771 -5.543 3.206 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.203 -5.960 1.559 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.493 -6.093 1.353 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.668 -6.482 3.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.721 -8.468 1.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.220 -8.254 2.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.049 -7.877 0.812 1.00 0.00 H new ATOM 132 N LYS A 7 -1.362 -1.765 0.331 1.00 0.00 N ATOM 133 CA LYS A 7 -0.491 -1.892 -0.830 1.00 0.00 C ATOM 134 C LYS A 7 0.437 -0.705 -0.918 1.00 0.00 C ATOM 135 O LYS A 7 1.376 -0.691 -1.717 1.00 0.00 O ATOM 136 CB LYS A 7 -1.306 -2.030 -2.118 1.00 0.00 C ATOM 137 CG LYS A 7 -0.461 -2.350 -3.341 1.00 0.00 C ATOM 138 CD LYS A 7 0.301 -3.656 -3.170 1.00 0.00 C ATOM 139 CE LYS A 7 1.766 -3.410 -2.843 1.00 0.00 C ATOM 140 NZ LYS A 7 2.517 -4.681 -2.648 1.00 0.00 N ATOM 0 H LYS A 7 -2.253 -1.305 0.145 1.00 0.00 H new ATOM 0 HA LYS A 7 0.105 -2.797 -0.711 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.050 -2.815 -1.985 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.850 -1.102 -2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.102 -2.415 -4.220 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.244 -1.538 -3.520 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.157 -4.243 -2.374 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.225 -4.245 -4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.226 -2.838 -3.649 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.839 -2.804 -1.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.510 -4.467 -2.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.095 -5.216 -1.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.470 -5.249 -3.518 1.00 0.00 H new ATOM 154 N ILE A 8 0.196 0.281 -0.075 1.00 0.00 N ATOM 155 CA ILE A 8 1.036 1.451 -0.061 1.00 0.00 C ATOM 156 C ILE A 8 2.140 1.290 0.968 1.00 0.00 C ATOM 157 O ILE A 8 3.250 1.793 0.799 1.00 0.00 O ATOM 158 CB ILE A 8 0.220 2.740 0.204 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.420 3.231 -1.093 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.095 3.833 0.808 1.00 0.00 C ATOM 161 CD1 ILE A 8 0.588 3.645 -2.144 1.00 0.00 C ATOM 0 H ILE A 8 -0.568 0.291 0.601 1.00 0.00 H new ATOM 0 HA ILE A 8 1.486 1.552 -1.048 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.565 2.503 0.922 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.053 2.441 -1.499 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.070 4.077 -0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.494 4.725 0.983 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.511 3.485 1.753 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.906 4.071 0.120 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.064 3.983 -3.038 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.205 4.456 -1.757 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.222 2.795 -2.395 1.00 0.00 H new ATOM 173 N GLY A 9 1.828 0.553 2.014 1.00 0.00 N ATOM 174 CA GLY A 9 2.798 0.293 3.054 1.00 0.00 C ATOM 175 C GLY A 9 3.848 -0.688 2.584 1.00 0.00 C ATOM 176 O GLY A 9 5.011 -0.621 2.978 1.00 0.00 O ATOM 0 H GLY A 9 0.914 0.126 2.165 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.275 1.226 3.352 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.294 -0.103 3.935 1.00 0.00 H new ATOM 180 N ALA A 10 3.451 -1.606 1.719 1.00 0.00 N ATOM 181 CA ALA A 10 4.396 -2.572 1.215 1.00 0.00 C ATOM 182 C ALA A 10 5.338 -1.915 0.238 1.00 0.00 C ATOM 183 O ALA A 10 6.518 -2.249 0.194 1.00 0.00 O ATOM 184 CB ALA A 10 3.705 -3.769 0.585 1.00 0.00 C ATOM 0 H ALA A 10 2.500 -1.698 1.361 1.00 0.00 H new ATOM 0 HA ALA A 10 4.972 -2.948 2.061 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.454 -4.471 0.219 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.080 -4.262 1.330 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.084 -3.435 -0.246 1.00 0.00 H new ATOM 190 N VAL A 11 4.848 -0.939 -0.514 1.00 0.00 N ATOM 191 CA VAL A 11 5.725 -0.232 -1.424 1.00 0.00 C ATOM 192 C VAL A 11 6.885 0.322 -0.611 1.00 0.00 C ATOM 193 O VAL A 11 8.020 0.404 -1.078 1.00 0.00 O ATOM 194 CB VAL A 11 5.006 0.907 -2.166 1.00 0.00 C ATOM 195 CG1 VAL A 11 5.978 1.644 -3.076 1.00 0.00 C ATOM 196 CG2 VAL A 11 3.827 0.361 -2.955 1.00 0.00 C ATOM 0 H VAL A 11 3.876 -0.628 -0.511 1.00 0.00 H new ATOM 0 HA VAL A 11 6.074 -0.925 -2.189 1.00 0.00 H new ATOM 0 HB VAL A 11 4.624 1.618 -1.433 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.454 2.447 -3.594 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.787 2.065 -2.479 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.390 0.949 -3.807 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.327 1.178 -3.475 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.183 -0.369 -3.683 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.124 -0.119 -2.274 1.00 0.00 H new ATOM 206 N LEU A 12 6.578 0.633 0.649 1.00 0.00 N ATOM 207 CA LEU A 12 7.567 1.105 1.599 1.00 0.00 C ATOM 208 C LEU A 12 8.711 0.110 1.643 1.00 0.00 C ATOM 209 O LEU A 12 9.875 0.464 1.826 1.00 0.00 O ATOM 210 CB LEU A 12 6.932 1.177 2.984 1.00 0.00 C ATOM 211 CG LEU A 12 7.875 1.597 4.116 1.00 0.00 C ATOM 212 CD1 LEU A 12 7.308 2.786 4.879 1.00 0.00 C ATOM 213 CD2 LEU A 12 8.126 0.428 5.058 1.00 0.00 C ATOM 0 H LEU A 12 5.635 0.562 1.032 1.00 0.00 H new ATOM 0 HA LEU A 12 7.929 2.089 1.302 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.099 1.879 2.948 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.514 0.200 3.225 1.00 0.00 H new ATOM 0 HG LEU A 12 8.825 1.898 3.676 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.994 3.067 5.678 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.180 3.628 4.198 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.343 2.516 5.308 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.798 0.742 5.857 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.180 0.098 5.488 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.580 -0.394 4.505 1.00 0.00 H new ATOM 225 N LYS A 13 8.337 -1.149 1.454 1.00 0.00 N ATOM 226 CA LYS A 13 9.275 -2.253 1.448 1.00 0.00 C ATOM 227 C LYS A 13 9.976 -2.314 0.106 1.00 0.00 C ATOM 228 O LYS A 13 11.177 -2.575 0.015 1.00 0.00 O ATOM 229 CB LYS A 13 8.528 -3.560 1.693 1.00 0.00 C ATOM 230 CG LYS A 13 7.882 -3.643 3.065 1.00 0.00 C ATOM 231 CD LYS A 13 7.942 -5.056 3.625 1.00 0.00 C ATOM 232 CE LYS A 13 7.110 -6.021 2.795 1.00 0.00 C ATOM 233 NZ LYS A 13 5.797 -6.316 3.433 1.00 0.00 N ATOM 0 H LYS A 13 7.368 -1.429 1.300 1.00 0.00 H new ATOM 0 HA LYS A 13 10.013 -2.105 2.236 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.758 -3.677 0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.222 -4.393 1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 13 8.386 -2.958 3.747 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.843 -3.320 2.999 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.978 -5.395 3.649 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.582 -5.056 4.654 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.945 -5.598 1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.663 -6.950 2.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.261 -6.977 2.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.954 -6.744 4.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.258 -5.433 3.542 1.00 0.00 H new ATOM 247 N VAL A 14 9.198 -2.055 -0.930 1.00 0.00 N ATOM 248 CA VAL A 14 9.683 -2.052 -2.288 1.00 0.00 C ATOM 249 C VAL A 14 10.612 -0.867 -2.517 1.00 0.00 C ATOM 250 O VAL A 14 11.394 -0.834 -3.466 1.00 0.00 O ATOM 251 CB VAL A 14 8.493 -1.983 -3.261 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.936 -1.557 -4.655 1.00 0.00 C ATOM 253 CG2 VAL A 14 7.766 -3.319 -3.312 1.00 0.00 C ATOM 0 H VAL A 14 8.205 -1.840 -0.846 1.00 0.00 H new ATOM 0 HA VAL A 14 10.242 -2.971 -2.466 1.00 0.00 H new ATOM 0 HB VAL A 14 7.803 -1.226 -2.889 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.070 -1.519 -5.316 1.00 0.00 H new ATOM 0 HG12 VAL A 14 9.398 -0.571 -4.605 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.657 -2.276 -5.043 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.928 -3.251 -4.005 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.454 -4.095 -3.649 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.395 -3.570 -2.318 1.00 0.00 H new ATOM 263 N LEU A 15 10.496 0.102 -1.628 1.00 0.00 N ATOM 264 CA LEU A 15 11.287 1.318 -1.678 1.00 0.00 C ATOM 265 C LEU A 15 12.747 1.046 -1.325 1.00 0.00 C ATOM 266 O LEU A 15 13.065 1.008 -0.118 1.00 0.00 O ATOM 267 CB LEU A 15 10.686 2.334 -0.709 1.00 0.00 C ATOM 268 CG LEU A 15 10.449 3.729 -1.292 1.00 0.00 C ATOM 269 CD1 LEU A 15 11.773 4.430 -1.549 1.00 0.00 C ATOM 270 CD2 LEU A 15 9.625 3.641 -2.572 1.00 0.00 C ATOM 271 OXT LEU A 15 13.559 0.873 -2.258 1.00 0.00 O ATOM 0 H LEU A 15 9.844 0.067 -0.844 1.00 0.00 H new ATOM 0 HA LEU A 15 11.267 1.714 -2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.736 1.945 -0.342 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.347 2.425 0.153 1.00 0.00 H new ATOM 0 HG LEU A 15 9.887 4.317 -0.566 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.586 5.421 -1.963 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.322 4.526 -0.612 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.362 3.846 -2.256 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.466 4.642 -2.972 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.157 3.037 -3.307 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.661 3.181 -2.353 1.00 0.00 H new