USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 19 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.0843) USER MOD Single : A 21 CYS SG : rot -38:sc= -2.21! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.164 2.471 4.430 1.00 0.00 N ATOM 92 CA ILE A 8 10.736 3.783 4.717 1.00 0.00 C ATOM 93 C ILE A 8 11.902 3.665 5.694 1.00 0.00 C ATOM 94 O ILE A 8 12.945 4.293 5.512 1.00 0.00 O ATOM 95 CB ILE A 8 9.668 4.703 5.307 1.00 0.00 C ATOM 96 CG1 ILE A 8 8.610 5.005 4.242 1.00 0.00 C ATOM 97 CG2 ILE A 8 10.315 6.012 5.766 1.00 0.00 C ATOM 98 CD1 ILE A 8 9.268 5.710 3.055 1.00 0.00 C ATOM 0 HA ILE A 8 11.104 4.205 3.782 1.00 0.00 H new ATOM 0 HB ILE A 8 9.198 4.212 6.159 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.136 4.080 3.912 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.825 5.633 4.662 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.552 6.667 6.187 1.00 0.00 H new ATOM 0 HG22 ILE A 8 11.069 5.799 6.524 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.786 6.503 4.915 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.515 5.925 2.297 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.721 6.643 3.391 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.037 5.065 2.630 1.00 0.00 H new ATOM 110 N GLY A 9 11.714 2.859 6.734 1.00 0.00 N ATOM 111 CA GLY A 9 12.754 2.670 7.739 1.00 0.00 C ATOM 112 C GLY A 9 13.864 1.766 7.218 1.00 0.00 C ATOM 113 O GLY A 9 14.721 2.197 6.448 1.00 0.00 O ATOM 0 H GLY A 9 10.858 2.330 6.902 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.171 3.637 8.021 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.319 2.235 8.639 1.00 0.00 H new ATOM 117 N LEU A 10 13.843 0.509 7.647 1.00 0.00 N ATOM 118 CA LEU A 10 14.854 -0.449 7.221 1.00 0.00 C ATOM 119 C LEU A 10 14.804 -0.637 5.710 1.00 0.00 C ATOM 120 O LEU A 10 15.825 -0.882 5.074 1.00 0.00 O ATOM 121 CB LEU A 10 14.627 -1.795 7.918 1.00 0.00 C ATOM 122 CG LEU A 10 13.773 -2.703 7.027 1.00 0.00 C ATOM 123 CD1 LEU A 10 14.645 -3.300 5.918 1.00 0.00 C ATOM 124 CD2 LEU A 10 13.176 -3.829 7.869 1.00 0.00 C ATOM 0 H LEU A 10 13.142 0.132 8.285 1.00 0.00 H new ATOM 0 HA LEU A 10 15.836 -0.063 7.495 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.584 -2.272 8.128 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.131 -1.640 8.876 1.00 0.00 H new ATOM 0 HG LEU A 10 12.969 -2.119 6.580 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.037 -3.946 5.285 1.00 0.00 H new ATOM 0 HD12 LEU A 10 15.069 -2.496 5.316 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.451 -3.883 6.363 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.569 -4.475 7.235 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.980 -4.413 8.318 1.00 0.00 H new ATOM 0 HD23 LEU A 10 12.553 -3.404 8.656 1.00 0.00 H new ATOM 136 N GLY A 11 13.608 -0.539 5.147 1.00 0.00 N ATOM 137 CA GLY A 11 13.435 -0.708 3.713 1.00 0.00 C ATOM 138 C GLY A 11 14.609 -0.116 2.941 1.00 0.00 C ATOM 139 O GLY A 11 14.875 -0.502 1.803 1.00 0.00 O ATOM 0 H GLY A 11 12.748 -0.344 5.659 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.340 -1.768 3.478 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.509 -0.227 3.397 1.00 0.00 H new ATOM 143 N VAL A 12 15.313 0.816 3.571 1.00 0.00 N ATOM 144 CA VAL A 12 16.463 1.452 2.938 1.00 0.00 C ATOM 145 C VAL A 12 17.533 0.411 2.619 1.00 0.00 C ATOM 146 O VAL A 12 18.157 0.459 1.563 1.00 0.00 O ATOM 147 CB VAL A 12 17.046 2.515 3.877 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.587 1.843 5.142 1.00 0.00 C ATOM 149 CG2 VAL A 12 18.185 3.247 3.166 1.00 0.00 C ATOM 0 H VAL A 12 15.110 1.147 4.514 1.00 0.00 H new ATOM 0 HA VAL A 12 16.139 1.923 2.010 1.00 0.00 H new ATOM 0 HB VAL A 12 16.266 3.225 4.150 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.001 2.600 5.808 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.778 1.317 5.649 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.368 1.132 4.871 1.00 0.00 H new ATOM 0 HG21 VAL A 12 18.602 4.004 3.831 1.00 0.00 H new ATOM 0 HG22 VAL A 12 18.963 2.533 2.895 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.803 3.726 2.265 1.00 0.00 H new ATOM 159 N GLY A 13 17.743 -0.529 3.535 1.00 0.00 N ATOM 160 CA GLY A 13 18.741 -1.572 3.325 1.00 0.00 C ATOM 161 C GLY A 13 18.446 -2.346 2.039 1.00 0.00 C ATOM 162 O GLY A 13 19.337 -2.604 1.234 1.00 0.00 O ATOM 0 H GLY A 13 17.241 -0.590 4.421 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.734 -1.127 3.268 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.746 -2.255 4.174 1.00 0.00 H new ATOM 166 N ALA A 14 17.188 -2.701 1.842 1.00 0.00 N ATOM 167 CA ALA A 14 16.793 -3.428 0.642 1.00 0.00 C ATOM 168 C ALA A 14 16.883 -2.525 -0.584 1.00 0.00 C ATOM 169 O ALA A 14 17.243 -2.971 -1.672 1.00 0.00 O ATOM 170 CB ALA A 14 15.367 -3.956 0.793 1.00 0.00 C ATOM 0 H ALA A 14 16.426 -2.501 2.490 1.00 0.00 H new ATOM 0 HA ALA A 14 17.474 -4.269 0.508 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.082 -4.497 -0.109 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.316 -4.627 1.650 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.684 -3.120 0.946 1.00 0.00 H new ATOM 176 N LEU A 15 16.542 -1.255 -0.394 1.00 0.00 N ATOM 177 CA LEU A 15 16.582 -0.291 -1.488 1.00 0.00 C ATOM 178 C LEU A 15 17.981 0.287 -1.648 1.00 0.00 C ATOM 179 O LEU A 15 18.663 0.026 -2.640 1.00 0.00 O ATOM 180 CB LEU A 15 15.586 0.841 -1.221 1.00 0.00 C ATOM 181 CG LEU A 15 15.938 2.057 -2.081 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.802 2.342 -3.060 1.00 0.00 C ATOM 183 CD2 LEU A 15 16.152 3.273 -1.181 1.00 0.00 C ATOM 0 H LEU A 15 16.237 -0.871 0.500 1.00 0.00 H new ATOM 0 HA LEU A 15 16.311 -0.806 -2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.573 0.507 -1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.605 1.113 -0.166 1.00 0.00 H new ATOM 0 HG LEU A 15 16.851 1.851 -2.639 1.00 0.00 H new ATOM 0 HD11 LEU A 15 15.057 3.208 -3.670 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.651 1.476 -3.704 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.886 2.545 -2.505 1.00 0.00 H new ATOM 0 HD21 LEU A 15 16.403 4.139 -1.793 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.239 3.476 -0.621 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.967 3.072 -0.486 1.00 0.00 H new ATOM 195 N PHE A 16 18.398 1.086 -0.675 1.00 0.00 N ATOM 196 CA PHE A 16 19.718 1.707 -0.719 1.00 0.00 C ATOM 197 C PHE A 16 20.806 0.703 -0.357 1.00 0.00 C ATOM 198 O PHE A 16 21.928 0.784 -0.855 1.00 0.00 O ATOM 199 CB PHE A 16 19.771 2.885 0.252 1.00 0.00 C ATOM 200 CG PHE A 16 21.207 3.302 0.463 1.00 0.00 C ATOM 201 CD1 PHE A 16 21.824 4.178 -0.437 1.00 0.00 C ATOM 202 CD2 PHE A 16 21.920 2.805 1.560 1.00 0.00 C ATOM 203 CE1 PHE A 16 23.158 4.560 -0.240 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.254 3.187 1.759 1.00 0.00 C ATOM 205 CZ PHE A 16 23.872 4.065 0.859 1.00 0.00 C ATOM 0 H PHE A 16 17.846 1.319 0.150 1.00 0.00 H new ATOM 0 HA PHE A 16 19.893 2.059 -1.735 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.193 3.721 -0.142 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.319 2.606 1.204 1.00 0.00 H new ATOM 0 HD1 PHE A 16 21.272 4.560 -1.283 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.443 2.128 2.253 1.00 0.00 H new ATOM 0 HE1 PHE A 16 23.635 5.235 -0.935 1.00 0.00 H new ATOM 0 HE2 PHE A 16 23.805 2.805 2.606 1.00 0.00 H new ATOM 0 HZ PHE A 16 24.899 4.360 1.013 1.00 0.00 H new ATOM 224 N ALA A 18 20.705 -2.328 -1.125 1.00 0.00 N ATOM 225 CA ALA A 18 20.799 -3.282 -2.228 1.00 0.00 C ATOM 226 C ALA A 18 21.970 -2.950 -3.149 1.00 0.00 C ATOM 227 O ALA A 18 22.704 -3.839 -3.580 1.00 0.00 O ATOM 228 CB ALA A 18 19.500 -3.266 -3.039 1.00 0.00 C ATOM 0 HA ALA A 18 20.962 -4.272 -1.803 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.575 -3.979 -3.860 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.665 -3.541 -2.394 1.00 0.00 H new ATOM 0 HB3 ALA A 18 19.334 -2.266 -3.440 1.00 0.00 H new ATOM 234 N LYS A 19 22.149 -1.662 -3.436 1.00 0.00 N ATOM 235 CA LYS A 19 23.233 -1.227 -4.305 1.00 0.00 C ATOM 236 C LYS A 19 24.384 -0.668 -3.479 1.00 0.00 C ATOM 237 O LYS A 19 25.552 -0.807 -3.838 1.00 0.00 O ATOM 238 CB LYS A 19 22.720 -0.169 -5.287 1.00 0.00 C ATOM 239 CG LYS A 19 22.144 1.015 -4.512 1.00 0.00 C ATOM 240 CD LYS A 19 20.616 0.974 -4.578 1.00 0.00 C ATOM 241 CE LYS A 19 20.046 2.320 -4.126 1.00 0.00 C ATOM 242 NZ LYS A 19 20.067 3.274 -5.270 1.00 0.00 N1+ ATOM 0 H LYS A 19 21.560 -0.908 -3.081 1.00 0.00 H new ATOM 0 HA LYS A 19 23.599 -2.085 -4.868 1.00 0.00 H new ATOM 0 HB2 LYS A 19 23.532 0.166 -5.932 1.00 0.00 H new ATOM 0 HB3 LYS A 19 21.956 -0.599 -5.934 1.00 0.00 H new ATOM 0 HG2 LYS A 19 22.475 0.979 -3.474 1.00 0.00 H new ATOM 0 HG3 LYS A 19 22.512 1.951 -4.932 1.00 0.00 H new ATOM 0 HD2 LYS A 19 20.292 0.754 -5.595 1.00 0.00 H new ATOM 0 HD3 LYS A 19 20.236 0.175 -3.942 1.00 0.00 H new ATOM 0 HE2 LYS A 19 19.026 2.192 -3.763 1.00 0.00 H new ATOM 0 HE3 LYS A 19 20.632 2.716 -3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 20.062 4.249 -4.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 20.926 3.119 -5.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 19.228 3.121 -5.865 1.00 0.00 H new ATOM 256 N PHE A 20 24.037 -0.043 -2.367 1.00 0.00 N ATOM 257 CA PHE A 20 25.023 0.546 -1.469 1.00 0.00 C ATOM 258 C PHE A 20 25.204 -0.339 -0.251 1.00 0.00 C ATOM 259 O PHE A 20 24.604 -1.402 -0.165 1.00 0.00 O ATOM 260 CB PHE A 20 24.599 1.947 -1.028 1.00 0.00 C ATOM 261 CG PHE A 20 24.608 2.870 -2.222 1.00 0.00 C ATOM 262 CD1 PHE A 20 23.435 3.063 -2.961 1.00 0.00 C ATOM 263 CD2 PHE A 20 25.785 3.534 -2.589 1.00 0.00 C ATOM 264 CE1 PHE A 20 23.438 3.920 -4.067 1.00 0.00 C ATOM 265 CE2 PHE A 20 25.789 4.391 -3.696 1.00 0.00 C ATOM 266 CZ PHE A 20 24.615 4.584 -4.435 1.00 0.00 C ATOM 0 H PHE A 20 23.071 0.072 -2.060 1.00 0.00 H new ATOM 0 HA PHE A 20 25.967 0.627 -2.007 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.603 1.916 -0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 20 25.277 2.320 -0.260 1.00 0.00 H new ATOM 0 HD1 PHE A 20 22.528 2.550 -2.677 1.00 0.00 H new ATOM 0 HD2 PHE A 20 26.690 3.385 -2.018 1.00 0.00 H new ATOM 0 HE1 PHE A 20 22.533 4.069 -4.637 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.697 4.903 -3.980 1.00 0.00 H new ATOM 0 HZ PHE A 20 24.617 5.245 -5.289 1.00 0.00 H new ATOM 276 N CYS A 21 26.044 0.099 0.670 1.00 0.00 N ATOM 277 CA CYS A 21 26.300 -0.656 1.899 1.00 0.00 C ATOM 278 C CYS A 21 26.692 -2.090 1.581 1.00 0.00 C ATOM 279 O CYS A 21 27.456 -2.283 0.646 1.00 0.00 O ATOM 280 CB CYS A 21 25.041 -0.648 2.785 1.00 0.00 C ATOM 281 SG CYS A 21 23.818 -1.811 2.125 1.00 0.00 S ATOM 282 OXT CYS A 21 26.232 -2.978 2.277 1.00 0.00 O ATOM 0 H CYS A 21 26.564 0.973 0.597 1.00 0.00 H new ATOM 0 HA CYS A 21 27.125 -0.181 2.430 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.303 -0.922 3.807 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.618 0.356 2.823 1.00 0.00 H new ATOM 0 HG CYS A 21 23.829 -1.762 0.826 1.00 0.00 H new