USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot -31:sc= -1.12! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.209 2.490 4.873 1.00 0.00 N ATOM 92 CA ILE A 8 10.783 3.767 5.294 1.00 0.00 C ATOM 93 C ILE A 8 11.983 3.568 6.221 1.00 0.00 C ATOM 94 O ILE A 8 13.002 4.245 6.082 1.00 0.00 O ATOM 95 CB ILE A 8 9.721 4.608 6.006 1.00 0.00 C ATOM 96 CG1 ILE A 8 8.654 5.039 4.997 1.00 0.00 C ATOM 97 CG2 ILE A 8 10.376 5.848 6.616 1.00 0.00 C ATOM 98 CD1 ILE A 8 9.296 5.920 3.924 1.00 0.00 C ATOM 0 HA ILE A 8 11.128 4.286 4.399 1.00 0.00 H new ATOM 0 HB ILE A 8 9.258 4.017 6.796 1.00 0.00 H new ATOM 0 HG12 ILE A 8 8.197 4.163 4.538 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.858 5.585 5.503 1.00 0.00 H new ATOM 0 HG21 ILE A 8 9.619 6.447 7.123 1.00 0.00 H new ATOM 0 HG22 ILE A 8 11.137 5.542 7.333 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.839 6.440 5.827 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.537 6.228 3.204 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.733 6.803 4.391 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.076 5.358 3.411 1.00 0.00 H new ATOM 110 N GLY A 9 11.854 2.650 7.176 1.00 0.00 N ATOM 111 CA GLY A 9 12.935 2.392 8.127 1.00 0.00 C ATOM 112 C GLY A 9 14.010 1.496 7.520 1.00 0.00 C ATOM 113 O GLY A 9 14.866 1.959 6.765 1.00 0.00 O ATOM 0 H GLY A 9 11.021 2.077 7.312 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.380 3.337 8.439 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.529 1.920 9.022 1.00 0.00 H new ATOM 117 N LEU A 10 13.957 0.212 7.858 1.00 0.00 N ATOM 118 CA LEU A 10 14.927 -0.750 7.347 1.00 0.00 C ATOM 119 C LEU A 10 14.866 -0.819 5.827 1.00 0.00 C ATOM 120 O LEU A 10 15.849 -1.162 5.170 1.00 0.00 O ATOM 121 CB LEU A 10 14.691 -2.136 7.982 1.00 0.00 C ATOM 122 CG LEU A 10 13.784 -3.022 7.109 1.00 0.00 C ATOM 123 CD1 LEU A 10 12.505 -2.269 6.744 1.00 0.00 C ATOM 124 CD2 LEU A 10 14.520 -3.443 5.833 1.00 0.00 C ATOM 0 H LEU A 10 13.255 -0.186 8.482 1.00 0.00 H new ATOM 0 HA LEU A 10 15.928 -0.418 7.623 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.649 -2.634 8.132 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.239 -2.012 8.966 1.00 0.00 H new ATOM 0 HG LEU A 10 13.522 -3.915 7.677 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.872 -2.906 6.126 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.970 -1.998 7.654 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.760 -1.365 6.191 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.866 -4.069 5.226 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.802 -2.556 5.266 1.00 0.00 H new ATOM 0 HD23 LEU A 10 15.416 -4.004 6.098 1.00 0.00 H new ATOM 136 N GLY A 11 13.705 -0.501 5.280 1.00 0.00 N ATOM 137 CA GLY A 11 13.510 -0.540 3.844 1.00 0.00 C ATOM 138 C GLY A 11 14.674 0.116 3.115 1.00 0.00 C ATOM 139 O GLY A 11 14.942 -0.190 1.953 1.00 0.00 O ATOM 0 H GLY A 11 12.883 -0.213 5.811 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.408 -1.574 3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.582 -0.030 3.586 1.00 0.00 H new ATOM 143 N VAL A 12 15.366 1.017 3.800 1.00 0.00 N ATOM 144 CA VAL A 12 16.499 1.700 3.195 1.00 0.00 C ATOM 145 C VAL A 12 17.578 0.690 2.832 1.00 0.00 C ATOM 146 O VAL A 12 18.198 0.782 1.772 1.00 0.00 O ATOM 147 CB VAL A 12 17.075 2.730 4.169 1.00 0.00 C ATOM 148 CG1 VAL A 12 17.725 2.008 5.350 1.00 0.00 C ATOM 149 CG2 VAL A 12 18.123 3.581 3.450 1.00 0.00 C ATOM 0 H VAL A 12 15.165 1.289 4.763 1.00 0.00 H new ATOM 0 HA VAL A 12 16.159 2.210 2.293 1.00 0.00 H new ATOM 0 HB VAL A 12 16.274 3.373 4.534 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.135 2.742 6.044 1.00 0.00 H new ATOM 0 HG12 VAL A 12 16.977 1.402 5.862 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.526 1.364 4.987 1.00 0.00 H new ATOM 0 HG21 VAL A 12 18.534 4.315 4.143 1.00 0.00 H new ATOM 0 HG22 VAL A 12 18.924 2.939 3.084 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.659 4.096 2.609 1.00 0.00 H new ATOM 159 N GLY A 13 17.800 -0.273 3.721 1.00 0.00 N ATOM 160 CA GLY A 13 18.809 -1.297 3.488 1.00 0.00 C ATOM 161 C GLY A 13 18.449 -2.165 2.286 1.00 0.00 C ATOM 162 O GLY A 13 19.269 -2.394 1.401 1.00 0.00 O ATOM 0 H GLY A 13 17.298 -0.365 4.604 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.778 -0.825 3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.907 -1.923 4.375 1.00 0.00 H new ATOM 166 N ALA A 14 17.217 -2.648 2.253 1.00 0.00 N ATOM 167 CA ALA A 14 16.778 -3.485 1.145 1.00 0.00 C ATOM 168 C ALA A 14 16.658 -2.656 -0.127 1.00 0.00 C ATOM 169 O ALA A 14 17.021 -3.103 -1.215 1.00 0.00 O ATOM 170 CB ALA A 14 15.427 -4.127 1.472 1.00 0.00 C ATOM 0 H ALA A 14 16.511 -2.479 2.969 1.00 0.00 H new ATOM 0 HA ALA A 14 17.518 -4.270 0.989 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.109 -4.750 0.636 1.00 0.00 H new ATOM 0 HB2 ALA A 14 15.523 -4.741 2.367 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.686 -3.347 1.645 1.00 0.00 H new ATOM 176 N LEU A 15 16.134 -1.449 0.027 1.00 0.00 N ATOM 177 CA LEU A 15 15.946 -0.546 -1.097 1.00 0.00 C ATOM 178 C LEU A 15 17.279 -0.036 -1.632 1.00 0.00 C ATOM 179 O LEU A 15 17.674 -0.359 -2.753 1.00 0.00 O ATOM 180 CB LEU A 15 15.097 0.635 -0.636 1.00 0.00 C ATOM 181 CG LEU A 15 14.413 1.292 -1.832 1.00 0.00 C ATOM 182 CD1 LEU A 15 15.403 1.421 -2.986 1.00 0.00 C ATOM 183 CD2 LEU A 15 13.223 0.437 -2.272 1.00 0.00 C ATOM 0 H LEU A 15 15.830 -1.072 0.925 1.00 0.00 H new ATOM 0 HA LEU A 15 15.449 -1.088 -1.902 1.00 0.00 H new ATOM 0 HB2 LEU A 15 14.348 0.296 0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.723 1.363 -0.121 1.00 0.00 H new ATOM 0 HG LEU A 15 14.063 2.284 -1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 15 14.910 1.890 -3.837 1.00 0.00 H new ATOM 0 HD12 LEU A 15 16.249 2.033 -2.673 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.758 0.431 -3.273 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.734 0.906 -3.126 1.00 0.00 H new ATOM 0 HD22 LEU A 15 13.573 -0.556 -2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.513 0.351 -1.450 1.00 0.00 H new ATOM 195 N PHE A 16 17.960 0.773 -0.830 1.00 0.00 N ATOM 196 CA PHE A 16 19.241 1.336 -1.240 1.00 0.00 C ATOM 197 C PHE A 16 20.401 0.499 -0.710 1.00 0.00 C ATOM 198 O PHE A 16 21.466 0.441 -1.325 1.00 0.00 O ATOM 199 CB PHE A 16 19.371 2.771 -0.730 1.00 0.00 C ATOM 200 CG PHE A 16 18.004 3.401 -0.631 1.00 0.00 C ATOM 201 CD1 PHE A 16 17.255 3.247 0.539 1.00 0.00 C ATOM 202 CD2 PHE A 16 17.486 4.138 -1.702 1.00 0.00 C ATOM 203 CE1 PHE A 16 15.987 3.830 0.641 1.00 0.00 C ATOM 204 CE2 PHE A 16 16.218 4.721 -1.601 1.00 0.00 C ATOM 205 CZ PHE A 16 15.467 4.568 -0.429 1.00 0.00 C ATOM 0 H PHE A 16 17.650 1.052 0.101 1.00 0.00 H new ATOM 0 HA PHE A 16 19.278 1.331 -2.329 1.00 0.00 H new ATOM 0 HB2 PHE A 16 19.857 2.778 0.246 1.00 0.00 H new ATOM 0 HB3 PHE A 16 20.001 3.351 -1.404 1.00 0.00 H new ATOM 0 HD1 PHE A 16 17.655 2.678 1.365 1.00 0.00 H new ATOM 0 HD2 PHE A 16 18.065 4.257 -2.606 1.00 0.00 H new ATOM 0 HE1 PHE A 16 15.409 3.711 1.546 1.00 0.00 H new ATOM 0 HE2 PHE A 16 15.818 5.289 -2.428 1.00 0.00 H new ATOM 0 HZ PHE A 16 14.489 5.018 -0.351 1.00 0.00 H new ATOM 224 N ALA A 18 20.534 -2.598 -0.601 1.00 0.00 N ATOM 225 CA ALA A 18 20.672 -3.747 -1.492 1.00 0.00 C ATOM 226 C ALA A 18 21.573 -3.444 -2.694 1.00 0.00 C ATOM 227 O ALA A 18 22.339 -4.303 -3.134 1.00 0.00 O ATOM 228 CB ALA A 18 19.293 -4.175 -1.993 1.00 0.00 C ATOM 0 HA ALA A 18 21.138 -4.549 -0.920 1.00 0.00 H new ATOM 0 HB1 ALA A 18 19.397 -5.032 -2.658 1.00 0.00 H new ATOM 0 HB2 ALA A 18 18.666 -4.448 -1.144 1.00 0.00 H new ATOM 0 HB3 ALA A 18 18.831 -3.350 -2.535 1.00 0.00 H new ATOM 234 N LYS A 19 21.472 -2.228 -3.227 1.00 0.00 N ATOM 235 CA LYS A 19 22.275 -1.838 -4.385 1.00 0.00 C ATOM 236 C LYS A 19 23.442 -0.978 -3.936 1.00 0.00 C ATOM 237 O LYS A 19 24.414 -0.779 -4.663 1.00 0.00 O ATOM 238 CB LYS A 19 21.412 -1.066 -5.396 1.00 0.00 C ATOM 239 CG LYS A 19 20.079 -0.661 -4.750 1.00 0.00 C ATOM 240 CD LYS A 19 19.117 -0.134 -5.820 1.00 0.00 C ATOM 241 CE LYS A 19 18.646 -1.293 -6.700 1.00 0.00 C ATOM 242 NZ LYS A 19 17.521 -0.833 -7.565 1.00 0.00 N1+ ATOM 0 H LYS A 19 20.847 -1.501 -2.879 1.00 0.00 H new ATOM 0 HA LYS A 19 22.658 -2.737 -4.867 1.00 0.00 H new ATOM 0 HB2 LYS A 19 21.944 -0.178 -5.737 1.00 0.00 H new ATOM 0 HB3 LYS A 19 21.227 -1.684 -6.275 1.00 0.00 H new ATOM 0 HG2 LYS A 19 19.637 -1.518 -4.242 1.00 0.00 H new ATOM 0 HG3 LYS A 19 20.250 0.105 -3.994 1.00 0.00 H new ATOM 0 HD2 LYS A 19 18.261 0.349 -5.348 1.00 0.00 H new ATOM 0 HD3 LYS A 19 19.613 0.621 -6.430 1.00 0.00 H new ATOM 0 HE2 LYS A 19 19.469 -1.654 -7.317 1.00 0.00 H new ATOM 0 HE3 LYS A 19 18.323 -2.128 -6.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.200 -1.620 -8.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 16.734 -0.509 -6.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.844 -0.049 -8.167 1.00 0.00 H new ATOM 256 N PHE A 20 23.316 -0.477 -2.722 1.00 0.00 N ATOM 257 CA PHE A 20 24.331 0.370 -2.125 1.00 0.00 C ATOM 258 C PHE A 20 24.715 -0.198 -0.773 1.00 0.00 C ATOM 259 O PHE A 20 24.153 -1.192 -0.335 1.00 0.00 O ATOM 260 CB PHE A 20 23.803 1.794 -1.957 1.00 0.00 C ATOM 261 CG PHE A 20 23.217 2.255 -3.264 1.00 0.00 C ATOM 262 CD1 PHE A 20 22.088 1.612 -3.776 1.00 0.00 C ATOM 263 CD2 PHE A 20 23.799 3.317 -3.965 1.00 0.00 C ATOM 264 CE1 PHE A 20 21.537 2.028 -4.990 1.00 0.00 C ATOM 265 CE2 PHE A 20 23.248 3.736 -5.181 1.00 0.00 C ATOM 266 CZ PHE A 20 22.115 3.091 -5.695 1.00 0.00 C ATOM 0 H PHE A 20 22.508 -0.645 -2.122 1.00 0.00 H new ATOM 0 HA PHE A 20 25.205 0.399 -2.776 1.00 0.00 H new ATOM 0 HB2 PHE A 20 23.046 1.825 -1.173 1.00 0.00 H new ATOM 0 HB3 PHE A 20 24.609 2.461 -1.649 1.00 0.00 H new ATOM 0 HD1 PHE A 20 21.641 0.793 -3.233 1.00 0.00 H new ATOM 0 HD2 PHE A 20 24.673 3.813 -3.568 1.00 0.00 H new ATOM 0 HE1 PHE A 20 20.664 1.529 -5.385 1.00 0.00 H new ATOM 0 HE2 PHE A 20 23.696 4.556 -5.723 1.00 0.00 H new ATOM 0 HZ PHE A 20 21.688 3.413 -6.633 1.00 0.00 H new ATOM 276 N CYS A 21 25.672 0.433 -0.129 1.00 0.00 N ATOM 277 CA CYS A 21 26.120 -0.018 1.184 1.00 0.00 C ATOM 278 C CYS A 21 26.475 -1.500 1.158 1.00 0.00 C ATOM 279 O CYS A 21 26.739 -2.045 2.217 1.00 0.00 O ATOM 280 CB CYS A 21 25.018 0.232 2.226 1.00 0.00 C ATOM 281 SG CYS A 21 23.758 -1.069 2.124 1.00 0.00 S ATOM 282 OXT CYS A 21 26.480 -2.070 0.079 1.00 0.00 O ATOM 0 H CYS A 21 26.157 1.257 -0.485 1.00 0.00 H new ATOM 0 HA CYS A 21 27.012 0.547 1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.450 0.253 3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.560 1.207 2.056 1.00 0.00 H new ATOM 0 HG CYS A 21 23.664 -1.486 0.896 1.00 0.00 H new