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 -38:sc= -1! USER MOD ----------------------------------------------------------------- ATOM 91 N ILE A 8 10.627 2.993 5.034 1.00 0.00 N ATOM 92 CA ILE A 8 11.685 3.975 5.247 1.00 0.00 C ATOM 93 C ILE A 8 13.019 3.283 5.511 1.00 0.00 C ATOM 94 O ILE A 8 14.057 3.702 4.996 1.00 0.00 O ATOM 95 CB ILE A 8 11.332 4.876 6.432 1.00 0.00 C ATOM 96 CG1 ILE A 8 12.286 6.072 6.465 1.00 0.00 C ATOM 97 CG2 ILE A 8 11.464 4.084 7.734 1.00 0.00 C ATOM 98 CD1 ILE A 8 12.063 6.938 5.223 1.00 0.00 C ATOM 0 HA ILE A 8 11.777 4.580 4.345 1.00 0.00 H new ATOM 0 HB ILE A 8 10.307 5.230 6.325 1.00 0.00 H new ATOM 0 HG12 ILE A 8 12.117 6.661 7.367 1.00 0.00 H new ATOM 0 HG13 ILE A 8 13.319 5.726 6.499 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.212 4.726 8.578 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.785 3.232 7.712 1.00 0.00 H new ATOM 0 HG23 ILE A 8 12.489 3.729 7.841 1.00 0.00 H new ATOM 0 HD11 ILE A 8 12.743 7.790 5.247 1.00 0.00 H new ATOM 0 HD12 ILE A 8 12.254 6.346 4.328 1.00 0.00 H new ATOM 0 HD13 ILE A 8 11.033 7.296 5.209 1.00 0.00 H new ATOM 110 N GLY A 9 12.987 2.225 6.313 1.00 0.00 N ATOM 111 CA GLY A 9 14.204 1.487 6.634 1.00 0.00 C ATOM 112 C GLY A 9 14.380 0.289 5.706 1.00 0.00 C ATOM 113 O GLY A 9 15.486 0.001 5.251 1.00 0.00 O ATOM 0 H GLY A 9 12.140 1.861 6.750 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.067 2.147 6.548 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.165 1.147 7.669 1.00 0.00 H new ATOM 117 N LEU A 10 13.282 -0.407 5.435 1.00 0.00 N ATOM 118 CA LEU A 10 13.317 -1.574 4.567 1.00 0.00 C ATOM 119 C LEU A 10 13.755 -1.186 3.159 1.00 0.00 C ATOM 120 O LEU A 10 14.583 -1.862 2.548 1.00 0.00 O ATOM 121 CB LEU A 10 11.927 -2.205 4.522 1.00 0.00 C ATOM 122 CG LEU A 10 11.938 -3.419 3.598 1.00 0.00 C ATOM 123 CD1 LEU A 10 11.962 -2.955 2.140 1.00 0.00 C ATOM 124 CD2 LEU A 10 13.176 -4.273 3.883 1.00 0.00 C ATOM 0 H LEU A 10 12.358 -0.182 5.804 1.00 0.00 H new ATOM 0 HA LEU A 10 14.037 -2.290 4.963 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.621 -2.503 5.525 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.198 -1.475 4.170 1.00 0.00 H new ATOM 0 HG LEU A 10 11.041 -4.013 3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 10 11.970 -3.824 1.482 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.077 -2.353 1.935 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.856 -2.358 1.963 1.00 0.00 H new ATOM 0 HD21 LEU A 10 13.181 -5.139 3.221 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.074 -3.680 3.711 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.156 -4.609 4.920 1.00 0.00 H new ATOM 136 N GLY A 11 13.197 -0.092 2.651 1.00 0.00 N ATOM 137 CA GLY A 11 13.542 0.379 1.316 1.00 0.00 C ATOM 138 C GLY A 11 14.992 0.829 1.266 1.00 0.00 C ATOM 139 O GLY A 11 15.688 0.618 0.277 1.00 0.00 O ATOM 0 H GLY A 11 12.509 0.481 3.140 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.377 -0.417 0.590 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.889 1.206 1.036 1.00 0.00 H new ATOM 143 N VAL A 12 15.438 1.448 2.347 1.00 0.00 N ATOM 144 CA VAL A 12 16.807 1.925 2.423 1.00 0.00 C ATOM 145 C VAL A 12 17.777 0.756 2.290 1.00 0.00 C ATOM 146 O VAL A 12 18.737 0.819 1.527 1.00 0.00 O ATOM 147 CB VAL A 12 17.020 2.637 3.760 1.00 0.00 C ATOM 148 CG1 VAL A 12 18.510 2.867 3.992 1.00 0.00 C ATOM 149 CG2 VAL A 12 16.296 3.985 3.739 1.00 0.00 C ATOM 0 H VAL A 12 14.876 1.631 3.178 1.00 0.00 H new ATOM 0 HA VAL A 12 16.993 2.624 1.608 1.00 0.00 H new ATOM 0 HB VAL A 12 16.622 2.018 4.564 1.00 0.00 H new ATOM 0 HG11 VAL A 12 18.656 3.374 4.946 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.028 1.908 4.008 1.00 0.00 H new ATOM 0 HG13 VAL A 12 18.913 3.483 3.188 1.00 0.00 H new ATOM 0 HG21 VAL A 12 16.447 4.494 4.691 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.695 4.600 2.932 1.00 0.00 H new ATOM 0 HG23 VAL A 12 15.230 3.823 3.579 1.00 0.00 H new ATOM 159 N GLY A 13 17.509 -0.318 3.020 1.00 0.00 N ATOM 160 CA GLY A 13 18.361 -1.497 2.954 1.00 0.00 C ATOM 161 C GLY A 13 18.281 -2.137 1.571 1.00 0.00 C ATOM 162 O GLY A 13 19.280 -2.612 1.033 1.00 0.00 O ATOM 0 H GLY A 13 16.717 -0.398 3.658 1.00 0.00 H new ATOM 0 HA2 GLY A 13 19.392 -1.221 3.174 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.055 -2.217 3.713 1.00 0.00 H new ATOM 166 N ALA A 14 17.083 -2.143 1.001 1.00 0.00 N ATOM 167 CA ALA A 14 16.877 -2.721 -0.319 1.00 0.00 C ATOM 168 C ALA A 14 17.536 -1.861 -1.388 1.00 0.00 C ATOM 169 O ALA A 14 18.100 -2.371 -2.355 1.00 0.00 O ATOM 170 CB ALA A 14 15.380 -2.831 -0.607 1.00 0.00 C ATOM 0 H ALA A 14 16.243 -1.756 1.430 1.00 0.00 H new ATOM 0 HA ALA A 14 17.328 -3.713 -0.337 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.231 -3.264 -1.596 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.911 -3.468 0.143 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.929 -1.839 -0.573 1.00 0.00 H new ATOM 176 N LEU A 15 17.431 -0.552 -1.211 1.00 0.00 N ATOM 177 CA LEU A 15 17.991 0.395 -2.166 1.00 0.00 C ATOM 178 C LEU A 15 19.393 0.823 -1.770 1.00 0.00 C ATOM 179 O LEU A 15 20.356 0.611 -2.509 1.00 0.00 O ATOM 180 CB LEU A 15 17.103 1.628 -2.203 1.00 0.00 C ATOM 181 CG LEU A 15 15.670 1.204 -2.482 1.00 0.00 C ATOM 182 CD1 LEU A 15 14.777 2.438 -2.478 1.00 0.00 C ATOM 183 CD2 LEU A 15 15.593 0.514 -3.847 1.00 0.00 C ATOM 0 H LEU A 15 16.963 -0.120 -0.414 1.00 0.00 H new ATOM 0 HA LEU A 15 18.041 -0.089 -3.141 1.00 0.00 H new ATOM 0 HB2 LEU A 15 17.159 2.160 -1.253 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.448 2.316 -2.975 1.00 0.00 H new ATOM 0 HG LEU A 15 15.336 0.508 -1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.747 2.142 -2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 15 14.833 2.924 -1.504 1.00 0.00 H new ATOM 0 HD13 LEU A 15 15.111 3.132 -3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.565 0.211 -4.044 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.923 1.205 -4.623 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.237 -0.366 -3.847 1.00 0.00 H new ATOM 195 N PHE A 16 19.493 1.439 -0.603 1.00 0.00 N ATOM 196 CA PHE A 16 20.772 1.914 -0.113 1.00 0.00 C ATOM 197 C PHE A 16 21.623 0.747 0.358 1.00 0.00 C ATOM 198 O PHE A 16 22.846 0.774 0.239 1.00 0.00 O ATOM 199 CB PHE A 16 20.542 2.885 1.040 1.00 0.00 C ATOM 200 CG PHE A 16 21.873 3.287 1.620 1.00 0.00 C ATOM 201 CD1 PHE A 16 22.594 4.348 1.060 1.00 0.00 C ATOM 202 CD2 PHE A 16 22.390 2.588 2.715 1.00 0.00 C ATOM 203 CE1 PHE A 16 23.834 4.712 1.599 1.00 0.00 C ATOM 204 CE2 PHE A 16 23.629 2.951 3.255 1.00 0.00 C ATOM 205 CZ PHE A 16 24.352 4.013 2.697 1.00 0.00 C ATOM 0 H PHE A 16 18.705 1.620 0.019 1.00 0.00 H new ATOM 0 HA PHE A 16 21.297 2.423 -0.921 1.00 0.00 H new ATOM 0 HB2 PHE A 16 20.004 3.765 0.688 1.00 0.00 H new ATOM 0 HB3 PHE A 16 19.923 2.418 1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 16 22.194 4.885 0.213 1.00 0.00 H new ATOM 0 HD2 PHE A 16 21.833 1.768 3.144 1.00 0.00 H new ATOM 0 HE1 PHE A 16 24.391 5.531 1.168 1.00 0.00 H new ATOM 0 HE2 PHE A 16 24.028 2.412 4.102 1.00 0.00 H new ATOM 0 HZ PHE A 16 25.309 4.293 3.113 1.00 0.00 H new ATOM 224 N ALA A 18 21.328 -2.163 -0.975 1.00 0.00 N ATOM 225 CA ALA A 18 21.591 -2.918 -2.201 1.00 0.00 C ATOM 226 C ALA A 18 22.895 -2.497 -2.881 1.00 0.00 C ATOM 227 O ALA A 18 23.616 -3.338 -3.420 1.00 0.00 O ATOM 228 CB ALA A 18 20.435 -2.729 -3.183 1.00 0.00 C ATOM 0 HA ALA A 18 21.687 -3.966 -1.915 1.00 0.00 H new ATOM 0 HB1 ALA A 18 20.636 -3.293 -4.094 1.00 0.00 H new ATOM 0 HB2 ALA A 18 19.511 -3.088 -2.730 1.00 0.00 H new ATOM 0 HB3 ALA A 18 20.333 -1.671 -3.426 1.00 0.00 H new ATOM 234 N LYS A 19 23.197 -1.201 -2.869 1.00 0.00 N ATOM 235 CA LYS A 19 24.418 -0.714 -3.505 1.00 0.00 C ATOM 236 C LYS A 19 25.479 -0.513 -2.445 1.00 0.00 C ATOM 237 O LYS A 19 26.668 -0.736 -2.669 1.00 0.00 O ATOM 238 CB LYS A 19 24.160 0.621 -4.210 1.00 0.00 C ATOM 239 CG LYS A 19 22.672 0.767 -4.538 1.00 0.00 C ATOM 240 CD LYS A 19 22.229 -0.356 -5.475 1.00 0.00 C ATOM 241 CE LYS A 19 20.785 -0.104 -5.912 1.00 0.00 C ATOM 242 NZ LYS A 19 20.780 0.702 -7.166 1.00 0.00 N1+ ATOM 0 H LYS A 19 22.623 -0.479 -2.433 1.00 0.00 H new ATOM 0 HA LYS A 19 24.749 -1.446 -4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 19 24.482 1.445 -3.573 1.00 0.00 H new ATOM 0 HB3 LYS A 19 24.749 0.677 -5.126 1.00 0.00 H new ATOM 0 HG2 LYS A 19 22.085 0.739 -3.620 1.00 0.00 H new ATOM 0 HG3 LYS A 19 22.488 1.735 -5.005 1.00 0.00 H new ATOM 0 HD2 LYS A 19 22.883 -0.399 -6.346 1.00 0.00 H new ATOM 0 HD3 LYS A 19 22.306 -1.319 -4.970 1.00 0.00 H new ATOM 0 HE2 LYS A 19 20.272 -1.052 -6.074 1.00 0.00 H new ATOM 0 HE3 LYS A 19 20.242 0.422 -5.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 19.799 0.874 -7.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 21.255 1.612 -6.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 21.283 0.183 -7.914 1.00 0.00 H new ATOM 256 N PHE A 20 25.011 -0.095 -1.285 1.00 0.00 N ATOM 257 CA PHE A 20 25.871 0.145 -0.149 1.00 0.00 C ATOM 258 C PHE A 20 25.669 -0.967 0.864 1.00 0.00 C ATOM 259 O PHE A 20 24.823 -1.839 0.677 1.00 0.00 O ATOM 260 CB PHE A 20 25.534 1.496 0.485 1.00 0.00 C ATOM 261 CG PHE A 20 25.382 2.531 -0.604 1.00 0.00 C ATOM 262 CD1 PHE A 20 24.262 2.500 -1.442 1.00 0.00 C ATOM 263 CD2 PHE A 20 26.360 3.520 -0.776 1.00 0.00 C ATOM 264 CE1 PHE A 20 24.117 3.456 -2.454 1.00 0.00 C ATOM 265 CE2 PHE A 20 26.215 4.478 -1.787 1.00 0.00 C ATOM 266 CZ PHE A 20 25.094 4.446 -2.626 1.00 0.00 C ATOM 0 H PHE A 20 24.023 0.087 -1.106 1.00 0.00 H new ATOM 0 HA PHE A 20 26.912 0.162 -0.473 1.00 0.00 H new ATOM 0 HB2 PHE A 20 24.613 1.420 1.063 1.00 0.00 H new ATOM 0 HB3 PHE A 20 26.321 1.793 1.178 1.00 0.00 H new ATOM 0 HD1 PHE A 20 23.509 1.738 -1.308 1.00 0.00 H new ATOM 0 HD2 PHE A 20 27.225 3.543 -0.129 1.00 0.00 H new ATOM 0 HE1 PHE A 20 23.253 3.431 -3.102 1.00 0.00 H new ATOM 0 HE2 PHE A 20 26.967 5.241 -1.920 1.00 0.00 H new ATOM 0 HZ PHE A 20 24.982 5.185 -3.406 1.00 0.00 H new ATOM 276 N CYS A 21 26.451 -0.938 1.921 1.00 0.00 N ATOM 277 CA CYS A 21 26.347 -1.953 2.961 1.00 0.00 C ATOM 278 C CYS A 21 26.413 -3.350 2.352 1.00 0.00 C ATOM 279 O CYS A 21 26.790 -3.455 1.196 1.00 0.00 O ATOM 280 CB CYS A 21 25.025 -1.781 3.718 1.00 0.00 C ATOM 281 SG CYS A 21 23.685 -2.590 2.804 1.00 0.00 S ATOM 282 OXT CYS A 21 26.086 -4.296 3.050 1.00 0.00 O ATOM 0 H CYS A 21 27.165 -0.228 2.088 1.00 0.00 H new ATOM 0 HA CYS A 21 27.181 -1.834 3.652 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.108 -2.211 4.716 1.00 0.00 H new ATOM 0 HB3 CYS A 21 24.803 -0.721 3.845 1.00 0.00 H new ATOM 0 HG CYS A 21 23.856 -2.404 1.529 1.00 0.00 H new