USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 108 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 11 HIS : no HD1:sc=-0.00363 X(o=-0.0036,f=-0.0036) USER MOD Single : A 14 LYS NZ :NH3+ 147:sc= -2.93! (180deg=-5.15!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0507 X(o=-0.051,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 9 -2.976 3.024 4.277 1.00 0.00 N ATOM 145 CA ILE A 9 -2.571 2.029 3.300 1.00 0.00 C ATOM 146 C ILE A 9 -1.560 1.074 3.938 1.00 0.00 C ATOM 147 O ILE A 9 -1.002 0.211 3.261 1.00 0.00 O ATOM 148 CB ILE A 9 -2.058 2.705 2.026 1.00 0.00 C ATOM 149 CG1 ILE A 9 -3.219 3.227 1.177 1.00 0.00 C ATOM 150 CG2 ILE A 9 -1.146 1.767 1.235 1.00 0.00 C ATOM 151 CD1 ILE A 9 -4.088 2.074 0.669 1.00 0.00 C ATOM 0 HA ILE A 9 -3.427 1.429 2.992 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.457 3.567 2.316 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.827 3.912 1.768 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.830 3.794 0.331 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.796 2.273 0.335 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.291 1.487 1.850 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -1.700 0.871 0.955 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.906 2.472 0.068 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.483 1.404 0.059 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.495 1.524 1.517 1.00 0.00 H new ATOM 163 N VAL A 10 -1.355 1.261 5.233 1.00 0.00 N ATOM 164 CA VAL A 10 -0.420 0.428 5.971 1.00 0.00 C ATOM 165 C VAL A 10 -1.079 -0.919 6.280 1.00 0.00 C ATOM 166 O VAL A 10 -0.484 -1.971 6.053 1.00 0.00 O ATOM 167 CB VAL A 10 0.057 1.161 7.226 1.00 0.00 C ATOM 168 CG1 VAL A 10 0.747 0.199 8.195 1.00 0.00 C ATOM 169 CG2 VAL A 10 0.979 2.327 6.863 1.00 0.00 C ATOM 0 H VAL A 10 -1.820 1.977 5.791 1.00 0.00 H new ATOM 0 HA VAL A 10 0.468 0.227 5.371 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.820 1.570 7.728 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.076 0.746 9.078 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.047 -0.582 8.492 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.610 -0.253 7.706 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.304 2.831 7.773 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.850 1.949 6.327 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.441 3.033 6.230 1.00 0.00 H new ATOM 179 N HIS A 11 -2.298 -0.841 6.792 1.00 0.00 N ATOM 180 CA HIS A 11 -3.043 -2.041 7.134 1.00 0.00 C ATOM 181 C HIS A 11 -3.368 -2.824 5.860 1.00 0.00 C ATOM 182 O HIS A 11 -3.471 -4.049 5.890 1.00 0.00 O ATOM 183 CB HIS A 11 -4.291 -1.691 7.949 1.00 0.00 C ATOM 184 CG HIS A 11 -4.015 -0.821 9.151 1.00 0.00 C ATOM 185 ND1 HIS A 11 -3.126 -1.180 10.149 1.00 0.00 N ATOM 186 CD2 HIS A 11 -4.518 0.397 9.503 1.00 0.00 C ATOM 187 CE1 HIS A 11 -3.105 -0.215 11.057 1.00 0.00 C ATOM 188 NE2 HIS A 11 -3.969 0.761 10.654 1.00 0.00 N ATOM 0 H HIS A 11 -2.788 0.034 6.978 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.433 -2.684 7.769 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.005 -1.182 7.301 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.765 -2.614 8.283 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.241 0.968 8.940 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.509 -0.203 11.958 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.161 1.628 11.156 1.00 0.00 H new ATOM 196 N VAL A 12 -3.519 -2.084 4.771 1.00 0.00 N ATOM 197 CA VAL A 12 -3.829 -2.694 3.490 1.00 0.00 C ATOM 198 C VAL A 12 -2.610 -3.473 2.992 1.00 0.00 C ATOM 199 O VAL A 12 -2.650 -4.698 2.890 1.00 0.00 O ATOM 200 CB VAL A 12 -4.300 -1.625 2.502 1.00 0.00 C ATOM 201 CG1 VAL A 12 -4.981 -2.262 1.289 1.00 0.00 C ATOM 202 CG2 VAL A 12 -5.226 -0.617 3.185 1.00 0.00 C ATOM 0 H VAL A 12 -3.432 -1.068 4.750 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.648 -3.405 3.594 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.422 -1.085 2.148 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.306 -1.481 0.602 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.277 -2.921 0.781 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.845 -2.839 1.618 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.546 0.132 2.461 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.099 -1.135 3.581 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.693 -0.128 4.001 1.00 0.00 H new ATOM 212 N GLY A 13 -1.554 -2.729 2.695 1.00 0.00 N ATOM 213 CA GLY A 13 -0.326 -3.335 2.210 1.00 0.00 C ATOM 214 C GLY A 13 0.056 -4.553 3.054 1.00 0.00 C ATOM 215 O GLY A 13 0.521 -5.560 2.521 1.00 0.00 O ATOM 0 H GLY A 13 -1.524 -1.713 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.450 -3.634 1.169 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.480 -2.602 2.237 1.00 0.00 H new ATOM 219 N LYS A 14 -0.154 -4.420 4.355 1.00 0.00 N ATOM 220 CA LYS A 14 0.161 -5.498 5.277 1.00 0.00 C ATOM 221 C LYS A 14 -0.799 -6.665 5.039 1.00 0.00 C ATOM 222 O LYS A 14 -0.405 -7.826 5.136 1.00 0.00 O ATOM 223 CB LYS A 14 0.161 -4.986 6.719 1.00 0.00 C ATOM 224 CG LYS A 14 1.546 -4.471 7.119 1.00 0.00 C ATOM 225 CD LYS A 14 1.435 -3.317 8.117 1.00 0.00 C ATOM 226 CE LYS A 14 2.710 -2.471 8.121 1.00 0.00 C ATOM 227 NZ LYS A 14 2.846 -1.738 6.843 1.00 0.00 N ATOM 0 H LYS A 14 -0.538 -3.583 4.793 1.00 0.00 H new ATOM 0 HA LYS A 14 1.169 -5.872 5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.572 -4.187 6.825 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.141 -5.787 7.393 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.126 -5.282 7.559 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.084 -4.138 6.232 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.580 -2.691 7.861 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.253 -3.712 9.117 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.683 -1.765 8.951 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.579 -3.111 8.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.308 -0.822 7.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.422 -2.297 6.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.904 -1.579 6.432 1.00 0.00 H new ATOM 240 N THR A 15 -2.039 -6.317 4.732 1.00 0.00 N ATOM 241 CA THR A 15 -3.059 -7.321 4.480 1.00 0.00 C ATOM 242 C THR A 15 -2.633 -8.234 3.328 1.00 0.00 C ATOM 243 O THR A 15 -2.517 -9.446 3.503 1.00 0.00 O ATOM 244 CB THR A 15 -4.383 -6.598 4.225 1.00 0.00 C ATOM 245 OG1 THR A 15 -5.344 -7.373 4.935 1.00 0.00 O ATOM 246 CG2 THR A 15 -4.831 -6.694 2.765 1.00 0.00 C ATOM 0 H THR A 15 -2.361 -5.353 4.652 1.00 0.00 H new ATOM 0 HA THR A 15 -3.192 -7.976 5.341 1.00 0.00 H new ATOM 0 HB THR A 15 -4.284 -5.549 4.506 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.232 -6.974 4.825 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.775 -6.165 2.639 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.074 -6.245 2.122 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.963 -7.741 2.493 1.00 0.00 H new ATOM 254 N ILE A 16 -2.413 -7.617 2.176 1.00 0.00 N ATOM 255 CA ILE A 16 -2.003 -8.359 0.996 1.00 0.00 C ATOM 256 C ILE A 16 -0.812 -9.253 1.349 1.00 0.00 C ATOM 257 O ILE A 16 -0.867 -10.468 1.165 1.00 0.00 O ATOM 258 CB ILE A 16 -1.733 -7.406 -0.169 1.00 0.00 C ATOM 259 CG1 ILE A 16 -2.842 -6.358 -0.290 1.00 0.00 C ATOM 260 CG2 ILE A 16 -1.529 -8.178 -1.474 1.00 0.00 C ATOM 261 CD1 ILE A 16 -2.408 -5.026 0.323 1.00 0.00 C ATOM 0 H ILE A 16 -2.511 -6.612 2.035 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.806 -9.015 0.661 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.806 -6.871 0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.097 -6.213 -1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.742 -6.716 0.210 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.339 -7.476 -2.286 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.678 -8.851 -1.369 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.425 -8.758 -1.698 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.215 -4.300 0.223 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -2.177 -5.169 1.379 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.522 -4.658 -0.195 1.00 0.00 H new ATOM 273 N HIS A 17 0.236 -8.616 1.850 1.00 0.00 N ATOM 274 CA HIS A 17 1.438 -9.338 2.230 1.00 0.00 C ATOM 275 C HIS A 17 1.085 -10.422 3.250 1.00 0.00 C ATOM 276 O HIS A 17 1.861 -11.352 3.467 1.00 0.00 O ATOM 277 CB HIS A 17 2.514 -8.375 2.736 1.00 0.00 C ATOM 278 CG HIS A 17 2.886 -7.295 1.749 1.00 0.00 C ATOM 279 ND1 HIS A 17 3.390 -6.066 2.136 1.00 0.00 N ATOM 280 CD2 HIS A 17 2.821 -7.273 0.386 1.00 0.00 C ATOM 281 CE1 HIS A 17 3.616 -5.345 1.048 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.263 -6.094 -0.036 1.00 0.00 N ATOM 0 H HIS A 17 0.278 -7.608 2.002 1.00 0.00 H new ATOM 0 HA HIS A 17 1.860 -9.834 1.356 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.164 -7.907 3.656 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.408 -8.946 2.988 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.470 -8.078 -0.243 1.00 0.00 H new ATOM 0 HE1 HIS A 17 4.011 -4.340 1.023 1.00 0.00 H new ATOM 0 HE2 HIS A 17 3.328 -5.797 -1.010 1.00 0.00 H new ATOM 290 N ARG A 18 -0.087 -10.266 3.849 1.00 0.00 N ATOM 291 CA ARG A 18 -0.552 -11.220 4.842 1.00 0.00 C ATOM 292 C ARG A 18 -1.201 -12.424 4.157 1.00 0.00 C ATOM 293 O ARG A 18 -1.228 -13.520 4.716 1.00 0.00 O ATOM 294 CB ARG A 18 -1.564 -10.576 5.792 1.00 0.00 C ATOM 295 CG ARG A 18 -1.097 -10.686 7.246 1.00 0.00 C ATOM 296 CD ARG A 18 -2.052 -9.946 8.185 1.00 0.00 C ATOM 297 NE ARG A 18 -1.633 -10.142 9.591 1.00 0.00 N ATOM 298 CZ ARG A 18 -0.705 -9.388 10.216 1.00 0.00 C ATOM 299 NH1 ARG A 18 -0.089 -8.378 9.565 1.00 0.00 N ATOM 300 NH2 ARG A 18 -0.406 -9.653 11.475 1.00 0.00 N ATOM 0 H ARG A 18 -0.728 -9.494 3.666 1.00 0.00 H new ATOM 0 HA ARG A 18 0.313 -11.548 5.418 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.700 -9.527 5.528 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -2.534 -11.061 5.680 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.038 -11.735 7.534 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.093 -10.272 7.342 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.061 -8.883 7.944 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.069 -10.313 8.046 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.073 -10.894 10.121 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.324 -8.180 8.592 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.611 -7.813 10.046 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.874 -10.418 11.960 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.293 -9.092 11.962 1.00 0.00 H new ATOM 313 N LEU A 19 -1.707 -12.181 2.957 1.00 0.00 N ATOM 314 CA LEU A 19 -2.355 -13.231 2.190 1.00 0.00 C ATOM 315 C LEU A 19 -1.542 -13.506 0.923 1.00 0.00 C ATOM 316 O LEU A 19 -1.955 -14.298 0.077 1.00 0.00 O ATOM 317 CB LEU A 19 -3.817 -12.874 1.917 1.00 0.00 C ATOM 318 CG LEU A 19 -4.863 -13.735 2.629 1.00 0.00 C ATOM 319 CD1 LEU A 19 -5.517 -12.965 3.777 1.00 0.00 C ATOM 320 CD2 LEU A 19 -5.895 -14.274 1.637 1.00 0.00 C ATOM 0 H LEU A 19 -1.681 -11.271 2.497 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.381 -14.159 2.762 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -3.976 -11.834 2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.992 -12.939 0.843 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.358 -14.596 3.067 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.256 -13.599 4.266 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.755 -12.672 4.499 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.007 -12.074 3.385 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -6.627 -14.883 2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.401 -13.441 1.150 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.393 -14.883 0.885 1.00 0.00 H new ATOM 332 N VAL A 20 -0.402 -12.837 0.833 1.00 0.00 N ATOM 333 CA VAL A 20 0.472 -12.999 -0.316 1.00 0.00 C ATOM 334 C VAL A 20 0.723 -14.490 -0.555 1.00 0.00 C ATOM 335 O VAL A 20 0.466 -15.000 -1.645 1.00 0.00 O ATOM 336 CB VAL A 20 1.761 -12.203 -0.110 1.00 0.00 C ATOM 337 CG1 VAL A 20 2.430 -12.575 1.214 1.00 0.00 C ATOM 338 CG2 VAL A 20 2.722 -12.399 -1.284 1.00 0.00 C ATOM 0 H VAL A 20 -0.063 -12.181 1.537 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.001 -12.600 -1.214 1.00 0.00 H new ATOM 0 HB VAL A 20 1.497 -11.146 -0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.344 -11.994 1.335 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.751 -12.359 2.038 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.672 -13.638 1.213 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.630 -11.822 -1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.975 -13.455 -1.374 1.00 0.00 H new ATOM 0 HG23 VAL A 20 2.246 -12.060 -2.204 1.00 0.00 H new