USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 88 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 12 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.092) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.238) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.802 -1.790 0.042 1.00 0.00 N ATOM 195 CA GLY A 11 -2.805 -2.244 -0.962 1.00 0.00 C ATOM 196 C GLY A 11 -4.137 -2.524 -0.265 1.00 0.00 C ATOM 197 O GLY A 11 -5.144 -1.912 -0.564 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.938 -1.481 -1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.450 -3.143 -1.465 1.00 0.00 H new ATOM 201 N LYS A 12 -4.154 -3.444 0.660 1.00 0.00 N ATOM 202 CA LYS A 12 -5.426 -3.760 1.373 1.00 0.00 C ATOM 203 C LYS A 12 -5.985 -2.497 2.037 1.00 0.00 C ATOM 204 O LYS A 12 -7.176 -2.366 2.235 1.00 0.00 O ATOM 205 CB LYS A 12 -5.048 -4.801 2.428 1.00 0.00 C ATOM 206 CG LYS A 12 -6.046 -5.960 2.382 1.00 0.00 C ATOM 207 CD LYS A 12 -7.423 -5.468 2.832 1.00 0.00 C ATOM 208 CE LYS A 12 -7.488 -5.462 4.363 1.00 0.00 C ATOM 209 NZ LYS A 12 -7.809 -6.867 4.749 1.00 0.00 N ATOM 0 H LYS A 12 -3.344 -3.990 0.953 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.196 -4.132 0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.038 -5.169 2.246 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.048 -4.347 3.419 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.105 -6.363 1.371 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.709 -6.770 3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.607 -4.466 2.446 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.202 -6.114 2.427 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.540 -5.142 4.796 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.251 -4.771 4.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.705 -6.886 5.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.898 -7.451 3.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.047 -7.245 5.348 1.00 0.00 H new ATOM 223 N PHE A 13 -5.134 -1.568 2.379 1.00 0.00 N ATOM 224 CA PHE A 13 -5.620 -0.316 3.026 1.00 0.00 C ATOM 225 C PHE A 13 -6.238 0.612 1.978 1.00 0.00 C ATOM 226 O PHE A 13 -7.261 1.228 2.207 1.00 0.00 O ATOM 227 CB PHE A 13 -4.377 0.326 3.644 1.00 0.00 C ATOM 228 CG PHE A 13 -4.563 0.440 5.138 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.318 -0.667 5.959 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.980 1.651 5.702 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.492 -0.563 7.343 1.00 0.00 C ATOM 232 CE2 PHE A 13 -5.155 1.755 7.087 1.00 0.00 C ATOM 233 CZ PHE A 13 -4.910 0.648 7.908 1.00 0.00 C ATOM 0 H PHE A 13 -4.125 -1.622 2.239 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.389 -0.511 3.774 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.495 -0.274 3.421 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.210 1.312 3.211 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.995 -1.601 5.524 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.167 2.506 5.069 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.304 -1.417 7.976 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.479 2.689 7.522 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.043 0.728 8.977 1.00 0.00 H new ATOM 243 N LEU A 14 -5.628 0.717 0.829 1.00 0.00 N ATOM 244 CA LEU A 14 -6.186 1.604 -0.233 1.00 0.00 C ATOM 245 C LEU A 14 -7.460 0.989 -0.814 1.00 0.00 C ATOM 246 O LEU A 14 -8.473 1.647 -0.951 1.00 0.00 O ATOM 247 CB LEU A 14 -5.098 1.687 -1.303 1.00 0.00 C ATOM 248 CG LEU A 14 -5.533 2.669 -2.393 1.00 0.00 C ATOM 249 CD1 LEU A 14 -5.532 4.091 -1.830 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.558 2.587 -3.570 1.00 0.00 C ATOM 0 H LEU A 14 -4.768 0.228 0.579 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.450 2.589 0.152 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.158 2.013 -0.858 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.921 0.702 -1.735 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.537 2.414 -2.732 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.842 4.790 -2.607 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.225 4.151 -0.991 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.528 4.347 -1.491 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.867 3.286 -4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.555 2.843 -3.230 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.558 1.574 -3.972 1.00 0.00 H new ATOM 262 N HIS A 15 -7.420 -0.271 -1.151 1.00 0.00 N ATOM 263 CA HIS A 15 -8.628 -0.928 -1.718 1.00 0.00 C ATOM 264 C HIS A 15 -9.775 -0.838 -0.723 1.00 0.00 C ATOM 265 O HIS A 15 -10.875 -0.436 -1.046 1.00 0.00 O ATOM 266 CB HIS A 15 -8.212 -2.381 -1.927 1.00 0.00 C ATOM 267 CG HIS A 15 -9.037 -2.986 -3.029 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.394 -3.230 -2.889 1.00 0.00 N ATOM 269 CD2 HIS A 15 -8.710 -3.400 -4.297 1.00 0.00 C ATOM 270 CE1 HIS A 15 -10.830 -3.767 -4.043 1.00 0.00 C ATOM 271 NE2 HIS A 15 -9.844 -3.893 -4.935 1.00 0.00 N ATOM 0 H HIS A 15 -6.602 -0.873 -1.058 1.00 0.00 H new ATOM 0 HA HIS A 15 -8.969 -0.463 -2.643 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.153 -2.434 -2.180 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.348 -2.946 -1.005 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.723 -3.350 -4.733 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.853 -4.061 -4.226 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.908 -4.270 -5.881 1.00 0.00 H new ATOM 279 N SER A 16 -9.510 -1.205 0.489 1.00 0.00 N ATOM 280 CA SER A 16 -10.563 -1.148 1.541 1.00 0.00 C ATOM 281 C SER A 16 -11.106 0.275 1.653 1.00 0.00 C ATOM 282 O SER A 16 -12.164 0.510 2.200 1.00 0.00 O ATOM 283 CB SER A 16 -9.861 -1.562 2.834 1.00 0.00 C ATOM 284 OG SER A 16 -10.551 -1.002 3.942 1.00 0.00 O ATOM 0 H SER A 16 -8.602 -1.546 0.805 1.00 0.00 H new ATOM 0 HA SER A 16 -11.409 -1.798 1.319 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.837 -2.649 2.917 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.826 -1.220 2.825 1.00 0.00 H new ATOM 0 HG SER A 16 -10.104 -1.267 4.773 1.00 0.00 H new ATOM 290 N ALA A 17 -10.385 1.221 1.131 1.00 0.00 N ATOM 291 CA ALA A 17 -10.851 2.636 1.192 1.00 0.00 C ATOM 292 C ALA A 17 -11.896 2.883 0.103 1.00 0.00 C ATOM 293 O ALA A 17 -12.841 3.623 0.292 1.00 0.00 O ATOM 294 CB ALA A 17 -9.599 3.480 0.944 1.00 0.00 C ATOM 0 H ALA A 17 -9.490 1.079 0.663 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.317 2.882 2.146 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.861 4.538 0.974 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.859 3.268 1.715 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.184 3.236 -0.034 1.00 0.00 H new ATOM 300 N LYS A 18 -11.738 2.262 -1.035 1.00 0.00 N ATOM 301 CA LYS A 18 -12.729 2.456 -2.135 1.00 0.00 C ATOM 302 C LYS A 18 -14.032 1.738 -1.792 1.00 0.00 C ATOM 303 O LYS A 18 -15.090 2.060 -2.296 1.00 0.00 O ATOM 304 CB LYS A 18 -12.083 1.832 -3.373 1.00 0.00 C ATOM 305 CG LYS A 18 -10.613 2.249 -3.454 1.00 0.00 C ATOM 306 CD LYS A 18 -10.166 2.255 -4.917 1.00 0.00 C ATOM 307 CE LYS A 18 -9.558 0.897 -5.272 1.00 0.00 C ATOM 308 NZ LYS A 18 -9.571 0.848 -6.760 1.00 0.00 N ATOM 0 H LYS A 18 -10.967 1.630 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.971 3.507 -2.293 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.161 0.746 -3.327 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.612 2.152 -4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.480 3.239 -3.018 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.996 1.561 -2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.015 2.466 -5.567 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.435 3.047 -5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.544 0.804 -4.883 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.140 0.080 -4.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.168 -0.056 -7.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.550 0.932 -7.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.004 1.633 -7.138 1.00 0.00 H new ATOM 322 N LYS A 19 -13.956 0.770 -0.930 1.00 0.00 N ATOM 323 CA LYS A 19 -15.177 0.015 -0.531 1.00 0.00 C ATOM 324 C LYS A 19 -15.427 0.187 0.970 1.00 0.00 C ATOM 325 O LYS A 19 -16.392 -0.314 1.510 1.00 0.00 O ATOM 326 CB LYS A 19 -14.864 -1.445 -0.859 1.00 0.00 C ATOM 327 CG LYS A 19 -16.130 -2.142 -1.362 1.00 0.00 C ATOM 328 CD LYS A 19 -15.914 -2.619 -2.800 1.00 0.00 C ATOM 329 CE LYS A 19 -17.250 -2.615 -3.545 1.00 0.00 C ATOM 330 NZ LYS A 19 -18.053 -3.689 -2.897 1.00 0.00 N ATOM 0 H LYS A 19 -13.094 0.464 -0.479 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.071 0.364 -1.048 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.082 -1.498 -1.617 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.484 -1.954 0.027 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.371 -2.989 -0.719 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.977 -1.457 -1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.201 -1.969 -3.307 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.488 -3.622 -2.802 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.745 -1.647 -3.463 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.110 -2.813 -4.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.859 -3.936 -3.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.457 -4.529 -2.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.405 -3.353 -1.978 1.00 0.00 H new ATOM 344 N PHE A 20 -14.559 0.893 1.645 1.00 0.00 N ATOM 345 CA PHE A 20 -14.738 1.099 3.110 1.00 0.00 C ATOM 346 C PHE A 20 -13.950 2.330 3.568 1.00 0.00 C ATOM 347 O PHE A 20 -13.687 2.501 4.741 1.00 0.00 O ATOM 348 CB PHE A 20 -14.175 -0.168 3.755 1.00 0.00 C ATOM 349 CG PHE A 20 -14.928 -0.464 5.029 1.00 0.00 C ATOM 350 CD1 PHE A 20 -16.325 -0.373 5.053 1.00 0.00 C ATOM 351 CD2 PHE A 20 -14.230 -0.831 6.185 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.024 -0.649 6.234 1.00 0.00 C ATOM 353 CE2 PHE A 20 -14.929 -1.107 7.367 1.00 0.00 C ATOM 354 CZ PHE A 20 -16.326 -1.016 7.391 1.00 0.00 C ATOM 0 H PHE A 20 -13.733 1.336 1.243 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.780 1.268 3.382 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.261 -1.008 3.066 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.114 -0.039 3.969 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.863 -0.090 4.160 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.152 -0.901 6.166 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.102 -0.579 6.253 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.391 -1.390 8.259 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.865 -1.229 8.302 1.00 0.00 H new