USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.143 X(o=-0.14,f=-0.62) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.819 -1.854 -0.396 1.00 0.00 N ATOM 195 CA GLY A 11 -2.981 -2.139 -1.284 1.00 0.00 C ATOM 196 C GLY A 11 -4.231 -2.343 -0.430 1.00 0.00 C ATOM 197 O GLY A 11 -5.145 -1.544 -0.449 1.00 0.00 O ATOM 0 HA2 GLY A 11 -3.133 -1.314 -1.980 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.786 -3.029 -1.883 1.00 0.00 H new ATOM 201 N LYS A 12 -4.276 -3.408 0.321 1.00 0.00 N ATOM 202 CA LYS A 12 -5.466 -3.665 1.179 1.00 0.00 C ATOM 203 C LYS A 12 -5.885 -2.378 1.889 1.00 0.00 C ATOM 204 O LYS A 12 -7.054 -2.129 2.109 1.00 0.00 O ATOM 205 CB LYS A 12 -5.005 -4.716 2.189 1.00 0.00 C ATOM 206 CG LYS A 12 -5.837 -5.987 2.011 1.00 0.00 C ATOM 207 CD LYS A 12 -5.172 -6.891 0.971 1.00 0.00 C ATOM 208 CE LYS A 12 -3.953 -7.576 1.594 1.00 0.00 C ATOM 209 NZ LYS A 12 -3.807 -8.857 0.848 1.00 0.00 N ATOM 0 H LYS A 12 -3.540 -4.112 0.378 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.328 -4.006 0.606 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.947 -4.937 2.044 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.115 -4.335 3.204 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.925 -6.513 2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.848 -5.731 1.693 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.881 -7.639 0.617 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.869 -6.304 0.104 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.060 -6.958 1.496 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.102 -7.754 2.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.990 -9.384 1.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.669 -9.427 0.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.660 -8.656 -0.162 1.00 0.00 H new ATOM 223 N PHE A 13 -4.939 -1.553 2.241 1.00 0.00 N ATOM 224 CA PHE A 13 -5.285 -0.278 2.927 1.00 0.00 C ATOM 225 C PHE A 13 -6.029 0.640 1.959 1.00 0.00 C ATOM 226 O PHE A 13 -7.090 1.150 2.259 1.00 0.00 O ATOM 227 CB PHE A 13 -3.944 0.333 3.331 1.00 0.00 C ATOM 228 CG PHE A 13 -4.095 1.031 4.660 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.522 2.363 4.707 1.00 0.00 C ATOM 230 CD2 PHE A 13 -3.811 0.344 5.846 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.664 3.009 5.940 1.00 0.00 C ATOM 232 CE2 PHE A 13 -3.953 0.990 7.080 1.00 0.00 C ATOM 233 CZ PHE A 13 -4.380 2.323 7.127 1.00 0.00 C ATOM 0 H PHE A 13 -3.943 -1.706 2.084 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.933 -0.428 3.791 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.183 -0.444 3.400 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.610 1.040 2.572 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.742 2.892 3.792 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.482 -0.684 5.809 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.993 4.037 5.976 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -3.733 0.461 7.995 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.490 2.822 8.079 1.00 0.00 H new ATOM 243 N LEU A 14 -5.482 0.846 0.793 1.00 0.00 N ATOM 244 CA LEU A 14 -6.159 1.722 -0.204 1.00 0.00 C ATOM 245 C LEU A 14 -7.432 1.042 -0.716 1.00 0.00 C ATOM 246 O LEU A 14 -8.369 1.689 -1.140 1.00 0.00 O ATOM 247 CB LEU A 14 -5.147 1.883 -1.339 1.00 0.00 C ATOM 248 CG LEU A 14 -4.568 3.298 -1.314 1.00 0.00 C ATOM 249 CD1 LEU A 14 -5.646 4.298 -1.729 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.085 3.628 0.100 1.00 0.00 C ATOM 0 H LEU A 14 -4.595 0.445 0.487 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.454 2.683 0.218 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.347 1.150 -1.233 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.628 1.693 -2.298 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.730 3.358 -2.008 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.233 5.307 -1.711 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.990 4.065 -2.737 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.485 4.237 -1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.672 4.637 0.117 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.923 3.567 0.794 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.315 2.916 0.397 1.00 0.00 H new ATOM 262 N HIS A 15 -7.468 -0.263 -0.680 1.00 0.00 N ATOM 263 CA HIS A 15 -8.673 -0.999 -1.164 1.00 0.00 C ATOM 264 C HIS A 15 -9.816 -0.870 -0.165 1.00 0.00 C ATOM 265 O HIS A 15 -10.901 -0.419 -0.483 1.00 0.00 O ATOM 266 CB HIS A 15 -8.226 -2.456 -1.261 1.00 0.00 C ATOM 267 CG HIS A 15 -9.172 -3.210 -2.153 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.486 -3.459 -1.790 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.015 -3.769 -3.398 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.064 -4.138 -2.797 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.211 -4.354 -3.803 1.00 0.00 N ATOM 0 H HIS A 15 -6.712 -0.854 -0.335 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.036 -0.609 -2.115 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.212 -2.511 -1.658 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.205 -2.908 -0.269 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.102 -3.756 -3.975 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.092 -4.468 -2.793 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.397 -4.842 -4.679 1.00 0.00 H new ATOM 279 N SER A 16 -9.571 -1.274 1.037 1.00 0.00 N ATOM 280 CA SER A 16 -10.626 -1.196 2.088 1.00 0.00 C ATOM 281 C SER A 16 -11.356 0.137 1.990 1.00 0.00 C ATOM 282 O SER A 16 -12.532 0.246 2.279 1.00 0.00 O ATOM 283 CB SER A 16 -9.877 -1.302 3.415 1.00 0.00 C ATOM 284 OG SER A 16 -10.763 -1.787 4.415 1.00 0.00 O ATOM 0 H SER A 16 -8.680 -1.660 1.348 1.00 0.00 H new ATOM 0 HA SER A 16 -11.375 -1.981 1.984 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.024 -1.973 3.312 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.483 -0.327 3.703 1.00 0.00 H new ATOM 0 HG SER A 16 -10.286 -1.858 5.268 1.00 0.00 H new ATOM 290 N ALA A 17 -10.658 1.144 1.576 1.00 0.00 N ATOM 291 CA ALA A 17 -11.281 2.490 1.443 1.00 0.00 C ATOM 292 C ALA A 17 -11.962 2.616 0.079 1.00 0.00 C ATOM 293 O ALA A 17 -12.911 3.357 -0.089 1.00 0.00 O ATOM 294 CB ALA A 17 -10.116 3.473 1.557 1.00 0.00 C ATOM 0 H ALA A 17 -9.672 1.098 1.320 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.044 2.675 2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.491 4.493 1.469 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.628 3.348 2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.398 3.280 0.760 1.00 0.00 H new ATOM 300 N LYS A 18 -11.482 1.895 -0.896 1.00 0.00 N ATOM 301 CA LYS A 18 -12.091 1.966 -2.254 1.00 0.00 C ATOM 302 C LYS A 18 -13.566 1.578 -2.196 1.00 0.00 C ATOM 303 O LYS A 18 -14.356 1.962 -3.035 1.00 0.00 O ATOM 304 CB LYS A 18 -11.299 0.959 -3.091 1.00 0.00 C ATOM 305 CG LYS A 18 -11.283 1.399 -4.557 1.00 0.00 C ATOM 306 CD LYS A 18 -10.811 0.233 -5.430 1.00 0.00 C ATOM 307 CE LYS A 18 -10.966 0.600 -6.908 1.00 0.00 C ATOM 308 NZ LYS A 18 -11.130 -0.703 -7.613 1.00 0.00 N ATOM 0 H LYS A 18 -10.691 1.257 -0.810 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.049 2.970 -2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.279 0.882 -2.714 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.747 -0.031 -3.004 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.279 1.718 -4.864 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.621 2.255 -4.684 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.769 0.000 -5.210 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.392 -0.661 -5.204 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.830 1.246 -7.066 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.093 1.140 -7.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.242 -0.534 -8.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.290 -1.294 -7.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.973 -1.191 -7.248 1.00 0.00 H new ATOM 322 N LYS A 19 -13.940 0.819 -1.212 1.00 0.00 N ATOM 323 CA LYS A 19 -15.368 0.399 -1.094 1.00 0.00 C ATOM 324 C LYS A 19 -15.927 0.760 0.286 1.00 0.00 C ATOM 325 O LYS A 19 -17.082 0.520 0.577 1.00 0.00 O ATOM 326 CB LYS A 19 -15.353 -1.117 -1.289 1.00 0.00 C ATOM 327 CG LYS A 19 -16.441 -1.511 -2.290 1.00 0.00 C ATOM 328 CD LYS A 19 -15.822 -2.346 -3.411 1.00 0.00 C ATOM 329 CE LYS A 19 -15.850 -1.545 -4.720 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.439 -1.512 -5.207 1.00 0.00 N ATOM 0 H LYS A 19 -13.322 0.468 -0.480 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.002 0.900 -1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.376 -1.439 -1.651 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.521 -1.619 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.224 -2.080 -1.788 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.911 -0.618 -2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.796 -2.612 -3.157 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.373 -3.279 -3.531 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -16.506 -2.016 -5.453 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.230 -0.537 -4.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.392 -0.979 -6.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.837 -1.051 -4.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.104 -2.484 -5.367 1.00 0.00 H new ATOM 344 N PHE A 20 -15.123 1.334 1.136 1.00 0.00 N ATOM 345 CA PHE A 20 -15.619 1.707 2.491 1.00 0.00 C ATOM 346 C PHE A 20 -14.733 2.799 3.091 1.00 0.00 C ATOM 347 O PHE A 20 -14.704 2.989 4.290 1.00 0.00 O ATOM 348 CB PHE A 20 -15.527 0.423 3.316 1.00 0.00 C ATOM 349 CG PHE A 20 -16.916 -0.019 3.710 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.862 0.929 4.118 1.00 0.00 C ATOM 351 CD2 PHE A 20 -17.260 -1.376 3.665 1.00 0.00 C ATOM 352 CE1 PHE A 20 -19.150 0.521 4.482 1.00 0.00 C ATOM 353 CE2 PHE A 20 -18.549 -1.784 4.028 1.00 0.00 C ATOM 354 CZ PHE A 20 -19.495 -0.835 4.436 1.00 0.00 C ATOM 0 H PHE A 20 -14.146 1.561 0.952 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.635 2.100 2.467 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.034 -0.359 2.738 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.921 0.592 4.206 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -17.598 1.976 4.152 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -16.531 -2.108 3.350 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -19.879 1.253 4.799 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -18.814 -2.830 3.993 1.00 0.00 H new ATOM 0 HZ PHE A 20 -20.490 -1.149 4.715 1.00 0.00 H new