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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.0018) USER MOD Single : A 16 SER OG : rot 180:sc= -0.565 USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -0.107 (180deg=-0.823) USER MOD Single : A 19 LYS NZ :NH3+ 158:sc=-0.00941 (180deg=-0.0758) USER MOD ----------------------------------------------------------------- ATOM 194 N GLY A 11 -1.723 -1.847 0.262 1.00 0.00 N ATOM 195 CA GLY A 11 -2.593 -2.449 -0.789 1.00 0.00 C ATOM 196 C GLY A 11 -4.009 -2.648 -0.243 1.00 0.00 C ATOM 197 O GLY A 11 -4.956 -2.052 -0.717 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.620 -1.802 -1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.180 -3.405 -1.111 1.00 0.00 H new ATOM 201 N LYS A 12 -4.163 -3.483 0.748 1.00 0.00 N ATOM 202 CA LYS A 12 -5.520 -3.724 1.320 1.00 0.00 C ATOM 203 C LYS A 12 -6.118 -2.421 1.858 1.00 0.00 C ATOM 204 O LYS A 12 -7.317 -2.289 1.995 1.00 0.00 O ATOM 205 CB LYS A 12 -5.297 -4.717 2.461 1.00 0.00 C ATOM 206 CG LYS A 12 -4.419 -4.072 3.534 1.00 0.00 C ATOM 207 CD LYS A 12 -3.608 -5.155 4.247 1.00 0.00 C ATOM 208 CE LYS A 12 -3.539 -4.841 5.743 1.00 0.00 C ATOM 209 NZ LYS A 12 -2.182 -5.289 6.165 1.00 0.00 N ATOM 0 H LYS A 12 -3.408 -4.010 1.187 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.216 -4.104 0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.254 -5.015 2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.821 -5.622 2.082 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.750 -3.341 3.080 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.039 -3.535 4.252 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.068 -6.131 4.090 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.603 -5.206 3.829 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.680 -3.777 5.930 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.318 -5.368 6.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.057 -5.107 7.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.080 -6.307 5.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.461 -4.766 5.628 1.00 0.00 H new ATOM 223 N PHE A 13 -5.294 -1.459 2.169 1.00 0.00 N ATOM 224 CA PHE A 13 -5.825 -0.172 2.703 1.00 0.00 C ATOM 225 C PHE A 13 -6.466 0.650 1.582 1.00 0.00 C ATOM 226 O PHE A 13 -7.592 1.093 1.693 1.00 0.00 O ATOM 227 CB PHE A 13 -4.611 0.559 3.275 1.00 0.00 C ATOM 228 CG PHE A 13 -5.010 1.277 4.541 1.00 0.00 C ATOM 229 CD1 PHE A 13 -6.152 2.089 4.553 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.242 1.130 5.701 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.524 2.753 5.729 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.614 1.795 6.875 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.756 2.606 6.890 1.00 0.00 C ATOM 0 H PHE A 13 -4.279 -1.507 2.077 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.596 -0.332 3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.810 -0.150 3.483 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.225 1.271 2.546 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.744 2.203 3.657 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.362 0.504 5.691 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.404 3.379 5.740 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.020 1.683 7.770 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.044 3.117 7.797 1.00 0.00 H new ATOM 243 N LEU A 14 -5.761 0.862 0.504 1.00 0.00 N ATOM 244 CA LEU A 14 -6.340 1.661 -0.614 1.00 0.00 C ATOM 245 C LEU A 14 -7.613 0.991 -1.135 1.00 0.00 C ATOM 246 O LEU A 14 -8.559 1.648 -1.520 1.00 0.00 O ATOM 247 CB LEU A 14 -5.259 1.686 -1.696 1.00 0.00 C ATOM 248 CG LEU A 14 -4.915 3.137 -2.034 1.00 0.00 C ATOM 249 CD1 LEU A 14 -6.096 3.782 -2.759 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.627 3.907 -0.742 1.00 0.00 C ATOM 0 H LEU A 14 -4.813 0.518 0.349 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.616 2.668 -0.301 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.369 1.161 -1.349 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.609 1.166 -2.588 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.035 3.163 -2.676 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.853 4.817 -3.001 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.303 3.233 -3.678 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.976 3.757 -2.116 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.382 4.942 -0.982 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.507 3.882 -0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.787 3.446 -0.223 1.00 0.00 H new ATOM 262 N HIS A 15 -7.646 -0.313 -1.145 1.00 0.00 N ATOM 263 CA HIS A 15 -8.856 -1.025 -1.633 1.00 0.00 C ATOM 264 C HIS A 15 -10.000 -0.843 -0.645 1.00 0.00 C ATOM 265 O HIS A 15 -11.081 -0.410 -0.990 1.00 0.00 O ATOM 266 CB HIS A 15 -8.430 -2.486 -1.700 1.00 0.00 C ATOM 267 CG HIS A 15 -9.250 -3.206 -2.731 1.00 0.00 C ATOM 268 ND1 HIS A 15 -9.883 -4.402 -2.452 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.543 -2.920 -4.041 1.00 0.00 C ATOM 270 CE1 HIS A 15 -10.522 -4.794 -3.570 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.347 -3.925 -4.570 1.00 0.00 N ATOM 0 H HIS A 15 -6.884 -0.916 -0.835 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.209 -0.653 -2.595 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.371 -2.555 -1.950 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.558 -2.957 -0.726 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.202 -2.048 -4.579 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.105 -5.700 -3.649 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.722 -3.985 -5.517 1.00 0.00 H new ATOM 279 N SER A 16 -9.757 -1.169 0.582 1.00 0.00 N ATOM 280 CA SER A 16 -10.813 -1.023 1.623 1.00 0.00 C ATOM 281 C SER A 16 -11.334 0.410 1.634 1.00 0.00 C ATOM 282 O SER A 16 -12.524 0.657 1.657 1.00 0.00 O ATOM 283 CB SER A 16 -10.119 -1.366 2.941 1.00 0.00 C ATOM 284 OG SER A 16 -11.095 -1.513 3.963 1.00 0.00 O ATOM 0 H SER A 16 -8.866 -1.534 0.919 1.00 0.00 H new ATOM 0 HA SER A 16 -11.672 -1.669 1.444 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.546 -2.287 2.834 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.412 -0.580 3.208 1.00 0.00 H new ATOM 0 HG SER A 16 -10.652 -1.734 4.809 1.00 0.00 H new ATOM 290 N ALA A 17 -10.451 1.355 1.603 1.00 0.00 N ATOM 291 CA ALA A 17 -10.885 2.779 1.597 1.00 0.00 C ATOM 292 C ALA A 17 -11.801 3.025 0.398 1.00 0.00 C ATOM 293 O ALA A 17 -12.762 3.763 0.473 1.00 0.00 O ATOM 294 CB ALA A 17 -9.597 3.592 1.470 1.00 0.00 C ATOM 0 H ALA A 17 -9.442 1.208 1.581 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.441 3.053 2.494 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.837 4.655 1.459 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.946 3.376 2.317 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.088 3.325 0.544 1.00 0.00 H new ATOM 300 N LYS A 18 -11.512 2.395 -0.708 1.00 0.00 N ATOM 301 CA LYS A 18 -12.366 2.573 -1.916 1.00 0.00 C ATOM 302 C LYS A 18 -13.557 1.614 -1.856 1.00 0.00 C ATOM 303 O LYS A 18 -14.394 1.590 -2.736 1.00 0.00 O ATOM 304 CB LYS A 18 -11.456 2.226 -3.094 1.00 0.00 C ATOM 305 CG LYS A 18 -11.620 3.274 -4.198 1.00 0.00 C ATOM 306 CD LYS A 18 -11.493 2.597 -5.566 1.00 0.00 C ATOM 307 CE LYS A 18 -11.472 3.665 -6.665 1.00 0.00 C ATOM 308 NZ LYS A 18 -10.158 4.357 -6.518 1.00 0.00 N ATOM 0 H LYS A 18 -10.720 1.764 -0.827 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.771 3.582 -1.998 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.417 2.189 -2.765 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.704 1.237 -3.479 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.591 3.762 -4.110 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.862 4.051 -4.093 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.581 2.001 -5.606 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.327 1.914 -5.724 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.571 3.215 -7.653 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.300 4.365 -6.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.841 4.702 -7.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.260 5.161 -5.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.455 3.691 -6.138 1.00 0.00 H new ATOM 322 N LYS A 19 -13.637 0.819 -0.823 1.00 0.00 N ATOM 323 CA LYS A 19 -14.772 -0.141 -0.707 1.00 0.00 C ATOM 324 C LYS A 19 -14.956 -0.582 0.749 1.00 0.00 C ATOM 325 O LYS A 19 -15.041 -1.756 1.046 1.00 0.00 O ATOM 326 CB LYS A 19 -14.373 -1.333 -1.578 1.00 0.00 C ATOM 327 CG LYS A 19 -15.375 -1.482 -2.724 1.00 0.00 C ATOM 328 CD LYS A 19 -14.628 -1.530 -4.059 1.00 0.00 C ATOM 329 CE LYS A 19 -15.420 -0.750 -5.112 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.399 0.029 -5.866 1.00 0.00 N ATOM 0 H LYS A 19 -12.966 0.793 -0.055 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.716 0.302 -1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.368 -1.187 -1.975 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.350 -2.244 -0.979 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -15.961 -2.391 -2.591 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.076 -0.647 -2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.632 -1.102 -3.947 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.497 -2.564 -4.378 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.969 -1.423 -5.771 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.153 -0.092 -4.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.777 0.283 -6.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.165 0.895 -5.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.541 -0.547 -5.984 1.00 0.00 H new ATOM 344 N PHE A 20 -15.024 0.353 1.657 1.00 0.00 N ATOM 345 CA PHE A 20 -15.208 -0.012 3.091 1.00 0.00 C ATOM 346 C PHE A 20 -15.706 1.200 3.881 1.00 0.00 C ATOM 347 O PHE A 20 -15.551 1.269 5.085 1.00 0.00 O ATOM 348 CB PHE A 20 -13.822 -0.439 3.573 1.00 0.00 C ATOM 349 CG PHE A 20 -13.961 -1.382 4.741 1.00 0.00 C ATOM 350 CD1 PHE A 20 -14.101 -2.757 4.516 1.00 0.00 C ATOM 351 CD2 PHE A 20 -13.948 -0.885 6.049 1.00 0.00 C ATOM 352 CE1 PHE A 20 -14.228 -3.634 5.598 1.00 0.00 C ATOM 353 CE2 PHE A 20 -14.075 -1.761 7.131 1.00 0.00 C ATOM 354 CZ PHE A 20 -14.215 -3.136 6.907 1.00 0.00 C ATOM 0 H PHE A 20 -14.960 1.353 1.468 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.945 -0.804 3.227 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.278 -0.925 2.763 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.242 0.436 3.866 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.111 -3.140 3.506 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.840 0.175 6.223 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -14.336 -4.694 5.424 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.065 -1.377 8.140 1.00 0.00 H new ATOM 0 HZ PHE A 20 -14.313 -3.812 7.743 1.00 0.00 H new