USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 121 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= -0.0478 (180deg=-0.447) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 126 N LEU A 8 12.844 -1.985 0.880 1.00 0.00 N ATOM 127 CA LEU A 8 13.965 -2.338 0.018 1.00 0.00 C ATOM 128 C LEU A 8 15.049 -1.266 0.083 1.00 0.00 C ATOM 129 O LEU A 8 16.240 -1.577 0.099 1.00 0.00 O ATOM 130 CB LEU A 8 13.485 -2.500 -1.424 1.00 0.00 C ATOM 131 CG LEU A 8 12.503 -3.681 -1.511 1.00 0.00 C ATOM 132 CD1 LEU A 8 11.229 -3.244 -2.237 1.00 0.00 C ATOM 133 CD2 LEU A 8 13.150 -4.845 -2.272 1.00 0.00 C ATOM 0 HA LEU A 8 14.385 -3.282 0.366 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.999 -1.584 -1.761 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.335 -2.672 -2.084 1.00 0.00 H new ATOM 0 HG LEU A 8 12.252 -4.006 -0.501 1.00 0.00 H new ATOM 0 HD11 LEU A 8 10.537 -4.084 -2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.761 -2.426 -1.690 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.480 -2.910 -3.244 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.448 -5.677 -2.329 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.411 -4.521 -3.279 1.00 0.00 H new ATOM 0 HD23 LEU A 8 14.051 -5.166 -1.749 1.00 0.00 H new ATOM 145 N LEU A 9 14.632 -0.006 0.122 1.00 0.00 N ATOM 146 CA LEU A 9 15.585 1.102 0.182 1.00 0.00 C ATOM 147 C LEU A 9 16.486 0.965 1.401 1.00 0.00 C ATOM 148 O LEU A 9 17.700 1.155 1.308 1.00 0.00 O ATOM 149 CB LEU A 9 14.843 2.444 0.249 1.00 0.00 C ATOM 150 CG LEU A 9 15.655 3.519 -0.484 1.00 0.00 C ATOM 151 CD1 LEU A 9 15.559 3.297 -2.003 1.00 0.00 C ATOM 152 CD2 LEU A 9 15.100 4.903 -0.142 1.00 0.00 C ATOM 0 H LEU A 9 13.652 0.275 0.113 1.00 0.00 H new ATOM 0 HA LEU A 9 16.195 1.072 -0.721 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.856 2.348 -0.203 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.690 2.735 1.288 1.00 0.00 H new ATOM 0 HG LEU A 9 16.697 3.454 -0.172 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.137 4.063 -2.520 1.00 0.00 H new ATOM 0 HD12 LEU A 9 15.955 2.313 -2.253 1.00 0.00 H new ATOM 0 HD13 LEU A 9 14.516 3.358 -2.314 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.678 5.666 -0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 9 14.057 4.963 -0.452 1.00 0.00 H new ATOM 0 HD23 LEU A 9 15.169 5.067 0.933 1.00 0.00 H new ATOM 164 N LYS A 10 15.887 0.637 2.541 1.00 0.00 N ATOM 165 CA LYS A 10 16.652 0.487 3.778 1.00 0.00 C ATOM 166 C LYS A 10 17.716 -0.586 3.626 1.00 0.00 C ATOM 167 O LYS A 10 18.715 -0.569 4.335 1.00 0.00 O ATOM 168 CB LYS A 10 15.733 0.083 4.935 1.00 0.00 C ATOM 169 CG LYS A 10 14.735 1.204 5.243 1.00 0.00 C ATOM 170 CD LYS A 10 14.853 1.608 6.715 1.00 0.00 C ATOM 171 CE LYS A 10 14.606 0.384 7.609 1.00 0.00 C ATOM 172 NZ LYS A 10 14.063 0.828 8.918 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.885 0.471 2.636 1.00 0.00 H new ATOM 0 HA LYS A 10 17.120 1.448 3.989 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.196 -0.830 4.679 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.329 -0.136 5.821 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.930 2.064 4.603 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.720 0.870 5.027 1.00 0.00 H new ATOM 0 HD2 LYS A 10 15.843 2.020 6.911 1.00 0.00 H new ATOM 0 HD3 LYS A 10 14.131 2.391 6.946 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.906 -0.298 7.125 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.536 -0.165 7.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.896 -0.001 9.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.746 1.462 9.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.167 1.334 8.768 1.00 0.00 H new ATOM 186 N LYS A 11 17.476 -1.529 2.729 1.00 0.00 N ATOM 187 CA LYS A 11 18.402 -2.624 2.515 1.00 0.00 C ATOM 188 C LYS A 11 19.428 -2.274 1.442 1.00 0.00 C ATOM 189 O LYS A 11 20.574 -2.700 1.504 1.00 0.00 O ATOM 190 CB LYS A 11 17.625 -3.879 2.098 1.00 0.00 C ATOM 191 CG LYS A 11 16.934 -4.527 3.311 1.00 0.00 C ATOM 192 CD LYS A 11 16.387 -3.457 4.262 1.00 0.00 C ATOM 193 CE LYS A 11 15.308 -4.066 5.163 1.00 0.00 C ATOM 194 NZ LYS A 11 14.082 -4.323 4.362 1.00 0.00 N1+ ATOM 0 H LYS A 11 16.645 -1.556 2.137 1.00 0.00 H new ATOM 0 HA LYS A 11 18.934 -2.812 3.447 1.00 0.00 H new ATOM 0 HB2 LYS A 11 16.880 -3.617 1.347 1.00 0.00 H new ATOM 0 HB3 LYS A 11 18.305 -4.595 1.636 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.121 -5.169 2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 11 17.642 -5.164 3.841 1.00 0.00 H new ATOM 0 HD2 LYS A 11 17.195 -3.051 4.870 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.971 -2.628 3.690 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.669 -4.995 5.604 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.082 -3.389 5.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.252 -4.324 4.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.974 -3.578 3.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.162 -5.247 3.892 1.00 0.00 H new ATOM 208 N LEU A 12 18.996 -1.524 0.443 1.00 0.00 N ATOM 209 CA LEU A 12 19.875 -1.147 -0.660 1.00 0.00 C ATOM 210 C LEU A 12 20.907 -0.091 -0.269 1.00 0.00 C ATOM 211 O LEU A 12 21.987 -0.038 -0.853 1.00 0.00 O ATOM 212 CB LEU A 12 19.043 -0.600 -1.818 1.00 0.00 C ATOM 213 CG LEU A 12 18.327 -1.746 -2.531 1.00 0.00 C ATOM 214 CD1 LEU A 12 17.058 -1.215 -3.205 1.00 0.00 C ATOM 215 CD2 LEU A 12 19.251 -2.340 -3.597 1.00 0.00 C ATOM 0 H LEU A 12 18.045 -1.163 0.369 1.00 0.00 H new ATOM 0 HA LEU A 12 20.413 -2.050 -0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.314 0.120 -1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.686 -0.069 -2.520 1.00 0.00 H new ATOM 0 HG LEU A 12 18.063 -2.515 -1.805 1.00 0.00 H new ATOM 0 HD11 LEU A 12 16.547 -2.032 -3.714 1.00 0.00 H new ATOM 0 HD12 LEU A 12 16.397 -0.787 -2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 12 17.326 -0.447 -3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 12 18.741 -3.158 -4.106 1.00 0.00 H new ATOM 0 HD22 LEU A 12 19.514 -1.569 -4.321 1.00 0.00 H new ATOM 0 HD23 LEU A 12 20.158 -2.717 -3.124 1.00 0.00 H new ATOM 227 N ARG A 13 20.561 0.788 0.664 1.00 0.00 N ATOM 228 CA ARG A 13 21.470 1.877 1.032 1.00 0.00 C ATOM 229 C ARG A 13 22.804 1.399 1.625 1.00 0.00 C ATOM 230 O ARG A 13 23.862 1.790 1.131 1.00 0.00 O ATOM 231 CB ARG A 13 20.782 2.854 1.999 1.00 0.00 C ATOM 232 CG ARG A 13 20.145 2.101 3.168 1.00 0.00 C ATOM 233 CD ARG A 13 20.726 2.633 4.481 1.00 0.00 C ATOM 234 NE ARG A 13 19.915 2.202 5.612 1.00 0.00 N ATOM 235 CZ ARG A 13 18.887 2.929 6.047 1.00 0.00 C ATOM 236 NH1 ARG A 13 18.218 2.540 7.098 1.00 0.00 N1+ ATOM 237 NH2 ARG A 13 18.540 4.021 5.412 1.00 0.00 N ATOM 0 H ARG A 13 19.677 0.774 1.173 1.00 0.00 H new ATOM 0 HA ARG A 13 21.713 2.388 0.100 1.00 0.00 H new ATOM 0 HB2 ARG A 13 21.510 3.572 2.376 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.019 3.422 1.467 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.063 2.232 3.155 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.338 1.032 3.077 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.749 2.277 4.603 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.769 3.722 4.451 1.00 0.00 H new ATOM 0 HE ARG A 13 20.139 1.324 6.081 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.483 1.683 7.583 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.430 3.093 7.435 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.057 4.315 4.584 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.753 4.577 5.746 1.00 0.00 H new ATOM 251 N LEU A 14 22.782 0.583 2.680 1.00 0.00 N ATOM 252 CA LEU A 14 24.044 0.141 3.287 1.00 0.00 C ATOM 253 C LEU A 14 24.852 -0.756 2.351 1.00 0.00 C ATOM 254 O LEU A 14 25.995 -1.114 2.660 1.00 0.00 O ATOM 255 CB LEU A 14 23.811 -0.575 4.624 1.00 0.00 C ATOM 256 CG LEU A 14 22.629 -1.551 4.559 1.00 0.00 C ATOM 257 CD1 LEU A 14 21.305 -0.795 4.615 1.00 0.00 C ATOM 258 CD2 LEU A 14 22.693 -2.390 3.285 1.00 0.00 C ATOM 0 H LEU A 14 21.936 0.223 3.122 1.00 0.00 H new ATOM 0 HA LEU A 14 24.623 1.045 3.473 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.713 -1.118 4.906 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.627 0.165 5.403 1.00 0.00 H new ATOM 0 HG LEU A 14 22.692 -2.215 5.421 1.00 0.00 H new ATOM 0 HD11 LEU A 14 20.479 -1.504 4.568 1.00 0.00 H new ATOM 0 HD12 LEU A 14 21.247 -0.232 5.546 1.00 0.00 H new ATOM 0 HD13 LEU A 14 21.242 -0.108 3.771 1.00 0.00 H new ATOM 0 HD21 LEU A 14 21.846 -3.076 3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 14 22.657 -1.734 2.415 1.00 0.00 H new ATOM 0 HD23 LEU A 14 23.622 -2.960 3.271 1.00 0.00 H new ATOM 270 N LYS A 15 24.275 -1.124 1.212 1.00 0.00 N ATOM 271 CA LYS A 15 24.990 -1.973 0.269 1.00 0.00 C ATOM 272 C LYS A 15 25.869 -1.124 -0.645 1.00 0.00 C ATOM 273 O LYS A 15 27.009 -1.490 -0.928 1.00 0.00 O ATOM 274 CB LYS A 15 24.003 -2.793 -0.571 1.00 0.00 C ATOM 275 CG LYS A 15 23.954 -4.233 -0.048 1.00 0.00 C ATOM 276 CD LYS A 15 22.565 -4.832 -0.301 1.00 0.00 C ATOM 277 CE LYS A 15 21.875 -5.113 1.036 1.00 0.00 C ATOM 278 NZ LYS A 15 22.373 -6.397 1.596 1.00 0.00 N1+ ATOM 0 H LYS A 15 23.334 -0.854 0.924 1.00 0.00 H new ATOM 0 HA LYS A 15 25.622 -2.658 0.834 1.00 0.00 H new ATOM 0 HB2 LYS A 15 23.011 -2.345 -0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.307 -2.786 -1.618 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.715 -4.835 -0.543 1.00 0.00 H new ATOM 0 HG3 LYS A 15 24.178 -4.250 1.019 1.00 0.00 H new ATOM 0 HD2 LYS A 15 21.964 -4.143 -0.894 1.00 0.00 H new ATOM 0 HD3 LYS A 15 22.655 -5.754 -0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.070 -4.300 1.735 1.00 0.00 H new ATOM 0 HE3 LYS A 15 20.795 -5.160 0.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 21.903 -6.585 2.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.165 -7.169 0.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 23.401 -6.336 1.745 1.00 0.00 H new ATOM 292 N ILE A 16 25.344 0.005 -1.112 1.00 0.00 N ATOM 293 CA ILE A 16 26.099 0.868 -1.988 1.00 0.00 C ATOM 294 C ILE A 16 26.672 2.061 -1.229 1.00 0.00 C ATOM 295 O ILE A 16 27.747 2.562 -1.554 1.00 0.00 O ATOM 296 CB ILE A 16 25.201 1.321 -3.147 1.00 0.00 C ATOM 297 CG1 ILE A 16 24.673 2.753 -2.931 1.00 0.00 C ATOM 298 CG2 ILE A 16 24.015 0.360 -3.294 1.00 0.00 C ATOM 299 CD1 ILE A 16 23.545 2.750 -1.894 1.00 0.00 C ATOM 0 H ILE A 16 24.403 0.335 -0.895 1.00 0.00 H new ATOM 0 HA ILE A 16 26.946 0.314 -2.392 1.00 0.00 H new ATOM 0 HB ILE A 16 25.804 1.313 -4.055 1.00 0.00 H new ATOM 0 HG12 ILE A 16 25.483 3.401 -2.596 1.00 0.00 H new ATOM 0 HG13 ILE A 16 24.309 3.160 -3.874 1.00 0.00 H new ATOM 0 HG21 ILE A 16 23.382 0.687 -4.118 1.00 0.00 H new ATOM 0 HG22 ILE A 16 24.384 -0.645 -3.497 1.00 0.00 H new ATOM 0 HG23 ILE A 16 23.435 0.354 -2.371 1.00 0.00 H new ATOM 0 HD11 ILE A 16 23.180 3.767 -1.750 1.00 0.00 H new ATOM 0 HD12 ILE A 16 22.729 2.118 -2.246 1.00 0.00 H new ATOM 0 HD13 ILE A 16 23.922 2.362 -0.948 1.00 0.00 H new ATOM 311 N ALA A 17 25.944 2.513 -0.223 1.00 0.00 N ATOM 312 CA ALA A 17 26.378 3.660 0.569 1.00 0.00 C ATOM 313 C ALA A 17 27.487 3.276 1.542 1.00 0.00 C ATOM 314 O ALA A 17 27.836 4.062 2.425 1.00 0.00 O ATOM 315 CB ALA A 17 25.201 4.242 1.355 1.00 0.00 C ATOM 0 H ALA A 17 25.054 2.109 0.067 1.00 0.00 H new ATOM 0 HA ALA A 17 26.764 4.408 -0.124 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.541 5.096 1.940 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.424 4.564 0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.798 3.481 2.024 1.00 0.00 H new ATOM 321 N PHE A 18 28.044 2.079 1.382 1.00 0.00 N ATOM 322 CA PHE A 18 29.120 1.624 2.262 1.00 0.00 C ATOM 323 C PHE A 18 30.415 1.506 1.468 1.00 0.00 C ATOM 324 O PHE A 18 31.481 1.240 2.024 1.00 0.00 O ATOM 325 CB PHE A 18 28.760 0.264 2.881 1.00 0.00 C ATOM 326 CG PHE A 18 28.080 0.463 4.217 1.00 0.00 C ATOM 327 CD1 PHE A 18 27.052 1.408 4.356 1.00 0.00 C ATOM 328 CD2 PHE A 18 28.476 -0.304 5.320 1.00 0.00 C ATOM 329 CE1 PHE A 18 26.429 1.590 5.595 1.00 0.00 C ATOM 330 CE2 PHE A 18 27.851 -0.123 6.558 1.00 0.00 C ATOM 331 CZ PHE A 18 26.826 0.823 6.696 1.00 0.00 C ATOM 0 H PHE A 18 27.773 1.412 0.660 1.00 0.00 H new ATOM 0 HA PHE A 18 29.254 2.350 3.064 1.00 0.00 H new ATOM 0 HB2 PHE A 18 28.103 -0.287 2.209 1.00 0.00 H new ATOM 0 HB3 PHE A 18 29.661 -0.336 3.009 1.00 0.00 H new ATOM 0 HD1 PHE A 18 26.741 1.996 3.505 1.00 0.00 H new ATOM 0 HD2 PHE A 18 29.264 -1.035 5.215 1.00 0.00 H new ATOM 0 HE1 PHE A 18 25.642 2.322 5.702 1.00 0.00 H new ATOM 0 HE2 PHE A 18 28.159 -0.713 7.409 1.00 0.00 H new ATOM 0 HZ PHE A 18 26.343 0.960 7.652 1.00 0.00 H new