USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 118 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 HIS : no HD1:sc= -0.102 X(o=-0.1,f=-0.005) USER MOD Single : A 11 HIS : no HD1:sc= -0.0115 X(o=-0.012,f=-0.0053) USER MOD Single : A 14 HIS : no HD1:sc= -4.96! C(o=-5!,f=-6.4!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -9.73! C(o=-12!,f=-9.7!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.285 -0.894 -2.841 1.00 0.00 N ATOM 154 CA HIS A 10 -4.216 -0.005 -3.297 1.00 0.00 C ATOM 155 C HIS A 10 -3.515 0.519 -2.071 1.00 0.00 C ATOM 156 O HIS A 10 -2.301 0.686 -2.024 1.00 0.00 O ATOM 157 CB HIS A 10 -4.794 1.175 -4.074 1.00 0.00 C ATOM 158 CG HIS A 10 -4.932 0.816 -5.528 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.033 1.776 -6.526 1.00 0.00 N ATOM 160 CD2 HIS A 10 -4.997 -0.395 -6.168 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.156 1.130 -7.700 1.00 0.00 C ATOM 162 NE2 HIS A 10 -5.134 -0.197 -7.539 1.00 0.00 N ATOM 0 HA HIS A 10 -3.534 -0.549 -3.950 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.766 1.449 -3.665 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.146 2.045 -3.966 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.949 -1.358 -5.681 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.260 1.623 -8.655 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.203 -0.911 -8.265 1.00 0.00 H new ATOM 171 N HIS A 11 -4.333 0.735 -1.067 1.00 0.00 N ATOM 172 CA HIS A 11 -3.891 1.199 0.223 1.00 0.00 C ATOM 173 C HIS A 11 -2.606 0.500 0.624 1.00 0.00 C ATOM 174 O HIS A 11 -1.672 1.111 1.150 1.00 0.00 O ATOM 175 CB HIS A 11 -4.978 0.846 1.223 1.00 0.00 C ATOM 176 CG HIS A 11 -5.807 2.062 1.521 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.188 2.408 2.809 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.349 3.017 0.699 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.932 3.529 2.722 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.062 3.943 1.456 1.00 0.00 N ATOM 0 H HIS A 11 -5.341 0.590 -1.127 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.705 2.273 0.194 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.610 0.053 0.823 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.531 0.465 2.141 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -6.239 3.046 -0.375 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.370 4.032 3.571 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.572 4.759 1.119 1.00 0.00 H new ATOM 189 N LEU A 12 -2.576 -0.788 0.356 1.00 0.00 N ATOM 190 CA LEU A 12 -1.413 -1.594 0.676 1.00 0.00 C ATOM 191 C LEU A 12 -0.357 -1.361 -0.372 1.00 0.00 C ATOM 192 O LEU A 12 0.812 -1.115 -0.067 1.00 0.00 O ATOM 193 CB LEU A 12 -1.797 -3.076 0.701 1.00 0.00 C ATOM 194 CG LEU A 12 -2.922 -3.299 1.711 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.438 -4.735 1.589 1.00 0.00 C ATOM 196 CD2 LEU A 12 -2.392 -3.063 3.132 1.00 0.00 C ATOM 0 H LEU A 12 -3.341 -1.301 -0.082 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.030 -1.313 1.657 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.117 -3.396 -0.291 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.931 -3.682 0.967 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.735 -2.602 1.509 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.241 -4.896 2.309 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.817 -4.901 0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.625 -5.432 1.791 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.195 -3.222 3.851 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.578 -3.759 3.337 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.025 -2.040 3.218 1.00 0.00 H new ATOM 208 N ALA A 13 -0.799 -1.412 -1.611 1.00 0.00 N ATOM 209 CA ALA A 13 0.092 -1.182 -2.743 1.00 0.00 C ATOM 210 C ALA A 13 0.789 0.147 -2.544 1.00 0.00 C ATOM 211 O ALA A 13 1.924 0.354 -2.973 1.00 0.00 O ATOM 212 CB ALA A 13 -0.694 -1.166 -4.055 1.00 0.00 C ATOM 0 H ALA A 13 -1.767 -1.610 -1.866 1.00 0.00 H new ATOM 0 HA ALA A 13 0.824 -1.988 -2.798 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.011 -0.993 -4.886 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.195 -2.124 -4.191 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.437 -0.369 -4.024 1.00 0.00 H new ATOM 218 N HIS A 14 0.085 1.031 -1.864 1.00 0.00 N ATOM 219 CA HIS A 14 0.597 2.346 -1.552 1.00 0.00 C ATOM 220 C HIS A 14 1.739 2.216 -0.566 1.00 0.00 C ATOM 221 O HIS A 14 2.838 2.729 -0.785 1.00 0.00 O ATOM 222 CB HIS A 14 -0.530 3.182 -0.971 1.00 0.00 C ATOM 223 CG HIS A 14 0.004 4.210 -0.008 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.879 5.213 -0.398 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.196 4.390 1.339 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.172 5.945 0.696 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.546 5.483 1.781 1.00 0.00 N ATOM 0 H HIS A 14 -0.857 0.856 -1.514 1.00 0.00 H new ATOM 0 HA HIS A 14 0.973 2.835 -2.451 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.072 3.679 -1.776 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.242 2.534 -0.460 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.832 3.777 1.961 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.832 6.800 0.695 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.600 5.852 2.731 1.00 0.00 H new ATOM 236 N LEU A 15 1.490 1.478 0.495 1.00 0.00 N ATOM 237 CA LEU A 15 2.534 1.234 1.473 1.00 0.00 C ATOM 238 C LEU A 15 3.662 0.583 0.733 1.00 0.00 C ATOM 239 O LEU A 15 4.844 0.802 0.998 1.00 0.00 O ATOM 240 CB LEU A 15 2.050 0.253 2.543 1.00 0.00 C ATOM 241 CG LEU A 15 1.259 0.949 3.657 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.680 2.273 3.173 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.109 0.032 4.078 1.00 0.00 C ATOM 0 H LEU A 15 0.591 1.043 0.702 1.00 0.00 H new ATOM 0 HA LEU A 15 2.825 2.167 1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.424 -0.509 2.078 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.908 -0.261 2.976 1.00 0.00 H new ATOM 0 HG LEU A 15 1.929 1.150 4.493 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.124 2.745 3.983 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.490 2.931 2.857 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.011 2.092 2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.466 0.510 4.871 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.539 -0.155 3.222 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.512 -0.913 4.442 1.00 0.00 H new ATOM 255 N ALA A 16 3.253 -0.221 -0.213 1.00 0.00 N ATOM 256 CA ALA A 16 4.196 -0.942 -1.042 1.00 0.00 C ATOM 257 C ALA A 16 4.950 0.033 -1.925 1.00 0.00 C ATOM 258 O ALA A 16 6.101 -0.203 -2.298 1.00 0.00 O ATOM 259 CB ALA A 16 3.467 -1.971 -1.908 1.00 0.00 C ATOM 0 H ALA A 16 2.272 -0.396 -0.433 1.00 0.00 H new ATOM 0 HA ALA A 16 4.902 -1.466 -0.397 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.190 -2.504 -2.525 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.943 -2.680 -1.267 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.748 -1.462 -2.550 1.00 0.00 H new ATOM 265 N LEU A 17 4.285 1.131 -2.256 1.00 0.00 N ATOM 266 CA LEU A 17 4.879 2.156 -3.105 1.00 0.00 C ATOM 267 C LEU A 17 6.120 2.738 -2.461 1.00 0.00 C ATOM 268 O LEU A 17 7.180 2.799 -3.088 1.00 0.00 O ATOM 269 CB LEU A 17 3.838 3.252 -3.420 1.00 0.00 C ATOM 270 CG LEU A 17 4.250 4.621 -2.851 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.367 5.230 -3.704 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.041 5.562 -2.866 1.00 0.00 C ATOM 0 H LEU A 17 3.334 1.336 -1.950 1.00 0.00 H new ATOM 0 HA LEU A 17 5.186 1.699 -4.046 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.711 3.332 -4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.872 2.964 -3.006 1.00 0.00 H new ATOM 0 HG LEU A 17 4.607 4.488 -1.830 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.652 6.199 -3.293 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.231 4.566 -3.700 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.014 5.359 -4.727 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.330 6.533 -2.463 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.688 5.685 -3.890 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.243 5.139 -2.255 1.00 0.00 H new ATOM 284 N HIS A 18 6.008 3.156 -1.217 1.00 0.00 N ATOM 285 CA HIS A 18 7.174 3.717 -0.550 1.00 0.00 C ATOM 286 C HIS A 18 8.124 2.613 -0.209 1.00 0.00 C ATOM 287 O HIS A 18 9.333 2.717 -0.426 1.00 0.00 O ATOM 288 CB HIS A 18 6.787 4.524 0.672 1.00 0.00 C ATOM 289 CG HIS A 18 6.149 3.689 1.737 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.852 3.303 1.921 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.851 3.223 2.837 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.736 2.609 3.125 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.969 2.589 3.635 1.00 0.00 N flip ATOM 0 H HIS A 18 5.155 3.123 -0.659 1.00 0.00 H new ATOM 0 HA HIS A 18 7.670 4.412 -1.228 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.675 5.008 1.079 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.099 5.316 0.376 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.908 3.345 3.021 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.842 2.180 3.552 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.214 2.147 4.521 1.00 0.00 H new ATOM 302 N LEU A 19 7.561 1.525 0.255 1.00 0.00 N ATOM 303 CA LEU A 19 8.372 0.349 0.539 1.00 0.00 C ATOM 304 C LEU A 19 9.214 0.083 -0.690 1.00 0.00 C ATOM 305 O LEU A 19 10.358 -0.378 -0.620 1.00 0.00 O ATOM 306 CB LEU A 19 7.476 -0.860 0.797 1.00 0.00 C ATOM 307 CG LEU A 19 7.437 -1.174 2.292 1.00 0.00 C ATOM 308 CD1 LEU A 19 7.336 0.123 3.088 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.221 -2.051 2.594 1.00 0.00 C ATOM 0 H LEU A 19 6.564 1.421 0.444 1.00 0.00 H new ATOM 0 HA LEU A 19 8.990 0.518 1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.468 -0.660 0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.849 -1.723 0.246 1.00 0.00 H new ATOM 0 HG LEU A 19 8.349 -1.700 2.574 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.308 -0.105 4.153 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.201 0.750 2.873 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.426 0.653 2.807 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.191 -2.277 3.660 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.311 -1.522 2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.293 -2.980 2.029 1.00 0.00 H new ATOM 321 N ALA A 20 8.618 0.420 -1.823 1.00 0.00 N ATOM 322 CA ALA A 20 9.292 0.265 -3.104 1.00 0.00 C ATOM 323 C ALA A 20 10.437 1.244 -3.168 1.00 0.00 C ATOM 324 O ALA A 20 11.603 0.867 -3.270 1.00 0.00 O ATOM 325 CB ALA A 20 8.333 0.530 -4.268 1.00 0.00 C ATOM 0 H ALA A 20 7.674 0.801 -1.883 1.00 0.00 H new ATOM 0 HA ALA A 20 9.656 -0.759 -3.189 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.864 0.407 -5.212 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.503 -0.175 -4.224 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.948 1.547 -4.198 1.00 0.00 H new ATOM 331 N LEU A 21 10.087 2.511 -3.073 1.00 0.00 N ATOM 332 CA LEU A 21 11.083 3.575 -3.087 1.00 0.00 C ATOM 333 C LEU A 21 12.183 3.241 -2.100 1.00 0.00 C ATOM 334 O LEU A 21 13.369 3.309 -2.414 1.00 0.00 O ATOM 335 CB LEU A 21 10.444 4.903 -2.692 1.00 0.00 C ATOM 336 CG LEU A 21 9.348 5.264 -3.691 1.00 0.00 C ATOM 337 CD1 LEU A 21 8.677 6.561 -3.252 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.965 5.444 -5.081 1.00 0.00 C ATOM 0 H LEU A 21 9.123 2.833 -2.985 1.00 0.00 H new ATOM 0 HA LEU A 21 11.494 3.663 -4.093 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.025 4.832 -1.688 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.200 5.688 -2.667 1.00 0.00 H new ATOM 0 HG LEU A 21 8.606 4.467 -3.729 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.893 6.824 -3.962 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.240 6.428 -2.262 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.418 7.360 -3.217 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.183 5.702 -5.795 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.706 6.243 -5.050 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.446 4.515 -5.389 1.00 0.00 H new ATOM 350 N ALA A 22 11.759 2.869 -0.905 1.00 0.00 N ATOM 351 CA ALA A 22 12.690 2.502 0.157 1.00 0.00 C ATOM 352 C ALA A 22 13.670 1.454 -0.354 1.00 0.00 C ATOM 353 O ALA A 22 14.839 1.441 0.030 1.00 0.00 O ATOM 354 CB ALA A 22 11.923 1.950 1.361 1.00 0.00 C ATOM 0 H ALA A 22 10.775 2.812 -0.642 1.00 0.00 H new ATOM 0 HA ALA A 22 13.242 3.390 0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.627 1.679 2.148 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.236 2.710 1.734 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.359 1.068 1.059 1.00 0.00 H new ATOM 360 N LEU A 23 13.179 0.593 -1.235 1.00 0.00 N ATOM 361 CA LEU A 23 14.007 -0.447 -1.826 1.00 0.00 C ATOM 362 C LEU A 23 14.751 0.127 -3.016 1.00 0.00 C ATOM 363 O LEU A 23 15.976 0.039 -3.102 1.00 0.00 O ATOM 364 CB LEU A 23 13.143 -1.634 -2.273 1.00 0.00 C ATOM 365 CG LEU A 23 13.657 -2.922 -1.609 1.00 0.00 C ATOM 366 CD1 LEU A 23 12.559 -3.988 -1.629 1.00 0.00 C ATOM 367 CD2 LEU A 23 14.879 -3.441 -2.374 1.00 0.00 C ATOM 0 H LEU A 23 12.211 0.595 -1.556 1.00 0.00 H new ATOM 0 HA LEU A 23 14.720 -0.803 -1.082 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.102 -1.462 -2.000 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.176 -1.733 -3.358 1.00 0.00 H new ATOM 0 HG LEU A 23 13.935 -2.706 -0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.928 -4.899 -1.157 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.688 -3.624 -1.084 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.278 -4.201 -2.660 1.00 0.00 H new ATOM 0 HD21 LEU A 23 15.243 -4.354 -1.903 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.599 -3.652 -3.406 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.666 -2.687 -2.358 1.00 0.00 H new