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 X(o=0,f=-0.005) USER MOD Single : A 11 HIS : no HD1:sc= -0.0667 X(o=-0.067,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -5.28! C(o=-5.3!,f=-7.3!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -9.37! C(o=-11!,f=-9.4!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.225 -0.778 -2.777 1.00 0.00 N ATOM 154 CA HIS A 10 -4.203 0.140 -3.257 1.00 0.00 C ATOM 155 C HIS A 10 -3.471 0.630 -2.037 1.00 0.00 C ATOM 156 O HIS A 10 -2.258 0.819 -2.024 1.00 0.00 O ATOM 157 CB HIS A 10 -4.842 1.326 -3.979 1.00 0.00 C ATOM 158 CG HIS A 10 -5.121 0.969 -5.411 1.00 0.00 C ATOM 159 ND1 HIS A 10 -4.478 1.597 -6.467 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.985 0.067 -5.981 1.00 0.00 C ATOM 161 CE1 HIS A 10 -4.963 1.067 -7.606 1.00 0.00 C ATOM 162 NE2 HIS A 10 -5.884 0.130 -7.366 1.00 0.00 N ATOM 0 HA HIS A 10 -3.535 -0.356 -3.961 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.768 1.609 -3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.178 2.190 -3.934 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.644 -0.592 -5.435 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.645 1.364 -8.595 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.402 -0.421 -8.051 1.00 0.00 H new ATOM 171 N HIS A 11 -4.262 0.772 -0.994 1.00 0.00 N ATOM 172 CA HIS A 11 -3.788 1.186 0.303 1.00 0.00 C ATOM 173 C HIS A 11 -2.506 0.457 0.648 1.00 0.00 C ATOM 174 O HIS A 11 -1.576 1.024 1.220 1.00 0.00 O ATOM 175 CB HIS A 11 -4.850 0.805 1.321 1.00 0.00 C ATOM 176 CG HIS A 11 -5.685 2.005 1.678 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.225 2.180 2.942 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.080 3.101 0.946 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.911 3.337 2.932 1.00 0.00 C ATOM 180 NE2 HIS A 11 -6.852 3.941 1.743 1.00 0.00 N ATOM 0 H HIS A 11 -5.267 0.600 -1.028 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.597 2.259 0.305 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.486 0.018 0.916 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.377 0.403 2.217 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.829 3.282 -0.089 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.446 3.730 3.784 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.280 4.827 1.476 1.00 0.00 H new ATOM 189 N LEU A 12 -2.477 -0.808 0.288 1.00 0.00 N ATOM 190 CA LEU A 12 -1.313 -1.634 0.547 1.00 0.00 C ATOM 191 C LEU A 12 -0.285 -1.364 -0.518 1.00 0.00 C ATOM 192 O LEU A 12 0.894 -1.147 -0.237 1.00 0.00 O ATOM 193 CB LEU A 12 -1.694 -3.112 0.518 1.00 0.00 C ATOM 194 CG LEU A 12 -2.770 -3.392 1.569 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.572 -4.632 1.165 1.00 0.00 C ATOM 196 CD2 LEU A 12 -2.103 -3.629 2.931 1.00 0.00 C ATOM 0 H LEU A 12 -3.243 -1.288 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.912 -1.395 1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.061 -3.383 -0.472 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.815 -3.727 0.712 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.442 -2.537 1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.338 -4.830 1.915 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.046 -4.460 0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.904 -5.490 1.094 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.868 -3.829 3.681 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.430 -4.484 2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.536 -2.743 3.218 1.00 0.00 H new ATOM 208 N ALA A 13 -0.761 -1.349 -1.745 1.00 0.00 N ATOM 209 CA ALA A 13 0.106 -1.068 -2.883 1.00 0.00 C ATOM 210 C ALA A 13 0.829 0.240 -2.609 1.00 0.00 C ATOM 211 O ALA A 13 1.983 0.434 -2.987 1.00 0.00 O ATOM 212 CB ALA A 13 -0.716 -0.947 -4.169 1.00 0.00 C ATOM 0 H ALA A 13 -1.736 -1.526 -1.985 1.00 0.00 H new ATOM 0 HA ALA A 13 0.820 -1.881 -3.015 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.052 -0.737 -5.007 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.246 -1.882 -4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.436 -0.136 -4.065 1.00 0.00 H new ATOM 218 N HIS A 14 0.122 1.116 -1.918 1.00 0.00 N ATOM 219 CA HIS A 14 0.646 2.412 -1.537 1.00 0.00 C ATOM 220 C HIS A 14 1.780 2.226 -0.555 1.00 0.00 C ATOM 221 O HIS A 14 2.880 2.741 -0.748 1.00 0.00 O ATOM 222 CB HIS A 14 -0.480 3.226 -0.911 1.00 0.00 C ATOM 223 CG HIS A 14 0.019 4.083 0.218 1.00 0.00 C ATOM 224 ND1 HIS A 14 1.095 4.941 0.081 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.411 4.222 1.511 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.273 5.556 1.261 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.383 5.153 2.169 1.00 0.00 N ATOM 0 H HIS A 14 -0.834 0.947 -1.605 1.00 0.00 H new ATOM 0 HA HIS A 14 1.029 2.941 -2.410 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.940 3.857 -1.672 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.255 2.554 -0.543 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.241 3.689 1.952 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.043 6.288 1.452 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.303 5.462 3.138 1.00 0.00 H new ATOM 236 N LEU A 15 1.516 1.452 0.480 1.00 0.00 N ATOM 237 CA LEU A 15 2.543 1.166 1.457 1.00 0.00 C ATOM 238 C LEU A 15 3.672 0.536 0.713 1.00 0.00 C ATOM 239 O LEU A 15 4.848 0.747 0.997 1.00 0.00 O ATOM 240 CB LEU A 15 2.052 0.160 2.495 1.00 0.00 C ATOM 241 CG LEU A 15 1.305 0.845 3.639 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.703 2.176 3.185 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.179 -0.074 4.092 1.00 0.00 C ATOM 0 H LEU A 15 0.612 1.016 0.663 1.00 0.00 H new ATOM 0 HA LEU A 15 2.829 2.084 1.971 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.396 -0.566 2.015 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.901 -0.393 2.895 1.00 0.00 H new ATOM 0 HG LEU A 15 2.005 1.042 4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.178 2.641 4.019 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.499 2.838 2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.003 1.999 2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.368 0.396 4.909 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.500 -0.256 3.259 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.597 -1.021 4.433 1.00 0.00 H new ATOM 255 N ALA A 16 3.265 -0.241 -0.262 1.00 0.00 N ATOM 256 CA ALA A 16 4.214 -0.940 -1.106 1.00 0.00 C ATOM 257 C ALA A 16 4.983 0.064 -1.948 1.00 0.00 C ATOM 258 O ALA A 16 6.140 -0.160 -2.294 1.00 0.00 O ATOM 259 CB ALA A 16 3.487 -1.928 -2.024 1.00 0.00 C ATOM 0 H ALA A 16 2.286 -0.407 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 16 4.906 -1.493 -0.471 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.214 -2.444 -2.651 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.947 -2.656 -1.419 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.782 -1.387 -2.656 1.00 0.00 H new ATOM 265 N LEU A 17 4.319 1.163 -2.271 1.00 0.00 N ATOM 266 CA LEU A 17 4.917 2.216 -3.082 1.00 0.00 C ATOM 267 C LEU A 17 6.150 2.783 -2.403 1.00 0.00 C ATOM 268 O LEU A 17 7.213 2.891 -3.018 1.00 0.00 O ATOM 269 CB LEU A 17 3.870 3.310 -3.370 1.00 0.00 C ATOM 270 CG LEU A 17 4.285 4.667 -2.778 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.439 5.286 -3.585 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.078 5.605 -2.808 1.00 0.00 C ATOM 0 H LEU A 17 3.359 1.351 -1.982 1.00 0.00 H new ATOM 0 HA LEU A 17 5.240 1.795 -4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.735 3.409 -4.447 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.908 3.011 -2.954 1.00 0.00 H new ATOM 0 HG LEU A 17 4.626 4.520 -1.753 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.715 6.245 -3.148 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.299 4.616 -3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.122 5.436 -4.617 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.358 6.572 -2.391 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.745 5.737 -3.838 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.269 5.176 -2.217 1.00 0.00 H new ATOM 284 N HIS A 18 6.026 3.131 -1.137 1.00 0.00 N ATOM 285 CA HIS A 18 7.182 3.661 -0.434 1.00 0.00 C ATOM 286 C HIS A 18 8.104 2.528 -0.099 1.00 0.00 C ATOM 287 O HIS A 18 9.311 2.612 -0.301 1.00 0.00 O ATOM 288 CB HIS A 18 6.788 4.443 0.799 1.00 0.00 C ATOM 289 CG HIS A 18 6.093 3.604 1.825 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.769 3.311 2.002 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.756 3.043 2.905 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.600 2.592 3.184 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.828 2.454 3.685 1.00 0.00 N flip ATOM 0 H HIS A 18 5.169 3.061 -0.588 1.00 0.00 H new ATOM 0 HA HIS A 18 7.698 4.368 -1.084 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.680 4.885 1.243 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.135 5.266 0.508 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.820 3.072 3.088 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.675 2.226 3.603 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.039 1.962 4.553 1.00 0.00 H new ATOM 302 N LEU A 19 7.516 1.441 0.338 1.00 0.00 N ATOM 303 CA LEU A 19 8.306 0.248 0.616 1.00 0.00 C ATOM 304 C LEU A 19 9.148 -0.024 -0.613 1.00 0.00 C ATOM 305 O LEU A 19 10.269 -0.517 -0.537 1.00 0.00 O ATOM 306 CB LEU A 19 7.403 -0.959 0.857 1.00 0.00 C ATOM 307 CG LEU A 19 7.382 -1.311 2.342 1.00 0.00 C ATOM 308 CD1 LEU A 19 7.251 -0.034 3.172 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.191 -2.225 2.624 1.00 0.00 C ATOM 0 H LEU A 19 6.515 1.349 0.509 1.00 0.00 H new ATOM 0 HA LEU A 19 8.915 0.408 1.506 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.392 -0.741 0.513 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.760 -1.811 0.278 1.00 0.00 H new ATOM 0 HG LEU A 19 8.308 -1.820 2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.236 -0.289 4.232 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.098 0.621 2.968 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.325 0.478 2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.171 -2.480 3.684 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.267 -1.712 2.357 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.284 -3.136 2.033 1.00 0.00 H new ATOM 321 N ALA A 20 8.568 0.336 -1.750 1.00 0.00 N ATOM 322 CA ALA A 20 9.235 0.168 -3.039 1.00 0.00 C ATOM 323 C ALA A 20 10.327 1.200 -3.180 1.00 0.00 C ATOM 324 O ALA A 20 11.503 0.872 -3.318 1.00 0.00 O ATOM 325 CB ALA A 20 8.232 0.324 -4.190 1.00 0.00 C ATOM 0 H ALA A 20 7.636 0.747 -1.808 1.00 0.00 H new ATOM 0 HA ALA A 20 9.665 -0.833 -3.082 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.748 0.196 -5.142 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.450 -0.430 -4.096 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.785 1.317 -4.151 1.00 0.00 H new ATOM 331 N LEU A 21 9.920 2.455 -3.131 1.00 0.00 N ATOM 332 CA LEU A 21 10.866 3.557 -3.237 1.00 0.00 C ATOM 333 C LEU A 21 11.993 3.353 -2.243 1.00 0.00 C ATOM 334 O LEU A 21 13.164 3.532 -2.566 1.00 0.00 O ATOM 335 CB LEU A 21 10.165 4.892 -2.951 1.00 0.00 C ATOM 336 CG LEU A 21 9.934 5.655 -4.260 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.280 5.946 -4.920 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.073 4.816 -5.207 1.00 0.00 C ATOM 0 H LEU A 21 8.947 2.739 -3.019 1.00 0.00 H new ATOM 0 HA LEU A 21 11.268 3.581 -4.250 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.212 4.712 -2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.771 5.492 -2.273 1.00 0.00 H new ATOM 0 HG LEU A 21 9.420 6.592 -4.044 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.119 6.489 -5.851 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.891 6.550 -4.249 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.792 5.007 -5.131 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.913 5.364 -6.135 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.581 3.876 -5.424 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.111 4.609 -4.737 1.00 0.00 H new ATOM 350 N ALA A 22 11.622 2.960 -1.040 1.00 0.00 N ATOM 351 CA ALA A 22 12.600 2.713 0.008 1.00 0.00 C ATOM 352 C ALA A 22 13.594 1.659 -0.454 1.00 0.00 C ATOM 353 O ALA A 22 14.798 1.768 -0.213 1.00 0.00 O ATOM 354 CB ALA A 22 11.905 2.232 1.281 1.00 0.00 C ATOM 0 H ALA A 22 10.653 2.804 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 22 13.126 3.644 0.220 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.650 2.051 2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.203 2.993 1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.365 1.308 1.074 1.00 0.00 H new ATOM 360 N LEU A 23 13.073 0.652 -1.137 1.00 0.00 N ATOM 361 CA LEU A 23 13.901 -0.425 -1.665 1.00 0.00 C ATOM 362 C LEU A 23 14.668 0.079 -2.868 1.00 0.00 C ATOM 363 O LEU A 23 15.897 0.017 -2.916 1.00 0.00 O ATOM 364 CB LEU A 23 13.032 -1.614 -2.089 1.00 0.00 C ATOM 365 CG LEU A 23 12.606 -2.413 -0.852 1.00 0.00 C ATOM 366 CD1 LEU A 23 11.410 -3.299 -1.215 1.00 0.00 C ATOM 367 CD2 LEU A 23 13.775 -3.290 -0.382 1.00 0.00 C ATOM 0 H LEU A 23 12.078 0.556 -1.340 1.00 0.00 H new ATOM 0 HA LEU A 23 14.591 -0.750 -0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.152 -1.260 -2.625 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.586 -2.255 -2.774 1.00 0.00 H new ATOM 0 HG LEU A 23 12.325 -1.730 -0.050 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.102 -3.870 -0.340 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.582 -2.674 -1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.694 -3.984 -2.014 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.473 -3.858 0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.057 -3.978 -1.179 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.626 -2.657 -0.130 1.00 0.00 H new