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=-0.085) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -5.12! C(o=-5.1!,f=-5.3!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -7.9! C(o=-10!,f=-7.9!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.271 -0.934 -2.663 1.00 0.00 N ATOM 154 CA HIS A 10 -4.321 0.065 -3.125 1.00 0.00 C ATOM 155 C HIS A 10 -3.582 0.569 -1.915 1.00 0.00 C ATOM 156 O HIS A 10 -2.375 0.784 -1.922 1.00 0.00 O ATOM 157 CB HIS A 10 -5.040 1.224 -3.798 1.00 0.00 C ATOM 158 CG HIS A 10 -5.465 0.821 -5.183 1.00 0.00 C ATOM 159 ND1 HIS A 10 -4.553 0.648 -6.211 1.00 0.00 N ATOM 160 CD2 HIS A 10 -6.698 0.548 -5.722 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.243 0.284 -7.309 1.00 0.00 C ATOM 162 NE2 HIS A 10 -6.557 0.210 -7.065 1.00 0.00 N ATOM 0 HA HIS A 10 -3.640 -0.375 -3.854 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.911 1.515 -3.210 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.383 2.093 -3.847 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.635 0.589 -5.186 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.792 0.077 -8.268 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.296 -0.040 -7.722 1.00 0.00 H new ATOM 171 N HIS A 11 -4.355 0.698 -0.860 1.00 0.00 N ATOM 172 CA HIS A 11 -3.859 1.118 0.427 1.00 0.00 C ATOM 173 C HIS A 11 -2.522 0.457 0.700 1.00 0.00 C ATOM 174 O HIS A 11 -1.586 1.080 1.198 1.00 0.00 O ATOM 175 CB HIS A 11 -4.857 0.652 1.473 1.00 0.00 C ATOM 176 CG HIS A 11 -5.579 1.832 2.059 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.002 2.666 3.005 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.836 2.331 1.830 1.00 0.00 C ATOM 179 CE1 HIS A 11 -5.909 3.619 3.308 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.044 3.461 2.619 1.00 0.00 N ATOM 0 H HIS A 11 -5.358 0.511 -0.874 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.734 2.201 0.452 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.573 -0.036 1.023 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.341 0.104 2.261 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.556 1.912 1.142 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.739 4.413 4.020 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.881 4.042 2.662 1.00 0.00 H new ATOM 189 N LEU A 12 -2.458 -0.814 0.355 1.00 0.00 N ATOM 190 CA LEU A 12 -1.244 -1.590 0.548 1.00 0.00 C ATOM 191 C LEU A 12 -0.270 -1.260 -0.558 1.00 0.00 C ATOM 192 O LEU A 12 0.898 -0.956 -0.315 1.00 0.00 O ATOM 193 CB LEU A 12 -1.565 -3.087 0.522 1.00 0.00 C ATOM 194 CG LEU A 12 -2.587 -3.421 1.614 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.251 -4.761 1.298 1.00 0.00 C ATOM 196 CD2 LEU A 12 -1.879 -3.512 2.969 1.00 0.00 C ATOM 0 H LEU A 12 -3.231 -1.333 -0.061 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.806 -1.343 1.515 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.960 -3.366 -0.455 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.654 -3.666 0.675 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.344 -2.638 1.652 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.978 -4.999 2.075 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.757 -4.698 0.334 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.492 -5.543 1.259 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.607 -3.750 3.745 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.121 -4.294 2.931 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.405 -2.557 3.197 1.00 0.00 H new ATOM 208 N ALA A 13 -0.781 -1.291 -1.771 1.00 0.00 N ATOM 209 CA ALA A 13 0.029 -0.959 -2.938 1.00 0.00 C ATOM 210 C ALA A 13 0.721 0.370 -2.675 1.00 0.00 C ATOM 211 O ALA A 13 1.841 0.618 -3.117 1.00 0.00 O ATOM 212 CB ALA A 13 -0.851 -0.850 -4.186 1.00 0.00 C ATOM 0 H ALA A 13 -1.748 -1.541 -1.980 1.00 0.00 H new ATOM 0 HA ALA A 13 0.767 -1.743 -3.110 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.231 -0.602 -5.048 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.353 -1.802 -4.362 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.597 -0.069 -4.038 1.00 0.00 H new ATOM 218 N HIS A 14 0.024 1.205 -1.924 1.00 0.00 N ATOM 219 CA HIS A 14 0.526 2.512 -1.550 1.00 0.00 C ATOM 220 C HIS A 14 1.681 2.345 -0.586 1.00 0.00 C ATOM 221 O HIS A 14 2.779 2.861 -0.802 1.00 0.00 O ATOM 222 CB HIS A 14 -0.607 3.306 -0.914 1.00 0.00 C ATOM 223 CG HIS A 14 -0.098 4.188 0.187 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.931 5.097 0.003 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.478 4.307 1.499 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.132 5.721 1.180 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.299 5.274 2.127 1.00 0.00 N ATOM 0 H HIS A 14 -0.904 0.995 -1.558 1.00 0.00 H new ATOM 0 HA HIS A 14 0.886 3.052 -2.426 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.099 3.914 -1.673 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.357 2.621 -0.518 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.262 3.736 1.973 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.875 6.488 1.340 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.246 5.577 3.099 1.00 0.00 H new ATOM 236 N LEU A 15 1.444 1.574 0.452 1.00 0.00 N ATOM 237 CA LEU A 15 2.495 1.295 1.408 1.00 0.00 C ATOM 238 C LEU A 15 3.615 0.671 0.630 1.00 0.00 C ATOM 239 O LEU A 15 4.798 0.883 0.891 1.00 0.00 O ATOM 240 CB LEU A 15 2.021 0.273 2.445 1.00 0.00 C ATOM 241 CG LEU A 15 1.237 0.923 3.598 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.755 2.320 3.217 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.024 0.048 3.921 1.00 0.00 C ATOM 0 H LEU A 15 0.547 1.134 0.655 1.00 0.00 H new ATOM 0 HA LEU A 15 2.791 2.209 1.923 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.392 -0.471 1.956 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.884 -0.256 2.850 1.00 0.00 H new ATOM 0 HG LEU A 15 1.894 1.010 4.463 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.204 2.755 4.051 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.613 2.949 2.981 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.103 2.255 2.346 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.542 0.497 4.737 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.612 -0.032 3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.361 -0.946 4.216 1.00 0.00 H new ATOM 255 N ALA A 16 3.197 -0.102 -0.343 1.00 0.00 N ATOM 256 CA ALA A 16 4.129 -0.797 -1.204 1.00 0.00 C ATOM 257 C ALA A 16 4.894 0.201 -2.049 1.00 0.00 C ATOM 258 O ALA A 16 6.062 -0.006 -2.373 1.00 0.00 O ATOM 259 CB ALA A 16 3.386 -1.784 -2.109 1.00 0.00 C ATOM 0 H ALA A 16 2.214 -0.267 -0.561 1.00 0.00 H new ATOM 0 HA ALA A 16 4.831 -1.353 -0.582 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.101 -2.299 -2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.858 -2.514 -1.495 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.669 -1.243 -2.726 1.00 0.00 H new ATOM 265 N LEU A 17 4.223 1.281 -2.398 1.00 0.00 N ATOM 266 CA LEU A 17 4.832 2.313 -3.213 1.00 0.00 C ATOM 267 C LEU A 17 6.066 2.864 -2.537 1.00 0.00 C ATOM 268 O LEU A 17 7.133 2.936 -3.151 1.00 0.00 O ATOM 269 CB LEU A 17 3.806 3.423 -3.511 1.00 0.00 C ATOM 270 CG LEU A 17 4.403 4.832 -3.318 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.963 5.734 -4.470 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.895 5.427 -2.001 1.00 0.00 C ATOM 0 H LEU A 17 3.256 1.466 -2.130 1.00 0.00 H new ATOM 0 HA LEU A 17 5.146 1.879 -4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.447 3.319 -4.535 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.942 3.303 -2.857 1.00 0.00 H new ATOM 0 HG LEU A 17 5.491 4.761 -3.297 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.385 6.730 -4.334 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.315 5.317 -5.414 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.875 5.800 -4.486 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.317 6.423 -1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.807 5.494 -2.028 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.199 4.788 -1.172 1.00 0.00 H new ATOM 284 N HIS A 18 5.945 3.246 -1.283 1.00 0.00 N ATOM 285 CA HIS A 18 7.111 3.776 -0.599 1.00 0.00 C ATOM 286 C HIS A 18 8.019 2.644 -0.230 1.00 0.00 C ATOM 287 O HIS A 18 9.236 2.717 -0.412 1.00 0.00 O ATOM 288 CB HIS A 18 6.716 4.601 0.606 1.00 0.00 C ATOM 289 CG HIS A 18 6.165 3.764 1.713 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.895 3.332 1.963 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.937 3.339 2.782 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.862 2.652 3.177 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.120 2.684 3.629 1.00 0.00 N flip ATOM 0 H HIS A 18 5.088 3.204 -0.732 1.00 0.00 H new ATOM 0 HA HIS A 18 7.647 4.450 -1.268 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.585 5.150 0.968 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.973 5.341 0.309 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.997 3.502 2.912 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.005 2.197 3.651 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.424 2.264 4.507 1.00 0.00 H new ATOM 302 N LEU A 19 7.412 1.570 0.224 1.00 0.00 N ATOM 303 CA LEU A 19 8.181 0.376 0.545 1.00 0.00 C ATOM 304 C LEU A 19 9.058 0.070 -0.651 1.00 0.00 C ATOM 305 O LEU A 19 10.180 -0.425 -0.530 1.00 0.00 O ATOM 306 CB LEU A 19 7.259 -0.823 0.782 1.00 0.00 C ATOM 307 CG LEU A 19 7.236 -1.196 2.259 1.00 0.00 C ATOM 308 CD1 LEU A 19 8.660 -1.450 2.752 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.611 -0.056 3.064 1.00 0.00 C ATOM 0 H LEU A 19 6.407 1.492 0.379 1.00 0.00 H new ATOM 0 HA LEU A 19 8.764 0.551 1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.250 -0.585 0.445 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.600 -1.673 0.192 1.00 0.00 H new ATOM 0 HG LEU A 19 6.644 -2.102 2.391 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.637 -1.716 3.809 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.102 -2.267 2.181 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.258 -0.548 2.618 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.595 -0.323 4.121 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.200 0.851 2.928 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.592 0.118 2.718 1.00 0.00 H new ATOM 321 N ALA A 20 8.516 0.397 -1.812 1.00 0.00 N ATOM 322 CA ALA A 20 9.228 0.179 -3.070 1.00 0.00 C ATOM 323 C ALA A 20 10.398 1.137 -3.151 1.00 0.00 C ATOM 324 O ALA A 20 11.557 0.728 -3.237 1.00 0.00 O ATOM 325 CB ALA A 20 8.301 0.406 -4.263 1.00 0.00 C ATOM 0 H ALA A 20 7.590 0.813 -1.915 1.00 0.00 H new ATOM 0 HA ALA A 20 9.584 -0.851 -3.099 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.852 0.238 -5.189 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.462 -0.288 -4.209 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.927 1.430 -4.244 1.00 0.00 H new ATOM 331 N LEU A 21 10.071 2.416 -3.111 1.00 0.00 N ATOM 332 CA LEU A 21 11.085 3.459 -3.159 1.00 0.00 C ATOM 333 C LEU A 21 12.171 3.141 -2.152 1.00 0.00 C ATOM 334 O LEU A 21 13.362 3.256 -2.441 1.00 0.00 O ATOM 335 CB LEU A 21 10.462 4.821 -2.835 1.00 0.00 C ATOM 336 CG LEU A 21 10.048 5.530 -4.133 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.291 5.854 -4.967 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.113 4.626 -4.946 1.00 0.00 C ATOM 0 H LEU A 21 9.113 2.759 -3.045 1.00 0.00 H new ATOM 0 HA LEU A 21 11.511 3.501 -4.161 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.593 4.689 -2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.176 5.436 -2.287 1.00 0.00 H new ATOM 0 HG LEU A 21 9.529 6.454 -3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.991 6.357 -5.887 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.952 6.506 -4.396 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.815 4.930 -5.213 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.823 5.135 -5.865 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.628 3.697 -5.192 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.222 4.402 -4.359 1.00 0.00 H new ATOM 350 N ALA A 22 11.740 2.719 -0.971 1.00 0.00 N ATOM 351 CA ALA A 22 12.673 2.357 0.092 1.00 0.00 C ATOM 352 C ALA A 22 13.704 1.385 -0.455 1.00 0.00 C ATOM 353 O ALA A 22 14.911 1.566 -0.278 1.00 0.00 O ATOM 354 CB ALA A 22 11.928 1.711 1.270 1.00 0.00 C ATOM 0 H ALA A 22 10.756 2.619 -0.724 1.00 0.00 H new ATOM 0 HA ALA A 22 13.168 3.260 0.449 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.641 1.449 2.052 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.196 2.414 1.668 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.417 0.811 0.928 1.00 0.00 H new ATOM 360 N LEU A 23 13.208 0.370 -1.141 1.00 0.00 N ATOM 361 CA LEU A 23 14.076 -0.629 -1.748 1.00 0.00 C ATOM 362 C LEU A 23 14.847 0.017 -2.876 1.00 0.00 C ATOM 363 O LEU A 23 16.074 -0.086 -2.963 1.00 0.00 O ATOM 364 CB LEU A 23 13.241 -1.782 -2.309 1.00 0.00 C ATOM 365 CG LEU A 23 13.291 -2.982 -1.359 1.00 0.00 C ATOM 366 CD1 LEU A 23 12.011 -3.029 -0.526 1.00 0.00 C ATOM 367 CD2 LEU A 23 13.409 -4.272 -2.174 1.00 0.00 C ATOM 0 H LEU A 23 12.211 0.214 -1.293 1.00 0.00 H new ATOM 0 HA LEU A 23 14.760 -1.019 -0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.209 -1.460 -2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.618 -2.070 -3.290 1.00 0.00 H new ATOM 0 HG LEU A 23 14.153 -2.884 -0.699 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.048 -3.884 0.150 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.921 -2.111 0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.150 -3.126 -1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.445 -5.127 -1.499 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.546 -4.366 -2.833 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.320 -4.243 -2.771 1.00 0.00 H new