USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 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=-0.022) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS :FLIP no HD1:sc= -2.87! C(o=-4.1!,f=-2.9!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -8.48! C(o=-9.9!,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -4.924 -1.132 -2.838 1.00 0.00 N ATOM 154 CA HIS A 10 -4.081 0.042 -3.067 1.00 0.00 C ATOM 155 C HIS A 10 -3.482 0.458 -1.748 1.00 0.00 C ATOM 156 O HIS A 10 -2.304 0.788 -1.643 1.00 0.00 O ATOM 157 CB HIS A 10 -4.923 1.193 -3.597 1.00 0.00 C ATOM 158 CG HIS A 10 -4.913 1.198 -5.097 1.00 0.00 C ATOM 159 ND1 HIS A 10 -4.629 2.340 -5.820 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.166 0.216 -6.022 1.00 0.00 C ATOM 161 CE1 HIS A 10 -4.715 2.027 -7.126 1.00 0.00 C ATOM 162 NE2 HIS A 10 -5.043 0.742 -7.306 1.00 0.00 N ATOM 0 HA HIS A 10 -3.304 -0.202 -3.792 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.947 1.101 -3.234 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.535 2.140 -3.221 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.421 -0.807 -5.790 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.541 2.727 -7.930 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.174 0.254 -8.192 1.00 0.00 H new ATOM 171 N HIS A 11 -4.332 0.383 -0.748 1.00 0.00 N ATOM 172 CA HIS A 11 -3.974 0.686 0.621 1.00 0.00 C ATOM 173 C HIS A 11 -2.565 0.214 0.910 1.00 0.00 C ATOM 174 O HIS A 11 -1.722 0.938 1.450 1.00 0.00 O ATOM 175 CB HIS A 11 -4.936 -0.092 1.510 1.00 0.00 C ATOM 176 CG HIS A 11 -6.058 0.806 1.952 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.045 1.453 3.178 1.00 0.00 N ATOM 178 CD2 HIS A 11 -7.235 1.176 1.346 1.00 0.00 C ATOM 179 CE1 HIS A 11 -7.180 2.169 3.270 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.942 2.034 2.182 1.00 0.00 N ATOM 0 H HIS A 11 -5.307 0.106 -0.864 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.028 1.760 0.800 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.336 -0.949 0.967 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.407 -0.484 2.379 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.561 0.850 0.369 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.443 2.779 4.121 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.848 2.467 2.002 1.00 0.00 H new ATOM 189 N LEU A 12 -2.332 -1.017 0.525 1.00 0.00 N ATOM 190 CA LEU A 12 -1.036 -1.640 0.725 1.00 0.00 C ATOM 191 C LEU A 12 -0.119 -1.239 -0.400 1.00 0.00 C ATOM 192 O LEU A 12 1.025 -0.843 -0.174 1.00 0.00 O ATOM 193 CB LEU A 12 -1.178 -3.166 0.765 1.00 0.00 C ATOM 194 CG LEU A 12 -1.650 -3.620 2.155 1.00 0.00 C ATOM 195 CD1 LEU A 12 -0.654 -3.170 3.230 1.00 0.00 C ATOM 196 CD2 LEU A 12 -3.028 -3.023 2.457 1.00 0.00 C ATOM 0 H LEU A 12 -3.023 -1.613 0.069 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.619 -1.308 1.676 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.890 -3.492 0.007 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.223 -3.634 0.527 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.714 -4.708 2.162 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.002 -3.499 4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.323 -3.608 3.027 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.574 -2.083 3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.357 -3.349 3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.966 -1.935 2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.743 -3.360 1.707 1.00 0.00 H new ATOM 208 N ALA A 13 -0.640 -1.313 -1.610 1.00 0.00 N ATOM 209 CA ALA A 13 0.137 -0.924 -2.780 1.00 0.00 C ATOM 210 C ALA A 13 0.732 0.449 -2.525 1.00 0.00 C ATOM 211 O ALA A 13 1.805 0.790 -3.021 1.00 0.00 O ATOM 212 CB ALA A 13 -0.748 -0.879 -4.028 1.00 0.00 C ATOM 0 H ALA A 13 -1.587 -1.635 -1.812 1.00 0.00 H new ATOM 0 HA ALA A 13 0.926 -1.656 -2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.148 -0.586 -4.889 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.179 -1.865 -4.204 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.548 -0.154 -3.881 1.00 0.00 H new ATOM 218 N HIS A 14 0.014 1.216 -1.723 1.00 0.00 N ATOM 219 CA HIS A 14 0.430 2.553 -1.346 1.00 0.00 C ATOM 220 C HIS A 14 1.631 2.456 -0.434 1.00 0.00 C ATOM 221 O HIS A 14 2.698 3.007 -0.712 1.00 0.00 O ATOM 222 CB HIS A 14 -0.727 3.244 -0.642 1.00 0.00 C ATOM 223 CG HIS A 14 -0.228 4.309 0.294 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.361 4.454 1.651 1.00 0.00 N flip ATOM 225 CD2 HIS A 14 0.503 5.404 -0.137 1.00 0.00 C flip ATOM 226 CE1 HIS A 14 0.275 5.622 2.064 1.00 0.00 C flip ATOM 227 NE2 HIS A 14 0.777 6.158 0.947 1.00 0.00 N flip ATOM 0 H HIS A 14 -0.875 0.927 -1.315 1.00 0.00 H new ATOM 0 HA HIS A 14 0.706 3.133 -2.226 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.394 3.688 -1.381 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.310 2.510 -0.086 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.799 5.615 -1.154 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.347 6.011 3.069 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.303 7.031 0.918 1.00 0.00 H new ATOM 236 N LEU A 15 1.469 1.705 0.633 1.00 0.00 N ATOM 237 CA LEU A 15 2.580 1.495 1.539 1.00 0.00 C ATOM 238 C LEU A 15 3.689 0.907 0.721 1.00 0.00 C ATOM 239 O LEU A 15 4.869 1.185 0.915 1.00 0.00 O ATOM 240 CB LEU A 15 2.205 0.486 2.627 1.00 0.00 C ATOM 241 CG LEU A 15 1.492 1.153 3.809 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.140 2.606 3.492 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.209 0.380 4.107 1.00 0.00 C ATOM 0 H LEU A 15 0.600 1.238 0.892 1.00 0.00 H new ATOM 0 HA LEU A 15 2.861 2.434 2.016 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.560 -0.283 2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.105 -0.015 2.983 1.00 0.00 H new ATOM 0 HG LEU A 15 2.158 1.143 4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.635 3.053 4.348 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.052 3.163 3.277 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.481 2.640 2.624 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.309 0.844 4.946 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.437 0.395 3.229 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.456 -0.652 4.358 1.00 0.00 H new ATOM 255 N ALA A 16 3.261 0.091 -0.212 1.00 0.00 N ATOM 256 CA ALA A 16 4.179 -0.578 -1.112 1.00 0.00 C ATOM 257 C ALA A 16 4.860 0.437 -2.012 1.00 0.00 C ATOM 258 O ALA A 16 6.004 0.250 -2.423 1.00 0.00 O ATOM 259 CB ALA A 16 3.432 -1.603 -1.969 1.00 0.00 C ATOM 0 H ALA A 16 2.278 -0.129 -0.371 1.00 0.00 H new ATOM 0 HA ALA A 16 4.932 -1.094 -0.517 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.135 -2.097 -2.640 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.964 -2.345 -1.323 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.665 -1.097 -2.555 1.00 0.00 H new ATOM 265 N LEU A 17 4.140 1.506 -2.313 1.00 0.00 N ATOM 266 CA LEU A 17 4.662 2.558 -3.175 1.00 0.00 C ATOM 267 C LEU A 17 5.919 3.146 -2.581 1.00 0.00 C ATOM 268 O LEU A 17 6.948 3.230 -3.251 1.00 0.00 O ATOM 269 CB LEU A 17 3.590 3.647 -3.409 1.00 0.00 C ATOM 270 CG LEU A 17 4.162 5.069 -3.232 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.643 5.969 -4.351 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.719 5.647 -1.882 1.00 0.00 C ATOM 0 H LEU A 17 3.192 1.669 -1.974 1.00 0.00 H new ATOM 0 HA LEU A 17 4.916 2.126 -4.143 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.181 3.543 -4.414 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.765 3.499 -2.712 1.00 0.00 H new ATOM 0 HG LEU A 17 5.250 5.020 -3.267 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.047 6.974 -4.227 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.957 5.569 -5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.554 6.008 -4.311 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.127 6.651 -1.765 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.631 5.691 -1.845 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.084 5.010 -1.076 1.00 0.00 H new ATOM 284 N HIS A 18 5.855 3.546 -1.328 1.00 0.00 N ATOM 285 CA HIS A 18 7.044 4.110 -0.713 1.00 0.00 C ATOM 286 C HIS A 18 7.996 2.994 -0.411 1.00 0.00 C ATOM 287 O HIS A 18 9.201 3.094 -0.655 1.00 0.00 O ATOM 288 CB HIS A 18 6.697 4.887 0.535 1.00 0.00 C ATOM 289 CG HIS A 18 6.246 3.978 1.625 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.998 3.553 1.973 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 7.119 3.421 2.543 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 5.080 2.736 3.100 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.383 2.692 3.401 1.00 0.00 N flip ATOM 0 H HIS A 18 5.028 3.496 -0.733 1.00 0.00 H new ATOM 0 HA HIS A 18 7.513 4.814 -1.400 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.566 5.455 0.867 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.912 5.609 0.311 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.191 3.548 2.566 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.269 2.246 3.617 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.771 2.169 4.186 1.00 0.00 H new ATOM 302 N LEU A 19 7.434 1.905 0.073 1.00 0.00 N ATOM 303 CA LEU A 19 8.231 0.727 0.347 1.00 0.00 C ATOM 304 C LEU A 19 9.065 0.469 -0.884 1.00 0.00 C ATOM 305 O LEU A 19 10.202 0.003 -0.812 1.00 0.00 O ATOM 306 CB LEU A 19 7.342 -0.490 0.597 1.00 0.00 C ATOM 307 CG LEU A 19 7.666 -1.116 1.948 1.00 0.00 C ATOM 308 CD1 LEU A 19 9.184 -1.229 2.128 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.082 -0.251 3.065 1.00 0.00 C ATOM 0 H LEU A 19 6.440 1.811 0.283 1.00 0.00 H new ATOM 0 HA LEU A 19 8.842 0.890 1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.293 -0.194 0.568 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.488 -1.224 -0.195 1.00 0.00 H new ATOM 0 HG LEU A 19 7.229 -2.114 1.991 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.403 -1.678 3.097 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.599 -1.854 1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.631 -0.236 2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.314 -0.699 4.031 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.514 0.748 3.015 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.001 -0.185 2.946 1.00 0.00 H new ATOM 321 N ALA A 20 8.467 0.809 -2.012 1.00 0.00 N ATOM 322 CA ALA A 20 9.134 0.652 -3.301 1.00 0.00 C ATOM 323 C ALA A 20 10.376 1.512 -3.316 1.00 0.00 C ATOM 324 O ALA A 20 11.494 1.017 -3.461 1.00 0.00 O ATOM 325 CB ALA A 20 8.212 1.069 -4.450 1.00 0.00 C ATOM 0 H ALA A 20 7.524 1.195 -2.066 1.00 0.00 H new ATOM 0 HA ALA A 20 9.396 -0.397 -3.437 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.733 0.942 -5.399 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.317 0.447 -4.442 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.929 2.115 -4.328 1.00 0.00 H new ATOM 331 N LEU A 21 10.168 2.804 -3.140 1.00 0.00 N ATOM 332 CA LEU A 21 11.277 3.744 -3.104 1.00 0.00 C ATOM 333 C LEU A 21 12.338 3.214 -2.152 1.00 0.00 C ATOM 334 O LEU A 21 13.529 3.189 -2.469 1.00 0.00 O ATOM 335 CB LEU A 21 10.792 5.122 -2.636 1.00 0.00 C ATOM 336 CG LEU A 21 10.340 5.963 -3.836 1.00 0.00 C ATOM 337 CD1 LEU A 21 9.226 5.236 -4.587 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.814 7.313 -3.332 1.00 0.00 C ATOM 0 H LEU A 21 9.247 3.226 -3.020 1.00 0.00 H new ATOM 0 HA LEU A 21 11.698 3.851 -4.104 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.967 5.005 -1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.593 5.636 -2.104 1.00 0.00 H new ATOM 0 HG LEU A 21 11.184 6.120 -4.508 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.908 5.838 -5.439 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.594 4.273 -4.940 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.380 5.078 -3.919 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.491 7.917 -4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.971 7.148 -2.662 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.607 7.835 -2.796 1.00 0.00 H new ATOM 350 N ALA A 22 11.882 2.766 -0.990 1.00 0.00 N ATOM 351 CA ALA A 22 12.783 2.201 0.010 1.00 0.00 C ATOM 352 C ALA A 22 13.445 0.957 -0.564 1.00 0.00 C ATOM 353 O ALA A 22 14.645 0.733 -0.384 1.00 0.00 O ATOM 354 CB ALA A 22 12.010 1.842 1.287 1.00 0.00 C ATOM 0 H ALA A 22 10.900 2.782 -0.716 1.00 0.00 H new ATOM 0 HA ALA A 22 13.544 2.938 0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.697 1.422 2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.545 2.739 1.696 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.238 1.109 1.051 1.00 0.00 H new ATOM 360 N LEU A 23 12.652 0.165 -1.272 1.00 0.00 N ATOM 361 CA LEU A 23 13.149 -1.050 -1.902 1.00 0.00 C ATOM 362 C LEU A 23 14.225 -0.686 -2.910 1.00 0.00 C ATOM 363 O LEU A 23 15.291 -1.301 -2.956 1.00 0.00 O ATOM 364 CB LEU A 23 12.006 -1.782 -2.617 1.00 0.00 C ATOM 365 CG LEU A 23 12.028 -3.273 -2.261 1.00 0.00 C ATOM 366 CD1 LEU A 23 10.868 -3.980 -2.964 1.00 0.00 C ATOM 367 CD2 LEU A 23 13.348 -3.907 -2.711 1.00 0.00 C ATOM 0 H LEU A 23 11.659 0.343 -1.425 1.00 0.00 H new ATOM 0 HA LEU A 23 13.564 -1.706 -1.136 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.049 -1.346 -2.330 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.102 -1.657 -3.695 1.00 0.00 H new ATOM 0 HG LEU A 23 11.931 -3.379 -1.181 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.882 -5.040 -2.712 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.924 -3.542 -2.639 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.970 -3.862 -4.043 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.350 -4.966 -2.452 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.455 -3.797 -3.790 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.179 -3.410 -2.211 1.00 0.00 H new