USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 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 Set 1.1: A 10 HIS :FLIP no HD1:sc= -1.01 F(o=-2.4!,f=-1) USER MOD Set 1.2: A 11 HIS :FLIP no HD1:sc= -0.0177 F(o=-2.3,f=-1) USER MOD Single : A 14 HIS : no HD1:sc= -5.26! C(o=-5.3!,f=-8.4!) USER MOD Single : A 18 HIS : no HE2:sc= -11.6! C(o=-12!,f=-13!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.268 -1.184 -2.678 1.00 0.00 N ATOM 154 CA HIS A 10 -4.212 -0.316 -3.189 1.00 0.00 C ATOM 155 C HIS A 10 -3.528 0.337 -2.016 1.00 0.00 C ATOM 156 O HIS A 10 -2.331 0.598 -2.013 1.00 0.00 O ATOM 157 CB HIS A 10 -4.792 0.742 -4.113 1.00 0.00 C ATOM 158 CG HIS A 10 -5.019 2.041 -3.369 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.893 2.386 -2.363 1.00 0.00 N flip ATOM 160 CD2 HIS A 10 -4.281 3.185 -3.636 1.00 0.00 C flip ATOM 161 CE1 HIS A 10 -5.705 3.720 -2.013 1.00 0.00 C flip ATOM 162 NE2 HIS A 10 -4.723 4.155 -2.807 1.00 0.00 N flip ATOM 0 HA HIS A 10 -3.495 -0.904 -3.762 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.115 0.911 -4.950 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.734 0.388 -4.532 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.497 3.282 -4.372 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -6.238 4.282 -1.261 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.352 5.105 -2.789 1.00 0.00 H new ATOM 171 N HIS A 11 -4.333 0.548 -0.999 1.00 0.00 N ATOM 172 CA HIS A 11 -3.878 1.116 0.243 1.00 0.00 C ATOM 173 C HIS A 11 -2.577 0.458 0.645 1.00 0.00 C ATOM 174 O HIS A 11 -1.690 1.076 1.235 1.00 0.00 O ATOM 175 CB HIS A 11 -4.935 0.810 1.289 1.00 0.00 C ATOM 176 CG HIS A 11 -5.632 2.083 1.682 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.489 2.902 0.994 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 -5.449 2.678 2.921 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 -6.837 3.992 1.786 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 -6.182 3.809 2.938 1.00 0.00 N flip ATOM 0 H HIS A 11 -5.329 0.327 -1.014 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.720 2.190 0.147 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.656 0.094 0.894 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.475 0.350 2.163 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -4.832 2.304 3.725 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.494 4.809 1.527 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -6.231 4.447 3.732 1.00 0.00 H new ATOM 189 N LEU A 12 -2.477 -0.808 0.287 1.00 0.00 N ATOM 190 CA LEU A 12 -1.288 -1.585 0.580 1.00 0.00 C ATOM 191 C LEU A 12 -0.274 -1.312 -0.498 1.00 0.00 C ATOM 192 O LEU A 12 0.903 -1.082 -0.228 1.00 0.00 O ATOM 193 CB LEU A 12 -1.614 -3.080 0.625 1.00 0.00 C ATOM 194 CG LEU A 12 -2.244 -3.428 1.983 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.717 -3.005 2.000 1.00 0.00 C ATOM 196 CD2 LEU A 12 -2.156 -4.936 2.231 1.00 0.00 C ATOM 0 H LEU A 12 -3.206 -1.321 -0.208 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.894 -1.300 1.556 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.299 -3.338 -0.182 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.707 -3.665 0.472 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.701 -2.897 2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.156 -3.255 2.966 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.789 -1.930 1.836 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.255 -3.529 1.210 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.605 -5.173 3.196 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.690 -5.466 1.442 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.110 -5.244 2.232 1.00 0.00 H new ATOM 208 N ALA A 13 -0.772 -1.292 -1.720 1.00 0.00 N ATOM 209 CA ALA A 13 0.078 -0.990 -2.864 1.00 0.00 C ATOM 210 C ALA A 13 0.754 0.342 -2.595 1.00 0.00 C ATOM 211 O ALA A 13 1.879 0.592 -3.015 1.00 0.00 O ATOM 212 CB ALA A 13 -0.743 -0.906 -4.158 1.00 0.00 C ATOM 0 H ALA A 13 -1.748 -1.478 -1.948 1.00 0.00 H new ATOM 0 HA ALA A 13 0.814 -1.783 -2.995 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.082 -0.679 -4.994 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.240 -1.860 -4.336 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.491 -0.119 -4.064 1.00 0.00 H new ATOM 218 N HIS A 14 0.042 1.180 -1.861 1.00 0.00 N ATOM 219 CA HIS A 14 0.545 2.486 -1.484 1.00 0.00 C ATOM 220 C HIS A 14 1.704 2.315 -0.531 1.00 0.00 C ATOM 221 O HIS A 14 2.795 2.847 -0.744 1.00 0.00 O ATOM 222 CB HIS A 14 -0.575 3.290 -0.835 1.00 0.00 C ATOM 223 CG HIS A 14 -0.075 4.062 0.358 1.00 0.00 C ATOM 224 ND1 HIS A 14 1.091 4.815 0.328 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.582 4.207 1.626 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.238 5.381 1.543 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.245 5.042 2.372 1.00 0.00 N ATOM 0 H HIS A 14 -0.894 0.975 -1.513 1.00 0.00 H new ATOM 0 HA HIS A 14 0.893 3.024 -2.366 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.000 3.979 -1.564 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.376 2.618 -0.526 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.487 3.743 1.990 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.058 6.029 1.814 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.120 5.333 3.342 1.00 0.00 H new ATOM 236 N LEU A 15 1.473 1.531 0.503 1.00 0.00 N ATOM 237 CA LEU A 15 2.528 1.255 1.461 1.00 0.00 C ATOM 238 C LEU A 15 3.646 0.625 0.693 1.00 0.00 C ATOM 239 O LEU A 15 4.826 0.808 0.974 1.00 0.00 O ATOM 240 CB LEU A 15 2.050 0.257 2.519 1.00 0.00 C ATOM 241 CG LEU A 15 1.373 0.955 3.711 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.367 2.475 3.538 1.00 0.00 C ATOM 243 CD2 LEU A 15 -0.069 0.460 3.830 1.00 0.00 C ATOM 0 H LEU A 15 0.580 1.080 0.701 1.00 0.00 H new ATOM 0 HA LEU A 15 2.831 2.174 1.963 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.350 -0.444 2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.899 -0.326 2.876 1.00 0.00 H new ATOM 0 HG LEU A 15 1.937 0.715 4.612 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.881 2.937 4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.392 2.837 3.463 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.823 2.736 2.630 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.554 0.951 4.673 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.611 0.694 2.913 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.072 -0.618 3.988 1.00 0.00 H new ATOM 255 N ALA A 16 3.234 -0.114 -0.297 1.00 0.00 N ATOM 256 CA ALA A 16 4.180 -0.794 -1.161 1.00 0.00 C ATOM 257 C ALA A 16 4.901 0.224 -2.022 1.00 0.00 C ATOM 258 O ALA A 16 6.044 0.017 -2.429 1.00 0.00 O ATOM 259 CB ALA A 16 3.458 -1.810 -2.044 1.00 0.00 C ATOM 0 H ALA A 16 2.253 -0.266 -0.533 1.00 0.00 H new ATOM 0 HA ALA A 16 4.906 -1.325 -0.546 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.181 -2.312 -2.687 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.957 -2.547 -1.416 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.720 -1.297 -2.660 1.00 0.00 H new ATOM 265 N LEU A 17 4.211 1.316 -2.301 1.00 0.00 N ATOM 266 CA LEU A 17 4.760 2.380 -3.125 1.00 0.00 C ATOM 267 C LEU A 17 6.014 2.956 -2.502 1.00 0.00 C ATOM 268 O LEU A 17 7.051 3.056 -3.159 1.00 0.00 O ATOM 269 CB LEU A 17 3.688 3.463 -3.353 1.00 0.00 C ATOM 270 CG LEU A 17 4.041 4.796 -2.667 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.238 5.457 -3.364 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.830 5.732 -2.753 1.00 0.00 C ATOM 0 H LEU A 17 3.263 1.490 -1.967 1.00 0.00 H new ATOM 0 HA LEU A 17 5.046 1.970 -4.094 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.567 3.630 -4.423 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.730 3.106 -2.975 1.00 0.00 H new ATOM 0 HG LEU A 17 4.302 4.605 -1.626 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.474 6.398 -2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.101 4.793 -3.313 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.990 5.650 -4.408 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.068 6.680 -2.270 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.581 5.910 -3.799 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.979 5.273 -2.251 1.00 0.00 H new ATOM 284 N HIS A 18 5.928 3.328 -1.243 1.00 0.00 N ATOM 285 CA HIS A 18 7.097 3.886 -0.580 1.00 0.00 C ATOM 286 C HIS A 18 8.071 2.780 -0.313 1.00 0.00 C ATOM 287 O HIS A 18 9.274 2.918 -0.540 1.00 0.00 O ATOM 288 CB HIS A 18 6.705 4.584 0.701 1.00 0.00 C ATOM 289 CG HIS A 18 6.158 3.610 1.692 1.00 0.00 C ATOM 290 ND1 HIS A 18 6.956 2.915 2.584 1.00 0.00 N ATOM 291 CD2 HIS A 18 4.874 3.238 1.956 1.00 0.00 C ATOM 292 CE1 HIS A 18 6.143 2.163 3.347 1.00 0.00 C ATOM 293 NE2 HIS A 18 4.860 2.317 3.005 1.00 0.00 N ATOM 0 H HIS A 18 5.089 3.259 -0.668 1.00 0.00 H new ATOM 0 HA HIS A 18 7.563 4.631 -1.225 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.572 5.091 1.124 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.960 5.351 0.489 1.00 0.00 H new ATOM 0 HD1 HIS A 18 7.973 2.964 2.650 1.00 0.00 H new ATOM 0 HD2 HIS A 18 4.001 3.600 1.434 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.485 1.514 4.139 1.00 0.00 H new ATOM 302 N LEU A 19 7.531 1.663 0.122 1.00 0.00 N ATOM 303 CA LEU A 19 8.356 0.494 0.359 1.00 0.00 C ATOM 304 C LEU A 19 9.196 0.280 -0.884 1.00 0.00 C ATOM 305 O LEU A 19 10.346 -0.159 -0.827 1.00 0.00 O ATOM 306 CB LEU A 19 7.486 -0.744 0.583 1.00 0.00 C ATOM 307 CG LEU A 19 7.873 -1.444 1.882 1.00 0.00 C ATOM 308 CD1 LEU A 19 9.398 -1.508 2.010 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.291 -0.676 3.068 1.00 0.00 C ATOM 0 H LEU A 19 6.538 1.537 0.317 1.00 0.00 H new ATOM 0 HA LEU A 19 8.973 0.647 1.244 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.435 -0.455 0.618 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.600 -1.432 -0.255 1.00 0.00 H new ATOM 0 HG LEU A 19 7.475 -2.459 1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.664 -2.009 2.940 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.811 -2.063 1.168 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.806 -0.497 2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.567 -1.176 3.996 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.685 0.340 3.072 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.205 -0.644 2.983 1.00 0.00 H new ATOM 321 N ALA A 20 8.595 0.635 -2.011 1.00 0.00 N ATOM 322 CA ALA A 20 9.275 0.522 -3.301 1.00 0.00 C ATOM 323 C ALA A 20 10.475 1.437 -3.291 1.00 0.00 C ATOM 324 O ALA A 20 11.622 1.001 -3.424 1.00 0.00 O ATOM 325 CB ALA A 20 8.338 0.919 -4.445 1.00 0.00 C ATOM 0 H ALA A 20 7.645 1.002 -2.062 1.00 0.00 H new ATOM 0 HA ALA A 20 9.584 -0.512 -3.456 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.865 0.827 -5.395 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.468 0.262 -4.447 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.013 1.950 -4.308 1.00 0.00 H new ATOM 331 N LEU A 21 10.194 2.715 -3.103 1.00 0.00 N ATOM 332 CA LEU A 21 11.245 3.717 -3.032 1.00 0.00 C ATOM 333 C LEU A 21 12.311 3.235 -2.069 1.00 0.00 C ATOM 334 O LEU A 21 13.506 3.260 -2.363 1.00 0.00 O ATOM 335 CB LEU A 21 10.680 5.046 -2.526 1.00 0.00 C ATOM 336 CG LEU A 21 9.487 5.473 -3.383 1.00 0.00 C ATOM 337 CD1 LEU A 21 8.886 6.759 -2.815 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.949 5.721 -4.821 1.00 0.00 C ATOM 0 H LEU A 21 9.249 3.083 -2.997 1.00 0.00 H new ATOM 0 HA LEU A 21 11.666 3.867 -4.026 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.372 4.946 -1.485 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.453 5.814 -2.557 1.00 0.00 H new ATOM 0 HG LEU A 21 8.736 4.683 -3.375 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.036 7.064 -3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.554 6.584 -1.792 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.639 7.547 -2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.097 6.025 -5.429 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.702 6.509 -4.831 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.378 4.805 -5.228 1.00 0.00 H new ATOM 350 N ALA A 22 11.847 2.781 -0.915 1.00 0.00 N ATOM 351 CA ALA A 22 12.738 2.263 0.112 1.00 0.00 C ATOM 352 C ALA A 22 13.637 1.203 -0.500 1.00 0.00 C ATOM 353 O ALA A 22 14.860 1.278 -0.409 1.00 0.00 O ATOM 354 CB ALA A 22 11.929 1.658 1.265 1.00 0.00 C ATOM 0 H ALA A 22 10.858 2.761 -0.666 1.00 0.00 H new ATOM 0 HA ALA A 22 13.345 3.078 0.507 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.610 1.275 2.025 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.290 2.425 1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.311 0.843 0.888 1.00 0.00 H new ATOM 360 N LEU A 23 13.014 0.231 -1.141 1.00 0.00 N ATOM 361 CA LEU A 23 13.752 -0.844 -1.792 1.00 0.00 C ATOM 362 C LEU A 23 14.640 -0.273 -2.883 1.00 0.00 C ATOM 363 O LEU A 23 15.821 -0.599 -2.979 1.00 0.00 O ATOM 364 CB LEU A 23 12.778 -1.860 -2.410 1.00 0.00 C ATOM 365 CG LEU A 23 12.753 -3.149 -1.579 1.00 0.00 C ATOM 366 CD1 LEU A 23 14.159 -3.744 -1.518 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.268 -2.849 -0.160 1.00 0.00 C ATOM 0 H LEU A 23 12.000 0.161 -1.227 1.00 0.00 H new ATOM 0 HA LEU A 23 14.367 -1.346 -1.045 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.777 -1.431 -2.458 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.078 -2.085 -3.433 1.00 0.00 H new ATOM 0 HG LEU A 23 12.072 -3.860 -2.047 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.141 -4.660 -0.927 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.503 -3.970 -2.527 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.838 -3.027 -1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.254 -3.770 0.422 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.941 -2.133 0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.263 -2.430 -0.200 1.00 0.00 H new