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) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -6! C(o=-6!,f=-6.3!) USER MOD Single : A 18 HIS : no HE2:sc= -10! C(o=-10!,f=-9.7!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.385 -1.573 -2.344 1.00 0.00 N ATOM 154 CA HIS A 10 -4.645 -0.443 -2.900 1.00 0.00 C ATOM 155 C HIS A 10 -3.827 0.154 -1.779 1.00 0.00 C ATOM 156 O HIS A 10 -2.687 0.578 -1.948 1.00 0.00 O ATOM 157 CB HIS A 10 -5.607 0.614 -3.420 1.00 0.00 C ATOM 158 CG HIS A 10 -5.893 0.372 -4.879 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.065 0.852 -5.883 1.00 0.00 N ATOM 160 CD2 HIS A 10 -6.909 -0.297 -5.515 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.595 0.471 -7.063 1.00 0.00 C ATOM 162 NE2 HIS A 10 -6.720 -0.235 -6.894 1.00 0.00 N ATOM 0 HA HIS A 10 -4.014 -0.777 -3.724 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.535 0.586 -2.849 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.178 1.607 -3.284 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -7.730 -0.796 -5.021 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.165 0.706 -8.025 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.312 -0.640 -7.619 1.00 0.00 H new ATOM 171 N HIS A 11 -4.449 0.117 -0.622 1.00 0.00 N ATOM 172 CA HIS A 11 -3.859 0.579 0.611 1.00 0.00 C ATOM 173 C HIS A 11 -2.403 0.175 0.686 1.00 0.00 C ATOM 174 O HIS A 11 -1.525 0.955 1.052 1.00 0.00 O ATOM 175 CB HIS A 11 -4.603 -0.118 1.733 1.00 0.00 C ATOM 176 CG HIS A 11 -5.807 0.692 2.128 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.799 1.559 3.208 1.00 0.00 N ATOM 178 CD2 HIS A 11 -7.065 0.776 1.588 1.00 0.00 C ATOM 179 CE1 HIS A 11 -7.021 2.124 3.285 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.832 1.679 2.318 1.00 0.00 N ATOM 0 H HIS A 11 -5.397 -0.242 -0.511 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.924 1.665 0.678 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.912 -1.113 1.413 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.944 -0.249 2.592 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.409 0.224 0.726 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.309 2.846 4.034 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.803 1.944 2.152 1.00 0.00 H new ATOM 189 N LEU A 12 -2.177 -1.070 0.331 1.00 0.00 N ATOM 190 CA LEU A 12 -0.843 -1.638 0.347 1.00 0.00 C ATOM 191 C LEU A 12 -0.053 -1.084 -0.811 1.00 0.00 C ATOM 192 O LEU A 12 1.116 -0.731 -0.674 1.00 0.00 O ATOM 193 CB LEU A 12 -0.921 -3.161 0.224 1.00 0.00 C ATOM 194 CG LEU A 12 0.103 -3.820 1.154 1.00 0.00 C ATOM 195 CD1 LEU A 12 -0.181 -5.320 1.240 1.00 0.00 C ATOM 196 CD2 LEU A 12 1.514 -3.607 0.603 1.00 0.00 C ATOM 0 H LEU A 12 -2.905 -1.715 0.025 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.355 -1.380 1.287 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.925 -3.503 0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.732 -3.460 -0.807 1.00 0.00 H new ATOM 0 HG LEU A 12 0.029 -3.372 2.145 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.547 -5.791 1.901 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.185 -5.478 1.634 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.107 -5.762 0.246 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.239 -4.077 1.267 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.588 -4.053 -0.389 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.722 -2.539 0.537 1.00 0.00 H new ATOM 208 N ALA A 13 -0.720 -0.996 -1.945 1.00 0.00 N ATOM 209 CA ALA A 13 -0.094 -0.463 -3.152 1.00 0.00 C ATOM 210 C ALA A 13 0.553 0.872 -2.824 1.00 0.00 C ATOM 211 O ALA A 13 1.569 1.259 -3.409 1.00 0.00 O ATOM 212 CB ALA A 13 -1.132 -0.276 -4.266 1.00 0.00 C ATOM 0 H ALA A 13 -1.692 -1.284 -2.062 1.00 0.00 H new ATOM 0 HA ALA A 13 0.660 -1.168 -3.503 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.643 0.122 -5.155 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.589 -1.237 -4.502 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.902 0.420 -3.933 1.00 0.00 H new ATOM 218 N HIS A 14 -0.048 1.562 -1.869 1.00 0.00 N ATOM 219 CA HIS A 14 0.452 2.853 -1.422 1.00 0.00 C ATOM 220 C HIS A 14 1.692 2.646 -0.582 1.00 0.00 C ATOM 221 O HIS A 14 2.757 3.216 -0.846 1.00 0.00 O ATOM 222 CB HIS A 14 -0.641 3.557 -0.627 1.00 0.00 C ATOM 223 CG HIS A 14 -0.069 4.302 0.554 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.927 5.263 0.428 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.339 4.214 1.895 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.221 5.704 1.669 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.478 5.097 2.602 1.00 0.00 N ATOM 0 H HIS A 14 -0.889 1.247 -1.385 1.00 0.00 H new ATOM 0 HA HIS A 14 0.719 3.476 -2.275 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.174 4.253 -1.275 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.369 2.824 -0.279 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.074 3.559 2.338 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.966 6.456 1.883 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.503 5.247 3.611 1.00 0.00 H new ATOM 236 N LEU A 15 1.566 1.780 0.402 1.00 0.00 N ATOM 237 CA LEU A 15 2.705 1.459 1.229 1.00 0.00 C ATOM 238 C LEU A 15 3.783 0.994 0.301 1.00 0.00 C ATOM 239 O LEU A 15 4.963 1.280 0.470 1.00 0.00 O ATOM 240 CB LEU A 15 2.389 0.305 2.185 1.00 0.00 C ATOM 241 CG LEU A 15 1.664 0.783 3.446 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.944 2.100 3.193 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.630 -0.268 3.832 1.00 0.00 C ATOM 0 H LEU A 15 0.702 1.295 0.644 1.00 0.00 H new ATOM 0 HA LEU A 15 2.990 2.331 1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.773 -0.433 1.671 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.315 -0.195 2.468 1.00 0.00 H new ATOM 0 HG LEU A 15 2.395 0.930 4.241 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.437 2.418 4.104 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.668 2.859 2.896 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.211 1.967 2.397 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.102 0.054 4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.083 -0.394 3.017 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.130 -1.217 4.026 1.00 0.00 H new ATOM 255 N ALA A 16 3.325 0.267 -0.694 1.00 0.00 N ATOM 256 CA ALA A 16 4.213 -0.287 -1.695 1.00 0.00 C ATOM 257 C ALA A 16 4.930 0.821 -2.434 1.00 0.00 C ATOM 258 O ALA A 16 6.071 0.658 -2.854 1.00 0.00 O ATOM 259 CB ALA A 16 3.427 -1.146 -2.688 1.00 0.00 C ATOM 0 H ALA A 16 2.339 0.044 -0.833 1.00 0.00 H new ATOM 0 HA ALA A 16 4.950 -0.912 -1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.108 -1.555 -3.434 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.939 -1.962 -2.156 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.673 -0.533 -3.182 1.00 0.00 H new ATOM 265 N LEU A 17 4.250 1.944 -2.589 1.00 0.00 N ATOM 266 CA LEU A 17 4.829 3.081 -3.283 1.00 0.00 C ATOM 267 C LEU A 17 6.086 3.536 -2.582 1.00 0.00 C ATOM 268 O LEU A 17 7.127 3.723 -3.214 1.00 0.00 O ATOM 269 CB LEU A 17 3.795 4.225 -3.396 1.00 0.00 C ATOM 270 CG LEU A 17 4.285 5.513 -2.707 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.433 6.129 -3.508 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.129 6.513 -2.632 1.00 0.00 C ATOM 0 H LEU A 17 3.301 2.093 -2.246 1.00 0.00 H new ATOM 0 HA LEU A 17 5.102 2.780 -4.294 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.594 4.430 -4.448 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.853 3.909 -2.947 1.00 0.00 H new ATOM 0 HG LEU A 17 4.636 5.273 -1.703 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.774 7.039 -3.014 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.257 5.418 -3.568 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.087 6.369 -4.513 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.469 7.427 -2.145 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.783 6.746 -3.639 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.310 6.080 -2.058 1.00 0.00 H new ATOM 284 N HIS A 18 6.007 3.700 -1.280 1.00 0.00 N ATOM 285 CA HIS A 18 7.196 4.123 -0.560 1.00 0.00 C ATOM 286 C HIS A 18 8.079 2.938 -0.314 1.00 0.00 C ATOM 287 O HIS A 18 9.293 2.993 -0.516 1.00 0.00 O ATOM 288 CB HIS A 18 6.844 4.846 0.723 1.00 0.00 C ATOM 289 CG HIS A 18 6.098 3.996 1.708 1.00 0.00 C ATOM 290 ND1 HIS A 18 6.741 3.290 2.712 1.00 0.00 N ATOM 291 CD2 HIS A 18 4.755 3.830 1.934 1.00 0.00 C ATOM 292 CE1 HIS A 18 5.792 2.745 3.495 1.00 0.00 C ATOM 293 NE2 HIS A 18 4.563 3.045 3.068 1.00 0.00 N ATOM 0 H HIS A 18 5.171 3.555 -0.714 1.00 0.00 H new ATOM 0 HA HIS A 18 7.743 4.840 -1.172 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.761 5.208 1.189 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.242 5.722 0.483 1.00 0.00 H new ATOM 0 HD1 HIS A 18 7.750 3.200 2.835 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.966 4.245 1.325 1.00 0.00 H new ATOM 0 HE1 HIS A 18 5.999 2.138 4.364 1.00 0.00 H new ATOM 302 N LEU A 19 7.454 1.848 0.057 1.00 0.00 N ATOM 303 CA LEU A 19 8.196 0.614 0.253 1.00 0.00 C ATOM 304 C LEU A 19 9.005 0.369 -0.993 1.00 0.00 C ATOM 305 O LEU A 19 10.105 -0.181 -0.953 1.00 0.00 O ATOM 306 CB LEU A 19 7.262 -0.578 0.455 1.00 0.00 C ATOM 307 CG LEU A 19 7.248 -0.973 1.922 1.00 0.00 C ATOM 308 CD1 LEU A 19 6.988 0.265 2.774 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.130 -1.987 2.152 1.00 0.00 C ATOM 0 H LEU A 19 6.451 1.783 0.229 1.00 0.00 H new ATOM 0 HA LEU A 19 8.821 0.714 1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.254 -0.323 0.127 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.592 -1.419 -0.155 1.00 0.00 H new ATOM 0 HG LEU A 19 8.208 -1.411 2.197 1.00 0.00 H new ATOM 0 HD11 LEU A 19 6.977 -0.014 3.828 1.00 0.00 H new ATOM 0 HD12 LEU A 19 7.776 0.998 2.601 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.025 0.697 2.503 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.112 -2.277 3.203 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.173 -1.541 1.882 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.306 -2.869 1.536 1.00 0.00 H new ATOM 321 N ALA A 20 8.439 0.803 -2.112 1.00 0.00 N ATOM 322 CA ALA A 20 9.117 0.637 -3.397 1.00 0.00 C ATOM 323 C ALA A 20 10.420 1.395 -3.356 1.00 0.00 C ATOM 324 O ALA A 20 11.507 0.820 -3.478 1.00 0.00 O ATOM 325 CB ALA A 20 8.259 1.153 -4.559 1.00 0.00 C ATOM 0 H ALA A 20 7.530 1.264 -2.160 1.00 0.00 H new ATOM 0 HA ALA A 20 9.294 -0.426 -3.562 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.795 1.013 -5.497 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.320 0.600 -4.592 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.051 2.213 -4.415 1.00 0.00 H new ATOM 331 N LEU A 21 10.290 2.689 -3.153 1.00 0.00 N ATOM 332 CA LEU A 21 11.445 3.557 -3.056 1.00 0.00 C ATOM 333 C LEU A 21 12.388 3.008 -2.004 1.00 0.00 C ATOM 334 O LEU A 21 13.596 2.903 -2.214 1.00 0.00 O ATOM 335 CB LEU A 21 11.004 4.963 -2.654 1.00 0.00 C ATOM 336 CG LEU A 21 9.975 5.488 -3.662 1.00 0.00 C ATOM 337 CD1 LEU A 21 9.424 6.828 -3.180 1.00 0.00 C ATOM 338 CD2 LEU A 21 10.658 5.677 -5.016 1.00 0.00 C ATOM 0 H LEU A 21 9.393 3.164 -3.052 1.00 0.00 H new ATOM 0 HA LEU A 21 11.949 3.602 -4.022 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.572 4.947 -1.653 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.866 5.629 -2.619 1.00 0.00 H new ATOM 0 HG LEU A 21 9.156 4.775 -3.756 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.693 7.200 -3.898 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.946 6.697 -2.209 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.240 7.545 -3.089 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.934 6.050 -5.740 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.473 6.394 -4.915 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.055 4.722 -5.360 1.00 0.00 H new ATOM 350 N ALA A 22 11.805 2.651 -0.874 1.00 0.00 N ATOM 351 CA ALA A 22 12.568 2.092 0.238 1.00 0.00 C ATOM 352 C ALA A 22 13.365 0.882 -0.224 1.00 0.00 C ATOM 353 O ALA A 22 14.545 0.740 0.105 1.00 0.00 O ATOM 354 CB ALA A 22 11.626 1.688 1.376 1.00 0.00 C ATOM 0 H ALA A 22 10.804 2.737 -0.698 1.00 0.00 H new ATOM 0 HA ALA A 22 13.259 2.853 0.601 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.207 1.273 2.199 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.079 2.564 1.724 1.00 0.00 H new ATOM 0 HB3 ALA A 22 10.920 0.939 1.016 1.00 0.00 H new ATOM 360 N LEU A 23 12.716 0.015 -0.987 1.00 0.00 N ATOM 361 CA LEU A 23 13.378 -1.185 -1.492 1.00 0.00 C ATOM 362 C LEU A 23 14.407 -0.808 -2.548 1.00 0.00 C ATOM 363 O LEU A 23 15.540 -1.292 -2.539 1.00 0.00 O ATOM 364 CB LEU A 23 12.350 -2.158 -2.100 1.00 0.00 C ATOM 365 CG LEU A 23 11.964 -3.243 -1.079 1.00 0.00 C ATOM 366 CD1 LEU A 23 13.225 -3.903 -0.510 1.00 0.00 C ATOM 367 CD2 LEU A 23 11.156 -2.612 0.058 1.00 0.00 C ATOM 0 H LEU A 23 11.741 0.115 -1.270 1.00 0.00 H new ATOM 0 HA LEU A 23 13.877 -1.677 -0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.461 -1.609 -2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.765 -2.623 -2.994 1.00 0.00 H new ATOM 0 HG LEU A 23 11.361 -4.002 -1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.941 -4.669 0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.793 -4.360 -1.320 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.839 -3.150 -0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.883 -3.381 0.781 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.757 -1.848 0.551 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.252 -2.157 -0.347 1.00 0.00 H new