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= -0.0735 X(o=-0.073,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= -6.15! C(o=-6.1!,f=-7.7!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -8.54! C(o=-11!,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 153 N HIS A 10 -5.216 -1.009 -2.816 1.00 0.00 N ATOM 154 CA HIS A 10 -4.201 -0.023 -3.181 1.00 0.00 C ATOM 155 C HIS A 10 -3.568 0.487 -1.918 1.00 0.00 C ATOM 156 O HIS A 10 -2.370 0.764 -1.854 1.00 0.00 O ATOM 157 CB HIS A 10 -4.820 1.145 -3.928 1.00 0.00 C ATOM 158 CG HIS A 10 -4.933 0.803 -5.387 1.00 0.00 C ATOM 159 ND1 HIS A 10 -4.996 1.774 -6.375 1.00 0.00 N ATOM 160 CD2 HIS A 10 -4.974 -0.402 -6.043 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.069 1.143 -7.560 1.00 0.00 C ATOM 162 NE2 HIS A 10 -5.057 -0.187 -7.415 1.00 0.00 N ATOM 0 HA HIS A 10 -3.463 -0.494 -3.830 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.805 1.371 -3.519 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.209 2.038 -3.799 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.946 -1.371 -5.566 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.130 1.648 -8.513 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.100 -0.891 -8.152 1.00 0.00 H new ATOM 171 N HIS A 11 -4.406 0.566 -0.909 1.00 0.00 N ATOM 172 CA HIS A 11 -3.993 0.985 0.406 1.00 0.00 C ATOM 173 C HIS A 11 -2.645 0.368 0.728 1.00 0.00 C ATOM 174 O HIS A 11 -1.734 1.022 1.238 1.00 0.00 O ATOM 175 CB HIS A 11 -5.029 0.461 1.387 1.00 0.00 C ATOM 176 CG HIS A 11 -5.832 1.595 1.964 1.00 0.00 C ATOM 177 ND1 HIS A 11 -5.594 2.097 3.233 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.881 2.325 1.462 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.481 3.085 3.452 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.287 3.267 2.403 1.00 0.00 N ATOM 0 H HIS A 11 -5.398 0.340 -0.981 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.910 2.070 0.463 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.692 -0.242 0.883 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.534 -0.087 2.189 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.323 2.189 0.486 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -6.534 3.660 4.364 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.039 3.950 2.311 1.00 0.00 H new ATOM 189 N LEU A 12 -2.533 -0.901 0.387 1.00 0.00 N ATOM 190 CA LEU A 12 -1.296 -1.629 0.614 1.00 0.00 C ATOM 191 C LEU A 12 -0.302 -1.255 -0.462 1.00 0.00 C ATOM 192 O LEU A 12 0.851 -0.925 -0.182 1.00 0.00 O ATOM 193 CB LEU A 12 -1.548 -3.136 0.592 1.00 0.00 C ATOM 194 CG LEU A 12 -2.248 -3.564 1.887 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.753 -3.339 1.756 1.00 0.00 C ATOM 196 CD2 LEU A 12 -1.980 -5.049 2.139 1.00 0.00 C ATOM 0 H LEU A 12 -3.277 -1.448 -0.046 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.898 -1.365 1.594 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.163 -3.399 -0.269 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.604 -3.670 0.484 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.864 -2.973 2.719 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.248 -3.644 2.678 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.948 -2.283 1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.138 -3.930 0.925 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.476 -5.357 3.059 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.366 -5.635 1.305 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.907 -5.214 2.233 1.00 0.00 H new ATOM 208 N ALA A 13 -0.773 -1.274 -1.696 1.00 0.00 N ATOM 209 CA ALA A 13 0.067 -0.901 -2.830 1.00 0.00 C ATOM 210 C ALA A 13 0.718 0.440 -2.530 1.00 0.00 C ATOM 211 O ALA A 13 1.827 0.729 -2.972 1.00 0.00 O ATOM 212 CB ALA A 13 -0.773 -0.794 -4.106 1.00 0.00 C ATOM 0 H ALA A 13 -1.726 -1.541 -1.942 1.00 0.00 H new ATOM 0 HA ALA A 13 0.830 -1.664 -2.985 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.131 -0.515 -4.942 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.243 -1.755 -4.314 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.544 -0.035 -3.972 1.00 0.00 H new ATOM 218 N HIS A 14 0.002 1.242 -1.756 1.00 0.00 N ATOM 219 CA HIS A 14 0.476 2.557 -1.349 1.00 0.00 C ATOM 220 C HIS A 14 1.661 2.394 -0.429 1.00 0.00 C ATOM 221 O HIS A 14 2.755 2.895 -0.698 1.00 0.00 O ATOM 222 CB HIS A 14 -0.669 3.299 -0.661 1.00 0.00 C ATOM 223 CG HIS A 14 -0.204 4.079 0.536 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.896 4.924 0.509 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.722 4.178 1.802 1.00 0.00 C ATOM 226 CE1 HIS A 14 0.993 5.497 1.723 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.031 5.077 2.551 1.00 0.00 N ATOM 0 H HIS A 14 -0.920 1.001 -1.393 1.00 0.00 H new ATOM 0 HA HIS A 14 0.797 3.139 -2.213 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.140 3.977 -1.373 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.430 2.582 -0.352 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.585 3.639 2.164 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.756 6.211 1.996 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.118 5.355 3.521 1.00 0.00 H new ATOM 236 N LEU A 15 1.457 1.642 0.630 1.00 0.00 N ATOM 237 CA LEU A 15 2.534 1.365 1.555 1.00 0.00 C ATOM 238 C LEU A 15 3.618 0.681 0.776 1.00 0.00 C ATOM 239 O LEU A 15 4.809 0.847 1.018 1.00 0.00 O ATOM 240 CB LEU A 15 2.063 0.405 2.648 1.00 0.00 C ATOM 241 CG LEU A 15 1.356 1.137 3.797 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.344 2.650 3.578 1.00 0.00 C ATOM 243 CD2 LEU A 15 -0.085 0.637 3.903 1.00 0.00 C ATOM 0 H LEU A 15 0.563 1.214 0.871 1.00 0.00 H new ATOM 0 HA LEU A 15 2.876 2.291 2.016 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.384 -0.330 2.216 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.919 -0.144 3.041 1.00 0.00 H new ATOM 0 HG LEU A 15 1.903 0.929 4.716 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.835 3.134 4.412 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.369 3.017 3.516 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.820 2.879 2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.591 1.155 4.718 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.608 0.835 2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.085 -0.435 4.099 1.00 0.00 H new ATOM 255 N ALA A 16 3.161 -0.092 -0.172 1.00 0.00 N ATOM 256 CA ALA A 16 4.061 -0.836 -1.033 1.00 0.00 C ATOM 257 C ALA A 16 4.788 0.114 -1.967 1.00 0.00 C ATOM 258 O ALA A 16 5.894 -0.168 -2.430 1.00 0.00 O ATOM 259 CB ALA A 16 3.274 -1.856 -1.853 1.00 0.00 C ATOM 0 H ALA A 16 2.170 -0.228 -0.373 1.00 0.00 H new ATOM 0 HA ALA A 16 4.790 -1.358 -0.413 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.957 -2.410 -2.497 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.766 -2.548 -1.182 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.537 -1.338 -2.467 1.00 0.00 H new ATOM 265 N LEU A 17 4.141 1.228 -2.247 1.00 0.00 N ATOM 266 CA LEU A 17 4.697 2.230 -3.143 1.00 0.00 C ATOM 267 C LEU A 17 5.971 2.822 -2.577 1.00 0.00 C ATOM 268 O LEU A 17 6.993 2.872 -3.262 1.00 0.00 O ATOM 269 CB LEU A 17 3.637 3.314 -3.423 1.00 0.00 C ATOM 270 CG LEU A 17 4.010 4.662 -2.793 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.174 5.311 -3.555 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.791 5.586 -2.848 1.00 0.00 C ATOM 0 H LEU A 17 3.225 1.465 -1.866 1.00 0.00 H new ATOM 0 HA LEU A 17 4.964 1.756 -4.088 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.521 3.437 -4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.673 2.987 -3.034 1.00 0.00 H new ATOM 0 HG LEU A 17 4.318 4.500 -1.760 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.424 6.266 -3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.043 4.653 -3.521 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.883 5.475 -4.593 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.044 6.548 -2.403 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.493 5.733 -3.886 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.967 5.135 -2.294 1.00 0.00 H new ATOM 284 N HIS A 18 5.924 3.258 -1.336 1.00 0.00 N ATOM 285 CA HIS A 18 7.123 3.827 -0.735 1.00 0.00 C ATOM 286 C HIS A 18 8.068 2.711 -0.383 1.00 0.00 C ATOM 287 O HIS A 18 9.281 2.811 -0.585 1.00 0.00 O ATOM 288 CB HIS A 18 6.781 4.672 0.471 1.00 0.00 C ATOM 289 CG HIS A 18 6.303 3.834 1.613 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.074 3.300 1.875 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 7.112 3.498 2.685 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 5.105 2.637 3.103 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.360 2.785 3.546 1.00 0.00 N flip ATOM 0 H HIS A 18 5.100 3.234 -0.736 1.00 0.00 H new ATOM 0 HA HIS A 18 7.609 4.490 -1.451 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.659 5.240 0.778 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.011 5.395 0.203 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.153 3.759 2.808 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.293 2.117 3.590 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.704 2.404 4.427 1.00 0.00 H new ATOM 302 N LEU A 19 7.491 1.622 0.084 1.00 0.00 N ATOM 303 CA LEU A 19 8.285 0.443 0.392 1.00 0.00 C ATOM 304 C LEU A 19 9.142 0.160 -0.823 1.00 0.00 C ATOM 305 O LEU A 19 10.267 -0.338 -0.734 1.00 0.00 O ATOM 306 CB LEU A 19 7.384 -0.765 0.643 1.00 0.00 C ATOM 307 CG LEU A 19 7.361 -1.117 2.126 1.00 0.00 C ATOM 308 CD1 LEU A 19 8.793 -1.302 2.634 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.678 -0.001 2.914 1.00 0.00 C ATOM 0 H LEU A 19 6.491 1.526 0.258 1.00 0.00 H new ATOM 0 HA LEU A 19 8.884 0.619 1.286 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.372 -0.549 0.299 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.741 -1.618 0.066 1.00 0.00 H new ATOM 0 HG LEU A 19 6.805 -2.045 2.264 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.773 -1.554 3.694 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.275 -2.107 2.079 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.352 -0.377 2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.665 -0.259 3.973 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.226 0.931 2.774 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.655 0.122 2.558 1.00 0.00 H new ATOM 321 N ALA A 20 8.572 0.508 -1.966 1.00 0.00 N ATOM 322 CA ALA A 20 9.256 0.323 -3.245 1.00 0.00 C ATOM 323 C ALA A 20 10.453 1.247 -3.307 1.00 0.00 C ATOM 324 O ALA A 20 11.596 0.814 -3.483 1.00 0.00 O ATOM 325 CB ALA A 20 8.316 0.639 -4.410 1.00 0.00 C ATOM 0 H ALA A 20 7.641 0.919 -2.039 1.00 0.00 H new ATOM 0 HA ALA A 20 9.577 -0.716 -3.325 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.844 0.495 -5.353 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.453 -0.026 -4.372 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.980 1.673 -4.336 1.00 0.00 H new ATOM 331 N LEU A 21 10.177 2.524 -3.143 1.00 0.00 N ATOM 332 CA LEU A 21 11.228 3.530 -3.153 1.00 0.00 C ATOM 333 C LEU A 21 12.299 3.136 -2.155 1.00 0.00 C ATOM 334 O LEU A 21 13.491 3.104 -2.467 1.00 0.00 O ATOM 335 CB LEU A 21 10.657 4.895 -2.766 1.00 0.00 C ATOM 336 CG LEU A 21 9.565 5.301 -3.761 1.00 0.00 C ATOM 337 CD1 LEU A 21 8.891 6.592 -3.285 1.00 0.00 C ATOM 338 CD2 LEU A 21 10.183 5.521 -5.149 1.00 0.00 C ATOM 0 H LEU A 21 9.237 2.893 -3.001 1.00 0.00 H new ATOM 0 HA LEU A 21 11.653 3.594 -4.155 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.246 4.855 -1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.450 5.642 -2.758 1.00 0.00 H new ATOM 0 HG LEU A 21 8.821 4.507 -3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.114 6.880 -3.994 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.445 6.429 -2.304 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.634 7.387 -3.218 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.403 5.810 -5.853 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.931 6.311 -5.093 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.654 4.598 -5.488 1.00 0.00 H new ATOM 350 N ALA A 22 11.847 2.820 -0.954 1.00 0.00 N ATOM 351 CA ALA A 22 12.750 2.407 0.114 1.00 0.00 C ATOM 352 C ALA A 22 13.647 1.281 -0.376 1.00 0.00 C ATOM 353 O ALA A 22 14.806 1.165 0.031 1.00 0.00 O ATOM 354 CB ALA A 22 11.956 1.937 1.334 1.00 0.00 C ATOM 0 H ALA A 22 10.862 2.840 -0.691 1.00 0.00 H new ATOM 0 HA ALA A 22 13.363 3.261 0.401 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.645 1.632 2.121 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.329 2.752 1.696 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.327 1.091 1.055 1.00 0.00 H new ATOM 360 N LEU A 23 13.099 0.466 -1.263 1.00 0.00 N ATOM 361 CA LEU A 23 13.835 -0.647 -1.841 1.00 0.00 C ATOM 362 C LEU A 23 14.771 -0.124 -2.913 1.00 0.00 C ATOM 363 O LEU A 23 15.949 -0.470 -2.969 1.00 0.00 O ATOM 364 CB LEU A 23 12.854 -1.646 -2.465 1.00 0.00 C ATOM 365 CG LEU A 23 13.582 -2.950 -2.820 1.00 0.00 C ATOM 366 CD1 LEU A 23 13.950 -3.715 -1.544 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.667 -3.821 -3.685 1.00 0.00 C ATOM 0 H LEU A 23 12.141 0.556 -1.600 1.00 0.00 H new ATOM 0 HA LEU A 23 14.410 -1.146 -1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.041 -1.852 -1.769 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.405 -1.216 -3.360 1.00 0.00 H new ATOM 0 HG LEU A 23 14.494 -2.710 -3.367 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.466 -4.638 -1.809 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.603 -3.099 -0.926 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.043 -3.953 -0.988 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.181 -4.748 -3.939 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.755 -4.051 -3.133 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.412 -3.285 -4.599 1.00 0.00 H new