USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 123 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 11 HIS : no HD1:sc= -3.42! C(o=-3.1!,f=-3.1!) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -147:sc= 0.341 (180deg=0.0322) USER MOD Single : A 15 HIS : no HD1:sc= -1.09 X(o=-1.1,f=-0.81) USER MOD Single : A 18 HIS : no HE2:sc= -1.7 K(o=-1.7,f=-3.4!) USER MOD Single : A 22 ASN : amide:sc= -3.01! C(o=-3!,f=-3.7!) USER MOD Single : A 23 HIS : no HD1:sc= -1.63! C(o=-1.6!,f=-3.1!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.579 14.625 -0.138 1.00 0.00 N ATOM 138 CA ARG A 10 50.231 14.670 -0.711 1.00 0.00 C ATOM 139 C ARG A 10 49.902 13.347 -1.384 1.00 0.00 C ATOM 140 O ARG A 10 48.864 13.207 -2.030 1.00 0.00 O ATOM 141 CB ARG A 10 50.135 15.801 -1.738 1.00 0.00 C ATOM 142 CG ARG A 10 50.327 17.149 -1.040 1.00 0.00 C ATOM 143 CD ARG A 10 50.302 18.270 -2.082 1.00 0.00 C ATOM 144 NE ARG A 10 50.644 19.564 -1.429 1.00 0.00 N ATOM 145 CZ ARG A 10 50.808 20.637 -2.153 1.00 0.00 C ATOM 146 NH1 ARG A 10 52.009 21.100 -2.372 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.772 21.247 -2.660 1.00 0.00 N ATOM 0 HA ARG A 10 49.518 14.850 0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 10 50.893 15.669 -2.510 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.165 15.773 -2.235 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.539 17.305 -0.303 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.274 17.160 -0.501 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.012 18.055 -2.880 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.315 18.332 -2.541 1.00 0.00 H new ATOM 0 HE ARG A 10 50.750 19.611 -0.416 1.00 0.00 H new ATOM 0 HH11 ARG A 10 52.819 20.623 -1.977 1.00 0.00 H new ATOM 0 HH12 ARG A 10 52.137 21.939 -2.938 1.00 0.00 H new ATOM 0 HH21 ARG A 10 48.834 20.885 -2.490 1.00 0.00 H new ATOM 0 HH22 ARG A 10 49.901 22.086 -3.226 1.00 0.00 H new ATOM 161 N HIS A 11 50.793 12.370 -1.224 1.00 0.00 N ATOM 162 CA HIS A 11 50.584 11.051 -1.816 1.00 0.00 C ATOM 163 C HIS A 11 51.285 9.992 -1.018 1.00 0.00 C ATOM 164 O HIS A 11 52.335 10.233 -0.427 1.00 0.00 O ATOM 165 CB HIS A 11 51.061 11.021 -3.271 1.00 0.00 C ATOM 166 CG HIS A 11 50.570 12.247 -3.990 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.314 13.414 -4.051 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.414 12.502 -4.687 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.606 14.311 -4.761 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.439 13.805 -5.173 1.00 0.00 N ATOM 0 H HIS A 11 51.659 12.466 -0.694 1.00 0.00 H new ATOM 0 HA HIS A 11 49.514 10.845 -1.801 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.150 10.978 -3.306 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.691 10.124 -3.767 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.608 11.798 -4.835 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.939 15.316 -4.972 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.721 14.274 -5.725 1.00 0.00 H new ATOM 178 N ALA A 12 50.634 8.827 -1.010 1.00 0.00 N ATOM 179 CA ALA A 12 51.068 7.638 -0.286 1.00 0.00 C ATOM 180 C ALA A 12 50.912 7.848 1.189 1.00 0.00 C ATOM 181 O ALA A 12 50.446 6.974 1.915 1.00 0.00 O ATOM 182 CB ALA A 12 52.439 7.426 -0.496 1.00 0.00 C ATOM 0 H ALA A 12 49.764 8.684 -1.524 1.00 0.00 H new ATOM 0 HA ALA A 12 50.468 6.799 -0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.757 6.536 0.048 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.627 7.287 -1.561 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.000 8.290 -0.138 1.00 0.00 H new ATOM 188 N ALA A 13 51.070 9.130 1.582 1.00 0.00 N ATOM 189 CA ALA A 13 50.623 9.461 2.879 1.00 0.00 C ATOM 190 C ALA A 13 49.155 9.131 2.610 1.00 0.00 C ATOM 191 O ALA A 13 48.260 9.223 3.451 1.00 0.00 O ATOM 192 CB ALA A 13 50.835 10.935 3.202 1.00 0.00 C ATOM 0 H ALA A 13 51.481 9.885 1.033 1.00 0.00 H new ATOM 0 HA ALA A 13 51.105 8.967 3.723 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.476 11.142 4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.897 11.172 3.139 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.284 11.547 2.488 1.00 0.00 H new ATOM 198 N LYS A 14 49.018 8.652 1.307 1.00 0.00 N ATOM 199 CA LYS A 14 47.760 8.181 0.736 1.00 0.00 C ATOM 200 C LYS A 14 47.822 6.700 0.381 1.00 0.00 C ATOM 201 O LYS A 14 48.763 6.016 0.722 1.00 0.00 O ATOM 202 CB LYS A 14 47.595 8.922 -0.575 1.00 0.00 C ATOM 203 CG LYS A 14 46.139 8.846 -1.132 1.00 0.00 C ATOM 204 CD LYS A 14 45.695 10.202 -1.712 1.00 0.00 C ATOM 205 CE LYS A 14 46.465 10.496 -3.004 1.00 0.00 C ATOM 206 NZ LYS A 14 46.338 11.944 -3.334 1.00 0.00 N ATOM 0 H LYS A 14 49.801 8.598 0.655 1.00 0.00 H new ATOM 0 HA LYS A 14 46.955 8.343 1.453 1.00 0.00 H new ATOM 0 HB2 LYS A 14 47.871 9.967 -0.434 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.283 8.507 -1.311 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.082 8.080 -1.905 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.457 8.547 -0.336 1.00 0.00 H new ATOM 0 HD2 LYS A 14 44.624 10.188 -1.912 1.00 0.00 H new ATOM 0 HD3 LYS A 14 45.873 10.994 -0.985 1.00 0.00 H new ATOM 0 HE2 LYS A 14 47.515 10.229 -2.884 1.00 0.00 H new ATOM 0 HE3 LYS A 14 46.073 9.889 -3.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 46.331 12.065 -4.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.451 12.314 -2.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 47.143 12.464 -2.930 1.00 0.00 H new ATOM 220 N HIS A 15 46.798 6.246 -0.358 1.00 0.00 N ATOM 221 CA HIS A 15 46.700 4.861 -0.834 1.00 0.00 C ATOM 222 C HIS A 15 47.268 3.873 0.170 1.00 0.00 C ATOM 223 O HIS A 15 47.553 2.728 -0.172 1.00 0.00 O ATOM 224 CB HIS A 15 47.447 4.724 -2.163 1.00 0.00 C ATOM 225 CG HIS A 15 47.238 3.342 -2.722 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.997 2.894 -3.145 1.00 0.00 N ATOM 227 CD2 HIS A 15 48.106 2.299 -2.932 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.149 1.632 -3.584 1.00 0.00 C ATOM 229 NE2 HIS A 15 47.414 1.220 -3.476 1.00 0.00 N ATOM 0 H HIS A 15 46.013 6.832 -0.642 1.00 0.00 H new ATOM 0 HA HIS A 15 45.643 4.629 -0.967 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.089 5.471 -2.871 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.511 4.910 -2.014 1.00 0.00 H new ATOM 0 HD2 HIS A 15 49.163 2.313 -2.710 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.346 1.026 -3.976 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.793 0.309 -3.736 1.00 0.00 H new ATOM 237 N ILE A 16 47.420 4.329 1.403 1.00 0.00 N ATOM 238 CA ILE A 16 47.947 3.515 2.463 1.00 0.00 C ATOM 239 C ILE A 16 48.093 4.335 3.692 1.00 0.00 C ATOM 240 O ILE A 16 47.657 3.966 4.782 1.00 0.00 O ATOM 241 CB ILE A 16 49.284 2.813 2.073 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.971 2.249 3.343 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.240 3.809 1.358 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.017 1.176 2.981 1.00 0.00 C ATOM 0 H ILE A 16 47.178 5.278 1.688 1.00 0.00 H new ATOM 0 HA ILE A 16 47.238 2.710 2.656 1.00 0.00 H new ATOM 0 HB ILE A 16 49.058 1.996 1.388 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.452 3.060 3.890 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.220 1.819 4.006 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.166 3.299 1.095 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.763 4.185 0.453 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.462 4.643 2.024 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.482 0.799 3.892 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.529 0.355 2.456 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.781 1.614 2.339 1.00 0.00 H new ATOM 256 N GLY A 17 48.607 5.480 3.472 1.00 0.00 N ATOM 257 CA GLY A 17 48.713 6.439 4.525 1.00 0.00 C ATOM 258 C GLY A 17 47.320 6.969 4.734 1.00 0.00 C ATOM 259 O GLY A 17 47.012 7.594 5.748 1.00 0.00 O ATOM 0 H GLY A 17 48.967 5.789 2.569 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.098 5.980 5.436 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.401 7.241 4.257 1.00 0.00 H new ATOM 263 N HIS A 18 46.449 6.661 3.745 1.00 0.00 N ATOM 264 CA HIS A 18 45.044 7.063 3.817 1.00 0.00 C ATOM 265 C HIS A 18 44.242 5.941 4.484 1.00 0.00 C ATOM 266 O HIS A 18 43.419 6.201 5.359 1.00 0.00 O ATOM 267 CB HIS A 18 44.487 7.347 2.396 1.00 0.00 C ATOM 268 CG HIS A 18 44.458 8.833 2.118 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.361 9.712 2.696 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.638 9.602 1.328 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.065 10.947 2.251 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.023 10.936 1.416 1.00 0.00 N ATOM 0 H HIS A 18 46.699 6.142 2.903 1.00 0.00 H new ATOM 0 HA HIS A 18 44.958 7.977 4.404 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.105 6.845 1.651 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.482 6.936 2.306 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.112 9.467 3.341 1.00 0.00 H new ATOM 0 HD2 HIS A 18 42.820 9.228 0.730 1.00 0.00 H new ATOM 0 HE1 HIS A 18 45.605 11.839 2.535 1.00 0.00 H new ATOM 280 N ALA A 19 44.495 4.694 4.059 1.00 0.00 N ATOM 281 CA ALA A 19 43.791 3.530 4.618 1.00 0.00 C ATOM 282 C ALA A 19 43.941 2.331 3.680 1.00 0.00 C ATOM 283 O ALA A 19 43.230 1.336 3.821 1.00 0.00 O ATOM 284 CB ALA A 19 42.297 3.845 4.822 1.00 0.00 C ATOM 0 H ALA A 19 45.177 4.466 3.335 1.00 0.00 H new ATOM 0 HA ALA A 19 44.233 3.292 5.585 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.794 2.971 5.236 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.193 4.684 5.510 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.846 4.103 3.864 1.00 0.00 H new ATOM 290 N ALA A 20 44.849 2.437 2.716 1.00 0.00 N ATOM 291 CA ALA A 20 45.048 1.355 1.759 1.00 0.00 C ATOM 292 C ALA A 20 43.725 1.059 1.065 1.00 0.00 C ATOM 293 O ALA A 20 43.574 0.054 0.370 1.00 0.00 O ATOM 294 CB ALA A 20 45.559 0.112 2.473 1.00 0.00 C ATOM 0 H ALA A 20 45.451 3.249 2.577 1.00 0.00 H new ATOM 0 HA ALA A 20 45.789 1.653 1.017 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.704 -0.690 1.749 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.508 0.337 2.961 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.832 -0.202 3.222 1.00 0.00 H new ATOM 300 N VAL A 21 42.767 1.958 1.279 1.00 0.00 N ATOM 301 CA VAL A 21 41.431 1.840 0.705 1.00 0.00 C ATOM 302 C VAL A 21 40.907 3.231 0.371 1.00 0.00 C ATOM 303 O VAL A 21 39.854 3.367 -0.243 1.00 0.00 O ATOM 304 CB VAL A 21 40.470 1.182 1.715 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.041 1.131 1.139 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.961 -0.239 2.026 1.00 0.00 C ATOM 0 H VAL A 21 42.896 2.789 1.856 1.00 0.00 H new ATOM 0 HA VAL A 21 41.487 1.226 -0.194 1.00 0.00 H new ATOM 0 HB VAL A 21 40.452 1.772 2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.373 0.664 1.863 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.697 2.144 0.929 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.041 0.549 0.217 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.285 -0.709 2.740 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.984 -0.825 1.107 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.963 -0.193 2.452 1.00 0.00 H new ATOM 316 N ASN A 22 41.676 4.241 0.811 1.00 0.00 N ATOM 317 CA ASN A 22 41.364 5.670 0.614 1.00 0.00 C ATOM 318 C ASN A 22 40.763 6.255 1.886 1.00 0.00 C ATOM 319 O ASN A 22 41.025 7.405 2.240 1.00 0.00 O ATOM 320 CB ASN A 22 40.401 5.923 -0.552 1.00 0.00 C ATOM 321 CG ASN A 22 40.884 5.175 -1.800 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.117 4.486 -2.445 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.131 5.281 -2.168 1.00 0.00 N ATOM 0 H ASN A 22 42.546 4.087 1.322 1.00 0.00 H new ATOM 0 HA ASN A 22 42.308 6.158 0.372 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.398 5.592 -0.285 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.339 6.991 -0.759 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.462 4.786 -2.996 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.775 5.859 -1.628 1.00 0.00 H new ATOM 330 N HIS A 23 39.960 5.451 2.569 1.00 0.00 N ATOM 331 CA HIS A 23 39.323 5.891 3.807 1.00 0.00 C ATOM 332 C HIS A 23 38.715 4.695 4.543 1.00 0.00 C ATOM 333 O HIS A 23 39.337 3.638 4.640 1.00 0.00 O ATOM 334 CB HIS A 23 38.239 6.931 3.494 1.00 0.00 C ATOM 335 CG HIS A 23 37.844 7.659 4.753 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.521 7.802 5.139 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.588 8.286 5.721 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.508 8.490 6.295 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.742 8.810 6.694 1.00 0.00 N ATOM 0 H HIS A 23 39.734 4.496 2.291 1.00 0.00 H new ATOM 0 HA HIS A 23 40.075 6.348 4.450 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.608 7.641 2.754 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.368 6.441 3.059 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.665 8.361 5.727 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.610 8.752 6.834 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.007 9.327 7.532 1.00 0.00 H new ATOM 347 N TYR A 24 37.499 4.865 5.058 1.00 0.00 N ATOM 348 CA TYR A 24 36.822 3.790 5.779 1.00 0.00 C ATOM 349 C TYR A 24 37.765 3.131 6.784 1.00 0.00 C ATOM 350 O TYR A 24 37.658 1.936 7.058 1.00 0.00 O ATOM 351 CB TYR A 24 36.311 2.740 4.790 1.00 0.00 C ATOM 352 CG TYR A 24 35.252 3.356 3.907 1.00 0.00 C ATOM 353 CD1 TYR A 24 33.891 3.280 4.278 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.622 4.006 2.711 1.00 0.00 C ATOM 355 CE1 TYR A 24 32.901 3.855 3.453 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.632 4.582 1.885 1.00 0.00 C ATOM 357 CZ TYR A 24 33.271 4.506 2.256 1.00 0.00 C ATOM 358 OH TYR A 24 32.299 5.022 1.423 1.00 0.00 O ATOM 0 H TYR A 24 36.965 5.732 4.990 1.00 0.00 H new ATOM 0 HA TYR A 24 35.980 4.220 6.322 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.135 2.366 4.182 1.00 0.00 H new ATOM 0 HB3 TYR A 24 35.899 1.887 5.329 1.00 0.00 H new ATOM 0 HD1 TYR A 24 33.608 2.782 5.193 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.662 4.063 2.427 1.00 0.00 H new ATOM 0 HE1 TYR A 24 31.861 3.797 3.737 1.00 0.00 H new ATOM 0 HE2 TYR A 24 34.915 5.081 0.970 1.00 0.00 H new ATOM 0 HH TYR A 24 32.723 5.438 0.644 1.00 0.00 H new ATOM 368 N LEU A 25 38.690 3.918 7.327 1.00 0.00 N ATOM 369 CA LEU A 25 39.651 3.401 8.298 1.00 0.00 C ATOM 370 C LEU A 25 38.951 2.564 9.368 1.00 0.00 C ATOM 371 O LEU A 25 39.512 2.306 10.434 1.00 0.00 O ATOM 372 CB LEU A 25 40.427 4.564 8.942 1.00 0.00 C ATOM 373 CG LEU A 25 39.562 5.315 9.971 1.00 0.00 C ATOM 374 CD1 LEU A 25 40.298 6.584 10.410 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.211 5.698 9.351 1.00 0.00 C ATOM 0 H LEU A 25 38.795 4.910 7.113 1.00 0.00 H new ATOM 0 HA LEU A 25 40.356 2.754 7.775 1.00 0.00 H new ATOM 0 HB2 LEU A 25 41.323 4.180 9.429 1.00 0.00 H new ATOM 0 HB3 LEU A 25 40.757 5.256 8.167 1.00 0.00 H new ATOM 0 HG LEU A 25 39.384 4.669 10.831 1.00 0.00 H new ATOM 0 HD11 LEU A 25 39.692 7.122 11.139 1.00 0.00 H new ATOM 0 HD12 LEU A 25 41.253 6.313 10.861 1.00 0.00 H new ATOM 0 HD13 LEU A 25 40.474 7.221 9.543 1.00 0.00 H new ATOM 0 HD21 LEU A 25 37.609 6.228 10.089 1.00 0.00 H new ATOM 0 HD22 LEU A 25 38.377 6.342 8.487 1.00 0.00 H new ATOM 0 HD23 LEU A 25 37.687 4.796 9.036 1.00 0.00 H new