USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=4 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 14 LYS NZ :NH3+ 175:sc= -2.49! (180deg=-0.361) USER MOD Set 1.2: A 18 HIS : no HE2:sc= -4.46! C(o=-6.9!,f=-2.9!) USER MOD Single : A 11 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.11) USER MOD Single : A 15 HIS : no HE2:sc= -4.54! C(o=-4.5!,f=-9.7!) USER MOD Single : A 22 ASN : amide:sc= -0.331 X(o=-0.33,f=-0.013) USER MOD Single : A 23 HIS : no HD1:sc= -0.363 X(o=-0.36,f=-0.43) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.603 14.748 -0.164 1.00 0.00 N ATOM 138 CA ARG A 10 50.382 15.028 -0.921 1.00 0.00 C ATOM 139 C ARG A 10 49.948 13.799 -1.708 1.00 0.00 C ATOM 140 O ARG A 10 48.922 13.815 -2.389 1.00 0.00 O ATOM 141 CB ARG A 10 50.623 16.194 -1.881 1.00 0.00 C ATOM 142 CG ARG A 10 51.057 17.429 -1.085 1.00 0.00 C ATOM 143 CD ARG A 10 51.046 18.656 -1.997 1.00 0.00 C ATOM 144 NE ARG A 10 49.649 18.940 -2.430 1.00 0.00 N ATOM 145 CZ ARG A 10 49.423 19.797 -3.387 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.304 19.748 -4.057 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.318 20.703 -3.677 1.00 0.00 N ATOM 0 HA ARG A 10 49.591 15.292 -0.219 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.391 15.928 -2.608 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.714 16.411 -2.442 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.385 17.585 -0.241 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.055 17.277 -0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.457 19.517 -1.471 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.679 18.482 -2.867 1.00 0.00 H new ATOM 0 HE ARG A 10 48.869 18.464 -1.978 1.00 0.00 H new ATOM 0 HH11 ARG A 10 47.606 19.039 -3.832 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.128 20.418 -4.805 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.194 20.740 -3.155 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.141 21.373 -4.425 1.00 0.00 H new ATOM 161 N HIS A 11 50.730 12.733 -1.602 1.00 0.00 N ATOM 162 CA HIS A 11 50.414 11.494 -2.302 1.00 0.00 C ATOM 163 C HIS A 11 51.210 10.350 -1.749 1.00 0.00 C ATOM 164 O HIS A 11 52.370 10.511 -1.373 1.00 0.00 O ATOM 165 CB HIS A 11 50.660 11.640 -3.804 1.00 0.00 C ATOM 166 CG HIS A 11 50.232 10.382 -4.508 1.00 0.00 C ATOM 167 ND1 HIS A 11 48.901 10.092 -4.758 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.949 9.330 -5.021 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.857 8.908 -5.394 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.078 8.400 -5.580 1.00 0.00 N ATOM 0 H HIS A 11 51.582 12.700 -1.042 1.00 0.00 H new ATOM 0 HA HIS A 11 49.356 11.282 -2.147 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.105 12.494 -4.193 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.716 11.834 -3.993 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.025 9.238 -4.995 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.945 8.427 -5.715 1.00 0.00 H new ATOM 0 HE2 HIS A 11 50.320 7.519 -6.034 1.00 0.00 H new ATOM 178 N ALA A 12 50.522 9.204 -1.688 1.00 0.00 N ATOM 179 CA ALA A 12 51.046 7.945 -1.155 1.00 0.00 C ATOM 180 C ALA A 12 51.197 8.047 0.330 1.00 0.00 C ATOM 181 O ALA A 12 50.832 7.144 1.076 1.00 0.00 O ATOM 182 CB ALA A 12 52.338 7.721 -1.655 1.00 0.00 C ATOM 0 H ALA A 12 49.560 9.127 -2.017 1.00 0.00 H new ATOM 0 HA ALA A 12 50.358 7.148 -1.437 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.725 6.783 -1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.303 7.666 -2.743 1.00 0.00 H new ATOM 0 HB3 ALA A 12 52.991 8.540 -1.355 1.00 0.00 H new ATOM 188 N ALA A 13 51.506 9.288 0.767 1.00 0.00 N ATOM 189 CA ALA A 13 51.346 9.538 2.145 1.00 0.00 C ATOM 190 C ALA A 13 49.837 9.291 2.163 1.00 0.00 C ATOM 191 O ALA A 13 49.138 9.348 3.174 1.00 0.00 O ATOM 192 CB ALA A 13 51.702 10.973 2.511 1.00 0.00 C ATOM 0 H ALA A 13 51.844 10.063 0.197 1.00 0.00 H new ATOM 0 HA ALA A 13 51.958 8.961 2.839 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.564 11.120 3.582 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.742 11.168 2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 13 51.055 11.659 1.964 1.00 0.00 H new ATOM 198 N LYS A 14 49.409 8.930 0.884 1.00 0.00 N ATOM 199 CA LYS A 14 48.033 8.560 0.554 1.00 0.00 C ATOM 200 C LYS A 14 47.925 7.103 0.129 1.00 0.00 C ATOM 201 O LYS A 14 48.871 6.351 0.224 1.00 0.00 O ATOM 202 CB LYS A 14 47.661 9.376 -0.665 1.00 0.00 C ATOM 203 CG LYS A 14 46.130 9.407 -0.939 1.00 0.00 C ATOM 204 CD LYS A 14 45.702 10.797 -1.435 1.00 0.00 C ATOM 205 CE LYS A 14 44.243 10.747 -1.892 1.00 0.00 C ATOM 206 NZ LYS A 14 43.374 10.372 -0.741 1.00 0.00 N ATOM 0 H LYS A 14 50.037 8.900 0.081 1.00 0.00 H new ATOM 0 HA LYS A 14 47.400 8.728 1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.021 10.397 -0.534 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.171 8.967 -1.537 1.00 0.00 H new ATOM 0 HG2 LYS A 14 45.872 8.653 -1.683 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.586 9.156 -0.028 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.820 11.532 -0.638 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.342 11.114 -2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 14 43.942 11.717 -2.288 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.128 10.023 -2.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.376 10.420 -1.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.600 9.404 -0.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.539 11.030 0.047 1.00 0.00 H new ATOM 220 N HIS A 15 46.740 6.757 -0.394 1.00 0.00 N ATOM 221 CA HIS A 15 46.441 5.415 -0.906 1.00 0.00 C ATOM 222 C HIS A 15 47.168 4.339 -0.126 1.00 0.00 C ATOM 223 O HIS A 15 47.347 3.225 -0.612 1.00 0.00 O ATOM 224 CB HIS A 15 46.837 5.327 -2.382 1.00 0.00 C ATOM 225 CG HIS A 15 46.318 4.043 -2.969 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.514 3.173 -2.249 1.00 0.00 N ATOM 227 CD2 HIS A 15 46.477 3.469 -4.207 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.222 2.134 -3.050 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.782 2.264 -4.256 1.00 0.00 N ATOM 0 H HIS A 15 45.957 7.406 -0.473 1.00 0.00 H new ATOM 0 HA HIS A 15 45.370 5.248 -0.792 1.00 0.00 H new ATOM 0 HB2 HIS A 15 46.432 6.178 -2.929 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.922 5.372 -2.481 1.00 0.00 H new ATOM 0 HD1 HIS A 15 45.201 3.299 -1.286 1.00 0.00 H new ATOM 0 HD2 HIS A 15 47.053 3.889 -5.018 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.609 1.295 -2.755 1.00 0.00 H new ATOM 237 N ILE A 16 47.574 4.688 1.084 1.00 0.00 N ATOM 238 CA ILE A 16 48.277 3.785 1.951 1.00 0.00 C ATOM 239 C ILE A 16 48.721 4.511 3.163 1.00 0.00 C ATOM 240 O ILE A 16 48.457 4.115 4.298 1.00 0.00 O ATOM 241 CB ILE A 16 49.467 3.054 1.245 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.397 2.392 2.305 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.297 4.043 0.374 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.118 1.169 1.713 1.00 0.00 C ATOM 0 H ILE A 16 47.419 5.613 1.485 1.00 0.00 H new ATOM 0 HA ILE A 16 47.585 2.994 2.238 1.00 0.00 H new ATOM 0 HB ILE A 16 49.048 2.286 0.596 1.00 0.00 H new ATOM 0 HG12 ILE A 16 51.131 3.118 2.655 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.810 2.089 3.172 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.117 3.507 -0.104 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.655 4.481 -0.390 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.701 4.834 1.006 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.762 0.724 2.472 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.381 0.435 1.386 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.723 1.480 0.861 1.00 0.00 H new ATOM 256 N GLY A 17 49.288 5.618 2.902 1.00 0.00 N ATOM 257 CA GLY A 17 49.667 6.498 3.960 1.00 0.00 C ATOM 258 C GLY A 17 48.380 7.084 4.471 1.00 0.00 C ATOM 259 O GLY A 17 48.315 7.648 5.564 1.00 0.00 O ATOM 0 H GLY A 17 49.507 5.951 1.963 1.00 0.00 H new ATOM 0 HA2 GLY A 17 50.195 5.961 4.748 1.00 0.00 H new ATOM 0 HA3 GLY A 17 50.339 7.278 3.601 1.00 0.00 H new ATOM 263 N HIS A 18 47.317 6.899 3.654 1.00 0.00 N ATOM 264 CA HIS A 18 45.986 7.368 4.023 1.00 0.00 C ATOM 265 C HIS A 18 45.277 6.285 4.841 1.00 0.00 C ATOM 266 O HIS A 18 44.683 6.584 5.877 1.00 0.00 O ATOM 267 CB HIS A 18 45.157 7.707 2.751 1.00 0.00 C ATOM 268 CG HIS A 18 45.065 9.204 2.554 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.068 10.067 2.969 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.095 9.997 1.993 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.682 11.317 2.655 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.487 11.331 2.058 1.00 0.00 N ATOM 0 H HIS A 18 47.366 6.433 2.748 1.00 0.00 H new ATOM 0 HA HIS A 18 46.079 8.274 4.622 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.619 7.248 1.877 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.156 7.285 2.840 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.939 9.802 3.428 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.169 9.640 1.566 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.267 12.201 2.861 1.00 0.00 H new ATOM 280 N ALA A 19 45.333 5.027 4.375 1.00 0.00 N ATOM 281 CA ALA A 19 44.660 3.948 5.110 1.00 0.00 C ATOM 282 C ALA A 19 44.984 2.571 4.540 1.00 0.00 C ATOM 283 O ALA A 19 44.100 1.721 4.443 1.00 0.00 O ATOM 284 CB ALA A 19 43.151 4.151 5.050 1.00 0.00 C ATOM 0 H ALA A 19 45.818 4.740 3.525 1.00 0.00 H new ATOM 0 HA ALA A 19 45.020 3.987 6.138 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.654 3.349 5.596 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.895 5.110 5.500 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.823 4.139 4.010 1.00 0.00 H new ATOM 290 N ALA A 20 46.232 2.349 4.157 1.00 0.00 N ATOM 291 CA ALA A 20 46.622 1.059 3.594 1.00 0.00 C ATOM 292 C ALA A 20 45.924 0.816 2.251 1.00 0.00 C ATOM 293 O ALA A 20 46.324 -0.070 1.495 1.00 0.00 O ATOM 294 CB ALA A 20 46.287 -0.064 4.576 1.00 0.00 C ATOM 0 H ALA A 20 46.986 3.033 4.223 1.00 0.00 H new ATOM 0 HA ALA A 20 47.698 1.070 3.421 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.581 -1.022 4.147 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.826 0.097 5.510 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.215 -0.068 4.772 1.00 0.00 H new ATOM 300 N VAL A 21 44.880 1.605 1.953 1.00 0.00 N ATOM 301 CA VAL A 21 44.142 1.453 0.697 1.00 0.00 C ATOM 302 C VAL A 21 43.577 2.797 0.235 1.00 0.00 C ATOM 303 O VAL A 21 43.413 3.015 -0.963 1.00 0.00 O ATOM 304 CB VAL A 21 42.963 0.472 0.863 1.00 0.00 C ATOM 305 CG1 VAL A 21 42.359 0.165 -0.508 1.00 0.00 C ATOM 306 CG2 VAL A 21 43.457 -0.829 1.500 1.00 0.00 C ATOM 0 H VAL A 21 44.533 2.347 2.561 1.00 0.00 H new ATOM 0 HA VAL A 21 44.844 1.067 -0.042 1.00 0.00 H new ATOM 0 HB VAL A 21 42.207 0.925 1.505 1.00 0.00 H new ATOM 0 HG11 VAL A 21 41.526 -0.528 -0.392 1.00 0.00 H new ATOM 0 HG12 VAL A 21 42.002 1.089 -0.963 1.00 0.00 H new ATOM 0 HG13 VAL A 21 43.118 -0.285 -1.148 1.00 0.00 H new ATOM 0 HG21 VAL A 21 42.621 -1.518 1.615 1.00 0.00 H new ATOM 0 HG22 VAL A 21 44.215 -1.282 0.861 1.00 0.00 H new ATOM 0 HG23 VAL A 21 43.888 -0.615 2.478 1.00 0.00 H new ATOM 316 N ASN A 22 43.288 3.681 1.205 1.00 0.00 N ATOM 317 CA ASN A 22 42.730 5.024 0.942 1.00 0.00 C ATOM 318 C ASN A 22 41.830 5.433 2.114 1.00 0.00 C ATOM 319 O ASN A 22 41.911 6.555 2.611 1.00 0.00 O ATOM 320 CB ASN A 22 41.926 5.068 -0.384 1.00 0.00 C ATOM 321 CG ASN A 22 40.963 6.265 -0.408 1.00 0.00 C ATOM 322 OD1 ASN A 22 39.807 6.123 -0.754 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.395 7.443 -0.050 1.00 0.00 N ATOM 0 H ASN A 22 43.434 3.487 2.196 1.00 0.00 H new ATOM 0 HA ASN A 22 43.560 5.724 0.842 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.613 5.133 -1.228 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.363 4.142 -0.502 1.00 0.00 H new ATOM 0 HD21 ASN A 22 40.762 8.243 -0.061 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.365 7.564 0.241 1.00 0.00 H new ATOM 330 N HIS A 23 40.970 4.514 2.543 1.00 0.00 N ATOM 331 CA HIS A 23 40.059 4.791 3.649 1.00 0.00 C ATOM 332 C HIS A 23 39.359 3.512 4.094 1.00 0.00 C ATOM 333 O HIS A 23 38.141 3.383 3.967 1.00 0.00 O ATOM 334 CB HIS A 23 39.016 5.824 3.219 1.00 0.00 C ATOM 335 CG HIS A 23 38.121 6.148 4.383 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.741 6.036 4.307 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.392 6.582 5.657 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.238 6.397 5.502 1.00 0.00 C ATOM 339 NE2 HIS A 23 37.202 6.739 6.363 1.00 0.00 N ATOM 0 H HIS A 23 40.885 3.578 2.146 1.00 0.00 H new ATOM 0 HA HIS A 23 40.637 5.186 4.484 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.510 6.728 2.863 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.425 5.436 2.389 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.379 6.773 6.052 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.184 6.409 5.737 1.00 0.00 H new ATOM 0 HE2 HIS A 23 37.090 7.048 7.329 1.00 0.00 H new ATOM 347 N TYR A 24 40.136 2.568 4.615 1.00 0.00 N ATOM 348 CA TYR A 24 39.581 1.301 5.075 1.00 0.00 C ATOM 349 C TYR A 24 38.773 1.501 6.354 1.00 0.00 C ATOM 350 O TYR A 24 37.941 0.666 6.710 1.00 0.00 O ATOM 351 CB TYR A 24 40.711 0.301 5.330 1.00 0.00 C ATOM 352 CG TYR A 24 40.129 -1.081 5.539 1.00 0.00 C ATOM 353 CD1 TYR A 24 39.998 -1.607 6.845 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.717 -1.847 4.427 1.00 0.00 C ATOM 355 CE1 TYR A 24 39.457 -2.897 7.036 1.00 0.00 C ATOM 356 CE2 TYR A 24 39.174 -3.136 4.618 1.00 0.00 C ATOM 357 CZ TYR A 24 39.044 -3.662 5.922 1.00 0.00 C ATOM 358 OH TYR A 24 38.580 -4.949 6.103 1.00 0.00 O ATOM 0 H TYR A 24 41.146 2.656 4.729 1.00 0.00 H new ATOM 0 HA TYR A 24 38.919 0.912 4.301 1.00 0.00 H new ATOM 0 HB2 TYR A 24 41.400 0.292 4.485 1.00 0.00 H new ATOM 0 HB3 TYR A 24 41.285 0.601 6.207 1.00 0.00 H new ATOM 0 HD1 TYR A 24 40.312 -1.022 7.697 1.00 0.00 H new ATOM 0 HD2 TYR A 24 39.817 -1.446 3.429 1.00 0.00 H new ATOM 0 HE1 TYR A 24 39.359 -3.299 8.034 1.00 0.00 H new ATOM 0 HE2 TYR A 24 38.858 -3.720 3.766 1.00 0.00 H new ATOM 0 HH TYR A 24 38.336 -5.334 5.235 1.00 0.00 H new ATOM 368 N LEU A 25 39.023 2.611 7.039 1.00 0.00 N ATOM 369 CA LEU A 25 38.311 2.910 8.277 1.00 0.00 C ATOM 370 C LEU A 25 38.694 1.900 9.361 1.00 0.00 C ATOM 371 O LEU A 25 39.829 1.884 9.837 1.00 0.00 O ATOM 372 CB LEU A 25 36.791 2.876 8.021 1.00 0.00 C ATOM 373 CG LEU A 25 36.048 3.775 9.024 1.00 0.00 C ATOM 374 CD1 LEU A 25 34.540 3.656 8.786 1.00 0.00 C ATOM 375 CD2 LEU A 25 36.379 3.346 10.462 1.00 0.00 C ATOM 0 H LEU A 25 39.708 3.314 6.761 1.00 0.00 H new ATOM 0 HA LEU A 25 38.589 3.906 8.621 1.00 0.00 H new ATOM 0 HB2 LEU A 25 36.581 3.208 7.004 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.426 1.852 8.104 1.00 0.00 H new ATOM 0 HG LEU A 25 36.363 4.809 8.883 1.00 0.00 H new ATOM 0 HD11 LEU A 25 34.009 4.291 9.495 1.00 0.00 H new ATOM 0 HD12 LEU A 25 34.306 3.972 7.769 1.00 0.00 H new ATOM 0 HD13 LEU A 25 34.230 2.620 8.925 1.00 0.00 H new ATOM 0 HD21 LEU A 25 35.848 3.988 11.165 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.071 2.311 10.613 1.00 0.00 H new ATOM 0 HD23 LEU A 25 37.452 3.434 10.630 1.00 0.00 H new