USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 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 Single : A 11 HIS : no HD1:sc= -0.427 X(o=-0.43,f=-0.28) USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= -0.0132 (180deg=-0.257) USER MOD Single : A 15 HIS : no HD1:sc= -4.47! C(o=-4.5!,f=-4.9!) USER MOD Single : A 18 HIS : no HD1:sc= -4.12! K(o=-4.1!,f=-2) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.846 X(o=-0.85,f=-1.3) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.585 14.943 0.472 1.00 0.00 N ATOM 138 CA ARG A 10 51.158 14.995 0.150 1.00 0.00 C ATOM 139 C ARG A 10 50.765 13.781 -0.681 1.00 0.00 C ATOM 140 O ARG A 10 49.773 13.807 -1.409 1.00 0.00 O ATOM 141 CB ARG A 10 50.836 16.275 -0.627 1.00 0.00 C ATOM 142 CG ARG A 10 50.989 17.494 0.290 1.00 0.00 C ATOM 143 CD ARG A 10 50.456 18.738 -0.422 1.00 0.00 C ATOM 144 NE ARG A 10 48.981 18.617 -0.599 1.00 0.00 N ATOM 145 CZ ARG A 10 48.316 19.566 -1.200 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.047 19.733 -0.947 1.00 0.00 N ATOM 147 NH2 ARG A 10 48.919 20.347 -2.053 1.00 0.00 N ATOM 0 HA ARG A 10 50.592 14.992 1.081 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.503 16.368 -1.484 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.819 16.228 -1.017 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.444 17.333 1.220 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.037 17.634 0.554 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.691 19.630 0.158 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.941 18.851 -1.392 1.00 0.00 H new ATOM 0 HE ARG A 10 48.491 17.793 -0.251 1.00 0.00 H new ATOM 0 HH11 ARG A 10 46.575 19.122 -0.280 1.00 0.00 H new ATOM 0 HH12 ARG A 10 46.527 20.474 -1.416 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.911 20.217 -2.251 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.398 21.088 -2.522 1.00 0.00 H new ATOM 161 N HIS A 11 51.547 12.714 -0.553 1.00 0.00 N ATOM 162 CA HIS A 11 51.276 11.480 -1.282 1.00 0.00 C ATOM 163 C HIS A 11 51.835 10.303 -0.544 1.00 0.00 C ATOM 164 O HIS A 11 52.848 10.407 0.144 1.00 0.00 O ATOM 165 CB HIS A 11 51.847 11.544 -2.699 1.00 0.00 C ATOM 166 CG HIS A 11 51.413 10.328 -3.470 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.208 10.277 -4.153 1.00 0.00 N ATOM 168 CD2 HIS A 11 52.011 9.110 -3.675 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.120 9.066 -4.731 1.00 0.00 C ATOM 170 NE2 HIS A 11 51.194 8.315 -4.472 1.00 0.00 N ATOM 0 H HIS A 11 52.371 12.679 0.047 1.00 0.00 H new ATOM 0 HA HIS A 11 50.195 11.362 -1.358 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.502 12.448 -3.201 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.935 11.595 -2.662 1.00 0.00 H new ATOM 0 HD2 HIS A 11 52.971 8.814 -3.278 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.283 8.740 -5.331 1.00 0.00 H new ATOM 0 HE2 HIS A 11 51.376 7.363 -4.790 1.00 0.00 H new ATOM 178 N ALA A 12 51.102 9.200 -0.687 1.00 0.00 N ATOM 179 CA ALA A 12 51.386 7.924 -0.041 1.00 0.00 C ATOM 180 C ALA A 12 51.099 8.026 1.425 1.00 0.00 C ATOM 181 O ALA A 12 50.510 7.133 2.028 1.00 0.00 O ATOM 182 CB ALA A 12 52.753 7.623 -0.141 1.00 0.00 C ATOM 0 H ALA A 12 50.269 9.171 -1.274 1.00 0.00 H new ATOM 0 HA ALA A 12 50.773 7.164 -0.526 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.952 6.668 0.345 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.036 7.561 -1.192 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.335 8.406 0.346 1.00 0.00 H new ATOM 188 N ALA A 13 51.298 9.260 1.937 1.00 0.00 N ATOM 189 CA ALA A 13 50.748 9.523 3.210 1.00 0.00 C ATOM 190 C ALA A 13 49.294 9.326 2.779 1.00 0.00 C ATOM 191 O ALA A 13 48.328 9.443 3.533 1.00 0.00 O ATOM 192 CB ALA A 13 51.025 10.946 3.674 1.00 0.00 C ATOM 0 H ALA A 13 51.808 10.023 1.493 1.00 0.00 H new ATOM 0 HA ALA A 13 51.110 8.931 4.050 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.582 11.101 4.658 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.102 11.107 3.731 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.590 11.651 2.966 1.00 0.00 H new ATOM 198 N LYS A 14 49.255 8.941 1.441 1.00 0.00 N ATOM 199 CA LYS A 14 48.031 8.612 0.717 1.00 0.00 C ATOM 200 C LYS A 14 48.039 7.166 0.228 1.00 0.00 C ATOM 201 O LYS A 14 48.891 6.390 0.603 1.00 0.00 O ATOM 202 CB LYS A 14 48.048 9.481 -0.523 1.00 0.00 C ATOM 203 CG LYS A 14 46.664 9.551 -1.233 1.00 0.00 C ATOM 204 CD LYS A 14 46.384 10.980 -1.723 1.00 0.00 C ATOM 205 CE LYS A 14 45.022 11.022 -2.420 1.00 0.00 C ATOM 206 NZ LYS A 14 45.105 10.290 -3.716 1.00 0.00 N ATOM 0 H LYS A 14 50.094 8.862 0.867 1.00 0.00 H new ATOM 0 HA LYS A 14 47.168 8.761 1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.362 10.488 -0.250 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.790 9.094 -1.222 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.646 8.861 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.879 9.235 -0.546 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.396 11.673 -0.882 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.167 11.300 -2.411 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.261 10.571 -1.783 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.721 12.055 -2.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.287 10.539 -4.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.982 10.554 -4.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.103 9.266 -3.537 1.00 0.00 H new ATOM 220 N HIS A 15 47.086 6.853 -0.667 1.00 0.00 N ATOM 221 CA HIS A 15 46.971 5.527 -1.283 1.00 0.00 C ATOM 222 C HIS A 15 47.403 4.430 -0.333 1.00 0.00 C ATOM 223 O HIS A 15 47.778 3.342 -0.765 1.00 0.00 O ATOM 224 CB HIS A 15 47.835 5.471 -2.546 1.00 0.00 C ATOM 225 CG HIS A 15 47.548 4.202 -3.302 1.00 0.00 C ATOM 226 ND1 HIS A 15 46.420 4.053 -4.094 1.00 0.00 N ATOM 227 CD2 HIS A 15 48.233 3.017 -3.398 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.460 2.818 -4.627 1.00 0.00 C ATOM 229 NE2 HIS A 15 47.544 2.144 -4.236 1.00 0.00 N ATOM 0 H HIS A 15 46.376 7.514 -0.981 1.00 0.00 H new ATOM 0 HA HIS A 15 45.923 5.365 -1.534 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.630 6.336 -3.177 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.891 5.515 -2.278 1.00 0.00 H new ATOM 0 HD2 HIS A 15 49.165 2.795 -2.899 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.706 2.420 -5.291 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.810 1.194 -4.495 1.00 0.00 H new ATOM 237 N ILE A 16 47.339 4.734 0.956 1.00 0.00 N ATOM 238 CA ILE A 16 47.715 3.806 1.987 1.00 0.00 C ATOM 239 C ILE A 16 47.761 4.518 3.288 1.00 0.00 C ATOM 240 O ILE A 16 47.192 4.086 4.291 1.00 0.00 O ATOM 241 CB ILE A 16 49.064 3.055 1.696 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.548 2.336 2.985 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.158 4.053 1.213 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.506 1.177 2.650 1.00 0.00 C ATOM 0 H ILE A 16 47.022 5.638 1.307 1.00 0.00 H new ATOM 0 HA ILE A 16 46.956 3.024 2.018 1.00 0.00 H new ATOM 0 HB ILE A 16 48.890 2.322 0.908 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.051 3.051 3.636 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.689 1.953 3.536 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.084 3.512 1.017 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.825 4.544 0.299 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.333 4.803 1.985 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.828 0.693 3.572 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.993 0.451 2.019 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.376 1.566 2.121 1.00 0.00 H new ATOM 256 N GLY A 17 48.347 5.647 3.224 1.00 0.00 N ATOM 257 CA GLY A 17 48.381 6.511 4.359 1.00 0.00 C ATOM 258 C GLY A 17 46.990 7.069 4.481 1.00 0.00 C ATOM 259 O GLY A 17 46.592 7.581 5.527 1.00 0.00 O ATOM 0 H GLY A 17 48.818 6.008 2.394 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.665 5.966 5.259 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.113 7.307 4.224 1.00 0.00 H new ATOM 263 N HIS A 18 46.215 6.901 3.385 1.00 0.00 N ATOM 264 CA HIS A 18 44.818 7.335 3.392 1.00 0.00 C ATOM 265 C HIS A 18 43.997 6.232 4.030 1.00 0.00 C ATOM 266 O HIS A 18 43.076 6.486 4.806 1.00 0.00 O ATOM 267 CB HIS A 18 44.294 7.586 1.973 1.00 0.00 C ATOM 268 CG HIS A 18 42.913 8.181 2.051 1.00 0.00 C ATOM 269 ND1 HIS A 18 42.614 9.420 1.506 1.00 0.00 N ATOM 270 CD2 HIS A 18 41.745 7.723 2.609 1.00 0.00 C ATOM 271 CE1 HIS A 18 41.314 9.664 1.746 1.00 0.00 C ATOM 272 NE2 HIS A 18 40.737 8.663 2.415 1.00 0.00 N ATOM 0 H HIS A 18 46.531 6.479 2.512 1.00 0.00 H new ATOM 0 HA HIS A 18 44.740 8.271 3.946 1.00 0.00 H new ATOM 0 HB2 HIS A 18 44.964 8.261 1.440 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.269 6.652 1.412 1.00 0.00 H new ATOM 0 HD2 HIS A 18 41.627 6.779 3.120 1.00 0.00 H new ATOM 0 HE1 HIS A 18 40.799 10.561 1.435 1.00 0.00 H new ATOM 0 HE2 HIS A 18 39.765 8.600 2.719 1.00 0.00 H new ATOM 280 N ALA A 19 44.359 4.994 3.696 1.00 0.00 N ATOM 281 CA ALA A 19 43.667 3.826 4.242 1.00 0.00 C ATOM 282 C ALA A 19 44.545 2.584 4.117 1.00 0.00 C ATOM 283 O ALA A 19 45.041 2.051 5.110 1.00 0.00 O ATOM 284 CB ALA A 19 42.347 3.615 3.503 1.00 0.00 C ATOM 0 H ALA A 19 45.121 4.774 3.055 1.00 0.00 H new ATOM 0 HA ALA A 19 43.460 3.999 5.298 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.836 2.744 3.913 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.717 4.496 3.624 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.545 3.454 2.443 1.00 0.00 H new ATOM 290 N ALA A 20 44.725 2.140 2.886 1.00 0.00 N ATOM 291 CA ALA A 20 45.537 0.969 2.599 1.00 0.00 C ATOM 292 C ALA A 20 45.717 0.870 1.095 1.00 0.00 C ATOM 293 O ALA A 20 46.634 0.215 0.600 1.00 0.00 O ATOM 294 CB ALA A 20 44.859 -0.285 3.132 1.00 0.00 C ATOM 0 H ALA A 20 44.315 2.577 2.061 1.00 0.00 H new ATOM 0 HA ALA A 20 46.508 1.061 3.085 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.477 -1.155 2.911 1.00 0.00 H new ATOM 0 HB2 ALA A 20 44.729 -0.198 4.211 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.885 -0.402 2.657 1.00 0.00 H new ATOM 300 N VAL A 21 44.819 1.546 0.379 1.00 0.00 N ATOM 301 CA VAL A 21 44.842 1.570 -1.080 1.00 0.00 C ATOM 302 C VAL A 21 44.278 2.899 -1.590 1.00 0.00 C ATOM 303 O VAL A 21 44.480 3.247 -2.750 1.00 0.00 O ATOM 304 CB VAL A 21 43.989 0.419 -1.666 1.00 0.00 C ATOM 305 CG1 VAL A 21 44.273 0.268 -3.164 1.00 0.00 C ATOM 306 CG2 VAL A 21 44.333 -0.893 -0.954 1.00 0.00 C ATOM 0 H VAL A 21 44.060 2.089 0.792 1.00 0.00 H new ATOM 0 HA VAL A 21 45.877 1.451 -1.399 1.00 0.00 H new ATOM 0 HB VAL A 21 42.934 0.651 -1.519 1.00 0.00 H new ATOM 0 HG11 VAL A 21 43.669 -0.544 -3.569 1.00 0.00 H new ATOM 0 HG12 VAL A 21 44.023 1.197 -3.677 1.00 0.00 H new ATOM 0 HG13 VAL A 21 45.329 0.044 -3.313 1.00 0.00 H new ATOM 0 HG21 VAL A 21 43.731 -1.701 -1.369 1.00 0.00 H new ATOM 0 HG22 VAL A 21 45.390 -1.118 -1.097 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.124 -0.795 0.111 1.00 0.00 H new ATOM 316 N ASN A 22 43.573 3.627 -0.704 1.00 0.00 N ATOM 317 CA ASN A 22 42.960 4.926 -1.046 1.00 0.00 C ATOM 318 C ASN A 22 41.828 5.238 -0.065 1.00 0.00 C ATOM 319 O ASN A 22 41.628 6.388 0.324 1.00 0.00 O ATOM 320 CB ASN A 22 42.395 4.906 -2.485 1.00 0.00 C ATOM 321 CG ASN A 22 41.379 6.039 -2.698 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.701 7.199 -2.529 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.160 5.747 -3.063 1.00 0.00 N ATOM 0 H ASN A 22 43.413 3.336 0.260 1.00 0.00 H new ATOM 0 HA ASN A 22 43.730 5.695 -0.981 1.00 0.00 H new ATOM 0 HB2 ASN A 22 43.211 5.006 -3.201 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.918 3.945 -2.678 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.478 6.492 -3.206 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.889 4.774 -3.205 1.00 0.00 H new ATOM 330 N HIS A 23 41.079 4.208 0.303 1.00 0.00 N ATOM 331 CA HIS A 23 39.950 4.377 1.212 1.00 0.00 C ATOM 332 C HIS A 23 39.470 3.028 1.732 1.00 0.00 C ATOM 333 O HIS A 23 38.375 2.918 2.284 1.00 0.00 O ATOM 334 CB HIS A 23 38.803 5.082 0.486 1.00 0.00 C ATOM 335 CG HIS A 23 37.713 5.413 1.468 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.494 4.754 1.468 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.644 6.330 2.489 1.00 0.00 C ATOM 338 CE1 HIS A 23 35.750 5.278 2.458 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.403 6.242 3.112 1.00 0.00 N ATOM 0 H HIS A 23 41.230 3.250 -0.011 1.00 0.00 H new ATOM 0 HA HIS A 23 40.276 4.982 2.058 1.00 0.00 H new ATOM 0 HB2 HIS A 23 39.166 5.993 0.009 1.00 0.00 H new ATOM 0 HB3 HIS A 23 38.412 4.442 -0.305 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.432 7.014 2.766 1.00 0.00 H new ATOM 0 HE1 HIS A 23 34.746 4.958 2.695 1.00 0.00 H new ATOM 0 HE2 HIS A 23 36.065 6.795 3.899 1.00 0.00 H new ATOM 347 N TYR A 24 40.293 2.001 1.547 1.00 0.00 N ATOM 348 CA TYR A 24 39.942 0.657 2.000 1.00 0.00 C ATOM 349 C TYR A 24 40.176 0.523 3.502 1.00 0.00 C ATOM 350 O TYR A 24 40.711 -0.482 3.970 1.00 0.00 O ATOM 351 CB TYR A 24 40.784 -0.378 1.252 1.00 0.00 C ATOM 352 CG TYR A 24 40.348 -1.771 1.649 1.00 0.00 C ATOM 353 CD1 TYR A 24 41.194 -2.589 2.436 1.00 0.00 C ATOM 354 CD2 TYR A 24 39.090 -2.258 1.232 1.00 0.00 C ATOM 355 CE1 TYR A 24 40.779 -3.889 2.802 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.676 -3.557 1.599 1.00 0.00 C ATOM 357 CZ TYR A 24 39.520 -4.372 2.384 1.00 0.00 C ATOM 358 OH TYR A 24 39.120 -5.646 2.734 1.00 0.00 O ATOM 0 H TYR A 24 41.202 2.071 1.090 1.00 0.00 H new ATOM 0 HA TYR A 24 38.886 0.483 1.793 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.672 -0.244 0.176 1.00 0.00 H new ATOM 0 HB3 TYR A 24 41.840 -0.237 1.482 1.00 0.00 H new ATOM 0 HD1 TYR A 24 42.157 -2.219 2.757 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.443 -1.636 0.631 1.00 0.00 H new ATOM 0 HE1 TYR A 24 41.425 -4.513 3.402 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.713 -3.927 1.279 1.00 0.00 H new ATOM 0 HH TYR A 24 38.228 -5.821 2.367 1.00 0.00 H new ATOM 368 N LEU A 25 39.774 1.545 4.255 1.00 0.00 N ATOM 369 CA LEU A 25 39.947 1.533 5.708 1.00 0.00 C ATOM 370 C LEU A 25 39.523 0.183 6.296 1.00 0.00 C ATOM 371 O LEU A 25 39.779 -0.103 7.466 1.00 0.00 O ATOM 372 CB LEU A 25 39.134 2.677 6.352 1.00 0.00 C ATOM 373 CG LEU A 25 37.798 2.869 5.619 1.00 0.00 C ATOM 374 CD1 LEU A 25 37.029 1.543 5.554 1.00 0.00 C ATOM 375 CD2 LEU A 25 36.960 3.906 6.375 1.00 0.00 C ATOM 0 H LEU A 25 39.329 2.386 3.888 1.00 0.00 H new ATOM 0 HA LEU A 25 41.004 1.684 5.928 1.00 0.00 H new ATOM 0 HB2 LEU A 25 38.950 2.453 7.403 1.00 0.00 H new ATOM 0 HB3 LEU A 25 39.709 3.602 6.320 1.00 0.00 H new ATOM 0 HG LEU A 25 37.993 3.211 4.603 1.00 0.00 H new ATOM 0 HD11 LEU A 25 36.085 1.695 5.032 1.00 0.00 H new ATOM 0 HD12 LEU A 25 37.624 0.803 5.019 1.00 0.00 H new ATOM 0 HD13 LEU A 25 36.831 1.187 6.565 1.00 0.00 H new ATOM 0 HD21 LEU A 25 36.009 4.049 5.862 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.775 3.554 7.390 1.00 0.00 H new ATOM 0 HD23 LEU A 25 37.499 4.853 6.411 1.00 0.00 H new