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= -2.85! C(o=-2.9!,f=-4!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.706 K(o=-0.71,f=-1.5) USER MOD Single : A 18 HIS : no HD1:sc= -2.03 X(o=-2,f=-2.2) USER MOD Single : A 22 ASN : amide:sc= -2.91! C(o=-2.9!,f=-9.4!) USER MOD Single : A 23 HIS : no HE2:sc= -2.18! C(o=-2.2!,f=-4!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 51.720 14.309 -0.319 1.00 0.00 N ATOM 138 CA ARG A 10 50.416 14.274 -0.994 1.00 0.00 C ATOM 139 C ARG A 10 50.160 12.887 -1.567 1.00 0.00 C ATOM 140 O ARG A 10 49.173 12.666 -2.268 1.00 0.00 O ATOM 141 CB ARG A 10 50.386 15.303 -2.125 1.00 0.00 C ATOM 142 CG ARG A 10 50.709 16.690 -1.565 1.00 0.00 C ATOM 143 CD ARG A 10 50.759 17.703 -2.710 1.00 0.00 C ATOM 144 NE ARG A 10 51.119 19.044 -2.172 1.00 0.00 N ATOM 145 CZ ARG A 10 50.317 19.650 -1.339 1.00 0.00 C ATOM 146 NH1 ARG A 10 50.383 19.389 -0.062 1.00 0.00 N ATOM 147 NH2 ARG A 10 49.448 20.516 -1.784 1.00 0.00 N ATOM 0 HA ARG A 10 49.640 14.512 -0.266 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.109 15.033 -2.895 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.404 15.310 -2.598 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.953 16.985 -0.837 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.665 16.669 -1.042 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.491 17.390 -3.455 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.793 17.748 -3.212 1.00 0.00 H new ATOM 0 HE ARG A 10 51.992 19.489 -2.454 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.061 18.711 0.286 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.756 19.863 0.588 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.396 20.719 -2.782 1.00 0.00 H new ATOM 0 HH22 ARG A 10 48.821 20.990 -1.134 1.00 0.00 H new ATOM 161 N HIS A 11 51.054 11.951 -1.257 1.00 0.00 N ATOM 162 CA HIS A 11 50.915 10.579 -1.740 1.00 0.00 C ATOM 163 C HIS A 11 51.552 9.614 -0.786 1.00 0.00 C ATOM 164 O HIS A 11 52.538 9.933 -0.124 1.00 0.00 O ATOM 165 CB HIS A 11 51.522 10.430 -3.135 1.00 0.00 C ATOM 166 CG HIS A 11 50.929 11.466 -4.051 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.476 12.732 -4.187 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.836 11.438 -4.881 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.718 13.409 -5.069 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.705 12.667 -5.523 1.00 0.00 N ATOM 0 H HIS A 11 51.877 12.115 -0.678 1.00 0.00 H new ATOM 0 HA HIS A 11 49.851 10.350 -1.803 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.605 10.548 -3.087 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.327 9.431 -3.524 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.178 10.592 -5.016 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.906 14.428 -5.373 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.989 12.941 -6.196 1.00 0.00 H new ATOM 178 N ALA A 12 50.916 8.442 -0.723 1.00 0.00 N ATOM 179 CA ALA A 12 51.293 7.335 0.153 1.00 0.00 C ATOM 180 C ALA A 12 50.968 7.678 1.574 1.00 0.00 C ATOM 181 O ALA A 12 50.428 6.869 2.325 1.00 0.00 O ATOM 182 CB ALA A 12 52.683 7.148 0.119 1.00 0.00 C ATOM 0 H ALA A 12 50.100 8.233 -1.298 1.00 0.00 H new ATOM 0 HA ALA A 12 50.757 6.448 -0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.955 6.321 0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.995 6.920 -0.900 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.181 8.057 0.456 1.00 0.00 H new ATOM 188 N ALA A 13 51.074 8.994 1.857 1.00 0.00 N ATOM 189 CA ALA A 13 50.484 9.442 3.060 1.00 0.00 C ATOM 190 C ALA A 13 49.055 9.067 2.669 1.00 0.00 C ATOM 191 O ALA A 13 48.074 9.235 3.393 1.00 0.00 O ATOM 192 CB ALA A 13 50.655 10.943 3.259 1.00 0.00 C ATOM 0 H ALA A 13 51.540 9.699 1.286 1.00 0.00 H new ATOM 0 HA ALA A 13 50.872 9.038 3.995 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.186 11.242 4.196 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.717 11.187 3.291 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.185 11.476 2.432 1.00 0.00 H new ATOM 198 N LYS A 14 49.062 8.456 1.419 1.00 0.00 N ATOM 199 CA LYS A 14 47.876 7.913 0.763 1.00 0.00 C ATOM 200 C LYS A 14 47.982 6.410 0.565 1.00 0.00 C ATOM 201 O LYS A 14 48.890 5.774 1.055 1.00 0.00 O ATOM 202 CB LYS A 14 47.862 8.517 -0.625 1.00 0.00 C ATOM 203 CG LYS A 14 46.496 8.358 -1.351 1.00 0.00 C ATOM 204 CD LYS A 14 46.178 9.616 -2.172 1.00 0.00 C ATOM 205 CE LYS A 14 44.857 9.418 -2.918 1.00 0.00 C ATOM 206 NZ LYS A 14 44.644 10.554 -3.859 1.00 0.00 N ATOM 0 H LYS A 14 49.912 8.344 0.867 1.00 0.00 H new ATOM 0 HA LYS A 14 46.995 8.133 1.366 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.107 9.577 -0.555 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.642 8.048 -1.226 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.524 7.486 -2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.706 8.183 -0.620 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.111 10.484 -1.516 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.982 9.814 -2.881 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.874 8.476 -3.466 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.031 9.359 -2.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.746 10.421 -4.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.610 11.446 -3.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.427 10.590 -4.543 1.00 0.00 H new ATOM 220 N HIS A 15 47.045 5.883 -0.227 1.00 0.00 N ATOM 221 CA HIS A 15 47.004 4.465 -0.583 1.00 0.00 C ATOM 222 C HIS A 15 47.497 3.585 0.551 1.00 0.00 C ATOM 223 O HIS A 15 47.898 2.449 0.319 1.00 0.00 O ATOM 224 CB HIS A 15 47.869 4.223 -1.821 1.00 0.00 C ATOM 225 CG HIS A 15 47.301 4.984 -2.987 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.918 6.113 -3.503 1.00 0.00 N ATOM 227 CD2 HIS A 15 46.174 4.792 -3.747 1.00 0.00 C ATOM 228 CE1 HIS A 15 47.166 6.553 -4.527 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.091 5.784 -4.719 1.00 0.00 N ATOM 0 H HIS A 15 46.291 6.431 -0.640 1.00 0.00 H new ATOM 0 HA HIS A 15 45.966 4.203 -0.788 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.894 4.542 -1.630 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.904 3.158 -2.051 1.00 0.00 H new ATOM 0 HD2 HIS A 15 45.461 3.993 -3.611 1.00 0.00 H new ATOM 0 HE1 HIS A 15 47.402 7.423 -5.122 1.00 0.00 H new ATOM 0 HE2 HIS A 15 45.365 5.899 -5.426 1.00 0.00 H new ATOM 237 N ILE A 16 47.460 4.128 1.766 1.00 0.00 N ATOM 238 CA ILE A 16 47.905 3.423 2.944 1.00 0.00 C ATOM 239 C ILE A 16 47.960 4.367 4.091 1.00 0.00 C ATOM 240 O ILE A 16 47.544 4.069 5.205 1.00 0.00 O ATOM 241 CB ILE A 16 49.274 2.704 2.732 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.838 2.216 4.089 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.295 3.662 2.063 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.038 1.259 3.887 1.00 0.00 C ATOM 0 H ILE A 16 47.118 5.071 1.951 1.00 0.00 H new ATOM 0 HA ILE A 16 47.184 2.634 3.159 1.00 0.00 H new ATOM 0 HB ILE A 16 49.111 1.847 2.079 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.150 3.073 4.685 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.054 1.707 4.649 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.243 3.143 1.923 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.911 3.984 1.095 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.448 4.533 2.700 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.412 0.934 4.858 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.718 0.390 3.312 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.831 1.778 3.349 1.00 0.00 H new ATOM 256 N GLY A 17 48.368 5.533 3.776 1.00 0.00 N ATOM 257 CA GLY A 17 48.357 6.588 4.739 1.00 0.00 C ATOM 258 C GLY A 17 46.949 7.121 4.719 1.00 0.00 C ATOM 259 O GLY A 17 46.528 7.874 5.597 1.00 0.00 O ATOM 0 H GLY A 17 48.719 5.794 2.854 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.626 6.221 5.729 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.077 7.365 4.481 1.00 0.00 H new ATOM 263 N HIS A 18 46.196 6.670 3.683 1.00 0.00 N ATOM 264 CA HIS A 18 44.791 7.059 3.532 1.00 0.00 C ATOM 265 C HIS A 18 43.884 6.012 4.189 1.00 0.00 C ATOM 266 O HIS A 18 42.853 6.367 4.763 1.00 0.00 O ATOM 267 CB HIS A 18 44.425 7.211 2.027 1.00 0.00 C ATOM 268 CG HIS A 18 44.426 8.669 1.618 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.693 9.129 0.535 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.064 9.772 2.134 1.00 0.00 C ATOM 271 CE1 HIS A 18 43.905 10.454 0.435 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.732 10.897 1.385 1.00 0.00 N ATOM 0 H HIS A 18 46.542 6.045 2.955 1.00 0.00 H new ATOM 0 HA HIS A 18 44.642 8.020 4.024 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.138 6.657 1.417 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.442 6.777 1.841 1.00 0.00 H new ATOM 0 HD2 HIS A 18 45.722 9.766 2.990 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.460 11.083 -0.322 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.052 11.855 1.531 1.00 0.00 H new ATOM 280 N ALA A 19 44.249 4.722 4.109 1.00 0.00 N ATOM 281 CA ALA A 19 43.394 3.682 4.723 1.00 0.00 C ATOM 282 C ALA A 19 44.187 2.461 5.173 1.00 0.00 C ATOM 283 O ALA A 19 43.641 1.362 5.260 1.00 0.00 O ATOM 284 CB ALA A 19 42.313 3.249 3.747 1.00 0.00 C ATOM 0 H ALA A 19 45.092 4.379 3.647 1.00 0.00 H new ATOM 0 HA ALA A 19 42.944 4.128 5.610 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.690 2.484 4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.696 4.108 3.483 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.776 2.844 2.847 1.00 0.00 H new ATOM 290 N ALA A 20 45.461 2.654 5.471 1.00 0.00 N ATOM 291 CA ALA A 20 46.303 1.553 5.932 1.00 0.00 C ATOM 292 C ALA A 20 46.415 0.447 4.879 1.00 0.00 C ATOM 293 O ALA A 20 47.193 -0.490 5.049 1.00 0.00 O ATOM 294 CB ALA A 20 45.734 0.979 7.226 1.00 0.00 C ATOM 0 H ALA A 20 45.936 3.554 5.404 1.00 0.00 H new ATOM 0 HA ALA A 20 47.304 1.947 6.109 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.364 0.158 7.568 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.707 1.757 7.989 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.724 0.611 7.048 1.00 0.00 H new ATOM 300 N VAL A 21 45.636 0.548 3.796 1.00 0.00 N ATOM 301 CA VAL A 21 45.668 -0.473 2.742 1.00 0.00 C ATOM 302 C VAL A 21 45.313 0.122 1.380 1.00 0.00 C ATOM 303 O VAL A 21 45.693 -0.429 0.348 1.00 0.00 O ATOM 304 CB VAL A 21 44.669 -1.613 3.039 1.00 0.00 C ATOM 305 CG1 VAL A 21 44.775 -2.683 1.945 1.00 0.00 C ATOM 306 CG2 VAL A 21 44.986 -2.240 4.403 1.00 0.00 C ATOM 0 H VAL A 21 44.985 1.314 3.627 1.00 0.00 H new ATOM 0 HA VAL A 21 46.685 -0.865 2.720 1.00 0.00 H new ATOM 0 HB VAL A 21 43.657 -1.209 3.057 1.00 0.00 H new ATOM 0 HG11 VAL A 21 44.070 -3.488 2.154 1.00 0.00 H new ATOM 0 HG12 VAL A 21 44.542 -2.238 0.977 1.00 0.00 H new ATOM 0 HG13 VAL A 21 45.788 -3.084 1.925 1.00 0.00 H new ATOM 0 HG21 VAL A 21 44.278 -3.043 4.607 1.00 0.00 H new ATOM 0 HG22 VAL A 21 45.999 -2.643 4.392 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.906 -1.480 5.180 1.00 0.00 H new ATOM 316 N ASN A 22 44.577 1.234 1.370 1.00 0.00 N ATOM 317 CA ASN A 22 44.188 1.848 0.102 1.00 0.00 C ATOM 318 C ASN A 22 43.412 3.150 0.327 1.00 0.00 C ATOM 319 O ASN A 22 43.996 4.229 0.412 1.00 0.00 O ATOM 320 CB ASN A 22 43.326 0.861 -0.704 1.00 0.00 C ATOM 321 CG ASN A 22 42.354 0.147 0.237 1.00 0.00 C ATOM 322 OD1 ASN A 22 42.086 0.619 1.325 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.810 -0.979 -0.136 1.00 0.00 N ATOM 0 H ASN A 22 44.245 1.718 2.204 1.00 0.00 H new ATOM 0 HA ASN A 22 45.095 2.088 -0.453 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.774 1.393 -1.479 1.00 0.00 H new ATOM 0 HB3 ASN A 22 43.962 0.133 -1.208 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.161 -1.462 0.485 1.00 0.00 H new ATOM 0 HD22 ASN A 22 42.034 -1.376 -1.048 1.00 0.00 H new ATOM 330 N HIS A 23 42.090 3.039 0.414 1.00 0.00 N ATOM 331 CA HIS A 23 41.237 4.207 0.616 1.00 0.00 C ATOM 332 C HIS A 23 39.888 3.786 1.207 1.00 0.00 C ATOM 333 O HIS A 23 39.835 3.199 2.287 1.00 0.00 O ATOM 334 CB HIS A 23 41.024 4.925 -0.722 1.00 0.00 C ATOM 335 CG HIS A 23 40.257 6.198 -0.493 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.254 6.619 -1.352 1.00 0.00 N ATOM 337 CD2 HIS A 23 40.337 7.156 0.489 1.00 0.00 C ATOM 338 CE1 HIS A 23 38.773 7.782 -0.875 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.398 8.154 0.246 1.00 0.00 N ATOM 0 H HIS A 23 41.586 2.155 0.348 1.00 0.00 H new ATOM 0 HA HIS A 23 41.724 4.886 1.316 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.986 5.146 -1.185 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.479 4.279 -1.411 1.00 0.00 H new ATOM 0 HD1 HIS A 23 38.938 6.135 -2.193 1.00 0.00 H new ATOM 0 HD2 HIS A 23 41.024 7.137 1.322 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.979 8.346 -1.341 1.00 0.00 H new ATOM 347 N TYR A 24 38.803 4.085 0.495 1.00 0.00 N ATOM 348 CA TYR A 24 37.467 3.727 0.961 1.00 0.00 C ATOM 349 C TYR A 24 37.271 4.149 2.414 1.00 0.00 C ATOM 350 O TYR A 24 36.360 3.672 3.091 1.00 0.00 O ATOM 351 CB TYR A 24 37.255 2.217 0.833 1.00 0.00 C ATOM 352 CG TYR A 24 37.462 1.801 -0.604 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.723 1.332 -1.031 1.00 0.00 C ATOM 354 CD2 TYR A 24 36.391 1.879 -1.522 1.00 0.00 C ATOM 355 CE1 TYR A 24 38.915 0.942 -2.375 1.00 0.00 C ATOM 356 CE2 TYR A 24 36.582 1.489 -2.865 1.00 0.00 C ATOM 357 CZ TYR A 24 37.844 1.020 -3.292 1.00 0.00 C ATOM 358 OH TYR A 24 38.010 0.570 -4.585 1.00 0.00 O ATOM 0 H TYR A 24 38.823 4.571 -0.401 1.00 0.00 H new ATOM 0 HA TYR A 24 36.737 4.250 0.343 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.951 1.685 1.481 1.00 0.00 H new ATOM 0 HB3 TYR A 24 36.249 1.951 1.159 1.00 0.00 H new ATOM 0 HD1 TYR A 24 39.542 1.271 -0.329 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.426 2.237 -1.196 1.00 0.00 H new ATOM 0 HE1 TYR A 24 39.880 0.584 -2.701 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.763 1.549 -3.566 1.00 0.00 H new ATOM 0 HH TYR A 24 37.176 0.695 -5.084 1.00 0.00 H new ATOM 368 N LEU A 25 38.130 5.046 2.887 1.00 0.00 N ATOM 369 CA LEU A 25 38.040 5.524 4.262 1.00 0.00 C ATOM 370 C LEU A 25 37.984 4.347 5.234 1.00 0.00 C ATOM 371 O LEU A 25 37.657 4.515 6.409 1.00 0.00 O ATOM 372 CB LEU A 25 36.793 6.401 4.430 1.00 0.00 C ATOM 373 CG LEU A 25 36.635 7.324 3.215 1.00 0.00 C ATOM 374 CD1 LEU A 25 35.450 8.265 3.447 1.00 0.00 C ATOM 375 CD2 LEU A 25 37.914 8.149 3.016 1.00 0.00 C ATOM 0 H LEU A 25 38.891 5.454 2.344 1.00 0.00 H new ATOM 0 HA LEU A 25 38.927 6.117 4.484 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.908 5.773 4.538 1.00 0.00 H new ATOM 0 HB3 LEU A 25 36.876 6.995 5.340 1.00 0.00 H new ATOM 0 HG LEU A 25 36.458 6.722 2.324 1.00 0.00 H new ATOM 0 HD11 LEU A 25 35.334 8.923 2.586 1.00 0.00 H new ATOM 0 HD12 LEU A 25 34.541 7.679 3.581 1.00 0.00 H new ATOM 0 HD13 LEU A 25 35.630 8.864 4.340 1.00 0.00 H new ATOM 0 HD21 LEU A 25 37.795 8.802 2.152 1.00 0.00 H new ATOM 0 HD22 LEU A 25 38.099 8.753 3.904 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.757 7.479 2.851 1.00 0.00 H new