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 11 HIS :FLIP no HD1:sc= -3.48 F(o=-5.2,f=-4.4) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -155:sc= -0.956 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.857 X(o=-0.86,f=-0.86) USER MOD Single : A 18 HIS : no HE2:sc= -1.99 K(o=-2,f=-3.4!) USER MOD Single : A 22 ASN : amide:sc= -0.797 X(o=-0.8,f=-1.1!) USER MOD Single : A 23 HIS : no HD1:sc= -2.27! C(o=-2.3!,f=-2.7!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.097 14.719 0.177 1.00 0.00 N ATOM 138 CA ARG A 10 50.696 14.785 -0.249 1.00 0.00 C ATOM 139 C ARG A 10 50.322 13.526 -1.019 1.00 0.00 C ATOM 140 O ARG A 10 49.289 13.478 -1.687 1.00 0.00 O ATOM 141 CB ARG A 10 50.473 16.012 -1.137 1.00 0.00 C ATOM 142 CG ARG A 10 50.700 17.288 -0.322 1.00 0.00 C ATOM 143 CD ARG A 10 50.233 18.500 -1.130 1.00 0.00 C ATOM 144 NE ARG A 10 48.751 18.460 -1.275 1.00 0.00 N ATOM 145 CZ ARG A 10 48.139 19.367 -1.986 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.335 20.633 -1.737 1.00 0.00 N ATOM 147 NH2 ARG A 10 47.332 19.008 -2.947 1.00 0.00 N ATOM 0 HA ARG A 10 50.067 14.864 0.638 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.155 15.986 -1.987 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.460 16.002 -1.540 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.153 17.233 0.619 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.756 17.389 -0.072 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.535 19.421 -0.632 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.705 18.499 -2.112 1.00 0.00 H new ATOM 0 HE ARG A 10 48.214 17.723 -0.818 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.967 20.913 -0.987 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.857 21.342 -2.293 1.00 0.00 H new ATOM 0 HH21 ARG A 10 47.180 18.018 -3.142 1.00 0.00 H new ATOM 0 HH22 ARG A 10 46.854 19.717 -3.503 1.00 0.00 H new ATOM 161 N HIS A 11 51.166 12.504 -0.913 1.00 0.00 N ATOM 162 CA HIS A 11 50.915 11.237 -1.593 1.00 0.00 C ATOM 163 C HIS A 11 51.563 10.105 -0.853 1.00 0.00 C ATOM 164 O HIS A 11 52.617 10.271 -0.242 1.00 0.00 O ATOM 165 CB HIS A 11 51.412 11.287 -3.038 1.00 0.00 C ATOM 166 CG HIS A 11 50.653 12.343 -3.793 1.00 0.00 C ATOM 167 ND1 HIS A 11 50.903 13.675 -4.009 1.00 0.00 N flip ATOM 168 CD2 HIS A 11 49.461 12.071 -4.445 1.00 0.00 C flip ATOM 169 CE1 HIS A 11 49.883 14.223 -4.782 1.00 0.00 C flip ATOM 170 NE2 HIS A 11 49.041 13.214 -5.016 1.00 0.00 N flip ATOM 0 H HIS A 11 52.026 12.528 -0.365 1.00 0.00 H new ATOM 0 HA HIS A 11 49.838 11.068 -1.609 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.480 11.506 -3.059 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.276 10.316 -3.514 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.960 11.115 -4.487 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.792 15.245 -5.120 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.183 13.299 -5.562 1.00 0.00 H new ATOM 178 N ALA A 12 50.863 8.969 -0.905 1.00 0.00 N ATOM 179 CA ALA A 12 51.244 7.729 -0.234 1.00 0.00 C ATOM 180 C ALA A 12 51.056 7.876 1.245 1.00 0.00 C ATOM 181 O ALA A 12 50.539 6.990 1.919 1.00 0.00 O ATOM 182 CB ALA A 12 52.613 7.482 -0.417 1.00 0.00 C ATOM 0 H ALA A 12 49.992 8.887 -1.430 1.00 0.00 H new ATOM 0 HA ALA A 12 50.631 6.928 -0.647 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.886 6.555 0.087 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.827 7.392 -1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.191 8.306 0.001 1.00 0.00 H new ATOM 188 N ALA A 13 51.248 9.132 1.699 1.00 0.00 N ATOM 189 CA ALA A 13 50.779 9.425 2.997 1.00 0.00 C ATOM 190 C ALA A 13 49.306 9.163 2.679 1.00 0.00 C ATOM 191 O ALA A 13 48.395 9.255 3.500 1.00 0.00 O ATOM 192 CB ALA A 13 51.037 10.874 3.390 1.00 0.00 C ATOM 0 H ALA A 13 51.701 9.894 1.194 1.00 0.00 H new ATOM 0 HA ALA A 13 51.220 8.877 3.830 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.658 11.051 4.397 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.108 11.072 3.365 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.529 11.537 2.690 1.00 0.00 H new ATOM 198 N LYS A 14 49.185 8.744 1.355 1.00 0.00 N ATOM 199 CA LYS A 14 47.926 8.345 0.732 1.00 0.00 C ATOM 200 C LYS A 14 47.943 6.879 0.325 1.00 0.00 C ATOM 201 O LYS A 14 48.853 6.149 0.656 1.00 0.00 O ATOM 202 CB LYS A 14 47.822 9.137 -0.556 1.00 0.00 C ATOM 203 CG LYS A 14 46.382 9.128 -1.157 1.00 0.00 C ATOM 204 CD LYS A 14 46.012 10.507 -1.734 1.00 0.00 C ATOM 205 CE LYS A 14 46.840 10.781 -2.990 1.00 0.00 C ATOM 206 NZ LYS A 14 46.721 12.221 -3.358 1.00 0.00 N ATOM 0 H LYS A 14 49.982 8.687 0.721 1.00 0.00 H new ATOM 0 HA LYS A 14 47.109 8.515 1.433 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.126 10.167 -0.369 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.518 8.726 -1.287 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.317 8.373 -1.941 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.665 8.849 -0.385 1.00 0.00 H new ATOM 0 HD2 LYS A 14 44.949 10.538 -1.974 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.194 11.283 -0.991 1.00 0.00 H new ATOM 0 HE2 LYS A 14 47.885 10.525 -2.813 1.00 0.00 H new ATOM 0 HE3 LYS A 14 46.493 10.155 -3.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 46.899 12.335 -4.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 45.763 12.558 -3.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 47.418 12.775 -2.820 1.00 0.00 H new ATOM 220 N HIS A 15 46.921 6.493 -0.450 1.00 0.00 N ATOM 221 CA HIS A 15 46.778 5.133 -0.981 1.00 0.00 C ATOM 222 C HIS A 15 47.297 4.086 -0.011 1.00 0.00 C ATOM 223 O HIS A 15 47.552 2.949 -0.401 1.00 0.00 O ATOM 224 CB HIS A 15 47.533 5.017 -2.307 1.00 0.00 C ATOM 225 CG HIS A 15 47.249 3.680 -2.933 1.00 0.00 C ATOM 226 ND1 HIS A 15 48.258 2.856 -3.408 1.00 0.00 N ATOM 227 CD2 HIS A 15 46.074 3.008 -3.171 1.00 0.00 C ATOM 228 CE1 HIS A 15 47.677 1.748 -3.902 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.349 1.788 -3.782 1.00 0.00 N ATOM 0 H HIS A 15 46.166 7.120 -0.727 1.00 0.00 H new ATOM 0 HA HIS A 15 45.715 4.948 -1.134 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.229 5.818 -2.981 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.604 5.131 -2.139 1.00 0.00 H new ATOM 0 HD2 HIS A 15 45.088 3.371 -2.922 1.00 0.00 H new ATOM 0 HE1 HIS A 15 48.220 0.925 -4.343 1.00 0.00 H new ATOM 0 HE2 HIS A 15 45.679 1.077 -4.075 1.00 0.00 H new ATOM 237 N ILE A 16 47.439 4.485 1.244 1.00 0.00 N ATOM 238 CA ILE A 16 47.919 3.610 2.278 1.00 0.00 C ATOM 239 C ILE A 16 48.066 4.371 3.545 1.00 0.00 C ATOM 240 O ILE A 16 47.616 3.957 4.613 1.00 0.00 O ATOM 241 CB ILE A 16 49.233 2.877 1.882 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.869 2.221 3.131 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.239 3.871 1.241 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.907 1.151 2.734 1.00 0.00 C ATOM 0 H ILE A 16 47.221 5.429 1.565 1.00 0.00 H new ATOM 0 HA ILE A 16 47.180 2.822 2.425 1.00 0.00 H new ATOM 0 HB ILE A 16 48.992 2.104 1.152 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.348 2.986 3.742 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.090 1.766 3.742 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.152 3.341 0.970 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.796 4.311 0.347 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.476 4.660 1.955 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.336 0.709 3.633 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.421 0.374 2.144 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.699 1.613 2.144 1.00 0.00 H new ATOM 256 N GLY A 17 48.595 5.520 3.385 1.00 0.00 N ATOM 257 CA GLY A 17 48.697 6.429 4.483 1.00 0.00 C ATOM 258 C GLY A 17 47.313 6.991 4.666 1.00 0.00 C ATOM 259 O GLY A 17 46.984 7.582 5.694 1.00 0.00 O ATOM 0 H GLY A 17 48.970 5.867 2.502 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.037 5.919 5.385 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.418 7.219 4.273 1.00 0.00 H new ATOM 263 N HIS A 18 46.474 6.747 3.633 1.00 0.00 N ATOM 264 CA HIS A 18 45.075 7.184 3.664 1.00 0.00 C ATOM 265 C HIS A 18 44.209 6.065 4.253 1.00 0.00 C ATOM 266 O HIS A 18 43.384 6.322 5.126 1.00 0.00 O ATOM 267 CB HIS A 18 44.586 7.543 2.233 1.00 0.00 C ATOM 268 CG HIS A 18 44.602 9.042 2.023 1.00 0.00 C ATOM 269 ND1 HIS A 18 45.502 9.870 2.673 1.00 0.00 N ATOM 270 CD2 HIS A 18 43.831 9.866 1.241 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.254 11.131 2.275 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.244 11.185 1.402 1.00 0.00 N ATOM 0 H HIS A 18 46.745 6.255 2.781 1.00 0.00 H new ATOM 0 HA HIS A 18 44.992 8.075 4.287 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.225 7.060 1.493 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.577 7.160 2.081 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.222 9.577 3.333 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.026 9.540 0.599 1.00 0.00 H new ATOM 0 HE1 HIS A 18 45.804 11.994 2.619 1.00 0.00 H new ATOM 280 N ALA A 19 44.406 4.830 3.767 1.00 0.00 N ATOM 281 CA ALA A 19 43.631 3.680 4.253 1.00 0.00 C ATOM 282 C ALA A 19 43.833 2.482 3.329 1.00 0.00 C ATOM 283 O ALA A 19 43.105 1.495 3.418 1.00 0.00 O ATOM 284 CB ALA A 19 42.134 4.022 4.311 1.00 0.00 C ATOM 0 H ALA A 19 45.089 4.604 3.044 1.00 0.00 H new ATOM 0 HA ALA A 19 43.982 3.434 5.255 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.577 3.158 4.673 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.979 4.863 4.987 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.783 4.288 3.314 1.00 0.00 H new ATOM 290 N ALA A 20 44.800 2.585 2.428 1.00 0.00 N ATOM 291 CA ALA A 20 45.049 1.507 1.480 1.00 0.00 C ATOM 292 C ALA A 20 43.782 1.272 0.669 1.00 0.00 C ATOM 293 O ALA A 20 43.665 0.296 -0.071 1.00 0.00 O ATOM 294 CB ALA A 20 45.456 0.238 2.219 1.00 0.00 C ATOM 0 H ALA A 20 45.417 3.391 2.333 1.00 0.00 H new ATOM 0 HA ALA A 20 45.865 1.781 0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.639 -0.560 1.499 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.364 0.426 2.791 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.656 -0.061 2.896 1.00 0.00 H new ATOM 300 N VAL A 21 42.836 2.197 0.831 1.00 0.00 N ATOM 301 CA VAL A 21 41.552 2.141 0.137 1.00 0.00 C ATOM 302 C VAL A 21 41.123 3.553 -0.252 1.00 0.00 C ATOM 303 O VAL A 21 40.166 3.727 -1.002 1.00 0.00 O ATOM 304 CB VAL A 21 40.470 1.524 1.048 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.112 1.515 0.325 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.876 0.090 1.410 1.00 0.00 C ATOM 0 H VAL A 21 42.939 3.004 1.446 1.00 0.00 H new ATOM 0 HA VAL A 21 41.665 1.522 -0.753 1.00 0.00 H new ATOM 0 HB VAL A 21 40.378 2.120 1.956 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.356 1.078 0.977 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.827 2.537 0.073 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.190 0.924 -0.588 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.116 -0.352 2.054 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.970 -0.502 0.500 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.832 0.104 1.934 1.00 0.00 H new ATOM 316 N ASN A 22 41.864 4.544 0.281 1.00 0.00 N ATOM 317 CA ASN A 22 41.627 5.984 0.031 1.00 0.00 C ATOM 318 C ASN A 22 40.909 6.629 1.214 1.00 0.00 C ATOM 319 O ASN A 22 41.151 7.790 1.536 1.00 0.00 O ATOM 320 CB ASN A 22 40.802 6.229 -1.243 1.00 0.00 C ATOM 321 CG ASN A 22 40.927 7.695 -1.669 1.00 0.00 C ATOM 322 OD1 ASN A 22 40.717 8.590 -0.875 1.00 0.00 O ATOM 323 ND2 ASN A 22 41.264 7.979 -2.897 1.00 0.00 N ATOM 0 H ASN A 22 42.652 4.368 0.904 1.00 0.00 H new ATOM 0 HA ASN A 22 42.609 6.437 -0.102 1.00 0.00 H new ATOM 0 HB2 ASN A 22 41.151 5.577 -2.044 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.756 5.981 -1.063 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.351 8.952 -3.190 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.440 7.228 -3.564 1.00 0.00 H new ATOM 330 N HIS A 23 40.016 5.866 1.835 1.00 0.00 N ATOM 331 CA HIS A 23 39.232 6.346 2.979 1.00 0.00 C ATOM 332 C HIS A 23 38.036 7.165 2.494 1.00 0.00 C ATOM 333 O HIS A 23 37.658 7.095 1.324 1.00 0.00 O ATOM 334 CB HIS A 23 40.101 7.200 3.935 1.00 0.00 C ATOM 335 CG HIS A 23 39.524 7.173 5.328 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.015 6.015 5.896 1.00 0.00 N ATOM 337 CD2 HIS A 23 39.367 8.154 6.276 1.00 0.00 C ATOM 338 CE1 HIS A 23 38.581 6.326 7.130 1.00 0.00 C ATOM 339 NE2 HIS A 23 38.772 7.617 7.413 1.00 0.00 N ATOM 0 H HIS A 23 39.812 4.903 1.566 1.00 0.00 H new ATOM 0 HA HIS A 23 38.874 5.475 3.528 1.00 0.00 H new ATOM 0 HB2 HIS A 23 41.122 6.818 3.949 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.150 8.227 3.574 1.00 0.00 H new ATOM 0 HD2 HIS A 23 39.661 9.186 6.157 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.132 5.617 7.810 1.00 0.00 H new ATOM 0 HE2 HIS A 23 38.533 8.104 8.277 1.00 0.00 H new ATOM 347 N TYR A 24 37.449 7.940 3.399 1.00 0.00 N ATOM 348 CA TYR A 24 36.298 8.768 3.053 1.00 0.00 C ATOM 349 C TYR A 24 35.234 7.939 2.338 1.00 0.00 C ATOM 350 O TYR A 24 34.511 8.447 1.481 1.00 0.00 O ATOM 351 CB TYR A 24 36.736 9.923 2.150 1.00 0.00 C ATOM 352 CG TYR A 24 37.722 10.797 2.891 1.00 0.00 C ATOM 353 CD1 TYR A 24 39.107 10.683 2.635 1.00 0.00 C ATOM 354 CD2 TYR A 24 37.257 11.731 3.843 1.00 0.00 C ATOM 355 CE1 TYR A 24 40.025 11.501 3.331 1.00 0.00 C ATOM 356 CE2 TYR A 24 38.174 12.549 4.538 1.00 0.00 C ATOM 357 CZ TYR A 24 39.558 12.433 4.282 1.00 0.00 C ATOM 358 OH TYR A 24 40.450 13.258 4.935 1.00 0.00 O ATOM 0 H TYR A 24 37.748 8.013 4.371 1.00 0.00 H new ATOM 0 HA TYR A 24 35.874 9.167 3.975 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.192 9.534 1.239 1.00 0.00 H new ATOM 0 HB3 TYR A 24 35.869 10.510 1.847 1.00 0.00 H new ATOM 0 HD1 TYR A 24 39.464 9.970 1.907 1.00 0.00 H new ATOM 0 HD2 TYR A 24 36.199 11.820 4.039 1.00 0.00 H new ATOM 0 HE1 TYR A 24 41.083 11.413 3.135 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.817 13.263 5.265 1.00 0.00 H new ATOM 0 HH TYR A 24 39.963 13.840 5.555 1.00 0.00 H new ATOM 368 N LEU A 25 35.146 6.663 2.696 1.00 0.00 N ATOM 369 CA LEU A 25 34.167 5.775 2.079 1.00 0.00 C ATOM 370 C LEU A 25 32.757 6.334 2.262 1.00 0.00 C ATOM 371 O LEU A 25 32.446 6.935 3.291 1.00 0.00 O ATOM 372 CB LEU A 25 34.273 4.375 2.708 1.00 0.00 C ATOM 373 CG LEU A 25 33.121 3.466 2.239 1.00 0.00 C ATOM 374 CD1 LEU A 25 33.004 3.494 0.707 1.00 0.00 C ATOM 375 CD2 LEU A 25 33.399 2.033 2.705 1.00 0.00 C ATOM 0 H LEU A 25 35.734 6.223 3.403 1.00 0.00 H new ATOM 0 HA LEU A 25 34.372 5.702 1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.228 3.924 2.439 1.00 0.00 H new ATOM 0 HB3 LEU A 25 34.254 4.459 3.795 1.00 0.00 H new ATOM 0 HG LEU A 25 32.184 3.825 2.665 1.00 0.00 H new ATOM 0 HD11 LEU A 25 32.185 2.847 0.393 1.00 0.00 H new ATOM 0 HD12 LEU A 25 32.808 4.514 0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 25 33.936 3.142 0.264 1.00 0.00 H new ATOM 0 HD21 LEU A 25 32.589 1.381 2.378 1.00 0.00 H new ATOM 0 HD22 LEU A 25 34.339 1.687 2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 25 33.466 2.011 3.793 1.00 0.00 H new