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+ -142:sc= 0.588 (180deg=-0.168) USER MOD Set 1.2: A 18 HIS : no HD1:sc= -1.76 K(o=-0.49,f=-6.5) USER MOD Set 1.3: A 22 ASN : amide:sc= 0.687 K(o=-0.49,f=-11!) USER MOD Single : A 11 HIS : no HE2:sc= -4.03! C(o=-4!,f=-6.7!) USER MOD Single : A 15 HIS : no HD1:sc= -2.24! C(o=-2.2!,f=-3.7!) USER MOD Single : A 23 HIS : no HE2:sc= -0.577 K(o=-0.58,f=-3.1!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.760 14.452 0.434 1.00 0.00 N ATOM 138 CA ARG A 10 51.326 14.575 0.197 1.00 0.00 C ATOM 139 C ARG A 10 50.823 13.370 -0.593 1.00 0.00 C ATOM 140 O ARG A 10 49.736 13.396 -1.170 1.00 0.00 O ATOM 141 CB ARG A 10 51.035 15.883 -0.565 1.00 0.00 C ATOM 142 CG ARG A 10 49.588 16.335 -0.322 1.00 0.00 C ATOM 143 CD ARG A 10 49.271 17.531 -1.221 1.00 0.00 C ATOM 144 NE ARG A 10 49.209 17.080 -2.639 1.00 0.00 N ATOM 145 CZ ARG A 10 48.201 16.361 -3.051 1.00 0.00 C ATOM 146 NH1 ARG A 10 47.084 16.940 -3.396 1.00 0.00 N ATOM 147 NH2 ARG A 10 48.312 15.062 -3.121 1.00 0.00 N ATOM 0 HA ARG A 10 50.803 14.604 1.153 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.725 16.662 -0.240 1.00 0.00 H new ATOM 0 HB3 ARG A 10 51.202 15.734 -1.632 1.00 0.00 H new ATOM 0 HG2 ARG A 10 48.900 15.516 -0.531 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.451 16.607 0.725 1.00 0.00 H new ATOM 0 HD2 ARG A 10 48.321 17.979 -0.928 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.035 18.300 -1.105 1.00 0.00 H new ATOM 0 HE ARG A 10 49.954 17.333 -3.288 1.00 0.00 H new ATOM 0 HH11 ARG A 10 46.998 17.955 -3.344 1.00 0.00 H new ATOM 0 HH12 ARG A 10 46.296 16.378 -3.718 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.186 14.610 -2.854 1.00 0.00 H new ATOM 0 HH22 ARG A 10 47.524 14.499 -3.443 1.00 0.00 H new ATOM 161 N HIS A 11 51.624 12.308 -0.606 1.00 0.00 N ATOM 162 CA HIS A 11 51.260 11.083 -1.317 1.00 0.00 C ATOM 163 C HIS A 11 51.801 9.881 -0.600 1.00 0.00 C ATOM 164 O HIS A 11 52.848 9.943 0.040 1.00 0.00 O ATOM 165 CB HIS A 11 51.771 11.121 -2.762 1.00 0.00 C ATOM 166 CG HIS A 11 50.964 12.111 -3.558 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.846 11.738 -4.284 1.00 0.00 N ATOM 168 CD2 HIS A 11 51.105 13.463 -3.751 1.00 0.00 C ATOM 169 CE1 HIS A 11 49.360 12.844 -4.876 1.00 0.00 C ATOM 170 NE2 HIS A 11 50.089 13.924 -4.585 1.00 0.00 N ATOM 0 H HIS A 11 52.527 12.269 -0.134 1.00 0.00 H new ATOM 0 HA HIS A 11 50.173 11.012 -1.342 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.825 11.399 -2.778 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.696 10.131 -3.211 1.00 0.00 H new ATOM 0 HD1 HIS A 11 49.461 10.796 -4.357 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.884 14.075 -3.322 1.00 0.00 H new ATOM 0 HE1 HIS A 11 48.486 12.857 -5.510 1.00 0.00 H new ATOM 178 N ALA A 12 51.018 8.806 -0.711 1.00 0.00 N ATOM 179 CA ALA A 12 51.283 7.515 -0.081 1.00 0.00 C ATOM 180 C ALA A 12 51.074 7.615 1.399 1.00 0.00 C ATOM 181 O ALA A 12 50.470 6.747 2.023 1.00 0.00 O ATOM 182 CB ALA A 12 52.633 7.168 -0.248 1.00 0.00 C ATOM 0 H ALA A 12 50.157 8.812 -1.258 1.00 0.00 H new ATOM 0 HA ALA A 12 50.616 6.783 -0.537 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.822 6.204 0.225 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.863 7.102 -1.311 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.264 7.928 0.213 1.00 0.00 H new ATOM 188 N ALA A 13 51.368 8.828 1.913 1.00 0.00 N ATOM 189 CA ALA A 13 50.901 9.102 3.217 1.00 0.00 C ATOM 190 C ALA A 13 49.417 8.980 2.868 1.00 0.00 C ATOM 191 O ALA A 13 48.502 9.113 3.681 1.00 0.00 O ATOM 192 CB ALA A 13 51.273 10.506 3.680 1.00 0.00 C ATOM 0 H ALA A 13 51.896 9.569 1.451 1.00 0.00 H new ATOM 0 HA ALA A 13 51.280 8.482 4.029 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.892 10.670 4.688 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.358 10.614 3.680 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.836 11.240 3.003 1.00 0.00 H new ATOM 198 N LYS A 14 49.285 8.634 1.526 1.00 0.00 N ATOM 199 CA LYS A 14 48.008 8.375 0.866 1.00 0.00 C ATOM 200 C LYS A 14 47.906 6.935 0.388 1.00 0.00 C ATOM 201 O LYS A 14 48.745 6.113 0.687 1.00 0.00 O ATOM 202 CB LYS A 14 48.006 9.229 -0.382 1.00 0.00 C ATOM 203 CG LYS A 14 46.593 9.384 -1.015 1.00 0.00 C ATOM 204 CD LYS A 14 46.413 10.805 -1.574 1.00 0.00 C ATOM 205 CE LYS A 14 45.142 10.869 -2.424 1.00 0.00 C ATOM 206 NZ LYS A 14 43.954 10.623 -1.558 1.00 0.00 N ATOM 0 H LYS A 14 50.086 8.536 0.902 1.00 0.00 H new ATOM 0 HA LYS A 14 47.194 8.582 1.561 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.399 10.216 -0.140 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.680 8.789 -1.117 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.462 8.653 -1.812 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.827 9.180 -0.267 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.351 11.523 -0.756 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.279 11.082 -2.176 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.061 11.845 -2.903 1.00 0.00 H new ATOM 0 HE3 LYS A 14 45.186 10.126 -3.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.257 10.053 -2.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.249 10.112 -0.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.526 11.532 -1.289 1.00 0.00 H new ATOM 220 N HIS A 15 46.866 6.683 -0.414 1.00 0.00 N ATOM 221 CA HIS A 15 46.614 5.370 -1.019 1.00 0.00 C ATOM 222 C HIS A 15 47.019 4.233 -0.097 1.00 0.00 C ATOM 223 O HIS A 15 47.175 3.097 -0.540 1.00 0.00 O ATOM 224 CB HIS A 15 47.384 5.257 -2.335 1.00 0.00 C ATOM 225 CG HIS A 15 47.009 3.978 -3.032 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.891 3.242 -2.675 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.594 3.293 -4.067 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.840 2.165 -3.481 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.855 2.148 -4.349 1.00 0.00 N ATOM 0 H HIS A 15 46.172 7.387 -0.663 1.00 0.00 H new ATOM 0 HA HIS A 15 45.542 5.288 -1.199 1.00 0.00 H new ATOM 0 HB2 HIS A 15 47.159 6.111 -2.974 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.457 5.277 -2.143 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.492 3.596 -4.584 1.00 0.00 H new ATOM 0 HE1 HIS A 15 45.072 1.407 -3.432 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.047 1.447 -5.064 1.00 0.00 H new ATOM 237 N ILE A 16 47.177 4.554 1.178 1.00 0.00 N ATOM 238 CA ILE A 16 47.558 3.589 2.172 1.00 0.00 C ATOM 239 C ILE A 16 47.755 4.273 3.475 1.00 0.00 C ATOM 240 O ILE A 16 47.257 3.851 4.519 1.00 0.00 O ATOM 241 CB ILE A 16 48.810 2.762 1.757 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.365 1.993 2.982 1.00 0.00 C ATOM 243 CG2 ILE A 16 49.909 3.691 1.178 1.00 0.00 C ATOM 244 CD1 ILE A 16 50.286 0.836 2.544 1.00 0.00 C ATOM 0 H ILE A 16 47.042 5.497 1.543 1.00 0.00 H new ATOM 0 HA ILE A 16 46.749 2.865 2.269 1.00 0.00 H new ATOM 0 HB ILE A 16 48.515 2.049 0.987 1.00 0.00 H new ATOM 0 HG12 ILE A 16 49.918 2.678 3.625 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.538 1.599 3.573 1.00 0.00 H new ATOM 0 HG21 ILE A 16 50.776 3.095 0.894 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.522 4.210 0.301 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.202 4.422 1.932 1.00 0.00 H new ATOM 0 HD11 ILE A 16 50.660 0.315 3.425 1.00 0.00 H new ATOM 0 HD12 ILE A 16 49.724 0.139 1.922 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.126 1.235 1.975 1.00 0.00 H new ATOM 256 N GLY A 17 48.381 5.380 3.376 1.00 0.00 N ATOM 257 CA GLY A 17 48.547 6.224 4.516 1.00 0.00 C ATOM 258 C GLY A 17 47.217 6.903 4.708 1.00 0.00 C ATOM 259 O GLY A 17 46.932 7.478 5.758 1.00 0.00 O ATOM 0 H GLY A 17 48.795 5.735 2.514 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.823 5.645 5.397 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.340 6.953 4.353 1.00 0.00 H new ATOM 263 N HIS A 18 46.370 6.783 3.659 1.00 0.00 N ATOM 264 CA HIS A 18 45.018 7.346 3.701 1.00 0.00 C ATOM 265 C HIS A 18 44.052 6.284 4.234 1.00 0.00 C ATOM 266 O HIS A 18 43.223 6.576 5.093 1.00 0.00 O ATOM 267 CB HIS A 18 44.579 7.804 2.284 1.00 0.00 C ATOM 268 CG HIS A 18 44.716 9.303 2.133 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.957 10.026 1.226 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.514 10.223 2.771 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.309 11.318 1.341 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.254 11.494 2.267 1.00 0.00 N ATOM 0 H HIS A 18 46.603 6.306 2.788 1.00 0.00 H new ATOM 0 HA HIS A 18 45.008 8.215 4.359 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.186 7.302 1.531 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.544 7.510 2.107 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.232 9.995 3.544 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.879 12.117 0.755 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.692 12.372 2.546 1.00 0.00 H new ATOM 280 N ALA A 19 44.168 5.052 3.716 1.00 0.00 N ATOM 281 CA ALA A 19 43.295 3.952 4.146 1.00 0.00 C ATOM 282 C ALA A 19 43.373 2.801 3.145 1.00 0.00 C ATOM 283 O ALA A 19 42.543 1.893 3.167 1.00 0.00 O ATOM 284 CB ALA A 19 41.839 4.436 4.268 1.00 0.00 C ATOM 0 H ALA A 19 44.852 4.795 3.005 1.00 0.00 H new ATOM 0 HA ALA A 19 43.633 3.604 5.122 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.206 3.608 4.588 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.783 5.240 5.002 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.495 4.803 3.301 1.00 0.00 H new ATOM 290 N ALA A 20 44.362 2.852 2.261 1.00 0.00 N ATOM 291 CA ALA A 20 44.518 1.813 1.251 1.00 0.00 C ATOM 292 C ALA A 20 43.249 1.734 0.414 1.00 0.00 C ATOM 293 O ALA A 20 43.066 0.820 -0.389 1.00 0.00 O ATOM 294 CB ALA A 20 44.796 0.471 1.916 1.00 0.00 C ATOM 0 H ALA A 20 45.061 3.594 2.223 1.00 0.00 H new ATOM 0 HA ALA A 20 45.362 2.058 0.606 1.00 0.00 H new ATOM 0 HB1 ALA A 20 44.911 -0.297 1.151 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.712 0.539 2.503 1.00 0.00 H new ATOM 0 HB3 ALA A 20 43.964 0.210 2.571 1.00 0.00 H new ATOM 300 N VAL A 21 42.373 2.715 0.623 1.00 0.00 N ATOM 301 CA VAL A 21 41.100 2.795 -0.089 1.00 0.00 C ATOM 302 C VAL A 21 40.751 4.258 -0.336 1.00 0.00 C ATOM 303 O VAL A 21 39.802 4.558 -1.057 1.00 0.00 O ATOM 304 CB VAL A 21 39.970 2.153 0.745 1.00 0.00 C ATOM 305 CG1 VAL A 21 38.633 2.245 -0.013 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.316 0.683 1.020 1.00 0.00 C ATOM 0 H VAL A 21 42.525 3.474 1.288 1.00 0.00 H new ATOM 0 HA VAL A 21 41.197 2.261 -1.034 1.00 0.00 H new ATOM 0 HB VAL A 21 39.872 2.687 1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 21 37.844 1.789 0.585 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.390 3.292 -0.197 1.00 0.00 H new ATOM 0 HG13 VAL A 21 38.717 1.719 -0.964 1.00 0.00 H new ATOM 0 HG21 VAL A 21 39.521 0.226 1.609 1.00 0.00 H new ATOM 0 HG22 VAL A 21 40.419 0.151 0.075 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.254 0.627 1.572 1.00 0.00 H new ATOM 316 N ASN A 22 41.543 5.146 0.290 1.00 0.00 N ATOM 317 CA ASN A 22 41.378 6.610 0.199 1.00 0.00 C ATOM 318 C ASN A 22 40.725 7.135 1.473 1.00 0.00 C ATOM 319 O ASN A 22 41.047 8.224 1.949 1.00 0.00 O ATOM 320 CB ASN A 22 40.538 7.041 -1.017 1.00 0.00 C ATOM 321 CG ASN A 22 40.726 8.540 -1.272 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.763 8.962 -1.744 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.761 9.366 -0.976 1.00 0.00 N ATOM 0 H ASN A 22 42.326 4.865 0.881 1.00 0.00 H new ATOM 0 HA ASN A 22 42.374 7.035 0.075 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.838 6.473 -1.897 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.485 6.822 -0.839 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.877 10.366 -1.141 1.00 0.00 H new ATOM 0 HD22 ASN A 22 38.890 9.012 -0.580 1.00 0.00 H new ATOM 330 N HIS A 23 39.807 6.346 2.014 1.00 0.00 N ATOM 331 CA HIS A 23 39.102 6.721 3.234 1.00 0.00 C ATOM 332 C HIS A 23 38.246 5.561 3.731 1.00 0.00 C ATOM 333 O HIS A 23 37.131 5.349 3.252 1.00 0.00 O ATOM 334 CB HIS A 23 38.215 7.941 2.977 1.00 0.00 C ATOM 335 CG HIS A 23 37.506 8.325 4.247 1.00 0.00 C ATOM 336 ND1 HIS A 23 36.435 7.599 4.743 1.00 0.00 N ATOM 337 CD2 HIS A 23 37.706 9.354 5.133 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.033 8.196 5.881 1.00 0.00 C ATOM 339 NE2 HIS A 23 36.774 9.270 6.164 1.00 0.00 N ATOM 0 H HIS A 23 39.532 5.443 1.628 1.00 0.00 H new ATOM 0 HA HIS A 23 39.841 6.969 3.996 1.00 0.00 H new ATOM 0 HB2 HIS A 23 38.820 8.774 2.620 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.488 7.717 2.196 1.00 0.00 H new ATOM 0 HD1 HIS A 23 36.026 6.765 4.323 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.469 10.113 5.044 1.00 0.00 H new ATOM 0 HE1 HIS A 23 35.212 7.849 6.490 1.00 0.00 H new ATOM 347 N TYR A 24 38.776 4.810 4.691 1.00 0.00 N ATOM 348 CA TYR A 24 38.055 3.671 5.247 1.00 0.00 C ATOM 349 C TYR A 24 38.681 3.240 6.569 1.00 0.00 C ATOM 350 O TYR A 24 38.221 2.293 7.206 1.00 0.00 O ATOM 351 CB TYR A 24 38.083 2.503 4.259 1.00 0.00 C ATOM 352 CG TYR A 24 37.170 1.403 4.752 1.00 0.00 C ATOM 353 CD1 TYR A 24 37.699 0.321 5.490 1.00 0.00 C ATOM 354 CD2 TYR A 24 35.788 1.458 4.473 1.00 0.00 C ATOM 355 CE1 TYR A 24 36.844 -0.706 5.947 1.00 0.00 C ATOM 356 CE2 TYR A 24 34.933 0.432 4.930 1.00 0.00 C ATOM 357 CZ TYR A 24 35.461 -0.650 5.668 1.00 0.00 C ATOM 358 OH TYR A 24 34.641 -1.697 6.037 1.00 0.00 O ATOM 0 H TYR A 24 39.698 4.968 5.098 1.00 0.00 H new ATOM 0 HA TYR A 24 37.022 3.968 5.426 1.00 0.00 H new ATOM 0 HB2 TYR A 24 37.764 2.840 3.272 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.100 2.126 4.154 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.757 0.279 5.705 1.00 0.00 H new ATOM 0 HD2 TYR A 24 35.384 2.286 3.909 1.00 0.00 H new ATOM 0 HE1 TYR A 24 37.248 -1.534 6.510 1.00 0.00 H new ATOM 0 HE2 TYR A 24 33.875 0.474 4.715 1.00 0.00 H new ATOM 0 HH TYR A 24 33.718 -1.499 5.773 1.00 0.00 H new ATOM 368 N LEU A 25 39.733 3.944 6.974 1.00 0.00 N ATOM 369 CA LEU A 25 40.417 3.628 8.223 1.00 0.00 C ATOM 370 C LEU A 25 40.756 2.140 8.289 1.00 0.00 C ATOM 371 O LEU A 25 40.121 1.379 9.020 1.00 0.00 O ATOM 372 CB LEU A 25 39.531 4.015 9.416 1.00 0.00 C ATOM 373 CG LEU A 25 38.874 5.376 9.158 1.00 0.00 C ATOM 374 CD1 LEU A 25 38.074 5.793 10.395 1.00 0.00 C ATOM 375 CD2 LEU A 25 39.950 6.431 8.862 1.00 0.00 C ATOM 0 H LEU A 25 40.128 4.731 6.460 1.00 0.00 H new ATOM 0 HA LEU A 25 41.345 4.198 8.264 1.00 0.00 H new ATOM 0 HB2 LEU A 25 38.765 3.256 9.573 1.00 0.00 H new ATOM 0 HB3 LEU A 25 40.129 4.057 10.326 1.00 0.00 H new ATOM 0 HG LEU A 25 38.208 5.297 8.298 1.00 0.00 H new ATOM 0 HD11 LEU A 25 37.605 6.761 10.216 1.00 0.00 H new ATOM 0 HD12 LEU A 25 37.304 5.049 10.598 1.00 0.00 H new ATOM 0 HD13 LEU A 25 38.743 5.867 11.253 1.00 0.00 H new ATOM 0 HD21 LEU A 25 39.474 7.395 8.680 1.00 0.00 H new ATOM 0 HD22 LEU A 25 40.623 6.514 9.716 1.00 0.00 H new ATOM 0 HD23 LEU A 25 40.518 6.134 7.980 1.00 0.00 H new