USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=1 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= -0.172 K(o=-0.17,f=-0.68) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.932 K(o=-0.93,f=-1.4) USER MOD Single : A 18 HIS : no HD1:sc= -1.6 X(o=-1.6,f=-1.6) USER MOD Single : A 22 ASN : amide:sc= -4.76! C(o=-4.8!,f=-3.1!) USER MOD Single : A 23 HIS : no HD1:sc= -2.88! C(o=-2.9!,f=-3.8!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.262 14.700 -1.402 1.00 0.00 N ATOM 138 CA ARG A 10 51.158 14.241 -0.568 1.00 0.00 C ATOM 139 C ARG A 10 50.515 12.989 -1.160 1.00 0.00 C ATOM 140 O ARG A 10 49.317 12.764 -0.987 1.00 0.00 O ATOM 141 CB ARG A 10 50.102 15.348 -0.424 1.00 0.00 C ATOM 142 CG ARG A 10 50.623 16.456 0.502 1.00 0.00 C ATOM 143 CD ARG A 10 51.869 17.122 -0.104 1.00 0.00 C ATOM 144 NE ARG A 10 52.033 18.481 0.482 1.00 0.00 N ATOM 145 CZ ARG A 10 52.247 18.619 1.763 1.00 0.00 C ATOM 146 NH1 ARG A 10 51.243 18.608 2.597 1.00 0.00 N ATOM 147 NH2 ARG A 10 53.465 18.767 2.209 1.00 0.00 N ATOM 0 HA ARG A 10 51.557 13.996 0.416 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.864 15.764 -1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.179 14.931 -0.021 1.00 0.00 H new ATOM 0 HG2 ARG A 10 49.845 17.203 0.659 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.866 16.038 1.479 1.00 0.00 H new ATOM 0 HD2 ARG A 10 52.753 16.517 0.097 1.00 0.00 H new ATOM 0 HD3 ARG A 10 51.769 17.190 -1.187 1.00 0.00 H new ATOM 0 HE ARG A 10 51.978 19.305 -0.117 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.292 18.492 2.248 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.410 18.716 3.597 1.00 0.00 H new ATOM 0 HH21 ARG A 10 54.249 18.775 1.557 1.00 0.00 H new ATOM 0 HH22 ARG A 10 53.632 18.875 3.209 1.00 0.00 H new ATOM 161 N HIS A 11 51.318 12.167 -1.849 1.00 0.00 N ATOM 162 CA HIS A 11 50.815 10.924 -2.454 1.00 0.00 C ATOM 163 C HIS A 11 51.471 9.733 -1.820 1.00 0.00 C ATOM 164 O HIS A 11 52.303 9.053 -2.419 1.00 0.00 O ATOM 165 CB HIS A 11 51.042 10.922 -3.967 1.00 0.00 C ATOM 166 CG HIS A 11 50.215 12.007 -4.598 1.00 0.00 C ATOM 167 ND1 HIS A 11 49.036 12.463 -4.029 1.00 0.00 N ATOM 168 CD2 HIS A 11 50.385 12.739 -5.747 1.00 0.00 C ATOM 169 CE1 HIS A 11 48.545 13.426 -4.830 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.329 13.635 -5.892 1.00 0.00 N ATOM 0 H HIS A 11 52.312 12.338 -2.001 1.00 0.00 H new ATOM 0 HA HIS A 11 49.741 10.866 -2.275 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.098 11.080 -4.188 1.00 0.00 H new ATOM 0 HB3 HIS A 11 50.770 9.953 -4.385 1.00 0.00 H new ATOM 0 HD2 HIS A 11 51.212 12.636 -6.434 1.00 0.00 H new ATOM 0 HE1 HIS A 11 47.629 13.965 -4.638 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.185 14.306 -6.646 1.00 0.00 H new ATOM 178 N ALA A 12 51.050 9.521 -0.588 1.00 0.00 N ATOM 179 CA ALA A 12 51.521 8.440 0.267 1.00 0.00 C ATOM 180 C ALA A 12 51.001 8.744 1.632 1.00 0.00 C ATOM 181 O ALA A 12 50.471 7.899 2.345 1.00 0.00 O ATOM 182 CB ALA A 12 52.933 8.557 0.362 1.00 0.00 C ATOM 0 H ALA A 12 50.350 10.111 -0.138 1.00 0.00 H new ATOM 0 HA ALA A 12 51.215 7.463 -0.108 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.322 7.761 0.997 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.373 8.476 -0.632 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.190 9.524 0.794 1.00 0.00 H new ATOM 188 N ALA A 13 50.916 10.074 1.843 1.00 0.00 N ATOM 189 CA ALA A 13 50.135 10.510 2.938 1.00 0.00 C ATOM 190 C ALA A 13 48.820 9.927 2.420 1.00 0.00 C ATOM 191 O ALA A 13 47.766 9.925 3.056 1.00 0.00 O ATOM 192 CB ALA A 13 50.093 12.030 3.045 1.00 0.00 C ATOM 0 H ALA A 13 51.363 10.802 1.286 1.00 0.00 H new ATOM 0 HA ALA A 13 50.456 10.216 3.937 1.00 0.00 H new ATOM 0 HB1 ALA A 13 49.482 12.318 3.900 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.105 12.414 3.177 1.00 0.00 H new ATOM 0 HB3 ALA A 13 49.662 12.447 2.135 1.00 0.00 H new ATOM 198 N LYS A 14 49.035 9.343 1.177 1.00 0.00 N ATOM 199 CA LYS A 14 48.021 8.623 0.418 1.00 0.00 C ATOM 200 C LYS A 14 48.344 7.140 0.307 1.00 0.00 C ATOM 201 O LYS A 14 49.249 6.645 0.941 1.00 0.00 O ATOM 202 CB LYS A 14 48.109 9.169 -0.982 1.00 0.00 C ATOM 203 CG LYS A 14 46.892 8.791 -1.870 1.00 0.00 C ATOM 204 CD LYS A 14 46.532 9.953 -2.807 1.00 0.00 C ATOM 205 CE LYS A 14 45.389 9.530 -3.730 1.00 0.00 C ATOM 206 NZ LYS A 14 45.052 10.653 -4.650 1.00 0.00 N ATOM 0 H LYS A 14 49.937 9.380 0.703 1.00 0.00 H new ATOM 0 HA LYS A 14 47.051 8.741 0.902 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.192 10.255 -0.936 1.00 0.00 H new ATOM 0 HB3 LYS A 14 49.021 8.799 -1.451 1.00 0.00 H new ATOM 0 HG2 LYS A 14 47.123 7.901 -2.456 1.00 0.00 H new ATOM 0 HG3 LYS A 14 46.037 8.545 -1.241 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.239 10.826 -2.224 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.402 10.241 -3.397 1.00 0.00 H new ATOM 0 HE2 LYS A 14 45.678 8.650 -4.304 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.515 9.254 -3.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 44.274 10.366 -5.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.760 11.482 -4.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.886 10.896 -5.221 1.00 0.00 H new ATOM 220 N HIS A 15 47.591 6.470 -0.570 1.00 0.00 N ATOM 221 CA HIS A 15 47.759 5.043 -0.866 1.00 0.00 C ATOM 222 C HIS A 15 48.183 4.255 0.358 1.00 0.00 C ATOM 223 O HIS A 15 48.663 3.130 0.239 1.00 0.00 O ATOM 224 CB HIS A 15 48.801 4.860 -1.972 1.00 0.00 C ATOM 225 CG HIS A 15 48.805 3.425 -2.428 1.00 0.00 C ATOM 226 ND1 HIS A 15 49.868 2.573 -2.177 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.881 2.679 -3.118 1.00 0.00 C ATOM 228 CE1 HIS A 15 49.562 1.375 -2.708 1.00 0.00 C ATOM 229 NE2 HIS A 15 48.362 1.384 -3.293 1.00 0.00 N ATOM 0 H HIS A 15 46.838 6.908 -1.101 1.00 0.00 H new ATOM 0 HA HIS A 15 46.792 4.662 -1.193 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.575 5.518 -2.811 1.00 0.00 H new ATOM 0 HB3 HIS A 15 49.789 5.139 -1.605 1.00 0.00 H new ATOM 0 HD2 HIS A 15 46.927 3.042 -3.471 1.00 0.00 H new ATOM 0 HE1 HIS A 15 50.209 0.511 -2.666 1.00 0.00 H new ATOM 0 HE2 HIS A 15 47.897 0.609 -3.766 1.00 0.00 H new ATOM 237 N ILE A 16 47.990 4.855 1.521 1.00 0.00 N ATOM 238 CA ILE A 16 48.340 4.239 2.770 1.00 0.00 C ATOM 239 C ILE A 16 48.105 5.197 3.878 1.00 0.00 C ATOM 240 O ILE A 16 47.468 4.889 4.886 1.00 0.00 O ATOM 241 CB ILE A 16 49.796 3.685 2.780 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.213 3.336 4.228 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.787 4.726 2.187 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.465 2.434 4.247 1.00 0.00 C ATOM 0 H ILE A 16 47.584 5.786 1.615 1.00 0.00 H new ATOM 0 HA ILE A 16 47.697 3.370 2.911 1.00 0.00 H new ATOM 0 HB ILE A 16 49.827 2.786 2.164 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.414 4.253 4.782 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.390 2.831 4.734 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.797 4.317 2.204 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.505 4.953 1.159 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.755 5.639 2.782 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.734 2.206 5.278 1.00 0.00 H new ATOM 0 HD12 ILE A 16 51.254 1.507 3.714 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.293 2.951 3.762 1.00 0.00 H new ATOM 256 N GLY A 17 48.528 6.370 3.628 1.00 0.00 N ATOM 257 CA GLY A 17 48.278 7.439 4.540 1.00 0.00 C ATOM 258 C GLY A 17 46.828 7.798 4.354 1.00 0.00 C ATOM 259 O GLY A 17 46.221 8.478 5.181 1.00 0.00 O ATOM 0 H GLY A 17 49.055 6.629 2.794 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.478 7.133 5.567 1.00 0.00 H new ATOM 0 HA3 GLY A 17 48.923 8.292 4.330 1.00 0.00 H new ATOM 263 N HIS A 18 46.253 7.273 3.243 1.00 0.00 N ATOM 264 CA HIS A 18 44.833 7.490 2.949 1.00 0.00 C ATOM 265 C HIS A 18 44.021 6.357 3.579 1.00 0.00 C ATOM 266 O HIS A 18 42.987 6.604 4.198 1.00 0.00 O ATOM 267 CB HIS A 18 44.589 7.529 1.414 1.00 0.00 C ATOM 268 CG HIS A 18 44.445 8.953 0.922 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.774 9.264 -0.249 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.880 10.152 1.434 1.00 0.00 C ATOM 271 CE1 HIS A 18 43.821 10.598 -0.403 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.483 11.189 0.594 1.00 0.00 N ATOM 0 H HIS A 18 46.749 6.708 2.553 1.00 0.00 H new ATOM 0 HA HIS A 18 44.522 8.448 3.365 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.418 7.045 0.898 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.689 6.964 1.171 1.00 0.00 H new ATOM 0 HD2 HIS A 18 45.443 10.271 2.348 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.377 11.128 -1.233 1.00 0.00 H new ATOM 0 HE2 HIS A 18 44.660 12.186 0.715 1.00 0.00 H new ATOM 280 N ALA A 19 44.501 5.116 3.413 1.00 0.00 N ATOM 281 CA ALA A 19 43.812 3.942 3.965 1.00 0.00 C ATOM 282 C ALA A 19 44.314 2.674 3.276 1.00 0.00 C ATOM 283 O ALA A 19 43.716 1.608 3.414 1.00 0.00 O ATOM 284 CB ALA A 19 42.288 4.066 3.773 1.00 0.00 C ATOM 0 H ALA A 19 45.358 4.901 2.904 1.00 0.00 H new ATOM 0 HA ALA A 19 44.027 3.886 5.032 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.796 3.186 4.189 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.928 4.959 4.285 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.060 4.141 2.710 1.00 0.00 H new ATOM 290 N ALA A 20 45.397 2.801 2.516 1.00 0.00 N ATOM 291 CA ALA A 20 45.937 1.656 1.794 1.00 0.00 C ATOM 292 C ALA A 20 44.852 1.092 0.887 1.00 0.00 C ATOM 293 O ALA A 20 44.981 0.001 0.331 1.00 0.00 O ATOM 294 CB ALA A 20 46.414 0.594 2.776 1.00 0.00 C ATOM 0 H ALA A 20 45.911 3.672 2.385 1.00 0.00 H new ATOM 0 HA ALA A 20 46.790 1.968 1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.815 -0.257 2.225 1.00 0.00 H new ATOM 0 HB2 ALA A 20 47.192 1.012 3.415 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.577 0.265 3.392 1.00 0.00 H new ATOM 300 N VAL A 21 43.776 1.866 0.760 1.00 0.00 N ATOM 301 CA VAL A 21 42.628 1.492 -0.061 1.00 0.00 C ATOM 302 C VAL A 21 42.048 2.745 -0.706 1.00 0.00 C ATOM 303 O VAL A 21 41.166 2.653 -1.555 1.00 0.00 O ATOM 304 CB VAL A 21 41.539 0.833 0.808 1.00 0.00 C ATOM 305 CG1 VAL A 21 40.296 0.517 -0.046 1.00 0.00 C ATOM 306 CG2 VAL A 21 42.095 -0.460 1.421 1.00 0.00 C ATOM 0 H VAL A 21 43.676 2.769 1.223 1.00 0.00 H new ATOM 0 HA VAL A 21 42.955 0.786 -0.824 1.00 0.00 H new ATOM 0 HB VAL A 21 41.249 1.519 1.604 1.00 0.00 H new ATOM 0 HG11 VAL A 21 39.534 0.052 0.579 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.903 1.440 -0.471 1.00 0.00 H new ATOM 0 HG13 VAL A 21 40.571 -0.165 -0.851 1.00 0.00 H new ATOM 0 HG21 VAL A 21 41.328 -0.930 2.037 1.00 0.00 H new ATOM 0 HG22 VAL A 21 42.390 -1.143 0.624 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.963 -0.226 2.038 1.00 0.00 H new ATOM 316 N ASN A 22 42.571 3.903 -0.266 1.00 0.00 N ATOM 317 CA ASN A 22 42.160 5.240 -0.746 1.00 0.00 C ATOM 318 C ASN A 22 41.209 5.899 0.245 1.00 0.00 C ATOM 319 O ASN A 22 41.251 7.111 0.450 1.00 0.00 O ATOM 320 CB ASN A 22 41.486 5.202 -2.122 1.00 0.00 C ATOM 321 CG ASN A 22 42.338 4.384 -3.098 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.853 3.934 -4.118 1.00 0.00 O ATOM 323 ND2 ASN A 22 43.597 4.173 -2.828 1.00 0.00 N ATOM 0 H ASN A 22 43.302 3.940 0.444 1.00 0.00 H new ATOM 0 HA ASN A 22 43.078 5.820 -0.836 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.492 4.763 -2.038 1.00 0.00 H new ATOM 0 HB3 ASN A 22 41.356 6.216 -2.501 1.00 0.00 H new ATOM 0 HD21 ASN A 22 44.173 3.631 -3.472 1.00 0.00 H new ATOM 0 HD22 ASN A 22 44.005 4.550 -1.973 1.00 0.00 H new ATOM 330 N HIS A 23 40.349 5.092 0.856 1.00 0.00 N ATOM 331 CA HIS A 23 39.381 5.606 1.827 1.00 0.00 C ATOM 332 C HIS A 23 38.905 4.492 2.756 1.00 0.00 C ATOM 333 O HIS A 23 39.538 4.209 3.773 1.00 0.00 O ATOM 334 CB HIS A 23 38.179 6.208 1.094 1.00 0.00 C ATOM 335 CG HIS A 23 38.602 7.452 0.361 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.104 8.563 1.020 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.598 7.775 -0.973 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.379 9.495 0.089 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.091 9.067 -1.142 1.00 0.00 N ATOM 0 H HIS A 23 40.299 4.085 0.700 1.00 0.00 H new ATOM 0 HA HIS A 23 39.869 6.376 2.424 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.769 5.482 0.392 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.388 6.445 1.806 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.264 7.127 -1.770 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.784 10.471 0.311 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.207 9.576 -2.018 1.00 0.00 H new ATOM 347 N TYR A 24 37.785 3.870 2.400 1.00 0.00 N ATOM 348 CA TYR A 24 37.229 2.791 3.210 1.00 0.00 C ATOM 349 C TYR A 24 36.964 3.269 4.634 1.00 0.00 C ATOM 350 O TYR A 24 36.640 2.474 5.515 1.00 0.00 O ATOM 351 CB TYR A 24 38.193 1.603 3.238 1.00 0.00 C ATOM 352 CG TYR A 24 37.516 0.419 3.894 1.00 0.00 C ATOM 353 CD1 TYR A 24 36.560 -0.331 3.174 1.00 0.00 C ATOM 354 CD2 TYR A 24 37.836 0.061 5.223 1.00 0.00 C ATOM 355 CE1 TYR A 24 35.924 -1.435 3.782 1.00 0.00 C ATOM 356 CE2 TYR A 24 37.201 -1.044 5.830 1.00 0.00 C ATOM 357 CZ TYR A 24 36.244 -1.792 5.110 1.00 0.00 C ATOM 358 OH TYR A 24 35.672 -2.910 5.681 1.00 0.00 O ATOM 0 H TYR A 24 37.248 4.092 1.562 1.00 0.00 H new ATOM 0 HA TYR A 24 36.285 2.479 2.763 1.00 0.00 H new ATOM 0 HB2 TYR A 24 38.498 1.345 2.224 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.097 1.868 3.786 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.315 -0.060 2.158 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.567 0.633 5.775 1.00 0.00 H new ATOM 0 HE1 TYR A 24 35.192 -2.007 3.231 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.447 -1.317 6.845 1.00 0.00 H new ATOM 0 HH TYR A 24 36.000 -3.013 6.599 1.00 0.00 H new ATOM 368 N LEU A 25 37.102 4.574 4.850 1.00 0.00 N ATOM 369 CA LEU A 25 36.872 5.148 6.172 1.00 0.00 C ATOM 370 C LEU A 25 37.674 4.389 7.227 1.00 0.00 C ATOM 371 O LEU A 25 38.623 4.921 7.802 1.00 0.00 O ATOM 372 CB LEU A 25 35.369 5.098 6.500 1.00 0.00 C ATOM 373 CG LEU A 25 35.106 5.479 7.969 1.00 0.00 C ATOM 374 CD1 LEU A 25 35.820 6.795 8.318 1.00 0.00 C ATOM 375 CD2 LEU A 25 33.596 5.646 8.176 1.00 0.00 C ATOM 0 H LEU A 25 37.370 5.249 4.134 1.00 0.00 H new ATOM 0 HA LEU A 25 37.203 6.187 6.174 1.00 0.00 H new ATOM 0 HB2 LEU A 25 34.828 5.779 5.843 1.00 0.00 H new ATOM 0 HB3 LEU A 25 34.985 4.096 6.307 1.00 0.00 H new ATOM 0 HG LEU A 25 35.490 4.692 8.618 1.00 0.00 H new ATOM 0 HD11 LEU A 25 35.624 7.050 9.359 1.00 0.00 H new ATOM 0 HD12 LEU A 25 36.893 6.677 8.169 1.00 0.00 H new ATOM 0 HD13 LEU A 25 35.450 7.592 7.673 1.00 0.00 H new ATOM 0 HD21 LEU A 25 33.399 5.916 9.213 1.00 0.00 H new ATOM 0 HD22 LEU A 25 33.223 6.432 7.519 1.00 0.00 H new ATOM 0 HD23 LEU A 25 33.091 4.709 7.943 1.00 0.00 H new