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+ -127:sc= 1.15 (180deg=-0.417) USER MOD Set 1.2: A 15 HIS :FLIP no HD1:sc= -3.01 F(o=-14!,f=-7.1) USER MOD Set 1.3: A 22 ASN : amide:sc= -1.5 K(o=-7.1,f=-11) USER MOD Set 1.4: A 23 HIS : no HE2:sc= -3.79! K(o=-7.1!,f=-18) USER MOD Single : A 11 HIS : no HD1:sc= -0.591 K(o=-0.59,f=-1.1) USER MOD Single : A 18 HIS : no HD1:sc= -1.95 X(o=-2,f=-2.4) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.992 14.627 -1.532 1.00 0.00 N ATOM 138 CA ARG A 10 51.663 14.307 -1.016 1.00 0.00 C ATOM 139 C ARG A 10 51.106 13.051 -1.681 1.00 0.00 C ATOM 140 O ARG A 10 49.947 13.019 -2.096 1.00 0.00 O ATOM 141 CB ARG A 10 50.706 15.494 -1.238 1.00 0.00 C ATOM 142 CG ARG A 10 49.499 15.405 -0.278 1.00 0.00 C ATOM 143 CD ARG A 10 49.872 15.897 1.132 1.00 0.00 C ATOM 144 NE ARG A 10 48.628 16.251 1.871 1.00 0.00 N ATOM 145 CZ ARG A 10 47.771 15.320 2.191 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.108 14.388 3.039 1.00 0.00 N ATOM 147 NH2 ARG A 10 46.577 15.323 1.665 1.00 0.00 N ATOM 0 HA ARG A 10 51.751 14.116 0.054 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.238 16.432 -1.077 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.357 15.499 -2.271 1.00 0.00 H new ATOM 0 HG2 ARG A 10 48.675 16.003 -0.669 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.148 14.374 -0.225 1.00 0.00 H new ATOM 0 HD2 ARG A 10 50.420 15.122 1.668 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.529 16.764 1.066 1.00 0.00 H new ATOM 0 HE ARG A 10 48.446 17.221 2.127 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.041 14.387 3.452 1.00 0.00 H new ATOM 0 HH12 ARG A 10 47.439 13.660 3.289 1.00 0.00 H new ATOM 0 HH21 ARG A 10 46.313 16.053 1.003 1.00 0.00 H new ATOM 0 HH22 ARG A 10 45.908 14.595 1.915 1.00 0.00 H new ATOM 161 N HIS A 11 51.933 12.011 -1.759 1.00 0.00 N ATOM 162 CA HIS A 11 51.516 10.740 -2.352 1.00 0.00 C ATOM 163 C HIS A 11 52.171 9.601 -1.619 1.00 0.00 C ATOM 164 O HIS A 11 53.302 9.221 -1.907 1.00 0.00 O ATOM 165 CB HIS A 11 51.863 10.688 -3.841 1.00 0.00 C ATOM 166 CG HIS A 11 51.135 11.789 -4.563 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.702 13.037 -4.772 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.886 11.844 -5.132 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.804 13.782 -5.441 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.681 13.104 -5.686 1.00 0.00 N ATOM 0 H HIS A 11 52.895 12.022 -1.420 1.00 0.00 H new ATOM 0 HA HIS A 11 50.434 10.651 -2.260 1.00 0.00 H new ATOM 0 HB2 HIS A 11 52.939 10.797 -3.979 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.585 9.720 -4.257 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.172 11.034 -5.147 1.00 0.00 H new ATOM 0 HE1 HIS A 11 50.972 14.805 -5.743 1.00 0.00 H new ATOM 0 HE2 HIS A 11 48.850 13.438 -6.175 1.00 0.00 H new ATOM 178 N ALA A 12 51.411 9.114 -0.637 1.00 0.00 N ATOM 179 CA ALA A 12 51.783 8.028 0.284 1.00 0.00 C ATOM 180 C ALA A 12 51.318 8.485 1.626 1.00 0.00 C ATOM 181 O ALA A 12 50.706 7.755 2.400 1.00 0.00 O ATOM 182 CB ALA A 12 53.191 7.924 0.387 1.00 0.00 C ATOM 0 H ALA A 12 50.477 9.479 -0.450 1.00 0.00 H new ATOM 0 HA ALA A 12 51.363 7.081 -0.054 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.447 7.116 1.072 1.00 0.00 H new ATOM 0 HB2 ALA A 12 53.613 7.714 -0.596 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.599 8.862 0.764 1.00 0.00 H new ATOM 188 N ALA A 13 51.373 9.830 1.743 1.00 0.00 N ATOM 189 CA ALA A 13 50.649 10.417 2.805 1.00 0.00 C ATOM 190 C ALA A 13 49.275 9.957 2.312 1.00 0.00 C ATOM 191 O ALA A 13 48.220 10.168 2.910 1.00 0.00 O ATOM 192 CB ALA A 13 50.780 11.935 2.820 1.00 0.00 C ATOM 0 H ALA A 13 51.889 10.467 1.136 1.00 0.00 H new ATOM 0 HA ALA A 13 50.935 10.149 3.822 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.207 12.341 3.653 1.00 0.00 H new ATOM 0 HB2 ALA A 13 51.829 12.209 2.933 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.398 12.342 1.884 1.00 0.00 H new ATOM 198 N LYS A 14 49.427 9.223 1.139 1.00 0.00 N ATOM 199 CA LYS A 14 48.334 8.575 0.422 1.00 0.00 C ATOM 200 C LYS A 14 48.501 7.063 0.389 1.00 0.00 C ATOM 201 O LYS A 14 49.348 6.510 1.057 1.00 0.00 O ATOM 202 CB LYS A 14 48.459 9.045 -1.012 1.00 0.00 C ATOM 203 CG LYS A 14 47.197 8.746 -1.870 1.00 0.00 C ATOM 204 CD LYS A 14 46.924 9.902 -2.844 1.00 0.00 C ATOM 205 CE LYS A 14 45.690 9.576 -3.688 1.00 0.00 C ATOM 206 NZ LYS A 14 45.991 8.424 -4.584 1.00 0.00 N ATOM 0 H LYS A 14 50.334 9.086 0.692 1.00 0.00 H new ATOM 0 HA LYS A 14 47.386 8.816 0.903 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.649 10.118 -1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 14 49.323 8.565 -1.470 1.00 0.00 H new ATOM 0 HG2 LYS A 14 47.339 7.819 -2.426 1.00 0.00 H new ATOM 0 HG3 LYS A 14 46.334 8.598 -1.220 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.766 10.828 -2.291 1.00 0.00 H new ATOM 0 HD3 LYS A 14 47.788 10.060 -3.489 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.846 9.336 -3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 14 45.401 10.445 -4.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 45.762 8.679 -5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 47.001 8.185 -4.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.420 7.603 -4.297 1.00 0.00 H new ATOM 220 N HIS A 15 47.686 6.428 -0.457 1.00 0.00 N ATOM 221 CA HIS A 15 47.714 4.981 -0.669 1.00 0.00 C ATOM 222 C HIS A 15 48.069 4.229 0.599 1.00 0.00 C ATOM 223 O HIS A 15 48.499 3.081 0.537 1.00 0.00 O ATOM 224 CB HIS A 15 48.733 4.638 -1.758 1.00 0.00 C ATOM 225 CG HIS A 15 48.302 5.249 -3.062 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.306 4.915 -3.946 1.00 0.00 N flip ATOM 227 CD2 HIS A 15 48.932 6.358 -3.602 1.00 0.00 C flip ATOM 228 CE1 HIS A 15 47.317 5.801 -5.019 1.00 0.00 C flip ATOM 229 NE2 HIS A 15 48.315 6.651 -4.762 1.00 0.00 N flip ATOM 0 H HIS A 15 46.983 6.909 -1.018 1.00 0.00 H new ATOM 0 HA HIS A 15 46.714 4.675 -0.975 1.00 0.00 H new ATOM 0 HB2 HIS A 15 49.718 5.010 -1.478 1.00 0.00 H new ATOM 0 HB3 HIS A 15 48.819 3.556 -1.862 1.00 0.00 H new ATOM 0 HD2 HIS A 15 49.767 6.891 -3.171 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.660 5.801 -5.876 1.00 0.00 H new ATOM 0 HE2 HIS A 15 48.577 7.427 -5.370 1.00 0.00 H new ATOM 237 N ILE A 16 47.880 4.891 1.735 1.00 0.00 N ATOM 238 CA ILE A 16 48.179 4.315 3.023 1.00 0.00 C ATOM 239 C ILE A 16 48.057 5.367 4.069 1.00 0.00 C ATOM 240 O ILE A 16 47.508 5.159 5.146 1.00 0.00 O ATOM 241 CB ILE A 16 49.580 3.626 3.063 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.970 3.302 4.524 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.656 4.551 2.435 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.192 2.354 4.583 1.00 0.00 C ATOM 0 H ILE A 16 47.515 5.842 1.779 1.00 0.00 H new ATOM 0 HA ILE A 16 47.456 3.524 3.219 1.00 0.00 H new ATOM 0 HB ILE A 16 49.526 2.701 2.488 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.198 4.226 5.055 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.124 2.841 5.035 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.627 4.056 2.471 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.394 4.762 1.398 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.704 5.485 2.995 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.441 2.146 5.624 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.953 1.421 4.073 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.044 2.827 4.094 1.00 0.00 H new ATOM 256 N GLY A 17 48.470 6.513 3.691 1.00 0.00 N ATOM 257 CA GLY A 17 48.306 7.657 4.533 1.00 0.00 C ATOM 258 C GLY A 17 46.902 8.136 4.280 1.00 0.00 C ATOM 259 O GLY A 17 46.358 8.961 5.014 1.00 0.00 O ATOM 0 H GLY A 17 48.929 6.697 2.799 1.00 0.00 H new ATOM 0 HA2 GLY A 17 48.450 7.398 5.582 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.035 8.431 4.292 1.00 0.00 H new ATOM 263 N HIS A 18 46.297 7.558 3.212 1.00 0.00 N ATOM 264 CA HIS A 18 44.913 7.886 2.846 1.00 0.00 C ATOM 265 C HIS A 18 43.951 6.851 3.443 1.00 0.00 C ATOM 266 O HIS A 18 42.827 7.196 3.806 1.00 0.00 O ATOM 267 CB HIS A 18 44.753 7.927 1.300 1.00 0.00 C ATOM 268 CG HIS A 18 44.815 9.351 0.791 1.00 0.00 C ATOM 269 ND1 HIS A 18 44.244 9.728 -0.414 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.374 10.492 1.314 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.470 11.045 -0.577 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.155 11.559 0.448 1.00 0.00 N ATOM 0 H HIS A 18 46.745 6.874 2.603 1.00 0.00 H new ATOM 0 HA HIS A 18 44.673 8.870 3.248 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.539 7.334 0.833 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.802 7.476 1.016 1.00 0.00 H new ATOM 0 HD2 HIS A 18 45.903 10.552 2.254 1.00 0.00 H new ATOM 0 HE1 HIS A 18 44.138 11.616 -1.432 1.00 0.00 H new ATOM 0 HE2 HIS A 18 45.454 12.527 0.570 1.00 0.00 H new ATOM 280 N ALA A 19 44.375 5.581 3.537 1.00 0.00 N ATOM 281 CA ALA A 19 43.477 4.548 4.090 1.00 0.00 C ATOM 282 C ALA A 19 44.240 3.406 4.747 1.00 0.00 C ATOM 283 O ALA A 19 43.736 2.286 4.822 1.00 0.00 O ATOM 284 CB ALA A 19 42.592 3.995 2.986 1.00 0.00 C ATOM 0 H ALA A 19 45.296 5.250 3.251 1.00 0.00 H new ATOM 0 HA ALA A 19 42.871 5.025 4.860 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.930 3.233 3.398 1.00 0.00 H new ATOM 0 HB2 ALA A 19 41.995 4.801 2.560 1.00 0.00 H new ATOM 0 HB3 ALA A 19 43.214 3.553 2.208 1.00 0.00 H new ATOM 290 N ALA A 20 45.441 3.687 5.227 1.00 0.00 N ATOM 291 CA ALA A 20 46.247 2.665 5.887 1.00 0.00 C ATOM 292 C ALA A 20 46.610 1.530 4.925 1.00 0.00 C ATOM 293 O ALA A 20 47.449 0.692 5.247 1.00 0.00 O ATOM 294 CB ALA A 20 45.488 2.106 7.089 1.00 0.00 C ATOM 0 H ALA A 20 45.879 4.607 5.174 1.00 0.00 H new ATOM 0 HA ALA A 20 47.174 3.129 6.222 1.00 0.00 H new ATOM 0 HB1 ALA A 20 46.093 1.343 7.579 1.00 0.00 H new ATOM 0 HB2 ALA A 20 45.279 2.911 7.794 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.550 1.664 6.753 1.00 0.00 H new ATOM 300 N VAL A 21 45.970 1.496 3.748 1.00 0.00 N ATOM 301 CA VAL A 21 46.239 0.440 2.769 1.00 0.00 C ATOM 302 C VAL A 21 45.958 0.919 1.342 1.00 0.00 C ATOM 303 O VAL A 21 46.499 0.357 0.390 1.00 0.00 O ATOM 304 CB VAL A 21 45.360 -0.807 3.042 1.00 0.00 C ATOM 305 CG1 VAL A 21 45.627 -1.875 1.969 1.00 0.00 C ATOM 306 CG2 VAL A 21 45.692 -1.379 4.430 1.00 0.00 C ATOM 0 H VAL A 21 45.272 2.179 3.455 1.00 0.00 H new ATOM 0 HA VAL A 21 47.293 0.181 2.868 1.00 0.00 H new ATOM 0 HB VAL A 21 44.309 -0.519 3.011 1.00 0.00 H new ATOM 0 HG11 VAL A 21 45.007 -2.750 2.164 1.00 0.00 H new ATOM 0 HG12 VAL A 21 45.385 -1.471 0.986 1.00 0.00 H new ATOM 0 HG13 VAL A 21 46.678 -2.162 1.995 1.00 0.00 H new ATOM 0 HG21 VAL A 21 45.073 -2.256 4.620 1.00 0.00 H new ATOM 0 HG22 VAL A 21 46.744 -1.663 4.464 1.00 0.00 H new ATOM 0 HG23 VAL A 21 45.495 -0.624 5.191 1.00 0.00 H new ATOM 316 N ASN A 22 45.109 1.938 1.182 1.00 0.00 N ATOM 317 CA ASN A 22 44.791 2.418 -0.163 1.00 0.00 C ATOM 318 C ASN A 22 43.992 3.730 -0.142 1.00 0.00 C ATOM 319 O ASN A 22 44.563 4.815 -0.053 1.00 0.00 O ATOM 320 CB ASN A 22 43.995 1.345 -0.918 1.00 0.00 C ATOM 321 CG ASN A 22 43.627 1.855 -2.313 1.00 0.00 C ATOM 322 OD1 ASN A 22 44.381 2.588 -2.923 1.00 0.00 O ATOM 323 ND2 ASN A 22 42.492 1.498 -2.848 1.00 0.00 N ATOM 0 H ASN A 22 44.643 2.433 1.942 1.00 0.00 H new ATOM 0 HA ASN A 22 45.735 2.617 -0.670 1.00 0.00 H new ATOM 0 HB2 ASN A 22 44.585 0.432 -0.999 1.00 0.00 H new ATOM 0 HB3 ASN A 22 43.091 1.093 -0.363 1.00 0.00 H new ATOM 0 HD21 ASN A 22 42.238 1.834 -3.777 1.00 0.00 H new ATOM 0 HD22 ASN A 22 41.858 0.883 -2.337 1.00 0.00 H new ATOM 330 N HIS A 23 42.665 3.613 -0.251 1.00 0.00 N ATOM 331 CA HIS A 23 41.776 4.783 -0.276 1.00 0.00 C ATOM 332 C HIS A 23 40.456 4.472 0.418 1.00 0.00 C ATOM 333 O HIS A 23 39.782 3.498 0.084 1.00 0.00 O ATOM 334 CB HIS A 23 41.487 5.181 -1.726 1.00 0.00 C ATOM 335 CG HIS A 23 42.778 5.456 -2.447 1.00 0.00 C ATOM 336 ND1 HIS A 23 43.092 4.853 -3.654 1.00 0.00 N ATOM 337 CD2 HIS A 23 43.842 6.271 -2.147 1.00 0.00 C ATOM 338 CE1 HIS A 23 44.299 5.310 -4.035 1.00 0.00 C ATOM 339 NE2 HIS A 23 44.801 6.177 -3.153 1.00 0.00 N ATOM 0 H HIS A 23 42.180 2.719 -0.324 1.00 0.00 H new ATOM 0 HA HIS A 23 42.273 5.600 0.247 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.942 4.383 -2.230 1.00 0.00 H new ATOM 0 HB3 HIS A 23 40.851 6.066 -1.750 1.00 0.00 H new ATOM 0 HD1 HIS A 23 42.513 4.184 -4.162 1.00 0.00 H new ATOM 0 HD2 HIS A 23 43.923 6.890 -1.266 1.00 0.00 H new ATOM 0 HE1 HIS A 23 44.800 5.012 -4.944 1.00 0.00 H new ATOM 347 N TYR A 24 40.083 5.317 1.374 1.00 0.00 N ATOM 348 CA TYR A 24 38.832 5.132 2.093 1.00 0.00 C ATOM 349 C TYR A 24 37.677 5.556 1.201 1.00 0.00 C ATOM 350 O TYR A 24 36.508 5.414 1.559 1.00 0.00 O ATOM 351 CB TYR A 24 38.830 5.968 3.374 1.00 0.00 C ATOM 352 CG TYR A 24 37.570 5.687 4.159 1.00 0.00 C ATOM 353 CD1 TYR A 24 36.430 6.499 3.982 1.00 0.00 C ATOM 354 CD2 TYR A 24 37.534 4.610 5.072 1.00 0.00 C ATOM 355 CE1 TYR A 24 35.253 6.235 4.716 1.00 0.00 C ATOM 356 CE2 TYR A 24 36.356 4.346 5.806 1.00 0.00 C ATOM 357 CZ TYR A 24 35.216 5.159 5.628 1.00 0.00 C ATOM 358 OH TYR A 24 34.030 4.827 6.252 1.00 0.00 O ATOM 0 H TYR A 24 40.626 6.130 1.666 1.00 0.00 H new ATOM 0 HA TYR A 24 38.723 4.081 2.362 1.00 0.00 H new ATOM 0 HB2 TYR A 24 39.707 5.731 3.977 1.00 0.00 H new ATOM 0 HB3 TYR A 24 38.889 7.028 3.129 1.00 0.00 H new ATOM 0 HD1 TYR A 24 36.458 7.323 3.285 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.407 3.989 5.209 1.00 0.00 H new ATOM 0 HE1 TYR A 24 34.381 6.857 4.579 1.00 0.00 H new ATOM 0 HE2 TYR A 24 36.328 3.522 6.503 1.00 0.00 H new ATOM 0 HH TYR A 24 34.177 4.063 6.848 1.00 0.00 H new ATOM 368 N LEU A 25 38.025 6.078 0.028 1.00 0.00 N ATOM 369 CA LEU A 25 37.018 6.526 -0.928 1.00 0.00 C ATOM 370 C LEU A 25 37.650 6.752 -2.302 1.00 0.00 C ATOM 371 O LEU A 25 38.446 5.938 -2.771 1.00 0.00 O ATOM 372 CB LEU A 25 36.351 7.822 -0.422 1.00 0.00 C ATOM 373 CG LEU A 25 37.382 8.707 0.293 1.00 0.00 C ATOM 374 CD1 LEU A 25 38.571 8.993 -0.635 1.00 0.00 C ATOM 375 CD2 LEU A 25 36.715 10.027 0.695 1.00 0.00 C ATOM 0 H LEU A 25 38.989 6.200 -0.281 1.00 0.00 H new ATOM 0 HA LEU A 25 36.256 5.753 -1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.914 8.365 -1.260 1.00 0.00 H new ATOM 0 HB3 LEU A 25 35.536 7.578 0.260 1.00 0.00 H new ATOM 0 HG LEU A 25 37.747 8.190 1.180 1.00 0.00 H new ATOM 0 HD11 LEU A 25 39.295 9.621 -0.116 1.00 0.00 H new ATOM 0 HD12 LEU A 25 39.045 8.053 -0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 25 38.219 9.508 -1.529 1.00 0.00 H new ATOM 0 HD21 LEU A 25 37.441 10.661 1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.350 10.536 -0.197 1.00 0.00 H new ATOM 0 HD23 LEU A 25 35.879 9.823 1.364 1.00 0.00 H new