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 Set 1.1: A 18 HIS : no HE2:sc= -1.84 K(o=-1.8,f=-3.3) USER MOD Set 1.2: A 22 ASN : amide:sc= 0.0633 K(o=-1.8,f=-4.2!) USER MOD Set 2.1: A 11 HIS : no HD1:sc= -1.27 K(o=-2,f=-4.9!) USER MOD Set 2.2: A 15 HIS : no HD1:sc= -0.688 K(o=-2,f=-3.3!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -2.81! C(o=-2.8!,f=-3!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.024 14.694 0.213 1.00 0.00 N ATOM 138 CA ARG A 10 50.602 14.699 -0.131 1.00 0.00 C ATOM 139 C ARG A 10 50.246 13.455 -0.932 1.00 0.00 C ATOM 140 O ARG A 10 49.288 13.454 -1.705 1.00 0.00 O ATOM 141 CB ARG A 10 50.264 15.953 -0.945 1.00 0.00 C ATOM 142 CG ARG A 10 51.261 16.100 -2.100 1.00 0.00 C ATOM 143 CD ARG A 10 50.762 17.169 -3.075 1.00 0.00 C ATOM 144 NE ARG A 10 50.313 18.369 -2.312 1.00 0.00 N ATOM 145 CZ ARG A 10 49.828 19.400 -2.946 1.00 0.00 C ATOM 146 NH1 ARG A 10 48.616 19.810 -2.693 1.00 0.00 N ATOM 147 NH2 ARG A 10 50.555 20.022 -3.834 1.00 0.00 N ATOM 0 HA ARG A 10 50.021 14.702 0.792 1.00 0.00 H new ATOM 0 HB2 ARG A 10 49.248 15.883 -1.335 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.300 16.835 -0.305 1.00 0.00 H new ATOM 0 HG2 ARG A 10 52.243 16.375 -1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 10 51.377 15.147 -2.617 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.557 17.443 -3.769 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.939 16.776 -3.672 1.00 0.00 H new ATOM 0 HE ARG A 10 50.385 18.383 -1.295 1.00 0.00 H new ATOM 0 HH11 ARG A 10 48.048 19.324 -1.999 1.00 0.00 H new ATOM 0 HH12 ARG A 10 48.237 20.617 -3.189 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.503 19.702 -4.032 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.175 20.828 -4.330 1.00 0.00 H new ATOM 161 N HIS A 11 51.017 12.392 -0.734 1.00 0.00 N ATOM 162 CA HIS A 11 50.767 11.141 -1.438 1.00 0.00 C ATOM 163 C HIS A 11 51.454 9.999 -0.753 1.00 0.00 C ATOM 164 O HIS A 11 52.515 10.163 -0.154 1.00 0.00 O ATOM 165 CB HIS A 11 51.216 11.240 -2.898 1.00 0.00 C ATOM 166 CG HIS A 11 50.746 10.025 -3.653 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.399 8.806 -3.569 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.692 9.829 -4.510 1.00 0.00 C ATOM 169 CE1 HIS A 11 50.737 7.938 -4.354 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.689 8.509 -4.951 1.00 0.00 N ATOM 0 H HIS A 11 51.814 12.371 -0.097 1.00 0.00 H new ATOM 0 HA HIS A 11 49.693 10.954 -1.422 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.810 12.143 -3.354 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.302 11.316 -2.951 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.975 10.583 -4.798 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.019 6.904 -4.485 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.028 8.072 -5.593 1.00 0.00 H new ATOM 178 N ALA A 12 50.780 8.851 -0.846 1.00 0.00 N ATOM 179 CA ALA A 12 51.198 7.590 -0.242 1.00 0.00 C ATOM 180 C ALA A 12 51.050 7.660 1.247 1.00 0.00 C ATOM 181 O ALA A 12 50.564 6.733 1.889 1.00 0.00 O ATOM 182 CB ALA A 12 52.563 7.375 -0.477 1.00 0.00 C ATOM 0 H ALA A 12 49.902 8.774 -1.360 1.00 0.00 H new ATOM 0 HA ALA A 12 50.584 6.799 -0.673 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.866 6.432 -0.023 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.746 7.336 -1.551 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.140 8.190 -0.040 1.00 0.00 H new ATOM 188 N ALA A 13 51.246 8.892 1.762 1.00 0.00 N ATOM 189 CA ALA A 13 50.814 9.107 3.090 1.00 0.00 C ATOM 190 C ALA A 13 49.336 8.845 2.803 1.00 0.00 C ATOM 191 O ALA A 13 48.451 8.879 3.657 1.00 0.00 O ATOM 192 CB ALA A 13 51.067 10.536 3.554 1.00 0.00 C ATOM 0 H ALA A 13 51.676 9.685 1.286 1.00 0.00 H new ATOM 0 HA ALA A 13 51.287 8.520 3.877 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.718 10.652 4.580 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.135 10.750 3.507 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.529 11.229 2.907 1.00 0.00 H new ATOM 198 N LYS A 14 49.177 8.497 1.464 1.00 0.00 N ATOM 199 CA LYS A 14 47.904 8.119 0.860 1.00 0.00 C ATOM 200 C LYS A 14 47.922 6.679 0.367 1.00 0.00 C ATOM 201 O LYS A 14 48.846 5.940 0.633 1.00 0.00 O ATOM 202 CB LYS A 14 47.758 8.980 -0.375 1.00 0.00 C ATOM 203 CG LYS A 14 46.310 8.994 -0.942 1.00 0.00 C ATOM 204 CD LYS A 14 45.947 10.397 -1.451 1.00 0.00 C ATOM 205 CE LYS A 14 44.507 10.395 -1.968 1.00 0.00 C ATOM 206 NZ LYS A 14 44.199 11.717 -2.586 1.00 0.00 N ATOM 0 H LYS A 14 49.954 8.483 0.804 1.00 0.00 H new ATOM 0 HA LYS A 14 47.107 8.238 1.594 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.058 10.000 -0.137 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.440 8.619 -1.145 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.224 8.272 -1.754 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.607 8.688 -0.168 1.00 0.00 H new ATOM 0 HD2 LYS A 14 46.055 11.126 -0.648 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.630 10.695 -2.247 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.373 9.599 -2.701 1.00 0.00 H new ATOM 0 HE3 LYS A 14 43.816 10.194 -1.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 43.220 11.716 -2.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 44.311 12.467 -1.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 44.851 11.891 -3.377 1.00 0.00 H new ATOM 220 N HIS A 15 46.883 6.329 -0.401 1.00 0.00 N ATOM 221 CA HIS A 15 46.739 5.002 -1.008 1.00 0.00 C ATOM 222 C HIS A 15 47.298 3.909 -0.117 1.00 0.00 C ATOM 223 O HIS A 15 47.580 2.809 -0.583 1.00 0.00 O ATOM 224 CB HIS A 15 47.455 4.971 -2.359 1.00 0.00 C ATOM 225 CG HIS A 15 46.775 5.918 -3.310 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.475 6.356 -3.115 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.204 6.520 -4.467 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.169 7.183 -4.131 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.188 7.318 -4.984 1.00 0.00 N ATOM 0 H HIS A 15 46.114 6.963 -0.619 1.00 0.00 H new ATOM 0 HA HIS A 15 45.674 4.815 -1.142 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.501 5.252 -2.235 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.443 3.960 -2.766 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.181 6.393 -4.909 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.215 7.678 -4.243 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.215 7.884 -5.832 1.00 0.00 H new ATOM 237 N ILE A 16 47.446 4.232 1.159 1.00 0.00 N ATOM 238 CA ILE A 16 47.962 3.310 2.133 1.00 0.00 C ATOM 239 C ILE A 16 48.129 4.004 3.434 1.00 0.00 C ATOM 240 O ILE A 16 47.701 3.532 4.488 1.00 0.00 O ATOM 241 CB ILE A 16 49.279 2.617 1.671 1.00 0.00 C ATOM 242 CG1 ILE A 16 49.946 1.904 2.871 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.264 3.653 1.067 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.046 0.925 2.402 1.00 0.00 C ATOM 0 H ILE A 16 47.208 5.148 1.540 1.00 0.00 H new ATOM 0 HA ILE A 16 47.237 2.505 2.251 1.00 0.00 H new ATOM 0 HB ILE A 16 49.031 1.884 0.903 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.378 2.646 3.543 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.191 1.361 3.439 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.176 3.147 0.751 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.801 4.137 0.207 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.507 4.404 1.818 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.495 0.440 3.269 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.607 0.169 1.751 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.813 1.474 1.855 1.00 0.00 H new ATOM 256 N GLY A 17 48.648 5.163 3.326 1.00 0.00 N ATOM 257 CA GLY A 17 48.770 6.013 4.468 1.00 0.00 C ATOM 258 C GLY A 17 47.389 6.557 4.717 1.00 0.00 C ATOM 259 O GLY A 17 47.091 7.098 5.780 1.00 0.00 O ATOM 0 H GLY A 17 49.002 5.559 2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.134 5.458 5.332 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.481 6.818 4.283 1.00 0.00 H new ATOM 263 N HIS A 18 46.515 6.359 3.701 1.00 0.00 N ATOM 264 CA HIS A 18 45.117 6.789 3.802 1.00 0.00 C ATOM 265 C HIS A 18 44.268 5.623 4.317 1.00 0.00 C ATOM 266 O HIS A 18 43.433 5.811 5.201 1.00 0.00 O ATOM 267 CB HIS A 18 44.590 7.263 2.418 1.00 0.00 C ATOM 268 CG HIS A 18 44.638 8.771 2.309 1.00 0.00 C ATOM 269 ND1 HIS A 18 43.837 9.470 1.419 1.00 0.00 N ATOM 270 CD2 HIS A 18 45.381 9.721 2.969 1.00 0.00 C ATOM 271 CE1 HIS A 18 44.113 10.779 1.566 1.00 0.00 C ATOM 272 NE2 HIS A 18 45.045 10.987 2.498 1.00 0.00 N ATOM 0 H HIS A 18 46.757 5.910 2.818 1.00 0.00 H new ATOM 0 HA HIS A 18 45.050 7.626 4.497 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.190 6.818 1.624 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.566 6.917 2.276 1.00 0.00 H new ATOM 0 HD1 HIS A 18 43.161 9.066 0.771 1.00 0.00 H new ATOM 0 HD2 HIS A 18 46.113 9.516 3.736 1.00 0.00 H new ATOM 0 HE1 HIS A 18 43.638 11.566 0.999 1.00 0.00 H new ATOM 280 N ALA A 19 44.487 4.422 3.761 1.00 0.00 N ATOM 281 CA ALA A 19 43.729 3.234 4.176 1.00 0.00 C ATOM 282 C ALA A 19 43.887 2.118 3.143 1.00 0.00 C ATOM 283 O ALA A 19 43.138 1.141 3.157 1.00 0.00 O ATOM 284 CB ALA A 19 42.236 3.577 4.343 1.00 0.00 C ATOM 0 H ALA A 19 45.176 4.249 3.029 1.00 0.00 H new ATOM 0 HA ALA A 19 44.123 2.894 5.134 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.690 2.685 4.651 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.123 4.351 5.102 1.00 0.00 H new ATOM 0 HB3 ALA A 19 41.837 3.937 3.395 1.00 0.00 H new ATOM 290 N ALA A 20 44.848 2.275 2.241 1.00 0.00 N ATOM 291 CA ALA A 20 45.068 1.277 1.202 1.00 0.00 C ATOM 292 C ALA A 20 43.788 1.102 0.396 1.00 0.00 C ATOM 293 O ALA A 20 43.665 0.190 -0.422 1.00 0.00 O ATOM 294 CB ALA A 20 45.485 -0.046 1.826 1.00 0.00 C ATOM 0 H ALA A 20 45.481 3.074 2.207 1.00 0.00 H new ATOM 0 HA ALA A 20 45.867 1.611 0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.647 -0.784 1.040 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.408 0.092 2.389 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.700 -0.396 2.496 1.00 0.00 H new ATOM 300 N VAL A 21 42.833 1.995 0.649 1.00 0.00 N ATOM 301 CA VAL A 21 41.540 1.974 -0.028 1.00 0.00 C ATOM 302 C VAL A 21 41.042 3.403 -0.209 1.00 0.00 C ATOM 303 O VAL A 21 40.055 3.634 -0.904 1.00 0.00 O ATOM 304 CB VAL A 21 40.502 1.191 0.805 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.138 1.198 0.091 1.00 0.00 C ATOM 306 CG2 VAL A 21 40.987 -0.253 0.992 1.00 0.00 C ATOM 0 H VAL A 21 42.934 2.751 1.327 1.00 0.00 H new ATOM 0 HA VAL A 21 41.664 1.487 -0.995 1.00 0.00 H new ATOM 0 HB VAL A 21 40.389 1.666 1.780 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.413 0.643 0.686 1.00 0.00 H new ATOM 0 HG12 VAL A 21 38.797 2.226 -0.031 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.238 0.730 -0.888 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.257 -0.809 1.580 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.104 -0.726 0.017 1.00 0.00 H new ATOM 0 HG23 VAL A 21 41.945 -0.251 1.512 1.00 0.00 H new ATOM 316 N ASN A 22 41.755 4.342 0.438 1.00 0.00 N ATOM 317 CA ASN A 22 41.446 5.787 0.404 1.00 0.00 C ATOM 318 C ASN A 22 40.773 6.209 1.706 1.00 0.00 C ATOM 319 O ASN A 22 41.009 7.306 2.212 1.00 0.00 O ATOM 320 CB ASN A 22 40.543 6.175 -0.782 1.00 0.00 C ATOM 321 CG ASN A 22 40.576 7.695 -0.982 1.00 0.00 C ATOM 322 OD1 ASN A 22 41.363 8.383 -0.364 1.00 0.00 O ATOM 323 ND2 ASN A 22 39.749 8.247 -1.826 1.00 0.00 N ATOM 0 H ASN A 22 42.572 4.119 1.006 1.00 0.00 H new ATOM 0 HA ASN A 22 42.395 6.308 0.280 1.00 0.00 H new ATOM 0 HB2 ASN A 22 40.881 5.672 -1.688 1.00 0.00 H new ATOM 0 HB3 ASN A 22 39.521 5.845 -0.596 1.00 0.00 H new ATOM 0 HD21 ASN A 22 39.763 9.257 -1.967 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.088 7.669 -2.345 1.00 0.00 H new ATOM 330 N HIS A 23 39.935 5.327 2.240 1.00 0.00 N ATOM 331 CA HIS A 23 39.225 5.604 3.486 1.00 0.00 C ATOM 332 C HIS A 23 38.733 4.304 4.117 1.00 0.00 C ATOM 333 O HIS A 23 37.777 3.693 3.637 1.00 0.00 O ATOM 334 CB HIS A 23 38.027 6.523 3.216 1.00 0.00 C ATOM 335 CG HIS A 23 38.513 7.901 2.858 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.157 8.718 3.772 1.00 0.00 N ATOM 337 CD2 HIS A 23 38.453 8.620 1.689 1.00 0.00 C ATOM 338 CE1 HIS A 23 39.458 9.870 3.146 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.050 9.863 1.874 1.00 0.00 N ATOM 0 H HIS A 23 39.730 4.415 1.831 1.00 0.00 H new ATOM 0 HA HIS A 23 39.913 6.097 4.173 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.422 6.118 2.404 1.00 0.00 H new ATOM 0 HB3 HIS A 23 37.387 6.570 4.097 1.00 0.00 H new ATOM 0 HD2 HIS A 23 38.010 8.273 0.767 1.00 0.00 H new ATOM 0 HE1 HIS A 23 39.967 10.699 3.615 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.154 10.609 1.186 1.00 0.00 H new ATOM 347 N TYR A 24 39.390 3.886 5.193 1.00 0.00 N ATOM 348 CA TYR A 24 39.007 2.657 5.881 1.00 0.00 C ATOM 349 C TYR A 24 37.567 2.749 6.375 1.00 0.00 C ATOM 350 O TYR A 24 36.956 1.742 6.730 1.00 0.00 O ATOM 351 CB TYR A 24 39.940 2.405 7.065 1.00 0.00 C ATOM 352 CG TYR A 24 39.561 1.107 7.737 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.635 1.106 8.802 1.00 0.00 C ATOM 354 CD2 TYR A 24 40.135 -0.108 7.300 1.00 0.00 C ATOM 355 CE1 TYR A 24 38.281 -0.109 9.430 1.00 0.00 C ATOM 356 CE2 TYR A 24 39.782 -1.322 7.928 1.00 0.00 C ATOM 357 CZ TYR A 24 38.855 -1.322 8.994 1.00 0.00 C ATOM 358 OH TYR A 24 38.616 -2.486 9.696 1.00 0.00 O ATOM 0 H TYR A 24 40.184 4.375 5.606 1.00 0.00 H new ATOM 0 HA TYR A 24 39.087 1.829 5.177 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.974 2.362 6.724 1.00 0.00 H new ATOM 0 HB3 TYR A 24 39.873 3.228 7.776 1.00 0.00 H new ATOM 0 HD1 TYR A 24 38.197 2.034 9.137 1.00 0.00 H new ATOM 0 HD2 TYR A 24 40.844 -0.108 6.485 1.00 0.00 H new ATOM 0 HE1 TYR A 24 37.571 -0.109 10.244 1.00 0.00 H new ATOM 0 HE2 TYR A 24 40.221 -2.251 7.594 1.00 0.00 H new ATOM 0 HH TYR A 24 39.083 -3.231 9.263 1.00 0.00 H new ATOM 368 N LEU A 25 37.031 3.966 6.393 1.00 0.00 N ATOM 369 CA LEU A 25 35.661 4.180 6.846 1.00 0.00 C ATOM 370 C LEU A 25 34.677 3.572 5.848 1.00 0.00 C ATOM 371 O LEU A 25 34.225 4.243 4.921 1.00 0.00 O ATOM 372 CB LEU A 25 35.390 5.686 6.998 1.00 0.00 C ATOM 373 CG LEU A 25 36.035 6.215 8.288 1.00 0.00 C ATOM 374 CD1 LEU A 25 37.533 5.873 8.308 1.00 0.00 C ATOM 375 CD2 LEU A 25 35.852 7.734 8.354 1.00 0.00 C ATOM 0 H LEU A 25 37.520 4.812 6.102 1.00 0.00 H new ATOM 0 HA LEU A 25 35.528 3.694 7.813 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.788 6.223 6.137 1.00 0.00 H new ATOM 0 HB3 LEU A 25 34.316 5.869 7.019 1.00 0.00 H new ATOM 0 HG LEU A 25 35.557 5.748 9.149 1.00 0.00 H new ATOM 0 HD11 LEU A 25 37.981 6.252 9.227 1.00 0.00 H new ATOM 0 HD12 LEU A 25 37.660 4.791 8.262 1.00 0.00 H new ATOM 0 HD13 LEU A 25 38.023 6.332 7.449 1.00 0.00 H new ATOM 0 HD21 LEU A 25 36.308 8.116 9.268 1.00 0.00 H new ATOM 0 HD22 LEU A 25 36.329 8.196 7.490 1.00 0.00 H new ATOM 0 HD23 LEU A 25 34.788 7.973 8.352 1.00 0.00 H new