USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 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 : no HD1:sc= 0.215 K(o=0.77,f=-3.7) USER MOD Set 1.2: A 15 HIS : no HE2:sc= 0.555 K(o=0.77,f=-5!) USER MOD Single : A 14 LYS NZ :NH3+ 169:sc=-0.00167 (180deg=-0.211) USER MOD Single : A 18 HIS : no HD1:sc= -2.78! K(o=-2.8!,f=-3.4) USER MOD Single : A 22 ASN : amide:sc= -2.54! C(o=-2.5!,f=-3.3!) USER MOD Single : A 23 HIS : no HD1:sc= -0.503 K(o=-0.5,f=-1.3) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.036 14.464 -0.262 1.00 0.00 N ATOM 138 CA ARG A 10 50.772 14.660 -0.980 1.00 0.00 C ATOM 139 C ARG A 10 50.374 13.377 -1.693 1.00 0.00 C ATOM 140 O ARG A 10 49.351 13.325 -2.376 1.00 0.00 O ATOM 141 CB ARG A 10 50.916 15.793 -1.999 1.00 0.00 C ATOM 142 CG ARG A 10 51.528 17.020 -1.322 1.00 0.00 C ATOM 143 CD ARG A 10 51.508 18.203 -2.292 1.00 0.00 C ATOM 144 NE ARG A 10 52.083 19.404 -1.625 1.00 0.00 N ATOM 145 CZ ARG A 10 51.391 20.043 -0.721 1.00 0.00 C ATOM 146 NH1 ARG A 10 50.101 20.177 -0.863 1.00 0.00 N ATOM 147 NH2 ARG A 10 51.989 20.550 0.321 1.00 0.00 N ATOM 0 HA ARG A 10 49.997 14.925 -0.260 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.546 15.471 -2.828 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.942 16.045 -2.418 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.969 17.267 -0.419 1.00 0.00 H new ATOM 0 HG3 ARG A 10 52.552 16.806 -1.014 1.00 0.00 H new ATOM 0 HD2 ARG A 10 52.081 17.962 -3.187 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.486 18.406 -2.613 1.00 0.00 H new ATOM 0 HE ARG A 10 53.018 19.727 -1.875 1.00 0.00 H new ATOM 0 HH11 ARG A 10 49.634 19.783 -1.680 1.00 0.00 H new ATOM 0 HH12 ARG A 10 49.559 20.676 -0.157 1.00 0.00 H new ATOM 0 HH21 ARG A 10 52.998 20.447 0.430 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.448 21.049 1.027 1.00 0.00 H new ATOM 161 N HIS A 11 51.184 12.340 -1.518 1.00 0.00 N ATOM 162 CA HIS A 11 50.907 11.048 -2.135 1.00 0.00 C ATOM 163 C HIS A 11 51.598 9.954 -1.383 1.00 0.00 C ATOM 164 O HIS A 11 52.690 10.138 -0.851 1.00 0.00 O ATOM 165 CB HIS A 11 51.328 11.043 -3.605 1.00 0.00 C ATOM 166 CG HIS A 11 50.922 9.740 -4.238 1.00 0.00 C ATOM 167 ND1 HIS A 11 51.779 8.653 -4.304 1.00 0.00 N ATOM 168 CD2 HIS A 11 49.754 9.336 -4.836 1.00 0.00 C ATOM 169 CE1 HIS A 11 51.120 7.655 -4.923 1.00 0.00 C ATOM 170 NE2 HIS A 11 49.883 8.019 -5.269 1.00 0.00 N ATOM 0 H HIS A 11 52.035 12.368 -0.956 1.00 0.00 H new ATOM 0 HA HIS A 11 49.832 10.872 -2.094 1.00 0.00 H new ATOM 0 HB2 HIS A 11 50.862 11.876 -4.131 1.00 0.00 H new ATOM 0 HB3 HIS A 11 52.406 11.179 -3.686 1.00 0.00 H new ATOM 0 HD2 HIS A 11 48.871 9.946 -4.953 1.00 0.00 H new ATOM 0 HE1 HIS A 11 51.541 6.679 -5.116 1.00 0.00 H new ATOM 0 HE2 HIS A 11 49.182 7.453 -5.748 1.00 0.00 H new ATOM 178 N ALA A 12 50.884 8.830 -1.325 1.00 0.00 N ATOM 179 CA ALA A 12 51.290 7.626 -0.612 1.00 0.00 C ATOM 180 C ALA A 12 51.185 7.863 0.863 1.00 0.00 C ATOM 181 O ALA A 12 50.702 7.021 1.618 1.00 0.00 O ATOM 182 CB ALA A 12 52.643 7.346 -0.856 1.00 0.00 C ATOM 0 H ALA A 12 49.980 8.733 -1.788 1.00 0.00 H new ATOM 0 HA ALA A 12 50.650 6.810 -0.946 1.00 0.00 H new ATOM 0 HB1 ALA A 12 52.931 6.444 -0.316 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.796 7.194 -1.924 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.254 8.182 -0.517 1.00 0.00 H new ATOM 188 N ALA A 13 51.404 9.147 1.223 1.00 0.00 N ATOM 189 CA ALA A 13 51.008 9.529 2.521 1.00 0.00 C ATOM 190 C ALA A 13 49.519 9.264 2.299 1.00 0.00 C ATOM 191 O ALA A 13 48.650 9.450 3.151 1.00 0.00 O ATOM 192 CB ALA A 13 51.297 10.999 2.802 1.00 0.00 C ATOM 0 H ALA A 13 51.830 9.871 0.645 1.00 0.00 H new ATOM 0 HA ALA A 13 51.489 9.032 3.363 1.00 0.00 H new ATOM 0 HB1 ALA A 13 50.975 11.246 3.813 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.367 11.184 2.707 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.756 11.619 2.087 1.00 0.00 H new ATOM 198 N LYS A 14 49.327 8.735 1.026 1.00 0.00 N ATOM 199 CA LYS A 14 48.033 8.311 0.502 1.00 0.00 C ATOM 200 C LYS A 14 48.026 6.830 0.152 1.00 0.00 C ATOM 201 O LYS A 14 48.950 6.109 0.464 1.00 0.00 O ATOM 202 CB LYS A 14 47.862 9.056 -0.806 1.00 0.00 C ATOM 203 CG LYS A 14 46.399 9.030 -1.334 1.00 0.00 C ATOM 204 CD LYS A 14 46.034 10.382 -1.965 1.00 0.00 C ATOM 205 CE LYS A 14 44.679 10.273 -2.666 1.00 0.00 C ATOM 206 NZ LYS A 14 43.615 10.019 -1.654 1.00 0.00 N ATOM 0 H LYS A 14 50.091 8.606 0.363 1.00 0.00 H new ATOM 0 HA LYS A 14 47.257 8.503 1.243 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.176 10.091 -0.672 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.521 8.618 -1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.286 8.235 -2.071 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.714 8.806 -0.516 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.996 11.155 -1.197 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.801 10.680 -2.679 1.00 0.00 H new ATOM 0 HE2 LYS A 14 44.465 11.192 -3.212 1.00 0.00 H new ATOM 0 HE3 LYS A 14 44.700 9.465 -3.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 42.681 10.129 -2.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 43.711 9.051 -1.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 43.710 10.699 -0.873 1.00 0.00 H new ATOM 220 N HIS A 15 46.968 6.422 -0.560 1.00 0.00 N ATOM 221 CA HIS A 15 46.808 5.047 -1.034 1.00 0.00 C ATOM 222 C HIS A 15 47.400 4.048 -0.057 1.00 0.00 C ATOM 223 O HIS A 15 47.750 2.940 -0.448 1.00 0.00 O ATOM 224 CB HIS A 15 47.498 4.890 -2.390 1.00 0.00 C ATOM 225 CG HIS A 15 46.831 5.783 -3.399 1.00 0.00 C ATOM 226 ND1 HIS A 15 47.549 6.653 -4.204 1.00 0.00 N ATOM 227 CD2 HIS A 15 45.513 5.953 -3.746 1.00 0.00 C ATOM 228 CE1 HIS A 15 46.668 7.299 -4.989 1.00 0.00 C ATOM 229 NE2 HIS A 15 45.413 6.910 -4.750 1.00 0.00 N ATOM 0 H HIS A 15 46.199 7.039 -0.822 1.00 0.00 H new ATOM 0 HA HIS A 15 45.741 4.846 -1.125 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.554 5.146 -2.304 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.447 3.852 -2.718 1.00 0.00 H new ATOM 0 HD1 HIS A 15 48.561 6.780 -4.202 1.00 0.00 H new ATOM 0 HD2 HIS A 15 44.681 5.424 -3.306 1.00 0.00 H new ATOM 0 HE1 HIS A 15 46.942 8.042 -5.723 1.00 0.00 H new ATOM 237 N ILE A 16 47.508 4.467 1.205 1.00 0.00 N ATOM 238 CA ILE A 16 48.065 3.642 2.251 1.00 0.00 C ATOM 239 C ILE A 16 48.328 4.482 3.451 1.00 0.00 C ATOM 240 O ILE A 16 48.092 4.089 4.586 1.00 0.00 O ATOM 241 CB ILE A 16 49.357 2.882 1.806 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.039 2.231 3.034 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.349 3.859 1.121 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.151 1.244 2.601 1.00 0.00 C ATOM 0 H ILE A 16 47.209 5.390 1.520 1.00 0.00 H new ATOM 0 HA ILE A 16 47.333 2.871 2.491 1.00 0.00 H new ATOM 0 HB ILE A 16 49.074 2.106 1.095 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.465 3.007 3.670 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.294 1.704 3.630 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.243 3.315 0.817 1.00 0.00 H new ATOM 0 HG22 ILE A 16 49.877 4.301 0.244 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.624 4.648 1.821 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.611 0.803 3.485 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.718 0.455 1.986 1.00 0.00 H new ATOM 0 HD13 ILE A 16 51.908 1.778 2.026 1.00 0.00 H new ATOM 256 N GLY A 17 48.704 5.670 3.181 1.00 0.00 N ATOM 257 CA GLY A 17 48.870 6.628 4.227 1.00 0.00 C ATOM 258 C GLY A 17 47.492 7.179 4.469 1.00 0.00 C ATOM 259 O GLY A 17 47.224 7.834 5.477 1.00 0.00 O ATOM 0 H GLY A 17 48.907 6.015 2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.274 6.164 5.127 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.565 7.415 3.935 1.00 0.00 H new ATOM 263 N HIS A 18 46.581 6.853 3.515 1.00 0.00 N ATOM 264 CA HIS A 18 45.181 7.273 3.628 1.00 0.00 C ATOM 265 C HIS A 18 44.362 6.183 4.319 1.00 0.00 C ATOM 266 O HIS A 18 43.439 6.489 5.074 1.00 0.00 O ATOM 267 CB HIS A 18 44.567 7.568 2.249 1.00 0.00 C ATOM 268 CG HIS A 18 43.103 7.893 2.397 1.00 0.00 C ATOM 269 ND1 HIS A 18 42.209 7.780 1.344 1.00 0.00 N ATOM 270 CD2 HIS A 18 42.367 8.339 3.469 1.00 0.00 C ATOM 271 CE1 HIS A 18 40.998 8.151 1.800 1.00 0.00 C ATOM 272 NE2 HIS A 18 41.038 8.500 3.087 1.00 0.00 N ATOM 0 H HIS A 18 46.796 6.311 2.678 1.00 0.00 H new ATOM 0 HA HIS A 18 45.158 8.189 4.219 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.088 8.403 1.781 1.00 0.00 H new ATOM 0 HB3 HIS A 18 44.692 6.706 1.594 1.00 0.00 H new ATOM 0 HD2 HIS A 18 42.760 8.534 4.456 1.00 0.00 H new ATOM 0 HE1 HIS A 18 40.102 8.164 1.197 1.00 0.00 H new ATOM 0 HE2 HIS A 18 40.261 8.817 3.667 1.00 0.00 H new ATOM 280 N ALA A 19 44.680 4.901 4.059 1.00 0.00 N ATOM 281 CA ALA A 19 43.904 3.811 4.695 1.00 0.00 C ATOM 282 C ALA A 19 44.742 2.571 4.999 1.00 0.00 C ATOM 283 O ALA A 19 44.196 1.476 5.139 1.00 0.00 O ATOM 284 CB ALA A 19 42.733 3.420 3.808 1.00 0.00 C ATOM 0 H ALA A 19 45.434 4.599 3.442 1.00 0.00 H new ATOM 0 HA ALA A 19 43.550 4.202 5.649 1.00 0.00 H new ATOM 0 HB1 ALA A 19 42.168 2.618 4.284 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.084 4.283 3.661 1.00 0.00 H new ATOM 0 HB3 ALA A 19 43.106 3.078 2.843 1.00 0.00 H new ATOM 290 N ALA A 20 46.050 2.736 5.119 1.00 0.00 N ATOM 291 CA ALA A 20 46.926 1.605 5.433 1.00 0.00 C ATOM 292 C ALA A 20 46.850 0.527 4.352 1.00 0.00 C ATOM 293 O ALA A 20 47.553 -0.479 4.426 1.00 0.00 O ATOM 294 CB ALA A 20 46.534 1.013 6.784 1.00 0.00 C ATOM 0 H ALA A 20 46.530 3.629 5.006 1.00 0.00 H new ATOM 0 HA ALA A 20 47.953 1.969 5.474 1.00 0.00 H new ATOM 0 HB1 ALA A 20 47.187 0.172 7.016 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.634 1.774 7.558 1.00 0.00 H new ATOM 0 HB3 ALA A 20 45.500 0.670 6.745 1.00 0.00 H new ATOM 300 N VAL A 21 45.992 0.737 3.352 1.00 0.00 N ATOM 301 CA VAL A 21 45.832 -0.233 2.266 1.00 0.00 C ATOM 302 C VAL A 21 45.439 0.468 0.969 1.00 0.00 C ATOM 303 O VAL A 21 45.776 0.000 -0.116 1.00 0.00 O ATOM 304 CB VAL A 21 44.733 -1.264 2.599 1.00 0.00 C ATOM 305 CG1 VAL A 21 44.731 -2.369 1.542 1.00 0.00 C ATOM 306 CG2 VAL A 21 44.998 -1.883 3.976 1.00 0.00 C ATOM 0 H VAL A 21 45.401 1.564 3.271 1.00 0.00 H new ATOM 0 HA VAL A 21 46.790 -0.738 2.147 1.00 0.00 H new ATOM 0 HB VAL A 21 43.765 -0.762 2.608 1.00 0.00 H new ATOM 0 HG11 VAL A 21 43.955 -3.097 1.778 1.00 0.00 H new ATOM 0 HG12 VAL A 21 44.535 -1.934 0.562 1.00 0.00 H new ATOM 0 HG13 VAL A 21 45.702 -2.865 1.532 1.00 0.00 H new ATOM 0 HG21 VAL A 21 44.218 -2.610 4.204 1.00 0.00 H new ATOM 0 HG22 VAL A 21 45.968 -2.381 3.971 1.00 0.00 H new ATOM 0 HG23 VAL A 21 44.997 -1.099 4.734 1.00 0.00 H new ATOM 316 N ASN A 22 44.727 1.588 1.090 1.00 0.00 N ATOM 317 CA ASN A 22 44.287 2.341 -0.085 1.00 0.00 C ATOM 318 C ASN A 22 43.565 3.620 0.352 1.00 0.00 C ATOM 319 O ASN A 22 44.180 4.666 0.527 1.00 0.00 O ATOM 320 CB ASN A 22 43.338 1.469 -0.949 1.00 0.00 C ATOM 321 CG ASN A 22 44.127 0.704 -2.022 1.00 0.00 C ATOM 322 OD1 ASN A 22 45.034 1.241 -2.625 1.00 0.00 O ATOM 323 ND2 ASN A 22 43.813 -0.536 -2.283 1.00 0.00 N ATOM 0 H ASN A 22 44.444 1.992 1.983 1.00 0.00 H new ATOM 0 HA ASN A 22 45.160 2.611 -0.678 1.00 0.00 H new ATOM 0 HB2 ASN A 22 42.804 0.764 -0.312 1.00 0.00 H new ATOM 0 HB3 ASN A 22 42.588 2.101 -1.424 1.00 0.00 H new ATOM 0 HD21 ASN A 22 44.330 -1.054 -2.994 1.00 0.00 H new ATOM 0 HD22 ASN A 22 43.051 -0.987 -1.776 1.00 0.00 H new ATOM 330 N HIS A 23 42.250 3.517 0.526 1.00 0.00 N ATOM 331 CA HIS A 23 41.434 4.660 0.936 1.00 0.00 C ATOM 332 C HIS A 23 40.235 4.185 1.751 1.00 0.00 C ATOM 333 O HIS A 23 39.196 4.845 1.791 1.00 0.00 O ATOM 334 CB HIS A 23 40.946 5.413 -0.303 1.00 0.00 C ATOM 335 CG HIS A 23 40.368 4.432 -1.287 1.00 0.00 C ATOM 336 ND1 HIS A 23 39.172 3.771 -1.055 1.00 0.00 N ATOM 337 CD2 HIS A 23 40.812 3.988 -2.508 1.00 0.00 C ATOM 338 CE1 HIS A 23 38.938 2.972 -2.112 1.00 0.00 C ATOM 339 NE2 HIS A 23 39.907 3.066 -3.026 1.00 0.00 N ATOM 0 H HIS A 23 41.725 2.653 0.390 1.00 0.00 H new ATOM 0 HA HIS A 23 42.040 5.325 1.552 1.00 0.00 H new ATOM 0 HB2 HIS A 23 40.193 6.150 -0.022 1.00 0.00 H new ATOM 0 HB3 HIS A 23 41.772 5.959 -0.759 1.00 0.00 H new ATOM 0 HD2 HIS A 23 41.724 4.305 -2.992 1.00 0.00 H new ATOM 0 HE1 HIS A 23 38.073 2.333 -2.209 1.00 0.00 H new ATOM 0 HE2 HIS A 23 39.970 2.568 -3.914 1.00 0.00 H new ATOM 347 N TYR A 24 40.384 3.030 2.393 1.00 0.00 N ATOM 348 CA TYR A 24 39.307 2.468 3.199 1.00 0.00 C ATOM 349 C TYR A 24 39.124 3.260 4.490 1.00 0.00 C ATOM 350 O TYR A 24 38.421 2.824 5.401 1.00 0.00 O ATOM 351 CB TYR A 24 39.619 1.005 3.533 1.00 0.00 C ATOM 352 CG TYR A 24 38.384 0.334 4.094 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.245 0.149 5.488 1.00 0.00 C ATOM 354 CD2 TYR A 24 37.368 -0.111 3.220 1.00 0.00 C ATOM 355 CE1 TYR A 24 37.091 -0.479 6.007 1.00 0.00 C ATOM 356 CE2 TYR A 24 36.214 -0.738 3.738 1.00 0.00 C ATOM 357 CZ TYR A 24 36.076 -0.923 5.131 1.00 0.00 C ATOM 358 OH TYR A 24 34.946 -1.531 5.638 1.00 0.00 O ATOM 0 H TYR A 24 41.235 2.468 2.371 1.00 0.00 H new ATOM 0 HA TYR A 24 38.383 2.524 2.624 1.00 0.00 H new ATOM 0 HB2 TYR A 24 39.954 0.481 2.638 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.433 0.953 4.256 1.00 0.00 H new ATOM 0 HD1 TYR A 24 39.022 0.488 6.157 1.00 0.00 H new ATOM 0 HD2 TYR A 24 37.474 0.028 2.154 1.00 0.00 H new ATOM 0 HE1 TYR A 24 36.985 -0.619 7.073 1.00 0.00 H new ATOM 0 HE2 TYR A 24 35.437 -1.076 3.069 1.00 0.00 H new ATOM 0 HH TYR A 24 34.347 -1.775 4.901 1.00 0.00 H new ATOM 368 N LEU A 25 39.757 4.426 4.560 1.00 0.00 N ATOM 369 CA LEU A 25 39.654 5.269 5.746 1.00 0.00 C ATOM 370 C LEU A 25 40.150 4.512 6.978 1.00 0.00 C ATOM 371 O LEU A 25 40.144 3.282 7.007 1.00 0.00 O ATOM 372 CB LEU A 25 38.188 5.709 5.938 1.00 0.00 C ATOM 373 CG LEU A 25 38.112 7.038 6.707 1.00 0.00 C ATOM 374 CD1 LEU A 25 36.646 7.465 6.827 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.718 6.872 8.110 1.00 0.00 C ATOM 0 H LEU A 25 40.342 4.807 3.816 1.00 0.00 H new ATOM 0 HA LEU A 25 40.277 6.153 5.614 1.00 0.00 H new ATOM 0 HB2 LEU A 25 37.706 5.818 4.966 1.00 0.00 H new ATOM 0 HB3 LEU A 25 37.641 4.938 6.480 1.00 0.00 H new ATOM 0 HG LEU A 25 38.676 7.800 6.168 1.00 0.00 H new ATOM 0 HD11 LEU A 25 36.585 8.407 7.372 1.00 0.00 H new ATOM 0 HD12 LEU A 25 36.222 7.593 5.831 1.00 0.00 H new ATOM 0 HD13 LEU A 25 36.087 6.699 7.364 1.00 0.00 H new ATOM 0 HD21 LEU A 25 38.659 7.819 8.646 1.00 0.00 H new ATOM 0 HD22 LEU A 25 38.164 6.110 8.658 1.00 0.00 H new ATOM 0 HD23 LEU A 25 39.761 6.569 8.022 1.00 0.00 H new