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+ 152:sc= -1.14! (180deg=-0.336) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -1.84! C(o=-3!,f=-10!) USER MOD Single : A 11 HIS :FLIP no HE2:sc= -0.742 F(o=-2.2,f=-0.74) USER MOD Single : A 18 HIS : no HE2:sc= -1.8 K(o=-1.8,f=-3.5!) USER MOD Single : A 22 ASN : amide:sc= -3.85! C(o=-3.8!,f=-7.9!) USER MOD Single : A 23 HIS : no HD1:sc= -2.72! C(o=-2.7!,f=-4.1!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N ARG A 10 52.637 14.054 -2.323 1.00 0.00 N ATOM 138 CA ARG A 10 51.191 14.010 -2.521 1.00 0.00 C ATOM 139 C ARG A 10 50.783 12.630 -3.004 1.00 0.00 C ATOM 140 O ARG A 10 49.910 12.485 -3.860 1.00 0.00 O ATOM 141 CB ARG A 10 50.730 15.075 -3.532 1.00 0.00 C ATOM 142 CG ARG A 10 50.999 16.501 -2.990 1.00 0.00 C ATOM 143 CD ARG A 10 52.447 16.936 -3.274 1.00 0.00 C ATOM 144 NE ARG A 10 52.576 18.399 -3.019 1.00 0.00 N ATOM 145 CZ ARG A 10 51.998 19.254 -3.818 1.00 0.00 C ATOM 146 NH1 ARG A 10 50.959 19.931 -3.409 1.00 0.00 N ATOM 147 NH2 ARG A 10 52.459 19.432 -5.027 1.00 0.00 N ATOM 0 HA ARG A 10 50.711 14.223 -1.566 1.00 0.00 H new ATOM 0 HB2 ARG A 10 51.254 14.936 -4.478 1.00 0.00 H new ATOM 0 HB3 ARG A 10 49.666 14.953 -3.736 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.307 17.206 -3.451 1.00 0.00 H new ATOM 0 HG3 ARG A 10 50.812 16.527 -1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 10 53.138 16.381 -2.639 1.00 0.00 H new ATOM 0 HD3 ARG A 10 52.712 16.710 -4.307 1.00 0.00 H new ATOM 0 HE ARG A 10 53.116 18.732 -2.220 1.00 0.00 H new ATOM 0 HH11 ARG A 10 50.599 19.792 -2.465 1.00 0.00 H new ATOM 0 HH12 ARG A 10 50.508 20.599 -4.034 1.00 0.00 H new ATOM 0 HH21 ARG A 10 53.270 18.903 -5.346 1.00 0.00 H new ATOM 0 HH22 ARG A 10 52.008 20.100 -5.652 1.00 0.00 H new ATOM 161 N HIS A 11 51.419 11.619 -2.432 1.00 0.00 N ATOM 162 CA HIS A 11 51.125 10.240 -2.785 1.00 0.00 C ATOM 163 C HIS A 11 51.794 9.310 -1.823 1.00 0.00 C ATOM 164 O HIS A 11 52.886 9.587 -1.335 1.00 0.00 O ATOM 165 CB HIS A 11 51.559 9.936 -4.221 1.00 0.00 C ATOM 166 CG HIS A 11 53.052 10.081 -4.335 1.00 0.00 C ATOM 167 ND1 HIS A 11 54.087 9.371 -3.779 1.00 0.00 N flip ATOM 168 CD2 HIS A 11 53.641 11.069 -5.107 1.00 0.00 C flip ATOM 169 CE1 HIS A 11 55.301 9.907 -4.199 1.00 0.00 C flip ATOM 170 NE2 HIS A 11 54.975 10.927 -4.997 1.00 0.00 N flip ATOM 0 H HIS A 11 52.142 11.728 -1.721 1.00 0.00 H new ATOM 0 HA HIS A 11 50.047 10.092 -2.725 1.00 0.00 H new ATOM 0 HB2 HIS A 11 51.259 8.925 -4.497 1.00 0.00 H new ATOM 0 HB3 HIS A 11 51.063 10.616 -4.914 1.00 0.00 H new ATOM 0 HD1 HIS A 11 53.982 8.572 -3.153 1.00 0.00 H new ATOM 0 HD2 HIS A 11 53.124 11.817 -5.691 1.00 0.00 H new ATOM 0 HE1 HIS A 11 56.293 9.570 -3.936 1.00 0.00 H new ATOM 178 N ALA A 12 51.069 8.228 -1.540 1.00 0.00 N ATOM 179 CA ALA A 12 51.472 7.194 -0.593 1.00 0.00 C ATOM 180 C ALA A 12 51.366 7.731 0.800 1.00 0.00 C ATOM 181 O ALA A 12 50.878 7.063 1.708 1.00 0.00 O ATOM 182 CB ALA A 12 52.824 6.868 -0.771 1.00 0.00 C ATOM 0 H ALA A 12 50.165 8.044 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 12 50.831 6.327 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 12 53.109 6.095 -0.057 1.00 0.00 H new ATOM 0 HB2 ALA A 12 52.979 6.500 -1.785 1.00 0.00 H new ATOM 0 HB3 ALA A 12 53.436 7.755 -0.609 1.00 0.00 H new ATOM 188 N ALA A 13 51.599 9.063 0.901 1.00 0.00 N ATOM 189 CA ALA A 13 51.201 9.685 2.103 1.00 0.00 C ATOM 190 C ALA A 13 49.711 9.384 1.934 1.00 0.00 C ATOM 191 O ALA A 13 48.845 9.712 2.745 1.00 0.00 O ATOM 192 CB ALA A 13 51.490 11.179 2.097 1.00 0.00 C ATOM 0 H ALA A 13 52.033 9.659 0.196 1.00 0.00 H new ATOM 0 HA ALA A 13 51.680 9.357 3.025 1.00 0.00 H new ATOM 0 HB1 ALA A 13 51.167 11.616 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 13 52.560 11.342 1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 13 50.950 11.651 1.276 1.00 0.00 H new ATOM 198 N LYS A 14 49.515 8.634 0.775 1.00 0.00 N ATOM 199 CA LYS A 14 48.218 8.119 0.343 1.00 0.00 C ATOM 200 C LYS A 14 48.193 6.599 0.331 1.00 0.00 C ATOM 201 O LYS A 14 49.111 5.953 0.789 1.00 0.00 O ATOM 202 CB LYS A 14 48.051 8.552 -1.100 1.00 0.00 C ATOM 203 CG LYS A 14 46.580 8.431 -1.602 1.00 0.00 C ATOM 204 CD LYS A 14 46.215 9.601 -2.532 1.00 0.00 C ATOM 205 CE LYS A 14 46.987 9.474 -3.848 1.00 0.00 C ATOM 206 NZ LYS A 14 46.437 8.335 -4.636 1.00 0.00 N ATOM 0 H LYS A 14 50.276 8.391 0.141 1.00 0.00 H new ATOM 0 HA LYS A 14 47.445 8.486 1.018 1.00 0.00 H new ATOM 0 HB2 LYS A 14 48.382 9.585 -1.205 1.00 0.00 H new ATOM 0 HB3 LYS A 14 48.697 7.945 -1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 14 46.449 7.487 -2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 14 45.901 8.415 -0.749 1.00 0.00 H new ATOM 0 HD2 LYS A 14 45.143 9.602 -2.727 1.00 0.00 H new ATOM 0 HD3 LYS A 14 46.453 10.549 -2.050 1.00 0.00 H new ATOM 0 HE2 LYS A 14 46.907 10.398 -4.420 1.00 0.00 H new ATOM 0 HE3 LYS A 14 48.046 9.314 -3.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 46.585 8.511 -5.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 46.923 7.457 -4.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 45.419 8.241 -4.446 1.00 0.00 H new ATOM 220 N HIS A 15 47.119 6.058 -0.258 1.00 0.00 N ATOM 221 CA HIS A 15 46.921 4.613 -0.410 1.00 0.00 C ATOM 222 C HIS A 15 47.491 3.837 0.763 1.00 0.00 C ATOM 223 O HIS A 15 47.724 2.635 0.661 1.00 0.00 O ATOM 224 CB HIS A 15 47.582 4.135 -1.704 1.00 0.00 C ATOM 225 CG HIS A 15 46.897 4.776 -2.880 1.00 0.00 C ATOM 226 ND1 HIS A 15 45.561 5.146 -2.846 1.00 0.00 N ATOM 227 CD2 HIS A 15 47.349 5.118 -4.131 1.00 0.00 C ATOM 228 CE1 HIS A 15 45.260 5.683 -4.042 1.00 0.00 C ATOM 229 NE2 HIS A 15 46.313 5.691 -4.862 1.00 0.00 N ATOM 0 H HIS A 15 46.358 6.616 -0.645 1.00 0.00 H new ATOM 0 HA HIS A 15 45.847 4.429 -0.445 1.00 0.00 H new ATOM 0 HB2 HIS A 15 48.641 4.392 -1.701 1.00 0.00 H new ATOM 0 HB3 HIS A 15 47.518 3.049 -1.779 1.00 0.00 H new ATOM 0 HD2 HIS A 15 48.355 4.965 -4.492 1.00 0.00 H new ATOM 0 HE1 HIS A 15 44.284 6.062 -4.307 1.00 0.00 H new ATOM 0 HE2 HIS A 15 46.350 6.042 -5.819 1.00 0.00 H new ATOM 237 N ILE A 16 47.699 4.540 1.865 1.00 0.00 N ATOM 238 CA ILE A 16 48.231 3.952 3.064 1.00 0.00 C ATOM 239 C ILE A 16 48.458 5.013 4.077 1.00 0.00 C ATOM 240 O ILE A 16 48.063 4.905 5.237 1.00 0.00 O ATOM 241 CB ILE A 16 49.515 3.111 2.806 1.00 0.00 C ATOM 242 CG1 ILE A 16 50.213 2.792 4.149 1.00 0.00 C ATOM 243 CG2 ILE A 16 50.495 3.875 1.876 1.00 0.00 C ATOM 244 CD1 ILE A 16 51.259 1.668 3.987 1.00 0.00 C ATOM 0 H ILE A 16 47.500 5.537 1.944 1.00 0.00 H new ATOM 0 HA ILE A 16 47.495 3.246 3.448 1.00 0.00 H new ATOM 0 HB ILE A 16 49.225 2.181 2.317 1.00 0.00 H new ATOM 0 HG12 ILE A 16 50.698 3.690 4.531 1.00 0.00 H new ATOM 0 HG13 ILE A 16 49.468 2.494 4.886 1.00 0.00 H new ATOM 0 HG21 ILE A 16 51.385 3.269 1.709 1.00 0.00 H new ATOM 0 HG22 ILE A 16 50.009 4.076 0.921 1.00 0.00 H new ATOM 0 HG23 ILE A 16 50.780 4.817 2.343 1.00 0.00 H new ATOM 0 HD11 ILE A 16 51.731 1.469 4.949 1.00 0.00 H new ATOM 0 HD12 ILE A 16 50.768 0.763 3.629 1.00 0.00 H new ATOM 0 HD13 ILE A 16 52.018 1.978 3.268 1.00 0.00 H new ATOM 256 N GLY A 17 48.989 6.066 3.595 1.00 0.00 N ATOM 257 CA GLY A 17 49.165 7.225 4.411 1.00 0.00 C ATOM 258 C GLY A 17 47.800 7.853 4.514 1.00 0.00 C ATOM 259 O GLY A 17 47.545 8.705 5.365 1.00 0.00 O ATOM 0 H GLY A 17 49.316 6.162 2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 17 49.550 6.958 5.395 1.00 0.00 H new ATOM 0 HA3 GLY A 17 49.882 7.914 3.965 1.00 0.00 H new ATOM 263 N HIS A 18 46.891 7.372 3.631 1.00 0.00 N ATOM 264 CA HIS A 18 45.505 7.848 3.629 1.00 0.00 C ATOM 265 C HIS A 18 44.646 6.922 4.499 1.00 0.00 C ATOM 266 O HIS A 18 43.854 7.400 5.309 1.00 0.00 O ATOM 267 CB HIS A 18 44.944 7.891 2.181 1.00 0.00 C ATOM 268 CG HIS A 18 45.034 9.290 1.615 1.00 0.00 C ATOM 269 ND1 HIS A 18 46.009 10.189 2.017 1.00 0.00 N ATOM 270 CD2 HIS A 18 44.278 9.951 0.678 1.00 0.00 C ATOM 271 CE1 HIS A 18 45.817 11.331 1.331 1.00 0.00 C ATOM 272 NE2 HIS A 18 44.774 11.240 0.501 1.00 0.00 N ATOM 0 H HIS A 18 47.098 6.666 2.925 1.00 0.00 H new ATOM 0 HA HIS A 18 45.477 8.859 4.037 1.00 0.00 H new ATOM 0 HB2 HIS A 18 45.502 7.201 1.549 1.00 0.00 H new ATOM 0 HB3 HIS A 18 43.906 7.558 2.178 1.00 0.00 H new ATOM 0 HD1 HIS A 18 46.740 10.017 2.708 1.00 0.00 H new ATOM 0 HD2 HIS A 18 43.428 9.534 0.158 1.00 0.00 H new ATOM 0 HE1 HIS A 18 46.431 12.213 1.438 1.00 0.00 H new ATOM 280 N ALA A 19 44.808 5.603 4.326 1.00 0.00 N ATOM 281 CA ALA A 19 44.029 4.632 5.108 1.00 0.00 C ATOM 282 C ALA A 19 44.168 3.231 4.511 1.00 0.00 C ATOM 283 O ALA A 19 43.409 2.326 4.858 1.00 0.00 O ATOM 284 CB ALA A 19 42.544 5.037 5.136 1.00 0.00 C ATOM 0 H ALA A 19 45.461 5.188 3.662 1.00 0.00 H new ATOM 0 HA ALA A 19 44.416 4.624 6.127 1.00 0.00 H new ATOM 0 HB1 ALA A 19 41.979 4.309 5.718 1.00 0.00 H new ATOM 0 HB2 ALA A 19 42.444 6.022 5.591 1.00 0.00 H new ATOM 0 HB3 ALA A 19 42.156 5.067 4.118 1.00 0.00 H new ATOM 290 N ALA A 20 45.119 3.061 3.601 1.00 0.00 N ATOM 291 CA ALA A 20 45.314 1.767 2.957 1.00 0.00 C ATOM 292 C ALA A 20 44.019 1.351 2.273 1.00 0.00 C ATOM 293 O ALA A 20 43.867 0.216 1.822 1.00 0.00 O ATOM 294 CB ALA A 20 45.727 0.725 3.988 1.00 0.00 C ATOM 0 H ALA A 20 45.760 3.793 3.295 1.00 0.00 H new ATOM 0 HA ALA A 20 46.107 1.845 2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 20 45.870 -0.237 3.496 1.00 0.00 H new ATOM 0 HB2 ALA A 20 46.659 1.032 4.462 1.00 0.00 H new ATOM 0 HB3 ALA A 20 44.948 0.633 4.745 1.00 0.00 H new ATOM 300 N VAL A 21 43.087 2.298 2.214 1.00 0.00 N ATOM 301 CA VAL A 21 41.780 2.082 1.603 1.00 0.00 C ATOM 302 C VAL A 21 41.302 3.387 0.982 1.00 0.00 C ATOM 303 O VAL A 21 40.289 3.416 0.290 1.00 0.00 O ATOM 304 CB VAL A 21 40.753 1.634 2.663 1.00 0.00 C ATOM 305 CG1 VAL A 21 39.379 1.406 2.005 1.00 0.00 C ATOM 306 CG2 VAL A 21 41.242 0.337 3.326 1.00 0.00 C ATOM 0 H VAL A 21 43.217 3.238 2.589 1.00 0.00 H new ATOM 0 HA VAL A 21 41.871 1.305 0.844 1.00 0.00 H new ATOM 0 HB VAL A 21 40.651 2.412 3.420 1.00 0.00 H new ATOM 0 HG11 VAL A 21 38.661 1.090 2.762 1.00 0.00 H new ATOM 0 HG12 VAL A 21 39.037 2.333 1.545 1.00 0.00 H new ATOM 0 HG13 VAL A 21 39.465 0.633 1.241 1.00 0.00 H new ATOM 0 HG21 VAL A 21 40.519 0.017 4.076 1.00 0.00 H new ATOM 0 HG22 VAL A 21 41.349 -0.441 2.570 1.00 0.00 H new ATOM 0 HG23 VAL A 21 42.206 0.513 3.803 1.00 0.00 H new ATOM 316 N ASN A 22 42.062 4.457 1.267 1.00 0.00 N ATOM 317 CA ASN A 22 41.788 5.824 0.783 1.00 0.00 C ATOM 318 C ASN A 22 41.100 6.640 1.869 1.00 0.00 C ATOM 319 O ASN A 22 41.351 7.837 2.015 1.00 0.00 O ATOM 320 CB ASN A 22 40.922 5.850 -0.483 1.00 0.00 C ATOM 321 CG ASN A 22 41.478 4.866 -1.518 1.00 0.00 C ATOM 322 OD1 ASN A 22 42.512 4.264 -1.306 1.00 0.00 O ATOM 323 ND2 ASN A 22 40.829 4.678 -2.634 1.00 0.00 N ATOM 0 H ASN A 22 42.898 4.398 1.849 1.00 0.00 H new ATOM 0 HA ASN A 22 42.755 6.259 0.532 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.893 5.588 -0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.903 6.857 -0.900 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.189 4.025 -3.330 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.961 5.184 -2.811 1.00 0.00 H new ATOM 330 N HIS A 23 40.232 5.985 2.626 1.00 0.00 N ATOM 331 CA HIS A 23 39.508 6.657 3.700 1.00 0.00 C ATOM 332 C HIS A 23 38.729 5.651 4.540 1.00 0.00 C ATOM 333 O HIS A 23 37.625 5.245 4.176 1.00 0.00 O ATOM 334 CB HIS A 23 38.543 7.688 3.111 1.00 0.00 C ATOM 335 CG HIS A 23 37.634 7.017 2.119 1.00 0.00 C ATOM 336 ND1 HIS A 23 38.020 6.777 0.809 1.00 0.00 N ATOM 337 CD2 HIS A 23 36.355 6.532 2.228 1.00 0.00 C ATOM 338 CE1 HIS A 23 36.992 6.171 0.189 1.00 0.00 C ATOM 339 NE2 HIS A 23 35.951 5.997 1.007 1.00 0.00 N ATOM 0 H HIS A 23 40.011 4.995 2.519 1.00 0.00 H new ATOM 0 HA HIS A 23 40.233 7.159 4.341 1.00 0.00 H new ATOM 0 HB2 HIS A 23 37.955 8.147 3.906 1.00 0.00 H new ATOM 0 HB3 HIS A 23 39.101 8.488 2.625 1.00 0.00 H new ATOM 0 HD2 HIS A 23 35.753 6.561 3.124 1.00 0.00 H new ATOM 0 HE1 HIS A 23 37.007 5.862 -0.846 1.00 0.00 H new ATOM 0 HE2 HIS A 23 35.054 5.565 0.786 1.00 0.00 H new ATOM 347 N TYR A 24 39.309 5.256 5.670 1.00 0.00 N ATOM 348 CA TYR A 24 38.658 4.298 6.561 1.00 0.00 C ATOM 349 C TYR A 24 37.546 4.982 7.351 1.00 0.00 C ATOM 350 O TYR A 24 36.984 4.404 8.281 1.00 0.00 O ATOM 351 CB TYR A 24 39.684 3.703 7.527 1.00 0.00 C ATOM 352 CG TYR A 24 39.005 2.693 8.427 1.00 0.00 C ATOM 353 CD1 TYR A 24 38.849 2.955 9.809 1.00 0.00 C ATOM 354 CD2 TYR A 24 38.524 1.481 7.883 1.00 0.00 C ATOM 355 CE1 TYR A 24 38.214 2.008 10.641 1.00 0.00 C ATOM 356 CE2 TYR A 24 37.889 0.534 8.717 1.00 0.00 C ATOM 357 CZ TYR A 24 37.735 0.797 10.095 1.00 0.00 C ATOM 358 OH TYR A 24 37.123 -0.133 10.910 1.00 0.00 O ATOM 0 H TYR A 24 40.222 5.581 5.989 1.00 0.00 H new ATOM 0 HA TYR A 24 38.225 3.500 5.958 1.00 0.00 H new ATOM 0 HB2 TYR A 24 40.490 3.225 6.969 1.00 0.00 H new ATOM 0 HB3 TYR A 24 40.136 4.493 8.126 1.00 0.00 H new ATOM 0 HD1 TYR A 24 39.216 3.880 10.227 1.00 0.00 H new ATOM 0 HD2 TYR A 24 38.642 1.278 6.829 1.00 0.00 H new ATOM 0 HE1 TYR A 24 38.094 2.210 11.695 1.00 0.00 H new ATOM 0 HE2 TYR A 24 37.521 -0.392 8.300 1.00 0.00 H new ATOM 0 HH TYR A 24 36.852 -0.908 10.375 1.00 0.00 H new ATOM 368 N LEU A 25 37.231 6.216 6.971 1.00 0.00 N ATOM 369 CA LEU A 25 36.183 6.970 7.648 1.00 0.00 C ATOM 370 C LEU A 25 34.816 6.346 7.380 1.00 0.00 C ATOM 371 O LEU A 25 34.090 6.778 6.485 1.00 0.00 O ATOM 372 CB LEU A 25 36.191 8.428 7.170 1.00 0.00 C ATOM 373 CG LEU A 25 37.632 8.949 7.092 1.00 0.00 C ATOM 374 CD1 LEU A 25 37.610 10.434 6.722 1.00 0.00 C ATOM 375 CD2 LEU A 25 38.330 8.767 8.449 1.00 0.00 C ATOM 0 H LEU A 25 37.683 6.712 6.203 1.00 0.00 H new ATOM 0 HA LEU A 25 36.376 6.943 8.720 1.00 0.00 H new ATOM 0 HB2 LEU A 25 35.716 8.501 6.192 1.00 0.00 H new ATOM 0 HB3 LEU A 25 35.609 9.046 7.853 1.00 0.00 H new ATOM 0 HG LEU A 25 38.179 8.388 6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 25 38.632 10.810 6.665 1.00 0.00 H new ATOM 0 HD12 LEU A 25 37.122 10.561 5.756 1.00 0.00 H new ATOM 0 HD13 LEU A 25 37.061 10.990 7.482 1.00 0.00 H new ATOM 0 HD21 LEU A 25 39.352 9.139 8.385 1.00 0.00 H new ATOM 0 HD22 LEU A 25 37.788 9.323 9.214 1.00 0.00 H new ATOM 0 HD23 LEU A 25 38.345 7.709 8.712 1.00 0.00 H new