USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 18 ASN : amide:sc= -0.604 K(o=-0.6,f=-1.5!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 23 HIS : no HE2:sc= -1.2 K(o=-1.2,f=-3.7!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -126:sc= -0.0131 (180deg=-0.994) USER MOD ----------------------------------------------------------------- ATOM 245 N LEU A 16 2.283 11.770 5.392 1.00 32.00 N ATOM 246 CA LEU A 16 2.952 10.778 6.227 1.00 42.43 C ATOM 247 C LEU A 16 2.090 9.529 6.384 1.00 71.22 C ATOM 248 O LEU A 16 2.607 8.416 6.495 1.00 44.31 O ATOM 249 CB LEU A 16 3.268 11.370 7.601 1.00 13.20 C ATOM 250 CG LEU A 16 4.750 11.442 7.976 1.00 4.41 C ATOM 251 CD1 LEU A 16 4.934 12.207 9.278 1.00 4.41 C ATOM 252 CD2 LEU A 16 5.340 10.045 8.088 1.00 51.32 C ATOM 0 HA LEU A 16 3.884 10.495 5.737 1.00 42.43 H new ATOM 0 HB2 LEU A 16 2.853 12.377 7.645 1.00 13.20 H new ATOM 0 HB3 LEU A 16 2.751 10.779 8.357 1.00 13.20 H new ATOM 0 HG LEU A 16 5.280 11.976 7.187 1.00 4.41 H new ATOM 0 HD11 LEU A 16 5.994 12.248 9.529 1.00 4.41 H new ATOM 0 HD12 LEU A 16 4.549 13.220 9.162 1.00 4.41 H new ATOM 0 HD13 LEU A 16 4.391 11.702 10.077 1.00 4.41 H new ATOM 0 HD21 LEU A 16 6.394 10.116 8.355 1.00 51.32 H new ATOM 0 HD22 LEU A 16 4.807 9.486 8.857 1.00 51.32 H new ATOM 0 HD23 LEU A 16 5.242 9.531 7.132 1.00 51.32 H new ATOM 264 N VAL A 17 0.775 9.720 6.391 1.00 62.30 N ATOM 265 CA VAL A 17 -0.158 8.609 6.531 1.00 0.21 C ATOM 266 C VAL A 17 0.197 7.470 5.581 1.00 21.34 C ATOM 267 O VAL A 17 -0.015 6.299 5.894 1.00 63.51 O ATOM 268 CB VAL A 17 -1.607 9.055 6.261 1.00 40.44 C ATOM 269 CG1 VAL A 17 -1.762 9.523 4.822 1.00 64.53 C ATOM 270 CG2 VAL A 17 -2.579 7.926 6.570 1.00 41.13 C ATOM 0 H VAL A 17 0.332 10.634 6.301 1.00 62.30 H new ATOM 0 HA VAL A 17 -0.080 8.258 7.560 1.00 0.21 H new ATOM 0 HB VAL A 17 -1.839 9.893 6.918 1.00 40.44 H new ATOM 0 HG11 VAL A 17 -2.792 9.834 4.650 1.00 64.53 H new ATOM 0 HG12 VAL A 17 -1.093 10.364 4.639 1.00 64.53 H new ATOM 0 HG13 VAL A 17 -1.512 8.706 4.145 1.00 64.53 H new ATOM 0 HG21 VAL A 17 -3.598 8.259 6.373 1.00 41.13 H new ATOM 0 HG22 VAL A 17 -2.350 7.066 5.940 1.00 41.13 H new ATOM 0 HG23 VAL A 17 -2.486 7.642 7.618 1.00 41.13 H new ATOM 280 N ASN A 18 0.740 7.822 4.421 1.00 2.23 N ATOM 281 CA ASN A 18 1.125 6.829 3.425 1.00 44.35 C ATOM 282 C ASN A 18 1.939 5.707 4.062 1.00 43.53 C ATOM 283 O ASN A 18 1.887 4.561 3.616 1.00 74.22 O ATOM 284 CB ASN A 18 1.933 7.487 2.304 1.00 24.13 C ATOM 285 CG ASN A 18 3.412 7.563 2.625 1.00 61.23 C ATOM 286 OD1 ASN A 18 4.128 6.564 2.546 1.00 32.40 O ATOM 287 ND2 ASN A 18 3.878 8.751 2.990 1.00 22.31 N ATOM 0 H ASN A 18 0.924 8.787 4.147 1.00 2.23 H new ATOM 0 HA ASN A 18 0.215 6.401 3.005 1.00 44.35 H new ATOM 0 HB2 ASN A 18 1.793 6.925 1.381 1.00 24.13 H new ATOM 0 HB3 ASN A 18 1.551 8.492 2.126 1.00 24.13 H new ATOM 0 HD21 ASN A 18 4.866 8.863 3.219 1.00 22.31 H new ATOM 0 HD22 ASN A 18 3.248 9.552 3.042 1.00 22.31 H new ATOM 294 N GLU A 19 2.688 6.045 5.106 1.00 64.02 N ATOM 295 CA GLU A 19 3.513 5.066 5.803 1.00 3.13 C ATOM 296 C GLU A 19 2.708 3.810 6.127 1.00 55.35 C ATOM 297 O GLU A 19 3.254 2.708 6.179 1.00 15.10 O ATOM 298 CB GLU A 19 4.079 5.668 7.091 1.00 61.21 C ATOM 299 CG GLU A 19 3.103 5.645 8.255 1.00 13.32 C ATOM 300 CD GLU A 19 3.375 6.740 9.267 1.00 53.02 C ATOM 301 OE1 GLU A 19 4.559 7.086 9.465 1.00 43.24 O ATOM 302 OE2 GLU A 19 2.404 7.252 9.862 1.00 23.21 O ATOM 0 H GLU A 19 2.741 6.989 5.488 1.00 64.02 H new ATOM 0 HA GLU A 19 4.338 4.790 5.146 1.00 3.13 H new ATOM 0 HB2 GLU A 19 4.979 5.122 7.372 1.00 61.21 H new ATOM 0 HB3 GLU A 19 4.378 6.698 6.899 1.00 61.21 H new ATOM 0 HG2 GLU A 19 2.087 5.752 7.874 1.00 13.32 H new ATOM 0 HG3 GLU A 19 3.158 4.676 8.751 1.00 13.32 H new ATOM 309 N ILE A 20 1.410 3.986 6.344 1.00 21.23 N ATOM 310 CA ILE A 20 0.531 2.867 6.663 1.00 44.34 C ATOM 311 C ILE A 20 0.745 1.708 5.695 1.00 22.02 C ATOM 312 O ILE A 20 0.815 0.548 6.105 1.00 13.40 O ATOM 313 CB ILE A 20 -0.950 3.286 6.623 1.00 25.54 C ATOM 314 CG1 ILE A 20 -1.847 2.109 7.010 1.00 15.15 C ATOM 315 CG2 ILE A 20 -1.317 3.806 5.241 1.00 21.21 C ATOM 316 CD1 ILE A 20 -2.478 2.254 8.377 1.00 32.55 C ATOM 0 H ILE A 20 0.943 4.892 6.305 1.00 21.23 H new ATOM 0 HA ILE A 20 0.783 2.546 7.674 1.00 44.34 H new ATOM 0 HB ILE A 20 -1.104 4.088 7.345 1.00 25.54 H new ATOM 0 HG12 ILE A 20 -2.635 2.003 6.264 1.00 15.15 H new ATOM 0 HG13 ILE A 20 -1.259 1.191 6.986 1.00 15.15 H new ATOM 0 HG21 ILE A 20 -2.367 4.098 5.229 1.00 21.21 H new ATOM 0 HG22 ILE A 20 -0.697 4.670 5.001 1.00 21.21 H new ATOM 0 HG23 ILE A 20 -1.150 3.023 4.501 1.00 21.21 H new ATOM 0 HD11 ILE A 20 -3.100 1.384 8.585 1.00 32.55 H new ATOM 0 HD12 ILE A 20 -1.696 2.330 9.133 1.00 32.55 H new ATOM 0 HD13 ILE A 20 -3.093 3.154 8.400 1.00 32.55 H new ATOM 328 N LEU A 21 0.851 2.028 4.410 1.00 12.35 N ATOM 329 CA LEU A 21 1.059 1.013 3.383 1.00 11.14 C ATOM 330 C LEU A 21 2.207 0.084 3.762 1.00 13.43 C ATOM 331 O LEU A 21 2.081 -1.139 3.687 1.00 65.45 O ATOM 332 CB LEU A 21 1.348 1.675 2.035 1.00 21.02 C ATOM 333 CG LEU A 21 0.327 2.711 1.564 1.00 64.22 C ATOM 334 CD1 LEU A 21 0.532 3.032 0.092 1.00 52.43 C ATOM 335 CD2 LEU A 21 -1.090 2.215 1.812 1.00 4.02 C ATOM 0 H LEU A 21 0.796 2.982 4.054 1.00 12.35 H new ATOM 0 HA LEU A 21 0.147 0.421 3.302 1.00 11.14 H new ATOM 0 HB2 LEU A 21 2.325 2.156 2.091 1.00 21.02 H new ATOM 0 HB3 LEU A 21 1.420 0.895 1.277 1.00 21.02 H new ATOM 0 HG LEU A 21 0.475 3.626 2.138 1.00 64.22 H new ATOM 0 HD11 LEU A 21 -0.204 3.771 -0.225 1.00 52.43 H new ATOM 0 HD12 LEU A 21 1.535 3.432 -0.057 1.00 52.43 H new ATOM 0 HD13 LEU A 21 0.412 2.124 -0.499 1.00 52.43 H new ATOM 0 HD21 LEU A 21 -1.803 2.965 1.471 1.00 4.02 H new ATOM 0 HD22 LEU A 21 -1.251 1.286 1.265 1.00 4.02 H new ATOM 0 HD23 LEU A 21 -1.232 2.038 2.878 1.00 4.02 H new ATOM 347 N ASN A 22 3.327 0.670 4.172 1.00 32.54 N ATOM 348 CA ASN A 22 4.497 -0.106 4.565 1.00 13.12 C ATOM 349 C ASN A 22 4.114 -1.210 5.546 1.00 61.52 C ATOM 350 O ASN A 22 4.236 -2.397 5.241 1.00 40.15 O ATOM 351 CB ASN A 22 5.553 0.806 5.194 1.00 24.10 C ATOM 352 CG ASN A 22 6.824 0.872 4.371 1.00 52.01 C ATOM 353 OD1 ASN A 22 7.477 -0.145 4.134 1.00 31.50 O ATOM 354 ND2 ASN A 22 7.183 2.072 3.930 1.00 1.21 N ATOM 0 H ASN A 22 3.449 1.680 4.241 1.00 32.54 H new ATOM 0 HA ASN A 22 4.912 -0.568 3.669 1.00 13.12 H new ATOM 0 HB2 ASN A 22 5.143 1.810 5.305 1.00 24.10 H new ATOM 0 HB3 ASN A 22 5.790 0.446 6.195 1.00 24.10 H new ATOM 0 HD21 ASN A 22 8.030 2.178 3.371 1.00 1.21 H new ATOM 0 HD22 ASN A 22 6.612 2.888 4.150 1.00 1.21 H new ATOM 361 N HIS A 23 3.649 -0.811 6.725 1.00 30.32 N ATOM 362 CA HIS A 23 3.246 -1.766 7.751 1.00 33.33 C ATOM 363 C HIS A 23 2.243 -2.772 7.193 1.00 32.44 C ATOM 364 O HIS A 23 2.304 -3.961 7.505 1.00 71.23 O ATOM 365 CB HIS A 23 2.639 -1.034 8.949 1.00 14.05 C ATOM 366 CG HIS A 23 1.158 -1.216 9.074 1.00 2.24 C ATOM 367 ND1 HIS A 23 0.243 -0.324 8.556 1.00 12.11 N ATOM 368 CD2 HIS A 23 0.433 -2.197 9.662 1.00 24.23 C ATOM 369 CE1 HIS A 23 -0.980 -0.746 8.821 1.00 22.32 C ATOM 370 NE2 HIS A 23 -0.893 -1.881 9.491 1.00 2.51 N ATOM 0 H HIS A 23 3.542 0.167 6.994 1.00 30.32 H new ATOM 0 HA HIS A 23 4.134 -2.307 8.077 1.00 33.33 H new ATOM 0 HB2 HIS A 23 3.119 -1.388 9.862 1.00 14.05 H new ATOM 0 HB3 HIS A 23 2.860 0.030 8.864 1.00 14.05 H new ATOM 0 HD1 HIS A 23 0.475 0.529 8.047 1.00 12.11 H new ATOM 0 HD2 HIS A 23 0.824 -3.066 10.171 1.00 24.23 H new ATOM 0 HE1 HIS A 23 -1.896 -0.248 8.538 1.00 22.32 H new ATOM 378 N MET A 24 1.321 -2.286 6.369 1.00 13.10 N ATOM 379 CA MET A 24 0.306 -3.143 5.767 1.00 34.12 C ATOM 380 C MET A 24 0.945 -4.363 5.110 1.00 51.24 C ATOM 381 O MET A 24 0.343 -5.435 5.050 1.00 11.11 O ATOM 382 CB MET A 24 -0.507 -2.360 4.735 1.00 34.43 C ATOM 383 CG MET A 24 -1.970 -2.194 5.115 1.00 64.04 C ATOM 384 SD MET A 24 -3.043 -3.379 4.280 1.00 40.11 S ATOM 385 CE MET A 24 -4.158 -3.820 5.610 1.00 54.11 C ATOM 0 H MET A 24 1.256 -1.304 6.103 1.00 13.10 H new ATOM 0 HA MET A 24 -0.360 -3.486 6.558 1.00 34.12 H new ATOM 0 HB2 MET A 24 -0.060 -1.375 4.604 1.00 34.43 H new ATOM 0 HB3 MET A 24 -0.445 -2.869 3.773 1.00 34.43 H new ATOM 0 HG2 MET A 24 -2.077 -2.310 6.194 1.00 64.04 H new ATOM 0 HG3 MET A 24 -2.293 -1.182 4.870 1.00 64.04 H new ATOM 0 HE1 MET A 24 -4.884 -4.548 5.249 1.00 54.11 H new ATOM 0 HE2 MET A 24 -3.589 -4.252 6.434 1.00 54.11 H new ATOM 0 HE3 MET A 24 -4.680 -2.929 5.958 1.00 54.11 H new ATOM 395 N LYS A 25 2.167 -4.192 4.618 1.00 71.25 N ATOM 396 CA LYS A 25 2.888 -5.278 3.965 1.00 31.43 C ATOM 397 C LYS A 25 2.836 -6.549 4.808 1.00 42.44 C ATOM 398 O LYS A 25 2.784 -7.657 4.273 1.00 0.30 O ATOM 399 CB LYS A 25 4.344 -4.876 3.719 1.00 35.04 C ATOM 400 CG LYS A 25 5.024 -5.688 2.630 1.00 21.24 C ATOM 401 CD LYS A 25 6.492 -5.321 2.496 1.00 73.20 C ATOM 402 CE LYS A 25 6.681 -4.083 1.634 1.00 54.24 C ATOM 403 NZ LYS A 25 6.658 -2.834 2.444 1.00 53.31 N ATOM 0 H LYS A 25 2.679 -3.311 4.659 1.00 71.25 H new ATOM 0 HA LYS A 25 2.406 -5.477 3.008 1.00 31.43 H new ATOM 0 HB2 LYS A 25 4.380 -3.820 3.449 1.00 35.04 H new ATOM 0 HB3 LYS A 25 4.905 -4.987 4.647 1.00 35.04 H new ATOM 0 HG2 LYS A 25 4.933 -6.750 2.856 1.00 21.24 H new ATOM 0 HG3 LYS A 25 4.518 -5.520 1.680 1.00 21.24 H new ATOM 0 HD2 LYS A 25 6.916 -5.145 3.485 1.00 73.20 H new ATOM 0 HD3 LYS A 25 7.039 -6.157 2.059 1.00 73.20 H new ATOM 0 HE2 LYS A 25 7.629 -4.153 1.101 1.00 54.24 H new ATOM 0 HE3 LYS A 25 5.894 -4.042 0.881 1.00 54.24 H new ATOM 0 HZ1 LYS A 25 5.948 -2.181 2.055 1.00 53.31 H new ATOM 0 HZ2 LYS A 25 6.415 -3.063 3.429 1.00 53.31 H new ATOM 0 HZ3 LYS A 25 7.595 -2.384 2.415 1.00 53.31 H new ATOM 417 N ARG A 26 2.850 -6.381 6.126 1.00 40.42 N ATOM 418 CA ARG A 26 2.804 -7.516 7.040 1.00 61.42 C ATOM 419 C ARG A 26 1.695 -8.486 6.647 1.00 51.12 C ATOM 420 O ARG A 26 1.843 -9.701 6.782 1.00 71.54 O ATOM 421 CB ARG A 26 2.587 -7.031 8.476 1.00 51.41 C ATOM 422 CG ARG A 26 2.733 -8.129 9.517 1.00 43.24 C ATOM 423 CD ARG A 26 2.853 -7.554 10.919 1.00 24.45 C ATOM 424 NE ARG A 26 4.228 -7.189 11.246 1.00 55.31 N ATOM 425 CZ ARG A 26 5.183 -8.078 11.498 1.00 75.44 C ATOM 426 NH1 ARG A 26 4.914 -9.375 11.462 1.00 45.40 N ATOM 427 NH2 ARG A 26 6.412 -7.668 11.788 1.00 10.10 N ATOM 0 H ARG A 26 2.893 -5.471 6.585 1.00 40.42 H new ATOM 0 HA ARG A 26 3.758 -8.039 6.979 1.00 61.42 H new ATOM 0 HB2 ARG A 26 3.301 -6.237 8.695 1.00 51.41 H new ATOM 0 HB3 ARG A 26 1.591 -6.595 8.557 1.00 51.41 H new ATOM 0 HG2 ARG A 26 1.872 -8.795 9.468 1.00 43.24 H new ATOM 0 HG3 ARG A 26 3.614 -8.730 9.292 1.00 43.24 H new ATOM 0 HD2 ARG A 26 2.214 -6.675 11.006 1.00 24.45 H new ATOM 0 HD3 ARG A 26 2.490 -8.284 11.642 1.00 24.45 H new ATOM 0 HE ARG A 26 4.469 -6.198 11.283 1.00 55.31 H new ATOM 0 HH11 ARG A 26 3.971 -9.694 11.240 1.00 45.40 H new ATOM 0 HH12 ARG A 26 5.650 -10.054 11.656 1.00 45.40 H new ATOM 0 HH21 ARG A 26 6.623 -6.671 11.817 1.00 10.10 H new ATOM 0 HH22 ARG A 26 7.145 -8.350 11.981 1.00 10.10 H new