USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 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= -0.0232 X(o=-0.023,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.52 K(o=-1.5,f=-3.9!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 245 N LEU A 16 2.441 11.419 5.801 1.00 74.40 N ATOM 246 CA LEU A 16 2.708 10.545 6.938 1.00 62.42 C ATOM 247 C LEU A 16 1.748 9.360 6.952 1.00 20.45 C ATOM 248 O LEU A 16 2.171 8.204 6.960 1.00 50.32 O ATOM 249 CB LEU A 16 2.587 11.328 8.248 1.00 5.43 C ATOM 250 CG LEU A 16 3.885 11.925 8.794 1.00 2.14 C ATOM 251 CD1 LEU A 16 4.903 10.828 9.065 1.00 42.41 C ATOM 252 CD2 LEU A 16 4.451 12.952 7.823 1.00 73.41 C ATOM 0 HA LEU A 16 3.725 10.165 6.841 1.00 62.42 H new ATOM 0 HB2 LEU A 16 1.872 12.137 8.100 1.00 5.43 H new ATOM 0 HB3 LEU A 16 2.167 10.667 9.006 1.00 5.43 H new ATOM 0 HG LEU A 16 3.663 12.429 9.735 1.00 2.14 H new ATOM 0 HD11 LEU A 16 5.820 11.271 9.453 1.00 42.41 H new ATOM 0 HD12 LEU A 16 4.499 10.130 9.798 1.00 42.41 H new ATOM 0 HD13 LEU A 16 5.120 10.296 8.139 1.00 42.41 H new ATOM 0 HD21 LEU A 16 5.374 13.366 8.228 1.00 73.41 H new ATOM 0 HD22 LEU A 16 4.658 12.473 6.866 1.00 73.41 H new ATOM 0 HD23 LEU A 16 3.727 13.754 7.678 1.00 73.41 H new ATOM 264 N VAL A 17 0.451 9.655 6.952 1.00 52.12 N ATOM 265 CA VAL A 17 -0.570 8.614 6.961 1.00 41.41 C ATOM 266 C VAL A 17 -0.285 7.556 5.901 1.00 2.32 C ATOM 267 O VAL A 17 -0.407 6.359 6.155 1.00 33.52 O ATOM 268 CB VAL A 17 -1.973 9.202 6.720 1.00 34.12 C ATOM 269 CG1 VAL A 17 -3.011 8.093 6.646 1.00 51.20 C ATOM 270 CG2 VAL A 17 -2.325 10.201 7.811 1.00 65.15 C ATOM 0 H VAL A 17 0.083 10.606 6.946 1.00 52.12 H new ATOM 0 HA VAL A 17 -0.543 8.152 7.948 1.00 41.41 H new ATOM 0 HB VAL A 17 -1.969 9.727 5.765 1.00 34.12 H new ATOM 0 HG11 VAL A 17 -3.996 8.527 6.475 1.00 51.20 H new ATOM 0 HG12 VAL A 17 -2.765 7.418 5.826 1.00 51.20 H new ATOM 0 HG13 VAL A 17 -3.017 7.537 7.584 1.00 51.20 H new ATOM 0 HG21 VAL A 17 -3.319 10.607 7.626 1.00 65.15 H new ATOM 0 HG22 VAL A 17 -2.312 9.702 8.780 1.00 65.15 H new ATOM 0 HG23 VAL A 17 -1.596 11.012 7.811 1.00 65.15 H new ATOM 280 N ASN A 18 0.096 8.007 4.710 1.00 22.21 N ATOM 281 CA ASN A 18 0.398 7.099 3.609 1.00 53.51 C ATOM 282 C ASN A 18 1.340 5.988 4.064 1.00 31.31 C ATOM 283 O ASN A 18 1.249 4.854 3.595 1.00 2.41 O ATOM 284 CB ASN A 18 1.024 7.868 2.443 1.00 52.20 C ATOM 285 CG ASN A 18 0.302 7.619 1.133 1.00 12.11 C ATOM 286 OD1 ASN A 18 0.875 7.075 0.190 1.00 44.42 O ATOM 287 ND2 ASN A 18 -0.963 8.017 1.070 1.00 11.10 N ATOM 0 H ASN A 18 0.203 8.996 4.483 1.00 22.21 H new ATOM 0 HA ASN A 18 -0.536 6.646 3.277 1.00 53.51 H new ATOM 0 HB2 ASN A 18 1.010 8.935 2.666 1.00 52.20 H new ATOM 0 HB3 ASN A 18 2.070 7.578 2.339 1.00 52.20 H new ATOM 0 HD21 ASN A 18 -1.500 7.876 0.214 1.00 11.10 H new ATOM 0 HD22 ASN A 18 -1.398 8.464 1.877 1.00 11.10 H new ATOM 294 N GLU A 19 2.243 6.323 4.981 1.00 63.52 N ATOM 295 CA GLU A 19 3.201 5.354 5.499 1.00 31.45 C ATOM 296 C GLU A 19 2.501 4.058 5.899 1.00 52.13 C ATOM 297 O GLU A 19 3.104 2.985 5.886 1.00 21.22 O ATOM 298 CB GLU A 19 3.949 5.935 6.700 1.00 14.12 C ATOM 299 CG GLU A 19 3.231 5.727 8.023 1.00 64.25 C ATOM 300 CD GLU A 19 3.695 6.695 9.095 1.00 33.44 C ATOM 301 OE1 GLU A 19 4.901 6.692 9.417 1.00 3.23 O ATOM 302 OE2 GLU A 19 2.849 7.455 9.613 1.00 34.55 O ATOM 0 H GLU A 19 2.331 7.258 5.380 1.00 63.52 H new ATOM 0 HA GLU A 19 3.917 5.131 4.708 1.00 31.45 H new ATOM 0 HB2 GLU A 19 4.937 5.479 6.757 1.00 14.12 H new ATOM 0 HB3 GLU A 19 4.099 7.003 6.542 1.00 14.12 H new ATOM 0 HG2 GLU A 19 2.158 5.844 7.872 1.00 64.25 H new ATOM 0 HG3 GLU A 19 3.395 4.705 8.365 1.00 64.25 H new ATOM 309 N ILE A 20 1.225 4.167 6.256 1.00 52.43 N ATOM 310 CA ILE A 20 0.444 3.005 6.660 1.00 63.24 C ATOM 311 C ILE A 20 0.634 1.848 5.685 1.00 75.43 C ATOM 312 O ILE A 20 0.751 0.692 6.093 1.00 51.31 O ATOM 313 CB ILE A 20 -1.057 3.341 6.754 1.00 44.41 C ATOM 314 CG1 ILE A 20 -1.846 2.123 7.238 1.00 40.45 C ATOM 315 CG2 ILE A 20 -1.578 3.815 5.406 1.00 62.02 C ATOM 316 CD1 ILE A 20 -2.406 2.282 8.634 1.00 63.41 C ATOM 0 H ILE A 20 0.711 5.048 6.273 1.00 52.43 H new ATOM 0 HA ILE A 20 0.805 2.709 7.645 1.00 63.24 H new ATOM 0 HB ILE A 20 -1.190 4.146 7.477 1.00 44.41 H new ATOM 0 HG12 ILE A 20 -2.666 1.933 6.546 1.00 40.45 H new ATOM 0 HG13 ILE A 20 -1.198 1.247 7.213 1.00 40.45 H new ATOM 0 HG21 ILE A 20 -2.640 4.049 5.488 1.00 62.02 H new ATOM 0 HG22 ILE A 20 -1.033 4.707 5.099 1.00 62.02 H new ATOM 0 HG23 ILE A 20 -1.436 3.029 4.664 1.00 62.02 H new ATOM 0 HD11 ILE A 20 -2.953 1.381 8.911 1.00 63.41 H new ATOM 0 HD12 ILE A 20 -1.589 2.442 9.338 1.00 63.41 H new ATOM 0 HD13 ILE A 20 -3.080 3.138 8.660 1.00 63.41 H new ATOM 328 N LEU A 21 0.666 2.167 4.396 1.00 53.05 N ATOM 329 CA LEU A 21 0.844 1.155 3.362 1.00 12.43 C ATOM 330 C LEU A 21 2.037 0.257 3.678 1.00 62.34 C ATOM 331 O LEU A 21 1.956 -0.964 3.561 1.00 74.45 O ATOM 332 CB LEU A 21 1.040 1.819 1.998 1.00 61.31 C ATOM 333 CG LEU A 21 2.258 2.733 1.864 1.00 74.44 C ATOM 334 CD1 LEU A 21 3.446 1.961 1.311 1.00 25.21 C ATOM 335 CD2 LEU A 21 1.935 3.926 0.978 1.00 64.13 C ATOM 0 H LEU A 21 0.571 3.119 4.042 1.00 53.05 H new ATOM 0 HA LEU A 21 -0.055 0.539 3.334 1.00 12.43 H new ATOM 0 HB2 LEU A 21 1.114 1.036 1.243 1.00 61.31 H new ATOM 0 HB3 LEU A 21 0.147 2.401 1.768 1.00 61.31 H new ATOM 0 HG LEU A 21 2.521 3.103 2.855 1.00 74.44 H new ATOM 0 HD11 LEU A 21 4.304 2.628 1.222 1.00 25.21 H new ATOM 0 HD12 LEU A 21 3.692 1.140 1.985 1.00 25.21 H new ATOM 0 HD13 LEU A 21 3.195 1.561 0.329 1.00 25.21 H new ATOM 0 HD21 LEU A 21 2.814 4.565 0.894 1.00 64.13 H new ATOM 0 HD22 LEU A 21 1.645 3.576 -0.013 1.00 64.13 H new ATOM 0 HD23 LEU A 21 1.114 4.493 1.417 1.00 64.13 H new ATOM 347 N ASN A 22 3.144 0.873 4.081 1.00 43.24 N ATOM 348 CA ASN A 22 4.353 0.131 4.416 1.00 12.14 C ATOM 349 C ASN A 22 4.046 -0.990 5.404 1.00 12.41 C ATOM 350 O ASN A 22 4.164 -2.172 5.076 1.00 50.21 O ATOM 351 CB ASN A 22 5.408 1.070 5.005 1.00 21.32 C ATOM 352 CG ASN A 22 6.644 1.171 4.133 1.00 3.35 C ATOM 353 OD1 ASN A 22 7.367 0.192 3.946 1.00 44.40 O ATOM 354 ND2 ASN A 22 6.892 2.358 3.593 1.00 64.12 N ATOM 0 H ASN A 22 3.228 1.884 4.183 1.00 43.24 H new ATOM 0 HA ASN A 22 4.743 -0.312 3.499 1.00 12.14 H new ATOM 0 HB2 ASN A 22 4.976 2.062 5.134 1.00 21.32 H new ATOM 0 HB3 ASN A 22 5.694 0.716 5.995 1.00 21.32 H new ATOM 0 HD21 ASN A 22 7.709 2.486 2.996 1.00 64.12 H new ATOM 0 HD22 ASN A 22 6.266 3.142 3.775 1.00 64.12 H new ATOM 361 N HIS A 23 3.652 -0.613 6.617 1.00 3.53 N ATOM 362 CA HIS A 23 3.328 -1.586 7.653 1.00 32.54 C ATOM 363 C HIS A 23 2.328 -2.617 7.136 1.00 41.44 C ATOM 364 O HIS A 23 2.423 -3.802 7.454 1.00 50.13 O ATOM 365 CB HIS A 23 2.760 -0.881 8.884 1.00 70.32 C ATOM 366 CG HIS A 23 1.291 -1.101 9.076 1.00 72.50 C ATOM 367 ND1 HIS A 23 0.331 -0.238 8.592 1.00 41.14 N ATOM 368 CD2 HIS A 23 0.619 -2.095 9.704 1.00 3.33 C ATOM 369 CE1 HIS A 23 -0.868 -0.689 8.914 1.00 33.21 C ATOM 370 NE2 HIS A 23 -0.721 -1.816 9.589 1.00 21.04 N ATOM 0 H HIS A 23 3.550 0.360 6.906 1.00 3.53 H new ATOM 0 HA HIS A 23 4.246 -2.103 7.931 1.00 32.54 H new ATOM 0 HB2 HIS A 23 3.290 -1.231 9.770 1.00 70.32 H new ATOM 0 HB3 HIS A 23 2.951 0.189 8.800 1.00 70.32 H new ATOM 0 HD1 HIS A 23 0.518 0.616 8.067 1.00 41.14 H new ATOM 0 HD2 HIS A 23 1.055 -2.948 10.202 1.00 3.33 H new ATOM 0 HE1 HIS A 23 -1.808 -0.217 8.668 1.00 33.21 H new ATOM 378 N MET A 24 1.370 -2.157 6.339 1.00 24.12 N ATOM 379 CA MET A 24 0.353 -3.038 5.777 1.00 12.42 C ATOM 380 C MET A 24 0.995 -4.251 5.110 1.00 32.23 C ATOM 381 O MET A 24 0.401 -5.329 5.054 1.00 53.24 O ATOM 382 CB MET A 24 -0.508 -2.281 4.766 1.00 11.25 C ATOM 383 CG MET A 24 -1.961 -2.141 5.189 1.00 74.11 C ATOM 384 SD MET A 24 -3.049 -3.297 4.335 1.00 72.11 S ATOM 385 CE MET A 24 -4.168 -3.751 5.659 1.00 11.32 C ATOM 0 H MET A 24 1.276 -1.178 6.067 1.00 24.12 H new ATOM 0 HA MET A 24 -0.281 -3.386 6.592 1.00 12.42 H new ATOM 0 HB2 MET A 24 -0.085 -1.288 4.613 1.00 11.25 H new ATOM 0 HB3 MET A 24 -0.466 -2.797 3.807 1.00 11.25 H new ATOM 0 HG2 MET A 24 -2.039 -2.302 6.264 1.00 74.11 H new ATOM 0 HG3 MET A 24 -2.295 -1.122 4.994 1.00 74.11 H new ATOM 0 HE1 MET A 24 -4.903 -4.464 5.286 1.00 11.32 H new ATOM 0 HE2 MET A 24 -3.603 -4.205 6.473 1.00 11.32 H new ATOM 0 HE3 MET A 24 -4.679 -2.861 6.025 1.00 11.32 H new ATOM 395 N LYS A 25 2.210 -4.069 4.604 1.00 61.32 N ATOM 396 CA LYS A 25 2.932 -5.147 3.940 1.00 13.04 C ATOM 397 C LYS A 25 2.908 -6.418 4.783 1.00 72.30 C ATOM 398 O LYS A 25 2.905 -7.529 4.251 1.00 4.21 O ATOM 399 CB LYS A 25 4.379 -4.729 3.671 1.00 14.22 C ATOM 400 CG LYS A 25 5.277 -4.823 4.892 1.00 74.53 C ATOM 401 CD LYS A 25 6.623 -4.163 4.648 1.00 44.05 C ATOM 402 CE LYS A 25 7.639 -4.558 5.708 1.00 61.42 C ATOM 403 NZ LYS A 25 8.748 -3.568 5.810 1.00 63.53 N ATOM 0 H LYS A 25 2.716 -3.184 4.641 1.00 61.32 H new ATOM 0 HA LYS A 25 2.436 -5.352 2.991 1.00 13.04 H new ATOM 0 HB2 LYS A 25 4.789 -5.357 2.880 1.00 14.22 H new ATOM 0 HB3 LYS A 25 4.389 -3.704 3.301 1.00 14.22 H new ATOM 0 HG2 LYS A 25 4.787 -4.348 5.742 1.00 74.53 H new ATOM 0 HG3 LYS A 25 5.427 -5.870 5.154 1.00 74.53 H new ATOM 0 HD2 LYS A 25 6.995 -4.446 3.663 1.00 44.05 H new ATOM 0 HD3 LYS A 25 6.503 -3.080 4.644 1.00 44.05 H new ATOM 0 HE2 LYS A 25 7.141 -4.646 6.674 1.00 61.42 H new ATOM 0 HE3 LYS A 25 8.049 -5.540 5.470 1.00 61.42 H new ATOM 0 HZ1 LYS A 25 9.419 -3.873 6.543 1.00 63.53 H new ATOM 0 HZ2 LYS A 25 9.240 -3.502 4.896 1.00 63.53 H new ATOM 0 HZ3 LYS A 25 8.360 -2.637 6.062 1.00 63.53 H new ATOM 417 N ARG A 26 2.888 -6.248 6.101 1.00 31.50 N ATOM 418 CA ARG A 26 2.863 -7.382 7.018 1.00 51.01 C ATOM 419 C ARG A 26 1.772 -8.374 6.626 1.00 3.00 C ATOM 420 O ARG A 26 1.912 -9.579 6.832 1.00 62.12 O ATOM 421 CB ARG A 26 2.637 -6.900 8.453 1.00 42.23 C ATOM 422 CG ARG A 26 3.051 -7.914 9.507 1.00 22.01 C ATOM 423 CD ARG A 26 1.870 -8.756 9.963 1.00 31.35 C ATOM 424 NE ARG A 26 2.026 -9.219 11.339 1.00 60.05 N ATOM 425 CZ ARG A 26 1.260 -10.153 11.893 1.00 3.23 C ATOM 426 NH1 ARG A 26 0.290 -10.720 11.189 1.00 14.13 N ATOM 427 NH2 ARG A 26 1.465 -10.521 13.150 1.00 70.43 N ATOM 0 H ARG A 26 2.889 -5.336 6.558 1.00 31.50 H new ATOM 0 HA ARG A 26 3.827 -7.886 6.959 1.00 51.01 H new ATOM 0 HB2 ARG A 26 3.195 -5.977 8.610 1.00 42.23 H new ATOM 0 HB3 ARG A 26 1.582 -6.661 8.585 1.00 42.23 H new ATOM 0 HG2 ARG A 26 3.828 -8.563 9.104 1.00 22.01 H new ATOM 0 HG3 ARG A 26 3.482 -7.395 10.363 1.00 22.01 H new ATOM 0 HD2 ARG A 26 0.954 -8.171 9.879 1.00 31.35 H new ATOM 0 HD3 ARG A 26 1.761 -9.616 9.302 1.00 31.35 H new ATOM 0 HE ARG A 26 2.764 -8.802 11.907 1.00 60.05 H new ATOM 0 HH11 ARG A 26 0.131 -10.439 10.221 1.00 14.13 H new ATOM 0 HH12 ARG A 26 -0.297 -11.437 11.615 1.00 14.13 H new ATOM 0 HH21 ARG A 26 2.211 -10.087 13.693 1.00 70.43 H new ATOM 0 HH22 ARG A 26 0.876 -11.238 13.574 1.00 70.43 H new