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= -0.0896 X(o=-0.09,f=-0.51) USER MOD Single : A 22 ASN : amide:sc=-1.34e-05 X(o=-1.3e-05,f=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.57 K(o=-1.6,f=-3.6!) 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 2.082 11.779 5.633 1.00 43.35 N ATOM 246 CA LEU A 16 2.655 10.754 6.500 1.00 72.34 C ATOM 247 C LEU A 16 1.807 9.487 6.478 1.00 34.13 C ATOM 248 O LEU A 16 2.328 8.377 6.584 1.00 20.32 O ATOM 249 CB LEU A 16 2.774 11.278 7.932 1.00 74.52 C ATOM 250 CG LEU A 16 3.892 12.291 8.185 1.00 11.02 C ATOM 251 CD1 LEU A 16 3.555 13.169 9.380 1.00 44.02 C ATOM 252 CD2 LEU A 16 5.219 11.578 8.401 1.00 74.24 C ATOM 0 HA LEU A 16 3.649 10.510 6.126 1.00 72.34 H new ATOM 0 HB2 LEU A 16 1.825 11.737 8.210 1.00 74.52 H new ATOM 0 HB3 LEU A 16 2.924 10.428 8.598 1.00 74.52 H new ATOM 0 HG LEU A 16 3.985 12.929 7.306 1.00 11.02 H new ATOM 0 HD11 LEU A 16 4.361 13.884 9.545 1.00 44.02 H new ATOM 0 HD12 LEU A 16 2.627 13.707 9.186 1.00 44.02 H new ATOM 0 HD13 LEU A 16 3.435 12.546 10.267 1.00 44.02 H new ATOM 0 HD21 LEU A 16 6.003 12.314 8.579 1.00 74.24 H new ATOM 0 HD22 LEU A 16 5.140 10.916 9.263 1.00 74.24 H new ATOM 0 HD23 LEU A 16 5.466 10.993 7.515 1.00 74.24 H new ATOM 264 N VAL A 17 0.496 9.660 6.339 1.00 34.44 N ATOM 265 CA VAL A 17 -0.424 8.529 6.300 1.00 73.22 C ATOM 266 C VAL A 17 0.064 7.457 5.333 1.00 30.44 C ATOM 267 O VAL A 17 -0.151 6.265 5.553 1.00 73.01 O ATOM 268 CB VAL A 17 -1.840 8.972 5.886 1.00 24.31 C ATOM 269 CG1 VAL A 17 -2.384 10.004 6.863 1.00 34.31 C ATOM 270 CG2 VAL A 17 -1.832 9.522 4.467 1.00 42.45 C ATOM 0 H VAL A 17 0.047 10.572 6.252 1.00 34.44 H new ATOM 0 HA VAL A 17 -0.461 8.115 7.308 1.00 73.22 H new ATOM 0 HB VAL A 17 -2.496 8.102 5.911 1.00 24.31 H new ATOM 0 HG11 VAL A 17 -3.385 10.305 6.554 1.00 34.31 H new ATOM 0 HG12 VAL A 17 -2.427 9.571 7.863 1.00 34.31 H new ATOM 0 HG13 VAL A 17 -1.730 10.876 6.873 1.00 34.31 H new ATOM 0 HG21 VAL A 17 -2.840 9.830 4.191 1.00 42.45 H new ATOM 0 HG22 VAL A 17 -1.163 10.380 4.413 1.00 42.45 H new ATOM 0 HG23 VAL A 17 -1.487 8.750 3.779 1.00 42.45 H new ATOM 280 N ASN A 18 0.723 7.888 4.263 1.00 33.32 N ATOM 281 CA ASN A 18 1.242 6.964 3.261 1.00 55.41 C ATOM 282 C ASN A 18 2.018 5.827 3.920 1.00 20.54 C ATOM 283 O ASN A 18 2.021 4.698 3.430 1.00 60.12 O ATOM 284 CB ASN A 18 2.143 7.705 2.271 1.00 14.01 C ATOM 285 CG ASN A 18 1.378 8.222 1.068 1.00 13.32 C ATOM 286 OD1 ASN A 18 0.547 7.514 0.496 1.00 44.31 O ATOM 287 ND2 ASN A 18 1.654 9.460 0.678 1.00 20.42 N ATOM 0 H ASN A 18 0.910 8.871 4.067 1.00 33.32 H new ATOM 0 HA ASN A 18 0.395 6.538 2.722 1.00 55.41 H new ATOM 0 HB2 ASN A 18 2.625 8.541 2.778 1.00 14.01 H new ATOM 0 HB3 ASN A 18 2.935 7.036 1.934 1.00 14.01 H new ATOM 0 HD21 ASN A 18 1.170 9.861 -0.125 1.00 20.42 H new ATOM 0 HD22 ASN A 18 2.350 10.010 1.182 1.00 20.42 H new ATOM 294 N GLU A 19 2.676 6.135 5.033 1.00 44.42 N ATOM 295 CA GLU A 19 3.455 5.139 5.759 1.00 2.12 C ATOM 296 C GLU A 19 2.649 3.860 5.965 1.00 12.23 C ATOM 297 O GLU A 19 3.212 2.772 6.091 1.00 55.32 O ATOM 298 CB GLU A 19 3.902 5.696 7.113 1.00 70.40 C ATOM 299 CG GLU A 19 2.871 5.521 8.214 1.00 20.42 C ATOM 300 CD GLU A 19 3.075 6.488 9.364 1.00 3.24 C ATOM 301 OE1 GLU A 19 3.105 7.710 9.114 1.00 63.31 O ATOM 302 OE2 GLU A 19 3.206 6.020 10.515 1.00 62.12 O ATOM 0 H GLU A 19 2.685 7.065 5.451 1.00 44.42 H new ATOM 0 HA GLU A 19 4.336 4.900 5.163 1.00 2.12 H new ATOM 0 HB2 GLU A 19 4.827 5.203 7.412 1.00 70.40 H new ATOM 0 HB3 GLU A 19 4.127 6.757 7.003 1.00 70.40 H new ATOM 0 HG2 GLU A 19 1.873 5.662 7.798 1.00 20.42 H new ATOM 0 HG3 GLU A 19 2.917 4.499 8.591 1.00 20.42 H new ATOM 309 N ILE A 20 1.327 4.000 5.999 1.00 24.20 N ATOM 310 CA ILE A 20 0.444 2.857 6.189 1.00 4.30 C ATOM 311 C ILE A 20 0.838 1.699 5.279 1.00 74.40 C ATOM 312 O ILE A 20 0.830 0.539 5.691 1.00 4.34 O ATOM 313 CB ILE A 20 -1.026 3.231 5.920 1.00 20.32 C ATOM 314 CG1 ILE A 20 -1.937 2.029 6.182 1.00 44.12 C ATOM 315 CG2 ILE A 20 -1.192 3.726 4.491 1.00 51.52 C ATOM 316 CD1 ILE A 20 -2.820 2.196 7.400 1.00 21.52 C ATOM 0 H ILE A 20 0.845 4.893 5.897 1.00 24.20 H new ATOM 0 HA ILE A 20 0.547 2.548 7.229 1.00 4.30 H new ATOM 0 HB ILE A 20 -1.312 4.035 6.599 1.00 20.32 H new ATOM 0 HG12 ILE A 20 -2.566 1.862 5.307 1.00 44.12 H new ATOM 0 HG13 ILE A 20 -1.322 1.138 6.308 1.00 44.12 H new ATOM 0 HG21 ILE A 20 -2.236 3.987 4.315 1.00 51.52 H new ATOM 0 HG22 ILE A 20 -0.567 4.606 4.336 1.00 51.52 H new ATOM 0 HG23 ILE A 20 -0.892 2.941 3.797 1.00 51.52 H new ATOM 0 HD11 ILE A 20 -3.439 1.307 7.526 1.00 21.52 H new ATOM 0 HD12 ILE A 20 -2.198 2.333 8.284 1.00 21.52 H new ATOM 0 HD13 ILE A 20 -3.460 3.068 7.268 1.00 21.52 H new ATOM 328 N LEU A 21 1.184 2.023 4.037 1.00 55.20 N ATOM 329 CA LEU A 21 1.584 1.010 3.066 1.00 33.40 C ATOM 330 C LEU A 21 2.648 0.086 3.650 1.00 40.22 C ATOM 331 O LEU A 21 2.574 -1.133 3.503 1.00 13.30 O ATOM 332 CB LEU A 21 2.112 1.676 1.794 1.00 11.20 C ATOM 333 CG LEU A 21 3.351 2.555 1.961 1.00 63.23 C ATOM 334 CD1 LEU A 21 4.616 1.754 1.697 1.00 12.35 C ATOM 335 CD2 LEU A 21 3.278 3.761 1.036 1.00 61.44 C ATOM 0 H LEU A 21 1.196 2.978 3.679 1.00 55.20 H new ATOM 0 HA LEU A 21 0.707 0.412 2.819 1.00 33.40 H new ATOM 0 HB2 LEU A 21 2.340 0.896 1.067 1.00 11.20 H new ATOM 0 HB3 LEU A 21 1.314 2.285 1.369 1.00 11.20 H new ATOM 0 HG LEU A 21 3.382 2.913 2.990 1.00 63.23 H new ATOM 0 HD11 LEU A 21 5.487 2.398 1.821 1.00 12.35 H new ATOM 0 HD12 LEU A 21 4.675 0.924 2.401 1.00 12.35 H new ATOM 0 HD13 LEU A 21 4.594 1.365 0.679 1.00 12.35 H new ATOM 0 HD21 LEU A 21 4.168 4.376 1.168 1.00 61.44 H new ATOM 0 HD22 LEU A 21 3.221 3.423 0.001 1.00 61.44 H new ATOM 0 HD23 LEU A 21 2.392 4.350 1.275 1.00 61.44 H new ATOM 347 N ASN A 22 3.637 0.676 4.314 1.00 62.12 N ATOM 348 CA ASN A 22 4.716 -0.094 4.921 1.00 43.53 C ATOM 349 C ASN A 22 4.159 -1.216 5.793 1.00 33.21 C ATOM 350 O ASN A 22 4.334 -2.397 5.490 1.00 63.02 O ATOM 351 CB ASN A 22 5.615 0.819 5.758 1.00 51.43 C ATOM 352 CG ASN A 22 7.029 0.890 5.218 1.00 4.15 C ATOM 353 OD1 ASN A 22 7.747 -0.111 5.196 1.00 71.42 O ATOM 354 ND2 ASN A 22 7.438 2.076 4.782 1.00 14.44 N ATOM 0 H ASN A 22 3.713 1.685 4.445 1.00 62.12 H new ATOM 0 HA ASN A 22 5.307 -0.539 4.120 1.00 43.53 H new ATOM 0 HB2 ASN A 22 5.188 1.821 5.783 1.00 51.43 H new ATOM 0 HB3 ASN A 22 5.639 0.457 6.786 1.00 51.43 H new ATOM 0 HD21 ASN A 22 8.381 2.185 4.410 1.00 14.44 H new ATOM 0 HD22 ASN A 22 6.809 2.878 4.819 1.00 14.44 H new ATOM 361 N HIS A 23 3.488 -0.839 6.876 1.00 44.14 N ATOM 362 CA HIS A 23 2.904 -1.813 7.792 1.00 72.40 C ATOM 363 C HIS A 23 2.040 -2.818 7.036 1.00 42.01 C ATOM 364 O HIS A 23 2.054 -4.012 7.337 1.00 54.03 O ATOM 365 CB HIS A 23 2.068 -1.105 8.858 1.00 22.41 C ATOM 366 CG HIS A 23 0.592 -1.290 8.683 1.00 61.51 C ATOM 367 ND1 HIS A 23 -0.205 -0.388 8.009 1.00 32.34 N ATOM 368 CD2 HIS A 23 -0.232 -2.280 9.098 1.00 35.43 C ATOM 369 CE1 HIS A 23 -1.454 -0.816 8.018 1.00 50.45 C ATOM 370 NE2 HIS A 23 -1.498 -1.963 8.671 1.00 24.31 N ATOM 0 H HIS A 23 3.335 0.134 7.141 1.00 44.14 H new ATOM 0 HA HIS A 23 3.717 -2.352 8.278 1.00 72.40 H new ATOM 0 HB2 HIS A 23 2.358 -1.476 9.841 1.00 22.41 H new ATOM 0 HB3 HIS A 23 2.297 -0.039 8.839 1.00 22.41 H new ATOM 0 HD1 HIS A 23 0.120 0.475 7.572 1.00 32.34 H new ATOM 0 HD2 HIS A 23 0.053 -3.157 9.661 1.00 35.43 H new ATOM 0 HE1 HIS A 23 -2.297 -0.313 7.568 1.00 50.45 H new ATOM 378 N MET A 24 1.289 -2.328 6.056 1.00 64.43 N ATOM 379 CA MET A 24 0.420 -3.184 5.257 1.00 1.32 C ATOM 380 C MET A 24 1.188 -4.387 4.719 1.00 12.21 C ATOM 381 O MET A 24 0.622 -5.465 4.530 1.00 71.24 O ATOM 382 CB MET A 24 -0.188 -2.392 4.099 1.00 64.43 C ATOM 383 CG MET A 24 -1.698 -2.245 4.189 1.00 41.52 C ATOM 384 SD MET A 24 -2.574 -3.382 3.098 1.00 35.35 S ATOM 385 CE MET A 24 -4.273 -3.043 3.547 1.00 2.52 C ATOM 0 H MET A 24 1.264 -1.342 5.796 1.00 64.43 H new ATOM 0 HA MET A 24 -0.383 -3.546 5.900 1.00 1.32 H new ATOM 0 HB2 MET A 24 0.264 -1.401 4.071 1.00 64.43 H new ATOM 0 HB3 MET A 24 0.065 -2.885 3.160 1.00 64.43 H new ATOM 0 HG2 MET A 24 -2.015 -2.418 5.217 1.00 41.52 H new ATOM 0 HG3 MET A 24 -1.975 -1.221 3.938 1.00 41.52 H new ATOM 0 HE1 MET A 24 -4.938 -3.672 2.955 1.00 2.52 H new ATOM 0 HE2 MET A 24 -4.419 -3.256 4.606 1.00 2.52 H new ATOM 0 HE3 MET A 24 -4.498 -1.994 3.354 1.00 2.52 H new ATOM 395 N LYS A 25 2.480 -4.198 4.474 1.00 74.25 N ATOM 396 CA LYS A 25 3.326 -5.267 3.957 1.00 70.15 C ATOM 397 C LYS A 25 3.129 -6.550 4.757 1.00 14.20 C ATOM 398 O LYS A 25 2.942 -7.625 4.187 1.00 54.23 O ATOM 399 CB LYS A 25 4.797 -4.847 4.002 1.00 75.31 C ATOM 400 CG LYS A 25 5.742 -5.877 3.406 1.00 55.33 C ATOM 401 CD LYS A 25 5.984 -5.623 1.927 1.00 2.31 C ATOM 402 CE LYS A 25 7.157 -6.438 1.408 1.00 14.24 C ATOM 403 NZ LYS A 25 7.359 -6.249 -0.056 1.00 31.11 N ATOM 0 H LYS A 25 2.965 -3.313 4.625 1.00 74.25 H new ATOM 0 HA LYS A 25 3.039 -5.456 2.923 1.00 70.15 H new ATOM 0 HB2 LYS A 25 4.914 -3.905 3.465 1.00 75.31 H new ATOM 0 HB3 LYS A 25 5.082 -4.661 5.038 1.00 75.31 H new ATOM 0 HG2 LYS A 25 6.692 -5.853 3.940 1.00 55.33 H new ATOM 0 HG3 LYS A 25 5.326 -6.875 3.541 1.00 55.33 H new ATOM 0 HD2 LYS A 25 5.086 -5.874 1.362 1.00 2.31 H new ATOM 0 HD3 LYS A 25 6.176 -4.562 1.765 1.00 2.31 H new ATOM 0 HE2 LYS A 25 8.064 -6.149 1.940 1.00 14.24 H new ATOM 0 HE3 LYS A 25 6.987 -7.494 1.618 1.00 14.24 H new ATOM 0 HZ1 LYS A 25 8.168 -6.821 -0.372 1.00 31.11 H new ATOM 0 HZ2 LYS A 25 6.503 -6.548 -0.566 1.00 31.11 H new ATOM 0 HZ3 LYS A 25 7.547 -5.245 -0.254 1.00 31.11 H new ATOM 417 N ARG A 26 3.170 -6.431 6.079 1.00 23.43 N ATOM 418 CA ARG A 26 2.996 -7.582 6.957 1.00 52.14 C ATOM 419 C ARG A 26 1.775 -8.399 6.544 1.00 4.05 C ATOM 420 O ARG A 26 1.878 -9.597 6.282 1.00 12.41 O ATOM 421 CB ARG A 26 2.852 -7.126 8.409 1.00 41.32 C ATOM 422 CG ARG A 26 4.134 -6.567 9.003 1.00 1.42 C ATOM 423 CD ARG A 26 4.150 -6.699 10.518 1.00 31.44 C ATOM 424 NE ARG A 26 3.041 -5.983 11.142 1.00 11.12 N ATOM 425 CZ ARG A 26 3.023 -4.667 11.320 1.00 41.21 C ATOM 426 NH1 ARG A 26 4.049 -3.927 10.923 1.00 10.32 N ATOM 427 NH2 ARG A 26 1.977 -4.089 11.896 1.00 24.02 N ATOM 0 H ARG A 26 3.322 -5.548 6.567 1.00 23.43 H new ATOM 0 HA ARG A 26 3.881 -8.213 6.869 1.00 52.14 H new ATOM 0 HB2 ARG A 26 2.073 -6.365 8.466 1.00 41.32 H new ATOM 0 HB3 ARG A 26 2.519 -7.969 9.014 1.00 41.32 H new ATOM 0 HG2 ARG A 26 4.991 -7.093 8.582 1.00 1.42 H new ATOM 0 HG3 ARG A 26 4.237 -5.518 8.727 1.00 1.42 H new ATOM 0 HD2 ARG A 26 4.100 -7.753 10.790 1.00 31.44 H new ATOM 0 HD3 ARG A 26 5.093 -6.314 10.905 1.00 31.44 H new ATOM 0 HE ARG A 26 2.236 -6.523 11.459 1.00 11.12 H new ATOM 0 HH11 ARG A 26 4.855 -4.368 10.480 1.00 10.32 H new ATOM 0 HH12 ARG A 26 4.033 -2.916 11.061 1.00 10.32 H new ATOM 0 HH21 ARG A 26 1.186 -4.655 12.202 1.00 24.02 H new ATOM 0 HH22 ARG A 26 1.964 -3.078 12.032 1.00 24.02 H new