USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 89 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 14 HIS : no HD1:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.0602 K(o=-0.06,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 11 11.474 -0.633 2.119 1.00 49.71 N ATOM 150 CA PRO A 11 11.706 -1.017 3.506 1.00 50.02 C ATOM 151 C PRO A 11 13.173 -0.853 3.885 1.00 50.51 C ATOM 152 O PRO A 11 13.505 -0.680 5.057 1.00 49.49 O ATOM 153 CB PRO A 11 11.252 -2.484 3.572 1.00 49.82 C ATOM 154 CG PRO A 11 11.359 -2.987 2.158 1.00 49.82 C ATOM 155 CD PRO A 11 10.994 -1.758 1.305 1.00 50.00 C ATOM 0 HA PRO A 11 11.161 -0.392 4.213 1.00 50.02 H new ATOM 0 HB2 PRO A 11 11.883 -3.063 4.246 1.00 49.82 H new ATOM 0 HB3 PRO A 11 10.231 -2.565 3.944 1.00 49.82 H new ATOM 0 HG2 PRO A 11 12.364 -3.345 1.935 1.00 49.82 H new ATOM 0 HG3 PRO A 11 10.677 -3.818 1.976 1.00 49.82 H new ATOM 0 HD2 PRO A 11 11.480 -1.786 0.330 1.00 50.00 H new ATOM 0 HD3 PRO A 11 9.921 -1.696 1.125 1.00 50.00 H new ATOM 163 N VAL A 12 14.046 -0.908 2.886 1.00 49.53 N ATOM 164 CA VAL A 12 15.462 -0.621 3.088 1.00 50.07 C ATOM 165 C VAL A 12 15.683 0.847 3.428 1.00 50.51 C ATOM 166 O VAL A 12 16.495 1.177 4.293 1.00 49.49 O ATOM 167 CB VAL A 12 16.294 -0.982 1.844 1.00 49.91 C ATOM 168 CG1 VAL A 12 17.730 -0.504 2.008 1.00 49.73 C ATOM 169 CG2 VAL A 12 16.258 -2.481 1.593 1.00 49.73 C ATOM 0 H VAL A 12 13.798 -1.149 1.926 1.00 49.53 H new ATOM 0 HA VAL A 12 15.792 -1.237 3.925 1.00 50.07 H new ATOM 0 HB VAL A 12 15.858 -0.479 0.981 1.00 49.91 H new ATOM 0 HG11 VAL A 12 18.305 -0.767 1.120 1.00 49.73 H new ATOM 0 HG12 VAL A 12 17.741 0.578 2.140 1.00 49.73 H new ATOM 0 HG13 VAL A 12 18.174 -0.980 2.882 1.00 49.73 H new ATOM 0 HG21 VAL A 12 16.852 -2.716 0.710 1.00 49.73 H new ATOM 0 HG22 VAL A 12 16.669 -3.004 2.456 1.00 49.73 H new ATOM 0 HG23 VAL A 12 15.228 -2.798 1.433 1.00 49.73 H new ATOM 179 N VAL A 13 14.957 1.724 2.744 1.00 49.53 N ATOM 180 CA VAL A 13 14.978 3.147 3.059 1.00 50.07 C ATOM 181 C VAL A 13 14.427 3.412 4.453 1.00 50.51 C ATOM 182 O VAL A 13 14.962 4.233 5.199 1.00 49.49 O ATOM 183 CB VAL A 13 14.169 3.964 2.034 1.00 49.91 C ATOM 184 CG1 VAL A 13 14.035 5.409 2.492 1.00 49.73 C ATOM 185 CG2 VAL A 13 14.827 3.901 0.664 1.00 49.73 C ATOM 0 H VAL A 13 14.346 1.474 1.967 1.00 49.53 H new ATOM 0 HA VAL A 13 16.021 3.461 3.019 1.00 50.07 H new ATOM 0 HB VAL A 13 13.172 3.531 1.959 1.00 49.91 H new ATOM 0 HG11 VAL A 13 13.461 5.972 1.756 1.00 49.73 H new ATOM 0 HG12 VAL A 13 13.522 5.440 3.453 1.00 49.73 H new ATOM 0 HG13 VAL A 13 15.026 5.851 2.595 1.00 49.73 H new ATOM 0 HG21 VAL A 13 14.242 4.484 -0.048 1.00 49.73 H new ATOM 0 HG22 VAL A 13 15.836 4.310 0.726 1.00 49.73 H new ATOM 0 HG23 VAL A 13 14.876 2.864 0.331 1.00 49.73 H new ATOM 195 N HIS A 14 13.353 2.711 4.802 1.00 49.53 N ATOM 196 CA HIS A 14 12.748 2.844 6.122 1.00 50.07 C ATOM 197 C HIS A 14 13.686 2.341 7.212 1.00 50.51 C ATOM 198 O HIS A 14 13.739 2.903 8.306 1.00 49.49 O ATOM 199 CB HIS A 14 11.417 2.087 6.186 1.00 49.92 C ATOM 200 CG HIS A 14 10.329 2.713 5.373 1.00 50.22 C ATOM 201 ND1 HIS A 14 9.948 4.030 5.527 1.00 49.30 N ATOM 202 CD2 HIS A 14 9.538 2.205 4.398 1.00 49.95 C ATOM 203 CE1 HIS A 14 8.970 4.304 4.681 1.00 50.25 C ATOM 204 NE2 HIS A 14 8.703 3.214 3.986 1.00 49.64 N ATOM 0 H HIS A 14 12.884 2.045 4.189 1.00 49.53 H new ATOM 0 HA HIS A 14 12.560 3.904 6.293 1.00 50.07 H new ATOM 0 HB2 HIS A 14 11.574 1.065 5.841 1.00 49.92 H new ATOM 0 HB3 HIS A 14 11.093 2.027 7.225 1.00 49.92 H new ATOM 0 HD2 HIS A 14 9.560 1.195 4.016 1.00 49.95 H new ATOM 0 HE1 HIS A 14 8.474 5.258 4.576 1.00 50.25 H new ATOM 0 HE2 HIS A 14 7.991 3.134 3.260 1.00 49.64 H new ATOM 212 N PHE A 15 14.425 1.280 6.906 1.00 49.53 N ATOM 213 CA PHE A 15 15.421 0.749 7.829 1.00 50.07 C ATOM 214 C PHE A 15 16.432 1.818 8.223 1.00 50.51 C ATOM 215 O PHE A 15 16.696 2.029 9.406 1.00 49.49 O ATOM 216 CB PHE A 15 16.138 -0.451 7.207 1.00 49.82 C ATOM 217 CG PHE A 15 17.250 -0.999 8.056 1.00 50.00 C ATOM 218 CD1 PHE A 15 16.973 -1.754 9.185 1.00 49.88 C ATOM 219 CD2 PHE A 15 18.576 -0.757 7.728 1.00 49.88 C ATOM 220 CE1 PHE A 15 17.995 -2.258 9.967 1.00 49.88 C ATOM 221 CE2 PHE A 15 19.600 -1.261 8.507 1.00 49.88 C ATOM 222 CZ PHE A 15 19.309 -2.012 9.627 1.00 49.88 C ATOM 0 H PHE A 15 14.353 0.771 6.025 1.00 49.53 H new ATOM 0 HA PHE A 15 14.902 0.424 8.731 1.00 50.07 H new ATOM 0 HB2 PHE A 15 15.411 -1.242 7.023 1.00 49.82 H new ATOM 0 HB3 PHE A 15 16.543 -0.158 6.238 1.00 49.82 H new ATOM 0 HD1 PHE A 15 15.946 -1.951 9.457 1.00 49.88 H new ATOM 0 HD2 PHE A 15 18.811 -0.168 6.854 1.00 49.88 H new ATOM 0 HE1 PHE A 15 17.765 -2.844 10.844 1.00 49.88 H new ATOM 0 HE2 PHE A 15 20.628 -1.067 8.239 1.00 49.88 H new ATOM 0 HZ PHE A 15 20.109 -2.407 10.236 1.00 49.88 H new ATOM 232 N PHE A 16 16.995 2.489 7.224 1.00 49.53 N ATOM 233 CA PHE A 16 17.909 3.599 7.466 1.00 50.07 C ATOM 234 C PHE A 16 17.248 4.685 8.304 1.00 50.51 C ATOM 235 O PHE A 16 17.818 5.159 9.287 1.00 49.49 O ATOM 236 CB PHE A 16 18.404 4.183 6.142 1.00 49.82 C ATOM 237 CG PHE A 16 19.276 5.396 6.302 1.00 50.00 C ATOM 238 CD1 PHE A 16 20.617 5.265 6.630 1.00 49.88 C ATOM 239 CD2 PHE A 16 18.756 6.670 6.127 1.00 49.88 C ATOM 240 CE1 PHE A 16 21.419 6.381 6.778 1.00 49.88 C ATOM 241 CE2 PHE A 16 19.556 7.786 6.272 1.00 49.88 C ATOM 242 CZ PHE A 16 20.889 7.640 6.599 1.00 49.88 C ATOM 0 H PHE A 16 16.834 2.283 6.238 1.00 49.53 H new ATOM 0 HA PHE A 16 18.762 3.213 8.023 1.00 50.07 H new ATOM 0 HB2 PHE A 16 18.960 3.416 5.603 1.00 49.82 H new ATOM 0 HB3 PHE A 16 17.543 4.445 5.527 1.00 49.82 H new ATOM 0 HD1 PHE A 16 21.039 4.281 6.771 1.00 49.88 H new ATOM 0 HD2 PHE A 16 17.713 6.790 5.874 1.00 49.88 H new ATOM 0 HE1 PHE A 16 22.462 6.266 7.034 1.00 49.88 H new ATOM 0 HE2 PHE A 16 19.139 8.772 6.130 1.00 49.88 H new ATOM 0 HZ PHE A 16 21.516 8.512 6.714 1.00 49.88 H new ATOM 252 N LYS A 17 16.041 5.077 7.908 1.00 49.53 N ATOM 253 CA LYS A 17 15.332 6.163 8.574 1.00 50.07 C ATOM 254 C LYS A 17 14.984 5.795 10.011 1.00 50.51 C ATOM 255 O LYS A 17 14.912 6.661 10.883 1.00 49.49 O ATOM 256 CB LYS A 17 14.062 6.526 7.801 1.00 49.82 C ATOM 257 CG LYS A 17 14.310 7.276 6.500 1.00 49.82 C ATOM 258 CD LYS A 17 13.002 7.661 5.826 1.00 49.82 C ATOM 259 CE LYS A 17 13.244 8.542 4.608 1.00 50.21 C ATOM 260 NZ LYS A 17 11.971 8.950 3.954 1.00 49.70 N1+ ATOM 0 H LYS A 17 15.534 4.658 7.129 1.00 49.53 H new ATOM 0 HA LYS A 17 15.993 7.029 8.596 1.00 50.07 H new ATOM 0 HB2 LYS A 17 13.512 5.611 7.580 1.00 49.82 H new ATOM 0 HB3 LYS A 17 13.423 7.135 8.441 1.00 49.82 H new ATOM 0 HG2 LYS A 17 14.896 8.173 6.701 1.00 49.82 H new ATOM 0 HG3 LYS A 17 14.900 6.654 5.826 1.00 49.82 H new ATOM 0 HD2 LYS A 17 12.467 6.760 5.525 1.00 49.82 H new ATOM 0 HD3 LYS A 17 12.365 8.187 6.537 1.00 49.82 H new ATOM 0 HE2 LYS A 17 13.799 9.431 4.908 1.00 50.21 H new ATOM 0 HE3 LYS A 17 13.865 8.006 3.890 1.00 50.21 H new ATOM 0 HZ1 LYS A 17 12.180 9.548 3.130 1.00 49.70 H new ATOM 0 HZ2 LYS A 17 11.453 8.103 3.644 1.00 49.70 H new ATOM 0 HZ3 LYS A 17 11.389 9.484 4.630 1.00 49.70 H new ATOM 274 N ASN A 18 14.769 4.506 10.251 1.00 49.53 N ATOM 275 CA ASN A 18 14.425 4.022 11.582 1.00 50.07 C ATOM 276 C ASN A 18 15.642 4.013 12.497 1.00 50.51 C ATOM 277 O ASN A 18 15.517 3.853 13.711 1.00 49.49 O ATOM 278 CB ASN A 18 13.801 2.639 11.525 1.00 49.82 C ATOM 279 CG ASN A 18 12.383 2.634 11.026 1.00 50.55 C ATOM 280 OD1 ASN A 18 11.688 3.657 11.060 1.00 49.45 O ATOM 281 ND2 ASN A 18 11.925 1.472 10.637 1.00 49.38 N ATOM 0 H ASN A 18 14.827 3.777 9.540 1.00 49.53 H new ATOM 0 HA ASN A 18 13.689 4.712 11.995 1.00 50.07 H new ATOM 0 HB2 ASN A 18 14.406 2.004 10.878 1.00 49.82 H new ATOM 0 HB3 ASN A 18 13.828 2.197 12.521 1.00 49.82 H new ATOM 0 HD21 ASN A 18 10.953 1.379 10.343 1.00 49.38 H new ATOM 0 HD22 ASN A 18 12.540 0.659 10.628 1.00 49.38 H new ATOM 288 N ILE A 19 16.820 4.187 11.907 1.00 49.53 N ATOM 289 CA ILE A 19 18.055 4.290 12.677 1.00 50.07 C ATOM 290 C ILE A 19 18.363 5.739 13.030 1.00 50.51 C ATOM 291 O ILE A 19 18.736 6.046 14.162 1.00 49.49 O ATOM 292 CB ILE A 19 19.249 3.693 11.912 1.00 49.91 C ATOM 293 CG1 ILE A 19 19.062 2.185 11.723 1.00 49.82 C ATOM 294 CG2 ILE A 19 20.549 3.983 12.646 1.00 49.73 C ATOM 295 CD1 ILE A 19 20.020 1.571 10.728 1.00 49.73 C ATOM 0 H ILE A 19 16.946 4.260 10.897 1.00 49.53 H new ATOM 0 HA ILE A 19 17.903 3.720 13.594 1.00 50.07 H new ATOM 0 HB ILE A 19 19.299 4.160 10.928 1.00 49.91 H new ATOM 0 HG12 ILE A 19 19.186 1.690 12.686 1.00 49.82 H new ATOM 0 HG13 ILE A 19 18.040 1.993 11.395 1.00 49.82 H new ATOM 0 HG21 ILE A 19 21.383 3.554 12.091 1.00 49.73 H new ATOM 0 HG22 ILE A 19 20.686 5.061 12.731 1.00 49.73 H new ATOM 0 HG23 ILE A 19 20.510 3.542 13.642 1.00 49.73 H new ATOM 0 HD11 ILE A 19 19.826 0.501 10.648 1.00 49.73 H new ATOM 0 HD12 ILE A 19 19.881 2.038 9.753 1.00 49.73 H new ATOM 0 HD13 ILE A 19 21.045 1.730 11.064 1.00 49.73 H new ATOM 307 N VAL A 20 18.204 6.628 12.055 1.00 49.53 N ATOM 308 CA VAL A 20 18.571 8.029 12.227 1.00 50.07 C ATOM 309 C VAL A 20 17.409 8.836 12.790 1.00 50.51 C ATOM 310 O VAL A 20 17.588 9.967 13.244 1.00 49.49 O ATOM 311 CB VAL A 20 19.027 8.660 10.899 1.00 49.91 C ATOM 312 CG1 VAL A 20 20.216 7.900 10.329 1.00 49.73 C ATOM 313 CG2 VAL A 20 17.882 8.684 9.898 1.00 49.73 C ATOM 0 H VAL A 20 17.823 6.403 11.136 1.00 49.53 H new ATOM 0 HA VAL A 20 19.401 8.053 12.933 1.00 50.07 H new ATOM 0 HB VAL A 20 19.335 9.687 11.094 1.00 49.91 H new ATOM 0 HG11 VAL A 20 20.525 8.359 9.390 1.00 49.73 H new ATOM 0 HG12 VAL A 20 21.043 7.932 11.039 1.00 49.73 H new ATOM 0 HG13 VAL A 20 19.933 6.863 10.149 1.00 49.73 H new ATOM 0 HG21 VAL A 20 18.223 9.134 8.966 1.00 49.73 H new ATOM 0 HG22 VAL A 20 17.544 7.665 9.707 1.00 49.73 H new ATOM 0 HG23 VAL A 20 17.057 9.270 10.303 1.00 49.73 H new