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= -0.027 X(o=-0.027,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.138 K(o=-0.14,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 11 11.604 -0.743 2.059 1.00 49.71 N ATOM 150 CA PRO A 11 11.867 -1.255 3.398 1.00 50.02 C ATOM 151 C PRO A 11 13.317 -1.024 3.801 1.00 50.51 C ATOM 152 O PRO A 11 13.637 -0.950 4.988 1.00 49.49 O ATOM 153 CB PRO A 11 11.524 -2.751 3.302 1.00 49.82 C ATOM 154 CG PRO A 11 11.685 -3.092 1.846 1.00 49.82 C ATOM 155 CD PRO A 11 11.209 -1.806 1.125 1.00 50.00 C ATOM 0 HA PRO A 11 11.279 -0.752 4.166 1.00 50.02 H new ATOM 0 HB2 PRO A 11 12.190 -3.350 3.924 1.00 49.82 H new ATOM 0 HB3 PRO A 11 10.507 -2.946 3.643 1.00 49.82 H new ATOM 0 HG2 PRO A 11 12.720 -3.331 1.601 1.00 49.82 H new ATOM 0 HG3 PRO A 11 11.083 -3.957 1.566 1.00 49.82 H new ATOM 0 HD2 PRO A 11 11.686 -1.688 0.152 1.00 50.00 H new ATOM 0 HD3 PRO A 11 10.133 -1.814 0.953 1.00 50.00 H new ATOM 163 N VAL A 12 14.192 -0.911 2.807 1.00 49.53 N ATOM 164 CA VAL A 12 15.584 -0.551 3.048 1.00 50.07 C ATOM 165 C VAL A 12 15.710 0.905 3.475 1.00 50.51 C ATOM 166 O VAL A 12 16.484 1.234 4.374 1.00 49.49 O ATOM 167 CB VAL A 12 16.454 -0.788 1.800 1.00 49.91 C ATOM 168 CG1 VAL A 12 17.856 -0.239 2.015 1.00 49.73 C ATOM 169 CG2 VAL A 12 16.509 -2.270 1.461 1.00 49.73 C ATOM 0 H VAL A 12 13.961 -1.064 1.825 1.00 49.53 H new ATOM 0 HA VAL A 12 15.939 -1.194 3.853 1.00 50.07 H new ATOM 0 HB VAL A 12 16.002 -0.259 0.961 1.00 49.91 H new ATOM 0 HG11 VAL A 12 18.457 -0.415 1.123 1.00 49.73 H new ATOM 0 HG12 VAL A 12 17.801 0.832 2.210 1.00 49.73 H new ATOM 0 HG13 VAL A 12 18.316 -0.740 2.867 1.00 49.73 H new ATOM 0 HG21 VAL A 12 17.128 -2.418 0.576 1.00 49.73 H new ATOM 0 HG22 VAL A 12 16.937 -2.819 2.300 1.00 49.73 H new ATOM 0 HG23 VAL A 12 15.501 -2.636 1.264 1.00 49.73 H new ATOM 179 N VAL A 13 14.946 1.776 2.824 1.00 49.53 N ATOM 180 CA VAL A 13 14.862 3.174 3.228 1.00 50.07 C ATOM 181 C VAL A 13 14.266 3.310 4.623 1.00 50.51 C ATOM 182 O VAL A 13 14.714 4.131 5.423 1.00 49.49 O ATOM 183 CB VAL A 13 14.019 3.999 2.237 1.00 49.91 C ATOM 184 CG1 VAL A 13 13.771 5.397 2.784 1.00 49.73 C ATOM 185 CG2 VAL A 13 14.709 4.073 0.883 1.00 49.73 C ATOM 0 H VAL A 13 14.375 1.537 2.013 1.00 49.53 H new ATOM 0 HA VAL A 13 15.881 3.561 3.233 1.00 50.07 H new ATOM 0 HB VAL A 13 13.057 3.503 2.107 1.00 49.91 H new ATOM 0 HG11 VAL A 13 13.174 5.966 2.071 1.00 49.73 H new ATOM 0 HG12 VAL A 13 13.236 5.327 3.731 1.00 49.73 H new ATOM 0 HG13 VAL A 13 14.725 5.900 2.942 1.00 49.73 H new ATOM 0 HG21 VAL A 13 14.099 4.659 0.196 1.00 49.73 H new ATOM 0 HG22 VAL A 13 15.684 4.546 0.997 1.00 49.73 H new ATOM 0 HG23 VAL A 13 14.838 3.067 0.485 1.00 49.73 H new ATOM 195 N HIS A 14 13.252 2.501 4.908 1.00 49.53 N ATOM 196 CA HIS A 14 12.656 2.459 6.239 1.00 50.07 C ATOM 197 C HIS A 14 13.682 2.061 7.291 1.00 50.51 C ATOM 198 O HIS A 14 13.764 2.673 8.356 1.00 49.49 O ATOM 199 CB HIS A 14 11.470 1.489 6.271 1.00 49.92 C ATOM 200 CG HIS A 14 10.289 1.956 5.480 1.00 50.22 C ATOM 201 ND1 HIS A 14 9.287 1.104 5.064 1.00 49.30 N ATOM 202 CD2 HIS A 14 9.949 3.186 5.026 1.00 49.95 C ATOM 203 CE1 HIS A 14 8.381 1.790 4.390 1.00 50.25 C ATOM 204 NE2 HIS A 14 8.760 3.055 4.352 1.00 49.64 N ATOM 0 H HIS A 14 12.825 1.865 4.235 1.00 49.53 H new ATOM 0 HA HIS A 14 12.298 3.462 6.471 1.00 50.07 H new ATOM 0 HB2 HIS A 14 11.793 0.521 5.887 1.00 49.92 H new ATOM 0 HB3 HIS A 14 11.165 1.336 7.306 1.00 49.92 H new ATOM 0 HD2 HIS A 14 10.508 4.099 5.168 1.00 49.95 H new ATOM 0 HE1 HIS A 14 7.484 1.386 3.946 1.00 50.25 H new ATOM 0 HE2 HIS A 14 8.251 3.812 3.896 1.00 49.64 H new ATOM 212 N PHE A 15 14.467 1.032 6.985 1.00 49.53 N ATOM 213 CA PHE A 15 15.519 0.576 7.886 1.00 50.07 C ATOM 214 C PHE A 15 16.474 1.710 8.237 1.00 50.51 C ATOM 215 O PHE A 15 16.755 1.957 9.409 1.00 49.49 O ATOM 216 CB PHE A 15 16.290 -0.587 7.261 1.00 49.82 C ATOM 217 CG PHE A 15 17.434 -1.077 8.102 1.00 50.00 C ATOM 218 CD1 PHE A 15 17.205 -1.876 9.213 1.00 49.88 C ATOM 219 CD2 PHE A 15 18.742 -0.741 7.786 1.00 49.88 C ATOM 220 CE1 PHE A 15 18.257 -2.327 9.988 1.00 49.88 C ATOM 221 CE2 PHE A 15 19.794 -1.191 8.558 1.00 49.88 C ATOM 222 CZ PHE A 15 19.551 -1.985 9.660 1.00 49.88 C ATOM 0 H PHE A 15 14.394 0.498 6.119 1.00 49.53 H new ATOM 0 HA PHE A 15 15.046 0.234 8.806 1.00 50.07 H new ATOM 0 HB2 PHE A 15 15.602 -1.413 7.083 1.00 49.82 H new ATOM 0 HB3 PHE A 15 16.673 -0.276 6.289 1.00 49.82 H new ATOM 0 HD1 PHE A 15 16.193 -2.149 9.475 1.00 49.88 H new ATOM 0 HD2 PHE A 15 18.940 -0.120 6.925 1.00 49.88 H new ATOM 0 HE1 PHE A 15 18.065 -2.948 10.851 1.00 49.88 H new ATOM 0 HE2 PHE A 15 20.807 -0.922 8.299 1.00 49.88 H new ATOM 0 HZ PHE A 15 20.374 -2.338 10.264 1.00 49.88 H new ATOM 232 N PHE A 16 16.969 2.398 7.213 1.00 49.53 N ATOM 233 CA PHE A 16 17.874 3.523 7.413 1.00 50.07 C ATOM 234 C PHE A 16 17.227 4.606 8.267 1.00 50.51 C ATOM 235 O PHE A 16 17.818 5.080 9.237 1.00 49.49 O ATOM 236 CB PHE A 16 18.309 4.104 6.066 1.00 49.82 C ATOM 237 CG PHE A 16 19.166 5.333 6.185 1.00 50.00 C ATOM 238 CD1 PHE A 16 20.518 5.227 6.476 1.00 49.88 C ATOM 239 CD2 PHE A 16 18.622 6.596 6.005 1.00 49.88 C ATOM 240 CE1 PHE A 16 21.306 6.357 6.586 1.00 49.88 C ATOM 241 CE2 PHE A 16 19.408 7.725 6.112 1.00 49.88 C ATOM 242 CZ PHE A 16 20.753 7.606 6.403 1.00 49.88 C ATOM 0 H PHE A 16 16.758 2.195 6.236 1.00 49.53 H new ATOM 0 HA PHE A 16 18.754 3.155 7.941 1.00 50.07 H new ATOM 0 HB2 PHE A 16 18.857 3.342 5.512 1.00 49.82 H new ATOM 0 HB3 PHE A 16 17.421 4.346 5.481 1.00 49.82 H new ATOM 0 HD1 PHE A 16 20.959 4.252 6.618 1.00 49.88 H new ATOM 0 HD2 PHE A 16 17.571 6.697 5.778 1.00 49.88 H new ATOM 0 HE1 PHE A 16 22.357 6.261 6.816 1.00 49.88 H new ATOM 0 HE2 PHE A 16 18.971 8.702 5.968 1.00 49.88 H new ATOM 0 HZ PHE A 16 21.369 8.489 6.487 1.00 49.88 H new ATOM 252 N LYS A 17 16.010 4.992 7.900 1.00 49.53 N ATOM 253 CA LYS A 17 15.334 6.111 8.547 1.00 50.07 C ATOM 254 C LYS A 17 14.945 5.765 9.979 1.00 50.51 C ATOM 255 O LYS A 17 14.837 6.647 10.832 1.00 49.49 O ATOM 256 CB LYS A 17 14.095 6.521 7.749 1.00 49.82 C ATOM 257 CG LYS A 17 14.397 7.274 6.460 1.00 49.82 C ATOM 258 CD LYS A 17 13.120 7.744 5.782 1.00 49.82 C ATOM 259 CE LYS A 17 13.423 8.650 4.597 1.00 50.21 C ATOM 260 NZ LYS A 17 12.181 9.173 3.965 1.00 49.70 N1+ ATOM 0 H LYS A 17 15.471 4.546 7.158 1.00 49.53 H new ATOM 0 HA LYS A 17 16.029 6.950 8.576 1.00 50.07 H new ATOM 0 HB2 LYS A 17 13.521 5.626 7.507 1.00 49.82 H new ATOM 0 HB3 LYS A 17 13.462 7.145 8.380 1.00 49.82 H new ATOM 0 HG2 LYS A 17 15.032 8.132 6.678 1.00 49.82 H new ATOM 0 HG3 LYS A 17 14.955 6.629 5.782 1.00 49.82 H new ATOM 0 HD2 LYS A 17 12.546 6.881 5.445 1.00 49.82 H new ATOM 0 HD3 LYS A 17 12.499 8.278 6.501 1.00 49.82 H new ATOM 0 HE2 LYS A 17 14.041 9.485 4.927 1.00 50.21 H new ATOM 0 HE3 LYS A 17 14.002 8.098 3.857 1.00 50.21 H new ATOM 0 HZ1 LYS A 17 12.431 9.785 3.162 1.00 49.70 H new ATOM 0 HZ2 LYS A 17 11.602 8.378 3.627 1.00 49.70 H new ATOM 0 HZ3 LYS A 17 11.640 9.722 4.664 1.00 49.70 H new ATOM 274 N ASN A 18 14.736 4.479 10.236 1.00 49.53 N ATOM 275 CA ASN A 18 14.377 4.013 11.570 1.00 50.07 C ATOM 276 C ASN A 18 15.585 4.015 12.498 1.00 50.51 C ATOM 277 O ASN A 18 15.457 3.789 13.700 1.00 49.49 O ATOM 278 CB ASN A 18 13.752 2.631 11.526 1.00 49.82 C ATOM 279 CG ASN A 18 12.341 2.621 11.007 1.00 50.55 C ATOM 280 OD1 ASN A 18 11.659 3.652 10.984 1.00 49.45 O ATOM 281 ND2 ASN A 18 11.873 1.447 10.667 1.00 49.38 N ATOM 0 H ASN A 18 14.809 3.740 9.537 1.00 49.53 H new ATOM 0 HA ASN A 18 13.637 4.709 11.965 1.00 50.07 H new ATOM 0 HB2 ASN A 18 14.365 1.985 10.898 1.00 49.82 H new ATOM 0 HB3 ASN A 18 13.764 2.205 12.529 1.00 49.82 H new ATOM 0 HD21 ASN A 18 10.903 1.352 10.365 1.00 49.38 H new ATOM 0 HD22 ASN A 18 12.478 0.627 10.704 1.00 49.38 H new ATOM 288 N ILE A 19 16.759 4.272 11.931 1.00 49.53 N ATOM 289 CA ILE A 19 17.982 4.381 12.717 1.00 50.07 C ATOM 290 C ILE A 19 18.328 5.838 12.997 1.00 50.51 C ATOM 291 O ILE A 19 18.626 6.207 14.134 1.00 49.49 O ATOM 292 CB ILE A 19 19.172 3.709 12.007 1.00 49.91 C ATOM 293 CG1 ILE A 19 18.934 2.201 11.879 1.00 49.82 C ATOM 294 CG2 ILE A 19 20.464 3.984 12.760 1.00 49.73 C ATOM 295 CD1 ILE A 19 19.910 1.505 10.959 1.00 49.73 C ATOM 0 H ILE A 19 16.889 4.409 10.929 1.00 49.53 H new ATOM 0 HA ILE A 19 17.796 3.867 13.660 1.00 50.07 H new ATOM 0 HB ILE A 19 19.262 4.130 11.006 1.00 49.91 H new ATOM 0 HG12 ILE A 19 18.995 1.748 12.868 1.00 49.82 H new ATOM 0 HG13 ILE A 19 17.921 2.032 11.513 1.00 49.82 H new ATOM 0 HG21 ILE A 19 21.295 3.502 12.245 1.00 49.73 H new ATOM 0 HG22 ILE A 19 20.638 5.059 12.803 1.00 49.73 H new ATOM 0 HG23 ILE A 19 20.386 3.588 13.773 1.00 49.73 H new ATOM 0 HD11 ILE A 19 19.678 0.441 10.920 1.00 49.73 H new ATOM 0 HD12 ILE A 19 19.833 1.930 9.958 1.00 49.73 H new ATOM 0 HD13 ILE A 19 20.924 1.641 11.334 1.00 49.73 H new ATOM 307 N VAL A 20 18.287 6.662 11.956 1.00 49.53 N ATOM 308 CA VAL A 20 18.705 8.055 12.065 1.00 50.07 C ATOM 309 C VAL A 20 17.591 8.919 12.643 1.00 50.51 C ATOM 310 O VAL A 20 17.844 9.995 13.185 1.00 49.49 O ATOM 311 CB VAL A 20 19.128 8.626 10.699 1.00 49.91 C ATOM 312 CG1 VAL A 20 20.341 7.880 10.162 1.00 49.73 C ATOM 313 CG2 VAL A 20 17.977 8.550 9.709 1.00 49.73 C ATOM 0 H VAL A 20 17.968 6.389 11.026 1.00 49.53 H new ATOM 0 HA VAL A 20 19.563 8.075 12.737 1.00 50.07 H new ATOM 0 HB VAL A 20 19.398 9.673 10.833 1.00 49.91 H new ATOM 0 HG11 VAL A 20 20.626 8.297 9.196 1.00 49.73 H new ATOM 0 HG12 VAL A 20 21.171 7.984 10.861 1.00 49.73 H new ATOM 0 HG13 VAL A 20 20.096 6.824 10.044 1.00 49.73 H new ATOM 0 HG21 VAL A 20 18.295 8.958 8.750 1.00 49.73 H new ATOM 0 HG22 VAL A 20 17.676 7.510 9.580 1.00 49.73 H new ATOM 0 HG23 VAL A 20 17.133 9.127 10.087 1.00 49.73 H new