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=-0.0053) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.0158 X(o=-0.016,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 11 11.448 -0.658 2.060 1.00 49.71 N ATOM 150 CA PRO A 11 11.640 -1.021 3.459 1.00 50.02 C ATOM 151 C PRO A 11 13.089 -0.826 3.885 1.00 50.51 C ATOM 152 O PRO A 11 13.379 -0.628 5.064 1.00 49.49 O ATOM 153 CB PRO A 11 11.211 -2.496 3.527 1.00 49.82 C ATOM 154 CG PRO A 11 11.343 -3.004 2.118 1.00 49.82 C ATOM 155 CD PRO A 11 11.016 -1.801 1.245 1.00 50.00 C ATOM 0 HA PRO A 11 11.061 -0.397 4.140 1.00 50.02 H new ATOM 0 HB2 PRO A 11 11.845 -3.060 4.211 1.00 49.82 H new ATOM 0 HB3 PRO A 11 10.187 -2.593 3.887 1.00 49.82 H new ATOM 0 HG2 PRO A 11 12.349 -3.374 1.922 1.00 49.82 H new ATOM 0 HG3 PRO A 11 10.657 -3.830 1.928 1.00 49.82 H new ATOM 0 HD2 PRO A 11 11.547 -1.839 0.294 1.00 50.00 H new ATOM 0 HD3 PRO A 11 9.952 -1.750 1.014 1.00 50.00 H new ATOM 163 N VAL A 12 13.998 -0.883 2.917 1.00 49.53 N ATOM 164 CA VAL A 12 15.407 -0.604 3.171 1.00 50.07 C ATOM 165 C VAL A 12 15.629 0.871 3.475 1.00 50.51 C ATOM 166 O VAL A 12 16.420 1.221 4.352 1.00 49.49 O ATOM 167 CB VAL A 12 16.287 -1.011 1.974 1.00 49.91 C ATOM 168 CG1 VAL A 12 17.720 -0.546 2.186 1.00 49.73 C ATOM 169 CG2 VAL A 12 16.243 -2.517 1.766 1.00 49.73 C ATOM 0 H VAL A 12 13.784 -1.120 1.948 1.00 49.53 H new ATOM 0 HA VAL A 12 15.694 -1.197 4.039 1.00 50.07 H new ATOM 0 HB VAL A 12 15.895 -0.528 1.079 1.00 49.91 H new ATOM 0 HG11 VAL A 12 18.329 -0.841 1.331 1.00 49.73 H new ATOM 0 HG12 VAL A 12 17.739 0.539 2.287 1.00 49.73 H new ATOM 0 HG13 VAL A 12 18.120 -1.002 3.091 1.00 49.73 H new ATOM 0 HG21 VAL A 12 16.871 -2.785 0.916 1.00 49.73 H new ATOM 0 HG22 VAL A 12 16.610 -3.019 2.661 1.00 49.73 H new ATOM 0 HG23 VAL A 12 15.216 -2.828 1.571 1.00 49.73 H new ATOM 179 N VAL A 13 14.930 1.733 2.746 1.00 49.53 N ATOM 180 CA VAL A 13 14.968 3.167 3.009 1.00 50.07 C ATOM 181 C VAL A 13 14.421 3.488 4.394 1.00 50.51 C ATOM 182 O VAL A 13 14.954 4.344 5.100 1.00 49.49 O ATOM 183 CB VAL A 13 14.167 3.955 1.957 1.00 49.91 C ATOM 184 CG1 VAL A 13 14.049 5.417 2.363 1.00 49.73 C ATOM 185 CG2 VAL A 13 14.819 3.835 0.589 1.00 49.73 C ATOM 0 H VAL A 13 14.329 1.464 1.967 1.00 49.53 H new ATOM 0 HA VAL A 13 16.014 3.468 2.957 1.00 50.07 H new ATOM 0 HB VAL A 13 13.165 3.530 1.899 1.00 49.91 H new ATOM 0 HG11 VAL A 13 13.480 5.959 1.608 1.00 49.73 H new ATOM 0 HG12 VAL A 13 13.538 5.488 3.323 1.00 49.73 H new ATOM 0 HG13 VAL A 13 15.045 5.852 2.449 1.00 49.73 H new ATOM 0 HG21 VAL A 13 14.238 4.399 -0.141 1.00 49.73 H new ATOM 0 HG22 VAL A 13 15.832 4.234 0.633 1.00 49.73 H new ATOM 0 HG23 VAL A 13 14.854 2.786 0.293 1.00 49.73 H new ATOM 195 N HIS A 14 13.355 2.795 4.779 1.00 49.53 N ATOM 196 CA HIS A 14 12.733 3.006 6.081 1.00 50.07 C ATOM 197 C HIS A 14 13.588 2.426 7.200 1.00 50.51 C ATOM 198 O HIS A 14 13.568 2.918 8.329 1.00 49.49 O ATOM 199 CB HIS A 14 11.331 2.387 6.119 1.00 49.92 C ATOM 200 CG HIS A 14 10.345 3.077 5.228 1.00 50.22 C ATOM 201 ND1 HIS A 14 9.953 4.384 5.426 1.00 49.30 N ATOM 202 CD2 HIS A 14 9.672 2.642 4.137 1.00 49.95 C ATOM 203 CE1 HIS A 14 9.080 4.723 4.493 1.00 50.25 C ATOM 204 NE2 HIS A 14 8.892 3.684 3.700 1.00 49.64 N ATOM 0 H HIS A 14 12.903 2.081 4.207 1.00 49.53 H new ATOM 0 HA HIS A 14 12.648 4.082 6.235 1.00 50.07 H new ATOM 0 HB2 HIS A 14 11.398 1.339 5.829 1.00 49.92 H new ATOM 0 HB3 HIS A 14 10.960 2.411 7.144 1.00 49.92 H new ATOM 0 HD2 HIS A 14 9.737 1.659 3.693 1.00 49.95 H new ATOM 0 HE1 HIS A 14 8.602 5.686 4.396 1.00 50.25 H new ATOM 0 HE2 HIS A 14 8.268 3.660 2.893 1.00 49.64 H new ATOM 212 N PHE A 15 14.340 1.378 6.881 1.00 49.53 N ATOM 213 CA PHE A 15 15.319 0.826 7.810 1.00 50.07 C ATOM 214 C PHE A 15 16.362 1.867 8.194 1.00 50.51 C ATOM 215 O PHE A 15 16.637 2.077 9.375 1.00 49.49 O ATOM 216 CB PHE A 15 15.999 -0.402 7.203 1.00 49.82 C ATOM 217 CG PHE A 15 17.094 -0.973 8.057 1.00 50.00 C ATOM 218 CD1 PHE A 15 16.794 -1.728 9.182 1.00 49.88 C ATOM 219 CD2 PHE A 15 18.427 -0.757 7.740 1.00 49.88 C ATOM 220 CE1 PHE A 15 17.800 -2.253 9.969 1.00 49.88 C ATOM 221 CE2 PHE A 15 19.434 -1.282 8.524 1.00 49.88 C ATOM 222 CZ PHE A 15 19.121 -2.031 9.640 1.00 49.88 C ATOM 0 H PHE A 15 14.290 0.893 5.985 1.00 49.53 H new ATOM 0 HA PHE A 15 14.789 0.526 8.714 1.00 50.07 H new ATOM 0 HB2 PHE A 15 15.248 -1.172 7.029 1.00 49.82 H new ATOM 0 HB3 PHE A 15 16.412 -0.133 6.231 1.00 49.82 H new ATOM 0 HD1 PHE A 15 15.762 -1.907 9.445 1.00 49.88 H new ATOM 0 HD2 PHE A 15 18.680 -0.171 6.869 1.00 49.88 H new ATOM 0 HE1 PHE A 15 17.552 -2.838 10.843 1.00 49.88 H new ATOM 0 HE2 PHE A 15 20.467 -1.107 8.264 1.00 49.88 H new ATOM 0 HZ PHE A 15 19.908 -2.442 10.254 1.00 49.88 H new ATOM 232 N PHE A 16 16.939 2.517 7.189 1.00 49.53 N ATOM 233 CA PHE A 16 17.851 3.631 7.421 1.00 50.07 C ATOM 234 C PHE A 16 17.194 4.713 8.266 1.00 50.51 C ATOM 235 O PHE A 16 17.763 5.171 9.258 1.00 49.49 O ATOM 236 CB PHE A 16 18.326 4.218 6.090 1.00 49.82 C ATOM 237 CG PHE A 16 19.172 5.449 6.239 1.00 50.00 C ATOM 238 CD1 PHE A 16 20.517 5.350 6.563 1.00 49.88 C ATOM 239 CD2 PHE A 16 18.626 6.711 6.055 1.00 49.88 C ATOM 240 CE1 PHE A 16 21.296 6.483 6.701 1.00 49.88 C ATOM 241 CE2 PHE A 16 19.403 7.845 6.190 1.00 49.88 C ATOM 242 CZ PHE A 16 20.740 7.730 6.514 1.00 49.88 C ATOM 0 H PHE A 16 16.791 2.291 6.205 1.00 49.53 H new ATOM 0 HA PHE A 16 18.713 3.249 7.968 1.00 50.07 H new ATOM 0 HB2 PHE A 16 18.895 3.460 5.552 1.00 49.82 H new ATOM 0 HB3 PHE A 16 17.456 4.458 5.478 1.00 49.82 H new ATOM 0 HD1 PHE A 16 20.961 4.376 6.709 1.00 49.88 H new ATOM 0 HD2 PHE A 16 17.580 6.808 5.803 1.00 49.88 H new ATOM 0 HE1 PHE A 16 22.342 6.391 6.956 1.00 49.88 H new ATOM 0 HE2 PHE A 16 18.965 8.821 6.042 1.00 49.88 H new ATOM 0 HZ PHE A 16 21.349 8.616 6.621 1.00 49.88 H new ATOM 252 N LYS A 17 15.993 5.120 7.869 1.00 49.53 N ATOM 253 CA LYS A 17 15.281 6.191 8.557 1.00 50.07 C ATOM 254 C LYS A 17 14.919 5.786 9.980 1.00 50.51 C ATOM 255 O LYS A 17 14.840 6.628 10.874 1.00 49.49 O ATOM 256 CB LYS A 17 14.019 6.578 7.783 1.00 49.82 C ATOM 257 CG LYS A 17 14.281 7.361 6.503 1.00 49.82 C ATOM 258 CD LYS A 17 12.981 7.727 5.803 1.00 49.82 C ATOM 259 CE LYS A 17 13.229 8.667 4.633 1.00 50.21 C ATOM 260 NZ LYS A 17 11.969 9.005 3.914 1.00 49.70 N1+ ATOM 0 H LYS A 17 15.492 4.724 7.074 1.00 49.53 H new ATOM 0 HA LYS A 17 15.944 7.054 8.607 1.00 50.07 H new ATOM 0 HB2 LYS A 17 13.468 5.671 7.533 1.00 49.82 H new ATOM 0 HB3 LYS A 17 13.377 7.172 8.433 1.00 49.82 H new ATOM 0 HG2 LYS A 17 14.839 8.268 6.737 1.00 49.82 H new ATOM 0 HG3 LYS A 17 14.903 6.768 5.832 1.00 49.82 H new ATOM 0 HD2 LYS A 17 12.490 6.821 5.447 1.00 49.82 H new ATOM 0 HD3 LYS A 17 12.303 8.199 6.514 1.00 49.82 H new ATOM 0 HE2 LYS A 17 13.696 9.582 4.996 1.00 50.21 H new ATOM 0 HE3 LYS A 17 13.930 8.205 3.938 1.00 50.21 H new ATOM 0 HZ1 LYS A 17 12.182 9.647 3.124 1.00 49.70 H new ATOM 0 HZ2 LYS A 17 11.535 8.135 3.545 1.00 49.70 H new ATOM 0 HZ3 LYS A 17 11.309 9.470 4.570 1.00 49.70 H new ATOM 274 N ASN A 18 14.701 4.491 10.183 1.00 49.53 N ATOM 275 CA ASN A 18 14.405 3.963 11.511 1.00 50.07 C ATOM 276 C ASN A 18 15.598 4.122 12.445 1.00 50.51 C ATOM 277 O ASN A 18 15.434 4.271 13.656 1.00 49.49 O ATOM 278 CB ASN A 18 13.978 2.509 11.447 1.00 49.82 C ATOM 279 CG ASN A 18 13.491 1.963 12.760 1.00 50.55 C ATOM 280 OD1 ASN A 18 12.481 2.420 13.309 1.00 49.45 O ATOM 281 ND2 ASN A 18 14.247 1.045 13.306 1.00 49.38 N ATOM 0 H ASN A 18 14.724 3.787 9.445 1.00 49.53 H new ATOM 0 HA ASN A 18 13.574 4.544 11.911 1.00 50.07 H new ATOM 0 HB2 ASN A 18 13.187 2.404 10.704 1.00 49.82 H new ATOM 0 HB3 ASN A 18 14.819 1.907 11.103 1.00 49.82 H new ATOM 0 HD21 ASN A 18 14.013 0.673 14.227 1.00 49.38 H new ATOM 0 HD22 ASN A 18 15.070 0.701 12.811 1.00 49.38 H new ATOM 288 N ILE A 19 16.798 4.091 11.875 1.00 49.53 N ATOM 289 CA ILE A 19 18.020 4.223 12.657 1.00 50.07 C ATOM 290 C ILE A 19 18.295 5.678 13.012 1.00 50.51 C ATOM 291 O ILE A 19 18.631 5.997 14.152 1.00 49.49 O ATOM 292 CB ILE A 19 19.236 3.650 11.906 1.00 49.91 C ATOM 293 CG1 ILE A 19 19.093 2.135 11.735 1.00 49.82 C ATOM 294 CG2 ILE A 19 20.524 3.986 12.643 1.00 49.73 C ATOM 295 CD1 ILE A 19 20.099 1.530 10.783 1.00 49.73 C ATOM 0 H ILE A 19 16.950 3.975 10.873 1.00 49.53 H new ATOM 0 HA ILE A 19 17.868 3.652 13.573 1.00 50.07 H new ATOM 0 HB ILE A 19 19.278 4.106 10.917 1.00 49.91 H new ATOM 0 HG12 ILE A 19 19.196 1.658 12.709 1.00 49.82 H new ATOM 0 HG13 ILE A 19 18.088 1.913 11.376 1.00 49.82 H new ATOM 0 HG21 ILE A 19 21.373 3.573 12.098 1.00 49.73 H new ATOM 0 HG22 ILE A 19 20.630 5.068 12.715 1.00 49.73 H new ATOM 0 HG23 ILE A 19 20.493 3.557 13.645 1.00 49.73 H new ATOM 0 HD11 ILE A 19 19.934 0.455 10.714 1.00 49.73 H new ATOM 0 HD12 ILE A 19 19.982 1.979 9.797 1.00 49.73 H new ATOM 0 HD13 ILE A 19 21.107 1.720 11.151 1.00 49.73 H new ATOM 307 N VAL A 20 18.147 6.559 12.028 1.00 49.53 N ATOM 308 CA VAL A 20 18.569 7.948 12.173 1.00 50.07 C ATOM 309 C VAL A 20 17.430 8.819 12.686 1.00 50.51 C ATOM 310 O VAL A 20 17.651 9.940 13.143 1.00 49.49 O ATOM 311 CB VAL A 20 19.084 8.523 10.841 1.00 49.91 C ATOM 312 CG1 VAL A 20 20.241 7.690 10.311 1.00 49.73 C ATOM 313 CG2 VAL A 20 17.960 8.584 9.817 1.00 49.73 C ATOM 0 H VAL A 20 17.738 6.336 11.121 1.00 49.53 H new ATOM 0 HA VAL A 20 19.382 7.956 12.899 1.00 50.07 H new ATOM 0 HB VAL A 20 19.443 9.536 11.021 1.00 49.91 H new ATOM 0 HG11 VAL A 20 20.592 8.112 9.369 1.00 49.73 H new ATOM 0 HG12 VAL A 20 21.055 7.695 11.036 1.00 49.73 H new ATOM 0 HG13 VAL A 20 19.907 6.665 10.148 1.00 49.73 H new ATOM 0 HG21 VAL A 20 18.342 8.993 8.882 1.00 49.73 H new ATOM 0 HG22 VAL A 20 17.572 7.581 9.643 1.00 49.73 H new ATOM 0 HG23 VAL A 20 17.160 9.222 10.192 1.00 49.73 H new