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= -0.145 X(o=-0.15,f=-0.058) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.0241 K(o=-0.024,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 11 11.824 -0.756 1.832 1.00 49.71 N ATOM 150 CA PRO A 11 11.971 -1.253 3.195 1.00 50.02 C ATOM 151 C PRO A 11 13.376 -0.996 3.726 1.00 50.51 C ATOM 152 O PRO A 11 13.585 -0.894 4.935 1.00 49.49 O ATOM 153 CB PRO A 11 11.660 -2.754 3.085 1.00 49.82 C ATOM 154 CG PRO A 11 11.914 -3.098 1.643 1.00 49.82 C ATOM 155 CD PRO A 11 11.530 -1.834 0.878 1.00 50.00 C ATOM 0 HA PRO A 11 11.308 -0.752 3.900 1.00 50.02 H new ATOM 0 HB2 PRO A 11 12.297 -3.339 3.749 1.00 49.82 H new ATOM 0 HB3 PRO A 11 10.628 -2.965 3.366 1.00 49.82 H new ATOM 0 HG2 PRO A 11 12.958 -3.362 1.475 1.00 49.82 H new ATOM 0 HG3 PRO A 11 11.315 -3.952 1.327 1.00 49.82 H new ATOM 0 HD2 PRO A 11 12.109 -1.728 -0.039 1.00 50.00 H new ATOM 0 HD3 PRO A 11 10.478 -1.841 0.592 1.00 50.00 H new ATOM 163 N VAL A 12 14.337 -0.891 2.814 1.00 49.53 N ATOM 164 CA VAL A 12 15.698 -0.512 3.176 1.00 50.07 C ATOM 165 C VAL A 12 15.772 0.956 3.578 1.00 50.51 C ATOM 166 O VAL A 12 16.470 1.314 4.527 1.00 49.49 O ATOM 167 CB VAL A 12 16.682 -0.767 2.020 1.00 49.91 C ATOM 168 CG1 VAL A 12 18.055 -0.202 2.354 1.00 49.73 C ATOM 169 CG2 VAL A 12 16.779 -2.256 1.721 1.00 49.73 C ATOM 0 H VAL A 12 14.198 -1.063 1.818 1.00 49.53 H new ATOM 0 HA VAL A 12 15.982 -1.133 4.026 1.00 50.07 H new ATOM 0 HB VAL A 12 16.307 -0.260 1.131 1.00 49.91 H new ATOM 0 HG11 VAL A 12 18.738 -0.391 1.526 1.00 49.73 H new ATOM 0 HG12 VAL A 12 17.976 0.872 2.521 1.00 49.73 H new ATOM 0 HG13 VAL A 12 18.436 -0.682 3.255 1.00 49.73 H new ATOM 0 HG21 VAL A 12 17.479 -2.418 0.901 1.00 49.73 H new ATOM 0 HG22 VAL A 12 17.131 -2.783 2.608 1.00 49.73 H new ATOM 0 HG23 VAL A 12 15.797 -2.635 1.439 1.00 49.73 H new ATOM 179 N VAL A 13 15.048 1.800 2.852 1.00 49.53 N ATOM 180 CA VAL A 13 14.935 3.211 3.205 1.00 50.07 C ATOM 181 C VAL A 13 14.231 3.390 4.544 1.00 50.51 C ATOM 182 O VAL A 13 14.616 4.235 5.350 1.00 49.49 O ATOM 183 CB VAL A 13 14.172 4.003 2.125 1.00 49.91 C ATOM 184 CG1 VAL A 13 13.889 5.419 2.606 1.00 49.73 C ATOM 185 CG2 VAL A 13 14.963 4.031 0.827 1.00 49.73 C ATOM 0 H VAL A 13 14.530 1.532 2.015 1.00 49.53 H new ATOM 0 HA VAL A 13 15.951 3.599 3.279 1.00 50.07 H new ATOM 0 HB VAL A 13 13.221 3.504 1.938 1.00 49.91 H new ATOM 0 HG11 VAL A 13 13.350 5.965 1.832 1.00 49.73 H new ATOM 0 HG12 VAL A 13 13.284 5.381 3.512 1.00 49.73 H new ATOM 0 HG13 VAL A 13 14.830 5.926 2.819 1.00 49.73 H new ATOM 0 HG21 VAL A 13 14.409 4.594 0.076 1.00 49.73 H new ATOM 0 HG22 VAL A 13 15.928 4.507 0.999 1.00 49.73 H new ATOM 0 HG23 VAL A 13 15.119 3.012 0.474 1.00 49.73 H new ATOM 195 N HIS A 14 13.197 2.587 4.774 1.00 49.53 N ATOM 196 CA HIS A 14 12.477 2.611 6.043 1.00 50.07 C ATOM 197 C HIS A 14 13.398 2.263 7.205 1.00 50.51 C ATOM 198 O HIS A 14 13.404 2.946 8.229 1.00 49.49 O ATOM 199 CB HIS A 14 11.288 1.645 6.009 1.00 49.92 C ATOM 200 CG HIS A 14 10.159 2.110 5.143 1.00 50.22 C ATOM 201 ND1 HIS A 14 9.537 3.328 5.325 1.00 49.30 N ATOM 202 CD2 HIS A 14 9.539 1.523 4.094 1.00 49.95 C ATOM 203 CE1 HIS A 14 8.582 3.469 4.421 1.00 50.25 C ATOM 204 NE2 HIS A 14 8.563 2.388 3.663 1.00 49.64 N ATOM 0 H HIS A 14 12.839 1.912 4.099 1.00 49.53 H new ATOM 0 HA HIS A 14 12.104 3.624 6.192 1.00 50.07 H new ATOM 0 HB2 HIS A 14 11.631 0.673 5.653 1.00 49.92 H new ATOM 0 HB3 HIS A 14 10.919 1.501 7.025 1.00 49.92 H new ATOM 0 HD2 HIS A 14 9.768 0.555 3.674 1.00 49.95 H new ATOM 0 HE1 HIS A 14 7.929 4.323 4.320 1.00 50.25 H new ATOM 0 HE2 HIS A 14 7.926 2.222 2.883 1.00 49.64 H new ATOM 212 N PHE A 15 14.175 1.198 7.040 1.00 49.53 N ATOM 213 CA PHE A 15 15.160 0.807 8.040 1.00 50.07 C ATOM 214 C PHE A 15 16.125 1.947 8.339 1.00 50.51 C ATOM 215 O PHE A 15 16.327 2.315 9.496 1.00 49.49 O ATOM 216 CB PHE A 15 15.933 -0.428 7.573 1.00 49.82 C ATOM 217 CG PHE A 15 16.992 -0.882 8.538 1.00 50.00 C ATOM 218 CD1 PHE A 15 16.656 -1.621 9.662 1.00 49.88 C ATOM 219 CD2 PHE A 15 18.327 -0.568 8.324 1.00 49.88 C ATOM 220 CE1 PHE A 15 17.628 -2.038 10.550 1.00 49.88 C ATOM 221 CE2 PHE A 15 19.301 -0.984 9.210 1.00 49.88 C ATOM 222 CZ PHE A 15 18.951 -1.720 10.325 1.00 49.88 C ATOM 0 H PHE A 15 14.141 0.590 6.222 1.00 49.53 H new ATOM 0 HA PHE A 15 14.625 0.565 8.959 1.00 50.07 H new ATOM 0 HB2 PHE A 15 15.230 -1.245 7.409 1.00 49.82 H new ATOM 0 HB3 PHE A 15 16.399 -0.211 6.612 1.00 49.82 H new ATOM 0 HD1 PHE A 15 15.622 -1.873 9.845 1.00 49.88 H new ATOM 0 HD2 PHE A 15 18.607 0.008 7.455 1.00 49.88 H new ATOM 0 HE1 PHE A 15 17.352 -2.613 11.421 1.00 49.88 H new ATOM 0 HE2 PHE A 15 20.336 -0.734 9.031 1.00 49.88 H new ATOM 0 HZ PHE A 15 19.712 -2.046 11.019 1.00 49.88 H new ATOM 232 N PHE A 16 16.719 2.503 7.288 1.00 49.53 N ATOM 233 CA PHE A 16 17.671 3.598 7.437 1.00 50.07 C ATOM 234 C PHE A 16 17.089 4.723 8.284 1.00 50.51 C ATOM 235 O PHE A 16 17.717 5.183 9.237 1.00 49.49 O ATOM 236 CB PHE A 16 18.087 4.133 6.066 1.00 49.82 C ATOM 237 CG PHE A 16 18.973 5.345 6.132 1.00 50.00 C ATOM 238 CD1 PHE A 16 20.332 5.217 6.379 1.00 49.88 C ATOM 239 CD2 PHE A 16 18.449 6.616 5.950 1.00 49.88 C ATOM 240 CE1 PHE A 16 21.147 6.331 6.440 1.00 49.88 C ATOM 241 CE2 PHE A 16 19.262 7.732 6.010 1.00 49.88 C ATOM 242 CZ PHE A 16 20.612 7.588 6.255 1.00 49.88 C ATOM 0 H PHE A 16 16.558 2.213 6.323 1.00 49.53 H new ATOM 0 HA PHE A 16 18.551 3.208 7.948 1.00 50.07 H new ATOM 0 HB2 PHE A 16 18.606 3.345 5.521 1.00 49.82 H new ATOM 0 HB3 PHE A 16 17.192 4.379 5.495 1.00 49.82 H new ATOM 0 HD1 PHE A 16 20.758 4.235 6.525 1.00 49.88 H new ATOM 0 HD2 PHE A 16 17.393 6.735 5.759 1.00 49.88 H new ATOM 0 HE1 PHE A 16 22.204 6.217 6.633 1.00 49.88 H new ATOM 0 HE2 PHE A 16 18.841 8.716 5.865 1.00 49.88 H new ATOM 0 HZ PHE A 16 21.249 8.459 6.302 1.00 49.88 H new ATOM 252 N LYS A 17 15.885 5.161 7.930 1.00 49.53 N ATOM 253 CA LYS A 17 15.244 6.274 8.618 1.00 50.07 C ATOM 254 C LYS A 17 14.901 5.909 10.057 1.00 50.51 C ATOM 255 O LYS A 17 14.880 6.769 10.937 1.00 49.49 O ATOM 256 CB LYS A 17 13.981 6.709 7.871 1.00 49.82 C ATOM 257 CG LYS A 17 14.245 7.438 6.561 1.00 49.82 C ATOM 258 CD LYS A 17 12.947 7.872 5.897 1.00 49.82 C ATOM 259 CE LYS A 17 13.211 8.622 4.600 1.00 50.21 C ATOM 260 NZ LYS A 17 11.949 8.984 3.900 1.00 49.70 N1+ ATOM 0 H LYS A 17 15.334 4.761 7.170 1.00 49.53 H new ATOM 0 HA LYS A 17 15.949 7.105 8.636 1.00 50.07 H new ATOM 0 HB2 LYS A 17 13.373 5.828 7.666 1.00 49.82 H new ATOM 0 HB3 LYS A 17 13.394 7.357 8.522 1.00 49.82 H new ATOM 0 HG2 LYS A 17 14.870 8.311 6.748 1.00 49.82 H new ATOM 0 HG3 LYS A 17 14.801 6.787 5.886 1.00 49.82 H new ATOM 0 HD2 LYS A 17 12.330 6.997 5.694 1.00 49.82 H new ATOM 0 HD3 LYS A 17 12.383 8.508 6.579 1.00 49.82 H new ATOM 0 HE2 LYS A 17 13.780 9.527 4.814 1.00 50.21 H new ATOM 0 HE3 LYS A 17 13.826 8.006 3.944 1.00 50.21 H new ATOM 0 HZ1 LYS A 17 12.173 9.493 3.021 1.00 49.70 H new ATOM 0 HZ2 LYS A 17 11.418 8.119 3.673 1.00 49.70 H new ATOM 0 HZ3 LYS A 17 11.373 9.593 4.516 1.00 49.70 H new ATOM 274 N ASN A 18 14.633 4.629 10.290 1.00 49.53 N ATOM 275 CA ASN A 18 14.303 4.146 11.625 1.00 50.07 C ATOM 276 C ASN A 18 15.537 4.105 12.517 1.00 50.51 C ATOM 277 O ASN A 18 15.429 3.971 13.736 1.00 49.49 O ATOM 278 CB ASN A 18 13.647 2.778 11.574 1.00 49.82 C ATOM 279 CG ASN A 18 12.225 2.807 11.087 1.00 50.55 C ATOM 280 OD1 ASN A 18 11.553 3.843 11.133 1.00 49.45 O ATOM 281 ND2 ASN A 18 11.738 1.656 10.697 1.00 49.38 N ATOM 0 H ASN A 18 14.638 3.906 9.570 1.00 49.53 H new ATOM 0 HA ASN A 18 13.590 4.850 12.054 1.00 50.07 H new ATOM 0 HB2 ASN A 18 14.232 2.129 10.922 1.00 49.82 H new ATOM 0 HB3 ASN A 18 13.672 2.336 12.570 1.00 49.82 H new ATOM 0 HD21 ASN A 18 10.761 1.586 10.413 1.00 49.38 H new ATOM 0 HD22 ASN A 18 12.336 0.830 10.677 1.00 49.38 H new ATOM 288 N ILE A 19 16.710 4.222 11.903 1.00 49.53 N ATOM 289 CA ILE A 19 17.964 4.260 12.646 1.00 50.07 C ATOM 290 C ILE A 19 18.385 5.693 12.942 1.00 50.51 C ATOM 291 O ILE A 19 18.786 6.015 14.061 1.00 49.49 O ATOM 292 CB ILE A 19 19.095 3.550 11.881 1.00 49.91 C ATOM 293 CG1 ILE A 19 18.745 2.077 11.657 1.00 49.82 C ATOM 294 CG2 ILE A 19 20.410 3.678 12.635 1.00 49.73 C ATOM 295 CD1 ILE A 19 18.495 1.307 12.934 1.00 49.73 C ATOM 0 H ILE A 19 16.818 4.292 10.891 1.00 49.53 H new ATOM 0 HA ILE A 19 17.789 3.735 13.585 1.00 50.07 H new ATOM 0 HB ILE A 19 19.209 4.029 10.909 1.00 49.91 H new ATOM 0 HG12 ILE A 19 17.857 2.016 11.028 1.00 49.82 H new ATOM 0 HG13 ILE A 19 19.558 1.600 11.109 1.00 49.82 H new ATOM 0 HG21 ILE A 19 21.199 3.170 12.080 1.00 49.73 H new ATOM 0 HG22 ILE A 19 20.665 4.732 12.746 1.00 49.73 H new ATOM 0 HG23 ILE A 19 20.310 3.224 13.621 1.00 49.73 H new ATOM 0 HD11 ILE A 19 18.253 0.272 12.693 1.00 49.73 H new ATOM 0 HD12 ILE A 19 19.389 1.335 13.557 1.00 49.73 H new ATOM 0 HD13 ILE A 19 17.662 1.758 13.474 1.00 49.73 H new ATOM 307 N VAL A 20 18.292 6.553 11.932 1.00 49.53 N ATOM 308 CA VAL A 20 18.832 7.904 12.025 1.00 50.07 C ATOM 309 C VAL A 20 17.816 8.863 12.633 1.00 50.51 C ATOM 310 O VAL A 20 18.175 9.931 13.128 1.00 49.49 O ATOM 311 CB VAL A 20 19.264 8.436 10.645 1.00 49.91 C ATOM 312 CG1 VAL A 20 20.341 7.545 10.044 1.00 49.73 C ATOM 313 CG2 VAL A 20 18.066 8.526 9.711 1.00 49.73 C ATOM 0 H VAL A 20 17.847 6.337 11.040 1.00 49.53 H new ATOM 0 HA VAL A 20 19.707 7.849 12.673 1.00 50.07 H new ATOM 0 HB VAL A 20 19.677 9.436 10.775 1.00 49.91 H new ATOM 0 HG11 VAL A 20 20.634 7.935 9.070 1.00 49.73 H new ATOM 0 HG12 VAL A 20 21.208 7.527 10.704 1.00 49.73 H new ATOM 0 HG13 VAL A 20 19.953 6.533 9.928 1.00 49.73 H new ATOM 0 HG21 VAL A 20 18.389 8.904 8.741 1.00 49.73 H new ATOM 0 HG22 VAL A 20 17.626 7.536 9.587 1.00 49.73 H new ATOM 0 HG23 VAL A 20 17.324 9.203 10.135 1.00 49.73 H new