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) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.0149 K(o=-0.015,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 11 11.389 -0.375 1.921 1.00 49.71 N ATOM 150 CA PRO A 11 11.623 -0.990 3.223 1.00 50.02 C ATOM 151 C PRO A 11 13.053 -0.760 3.692 1.00 50.51 C ATOM 152 O PRO A 11 13.306 -0.593 4.886 1.00 49.49 O ATOM 153 CB PRO A 11 11.322 -2.480 2.993 1.00 49.82 C ATOM 154 CG PRO A 11 10.307 -2.505 1.885 1.00 49.82 C ATOM 155 CD PRO A 11 11.052 -1.366 0.892 1.00 50.00 C ATOM 0 HA PRO A 11 10.999 -0.565 4.009 1.00 50.02 H new ATOM 0 HB2 PRO A 11 12.223 -3.026 2.715 1.00 49.82 H new ATOM 0 HB3 PRO A 11 10.931 -2.948 3.897 1.00 49.82 H new ATOM 0 HG2 PRO A 11 10.208 -3.484 1.416 1.00 49.82 H new ATOM 0 HG3 PRO A 11 9.311 -2.205 2.209 1.00 49.82 H new ATOM 0 HD2 PRO A 11 11.930 -1.760 0.379 1.00 50.00 H new ATOM 0 HD3 PRO A 11 10.385 -0.971 0.125 1.00 50.00 H new ATOM 163 N VAL A 12 13.986 -0.751 2.748 1.00 49.53 N ATOM 164 CA VAL A 12 15.396 -0.548 3.064 1.00 50.07 C ATOM 165 C VAL A 12 15.658 0.884 3.512 1.00 50.51 C ATOM 166 O VAL A 12 16.361 1.118 4.495 1.00 49.49 O ATOM 167 CB VAL A 12 16.298 -0.873 1.859 1.00 49.91 C ATOM 168 CG1 VAL A 12 17.738 -0.477 2.150 1.00 49.73 C ATOM 169 CG2 VAL A 12 16.214 -2.352 1.513 1.00 49.73 C ATOM 0 H VAL A 12 13.792 -0.882 1.755 1.00 49.53 H new ATOM 0 HA VAL A 12 15.637 -1.230 3.879 1.00 50.07 H new ATOM 0 HB VAL A 12 15.947 -0.298 1.002 1.00 49.91 H new ATOM 0 HG11 VAL A 12 18.362 -0.714 1.288 1.00 49.73 H new ATOM 0 HG12 VAL A 12 17.788 0.593 2.351 1.00 49.73 H new ATOM 0 HG13 VAL A 12 18.098 -1.026 3.020 1.00 49.73 H new ATOM 0 HG21 VAL A 12 16.858 -2.563 0.659 1.00 49.73 H new ATOM 0 HG22 VAL A 12 16.539 -2.945 2.368 1.00 49.73 H new ATOM 0 HG23 VAL A 12 15.185 -2.609 1.264 1.00 49.73 H new ATOM 179 N VAL A 13 15.090 1.839 2.784 1.00 49.53 N ATOM 180 CA VAL A 13 15.224 3.249 3.132 1.00 50.07 C ATOM 181 C VAL A 13 14.538 3.557 4.456 1.00 50.51 C ATOM 182 O VAL A 13 15.038 4.346 5.258 1.00 49.49 O ATOM 183 CB VAL A 13 14.638 4.160 2.037 1.00 49.91 C ATOM 184 CG1 VAL A 13 14.618 5.608 2.503 1.00 49.73 C ATOM 185 CG2 VAL A 13 15.438 4.028 0.749 1.00 49.73 C ATOM 0 H VAL A 13 14.532 1.662 1.949 1.00 49.53 H new ATOM 0 HA VAL A 13 16.291 3.449 3.225 1.00 50.07 H new ATOM 0 HB VAL A 13 13.613 3.846 1.841 1.00 49.91 H new ATOM 0 HG11 VAL A 13 14.201 6.237 1.717 1.00 49.73 H new ATOM 0 HG12 VAL A 13 14.004 5.693 3.400 1.00 49.73 H new ATOM 0 HG13 VAL A 13 15.634 5.932 2.727 1.00 49.73 H new ATOM 0 HG21 VAL A 13 15.010 4.679 -0.014 1.00 49.73 H new ATOM 0 HG22 VAL A 13 16.473 4.316 0.932 1.00 49.73 H new ATOM 0 HG23 VAL A 13 15.405 2.994 0.404 1.00 49.73 H new ATOM 195 N HIS A 14 13.387 2.930 4.680 1.00 49.53 N ATOM 196 CA HIS A 14 12.646 3.109 5.923 1.00 50.07 C ATOM 197 C HIS A 14 13.426 2.563 7.112 1.00 50.51 C ATOM 198 O HIS A 14 13.438 3.163 8.187 1.00 49.49 O ATOM 199 CB HIS A 14 11.276 2.430 5.839 1.00 49.92 C ATOM 200 CG HIS A 14 10.422 2.644 7.049 1.00 50.22 C ATOM 201 ND1 HIS A 14 9.871 3.869 7.363 1.00 49.30 N ATOM 202 CD2 HIS A 14 10.026 1.793 8.024 1.00 49.95 C ATOM 203 CE1 HIS A 14 9.171 3.760 8.478 1.00 50.25 C ATOM 204 NE2 HIS A 14 9.250 2.511 8.900 1.00 49.64 N ATOM 0 H HIS A 14 12.947 2.293 4.016 1.00 49.53 H new ATOM 0 HA HIS A 14 12.501 4.179 6.070 1.00 50.07 H new ATOM 0 HB2 HIS A 14 10.748 2.805 4.962 1.00 49.92 H new ATOM 0 HB3 HIS A 14 11.420 1.360 5.691 1.00 49.92 H new ATOM 0 HD2 HIS A 14 10.274 0.745 8.099 1.00 49.95 H new ATOM 0 HE1 HIS A 14 8.626 4.557 8.962 1.00 50.25 H new ATOM 0 HE2 HIS A 14 8.807 2.140 9.740 1.00 49.64 H new ATOM 212 N PHE A 15 14.074 1.420 6.914 1.00 49.53 N ATOM 213 CA PHE A 15 14.978 0.868 7.917 1.00 50.07 C ATOM 214 C PHE A 15 16.070 1.864 8.282 1.00 50.51 C ATOM 215 O PHE A 15 16.349 2.090 9.460 1.00 49.49 O ATOM 216 CB PHE A 15 15.601 -0.436 7.415 1.00 49.82 C ATOM 217 CG PHE A 15 16.607 -1.029 8.358 1.00 50.00 C ATOM 218 CD1 PHE A 15 16.197 -1.687 9.509 1.00 49.88 C ATOM 219 CD2 PHE A 15 17.966 -0.931 8.099 1.00 49.88 C ATOM 220 CE1 PHE A 15 17.122 -2.234 10.378 1.00 49.88 C ATOM 221 CE2 PHE A 15 18.893 -1.477 8.966 1.00 49.88 C ATOM 222 CZ PHE A 15 18.469 -2.129 10.107 1.00 49.88 C ATOM 0 H PHE A 15 13.990 0.857 6.067 1.00 49.53 H new ATOM 0 HA PHE A 15 14.395 0.660 8.814 1.00 50.07 H new ATOM 0 HB2 PHE A 15 14.808 -1.163 7.240 1.00 49.82 H new ATOM 0 HB3 PHE A 15 16.082 -0.252 6.454 1.00 49.82 H new ATOM 0 HD1 PHE A 15 15.143 -1.773 9.728 1.00 49.88 H new ATOM 0 HD2 PHE A 15 18.304 -0.422 7.209 1.00 49.88 H new ATOM 0 HE1 PHE A 15 16.789 -2.744 11.270 1.00 49.88 H new ATOM 0 HE2 PHE A 15 19.948 -1.394 8.751 1.00 49.88 H new ATOM 0 HZ PHE A 15 19.192 -2.556 10.786 1.00 49.88 H new ATOM 232 N PHE A 16 16.685 2.460 7.266 1.00 49.53 N ATOM 233 CA PHE A 16 17.658 3.525 7.477 1.00 50.07 C ATOM 234 C PHE A 16 17.055 4.669 8.283 1.00 50.51 C ATOM 235 O PHE A 16 17.657 5.145 9.246 1.00 49.49 O ATOM 236 CB PHE A 16 18.180 4.045 6.136 1.00 49.82 C ATOM 237 CG PHE A 16 19.091 5.232 6.260 1.00 50.00 C ATOM 238 CD1 PHE A 16 20.423 5.070 6.615 1.00 49.88 C ATOM 239 CD2 PHE A 16 18.620 6.514 6.023 1.00 49.88 C ATOM 240 CE1 PHE A 16 21.262 6.161 6.730 1.00 49.88 C ATOM 241 CE2 PHE A 16 19.457 7.608 6.135 1.00 49.88 C ATOM 242 CZ PHE A 16 20.780 7.431 6.489 1.00 49.88 C ATOM 0 H PHE A 16 16.526 2.223 6.287 1.00 49.53 H new ATOM 0 HA PHE A 16 18.491 3.110 8.045 1.00 50.07 H new ATOM 0 HB2 PHE A 16 18.713 3.241 5.628 1.00 49.82 H new ATOM 0 HB3 PHE A 16 17.332 4.314 5.506 1.00 49.82 H new ATOM 0 HD1 PHE A 16 20.808 4.079 6.804 1.00 49.88 H new ATOM 0 HD2 PHE A 16 17.586 6.660 5.747 1.00 49.88 H new ATOM 0 HE1 PHE A 16 22.296 6.020 7.009 1.00 49.88 H new ATOM 0 HE2 PHE A 16 19.077 8.601 5.946 1.00 49.88 H new ATOM 0 HZ PHE A 16 21.436 8.285 6.577 1.00 49.88 H new ATOM 252 N LYS A 17 15.866 5.106 7.884 1.00 49.53 N ATOM 253 CA LYS A 17 15.180 6.193 8.570 1.00 50.07 C ATOM 254 C LYS A 17 14.907 5.842 10.027 1.00 50.51 C ATOM 255 O LYS A 17 14.934 6.709 10.901 1.00 49.49 O ATOM 256 CB LYS A 17 13.870 6.534 7.858 1.00 49.82 C ATOM 257 CG LYS A 17 14.046 7.269 6.536 1.00 49.82 C ATOM 258 CD LYS A 17 12.703 7.666 5.941 1.00 49.82 C ATOM 259 CE LYS A 17 12.877 8.419 4.630 1.00 50.21 C ATOM 260 NZ LYS A 17 11.578 8.904 4.089 1.00 49.70 N1+ ATOM 0 H LYS A 17 15.357 4.723 7.087 1.00 49.53 H new ATOM 0 HA LYS A 17 15.834 7.065 8.547 1.00 50.07 H new ATOM 0 HB2 LYS A 17 13.318 5.612 7.676 1.00 49.82 H new ATOM 0 HB3 LYS A 17 13.259 7.146 8.521 1.00 49.82 H new ATOM 0 HG2 LYS A 17 14.655 8.160 6.691 1.00 49.82 H new ATOM 0 HG3 LYS A 17 14.584 6.633 5.833 1.00 49.82 H new ATOM 0 HD2 LYS A 17 12.100 6.774 5.773 1.00 49.82 H new ATOM 0 HD3 LYS A 17 12.159 8.289 6.651 1.00 49.82 H new ATOM 0 HE2 LYS A 17 13.544 9.267 4.785 1.00 50.21 H new ATOM 0 HE3 LYS A 17 13.354 7.767 3.898 1.00 50.21 H new ATOM 0 HZ1 LYS A 17 11.742 9.411 3.196 1.00 49.70 H new ATOM 0 HZ2 LYS A 17 10.949 8.094 3.917 1.00 49.70 H new ATOM 0 HZ3 LYS A 17 11.134 9.547 4.776 1.00 49.70 H new ATOM 274 N ASN A 18 14.646 4.565 10.283 1.00 49.53 N ATOM 275 CA ASN A 18 14.420 4.086 11.642 1.00 50.07 C ATOM 276 C ASN A 18 15.655 4.288 12.510 1.00 50.51 C ATOM 277 O ASN A 18 15.548 4.562 13.705 1.00 49.49 O ATOM 278 CB ASN A 18 14.003 2.627 11.654 1.00 49.82 C ATOM 279 CG ASN A 18 12.590 2.397 11.193 1.00 50.55 C ATOM 280 OD1 ASN A 18 11.751 3.303 11.224 1.00 49.45 O ATOM 281 ND2 ASN A 18 12.304 1.169 10.842 1.00 49.38 N ATOM 0 H ASN A 18 14.586 3.842 9.566 1.00 49.53 H new ATOM 0 HA ASN A 18 13.605 4.677 12.060 1.00 50.07 H new ATOM 0 HB2 ASN A 18 14.681 2.060 11.016 1.00 49.82 H new ATOM 0 HB3 ASN A 18 14.114 2.235 12.665 1.00 49.82 H new ATOM 0 HD21 ASN A 18 11.350 0.923 10.577 1.00 49.38 H new ATOM 0 HD22 ASN A 18 13.035 0.458 10.833 1.00 49.38 H new ATOM 288 N ILE A 19 16.829 4.153 11.901 1.00 49.53 N ATOM 289 CA ILE A 19 18.087 4.274 12.627 1.00 50.07 C ATOM 290 C ILE A 19 18.398 5.730 12.951 1.00 50.51 C ATOM 291 O ILE A 19 18.742 6.064 14.085 1.00 49.49 O ATOM 292 CB ILE A 19 19.260 3.673 11.830 1.00 49.91 C ATOM 293 CG1 ILE A 19 19.089 2.158 11.691 1.00 49.82 C ATOM 294 CG2 ILE A 19 20.583 4.004 12.501 1.00 49.73 C ATOM 295 CD1 ILE A 19 20.041 1.525 10.701 1.00 49.73 C ATOM 0 H ILE A 19 16.935 3.959 10.905 1.00 49.53 H new ATOM 0 HA ILE A 19 17.968 3.716 13.556 1.00 50.07 H new ATOM 0 HB ILE A 19 19.263 4.112 10.832 1.00 49.91 H new ATOM 0 HG12 ILE A 19 19.233 1.694 12.667 1.00 49.82 H new ATOM 0 HG13 ILE A 19 18.065 1.944 11.384 1.00 49.82 H new ATOM 0 HG21 ILE A 19 21.401 3.572 11.925 1.00 49.73 H new ATOM 0 HG22 ILE A 19 20.705 5.086 12.550 1.00 49.73 H new ATOM 0 HG23 ILE A 19 20.592 3.592 13.510 1.00 49.73 H new ATOM 0 HD11 ILE A 19 19.860 0.451 10.657 1.00 49.73 H new ATOM 0 HD12 ILE A 19 19.882 1.960 9.714 1.00 49.73 H new ATOM 0 HD13 ILE A 19 21.068 1.707 11.017 1.00 49.73 H new ATOM 307 N VAL A 20 18.276 6.592 11.947 1.00 49.53 N ATOM 308 CA VAL A 20 18.710 7.979 12.072 1.00 50.07 C ATOM 309 C VAL A 20 17.577 8.868 12.569 1.00 50.51 C ATOM 310 O VAL A 20 17.814 9.962 13.082 1.00 49.49 O ATOM 311 CB VAL A 20 19.232 8.531 10.732 1.00 49.91 C ATOM 312 CG1 VAL A 20 20.388 7.684 10.221 1.00 49.73 C ATOM 313 CG2 VAL A 20 18.113 8.579 9.703 1.00 49.73 C ATOM 0 H VAL A 20 17.880 6.355 11.037 1.00 49.53 H new ATOM 0 HA VAL A 20 19.522 7.989 12.799 1.00 50.07 H new ATOM 0 HB VAL A 20 19.594 9.546 10.896 1.00 49.91 H new ATOM 0 HG11 VAL A 20 20.744 8.088 9.274 1.00 49.73 H new ATOM 0 HG12 VAL A 20 21.199 7.698 10.949 1.00 49.73 H new ATOM 0 HG13 VAL A 20 20.050 6.658 10.074 1.00 49.73 H new ATOM 0 HG21 VAL A 20 18.500 8.972 8.763 1.00 49.73 H new ATOM 0 HG22 VAL A 20 17.722 7.574 9.543 1.00 49.73 H new ATOM 0 HG23 VAL A 20 17.314 9.226 10.065 1.00 49.73 H new