USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 109 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 11 HIS : no HD1:sc= -2.48 K(o=-2.5,f=-3.7!) USER MOD Single : A 17 HIS : no HD1:sc= -0.194 K(o=-0.19,f=-0.91) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 22 ASN : amide:sc= -9.98! C(o=-10!,f=-20!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.934 12.116 -2.124 1.00 0.00 N ATOM 120 CA GLY A 8 54.788 12.254 -0.713 1.00 0.00 C ATOM 121 C GLY A 8 53.389 11.927 -0.243 1.00 0.00 C ATOM 122 O GLY A 8 52.560 12.812 -0.034 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.499 11.598 -0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 8 55.036 13.275 -0.423 1.00 0.00 H new ATOM 126 N ALA A 9 53.139 10.632 -0.081 1.00 0.00 N ATOM 127 CA ALA A 9 51.841 10.152 0.365 1.00 0.00 C ATOM 128 C ALA A 9 50.750 10.553 -0.624 1.00 0.00 C ATOM 129 O ALA A 9 49.861 11.334 -0.293 1.00 0.00 O ATOM 130 CB ALA A 9 51.525 10.707 1.746 1.00 0.00 C ATOM 0 H ALA A 9 53.823 9.895 -0.253 1.00 0.00 H new ATOM 0 HA ALA A 9 51.875 9.064 0.419 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.551 10.342 2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 9 52.289 10.382 2.452 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.509 11.796 1.705 1.00 0.00 H new ATOM 136 N ILE A 10 50.833 10.001 -1.839 1.00 0.00 N ATOM 137 CA ILE A 10 49.860 10.281 -2.905 1.00 0.00 C ATOM 138 C ILE A 10 49.352 11.729 -2.849 1.00 0.00 C ATOM 139 O ILE A 10 48.253 11.999 -2.367 1.00 0.00 O ATOM 140 CB ILE A 10 48.653 9.300 -2.844 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.173 9.142 -1.389 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.069 7.923 -3.383 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.903 8.277 -1.331 1.00 0.00 C ATOM 0 H ILE A 10 51.571 9.352 -2.112 1.00 0.00 H new ATOM 0 HA ILE A 10 50.384 10.137 -3.850 1.00 0.00 H new ATOM 0 HB ILE A 10 47.845 9.705 -3.454 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.959 8.685 -0.788 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.972 10.123 -0.958 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.219 7.242 -3.337 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.399 8.022 -4.417 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.884 7.527 -2.778 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.578 8.176 -0.295 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.113 8.751 -1.914 1.00 0.00 H new ATOM 0 HD13 ILE A 10 47.116 7.290 -1.742 1.00 0.00 H new ATOM 155 N HIS A 11 50.167 12.651 -3.361 1.00 0.00 N ATOM 156 CA HIS A 11 49.810 14.072 -3.388 1.00 0.00 C ATOM 157 C HIS A 11 49.148 14.504 -2.081 1.00 0.00 C ATOM 158 O HIS A 11 48.449 15.516 -2.032 1.00 0.00 O ATOM 159 CB HIS A 11 48.865 14.344 -4.558 1.00 0.00 C ATOM 160 CG HIS A 11 48.704 15.829 -4.747 1.00 0.00 C ATOM 161 ND1 HIS A 11 49.458 16.750 -4.036 1.00 0.00 N ATOM 162 CD2 HIS A 11 47.883 16.567 -5.565 1.00 0.00 C ATOM 163 CE1 HIS A 11 49.079 17.978 -4.436 1.00 0.00 C ATOM 164 NE2 HIS A 11 48.122 17.923 -5.365 1.00 0.00 N ATOM 0 H HIS A 11 51.080 12.440 -3.763 1.00 0.00 H new ATOM 0 HA HIS A 11 50.726 14.649 -3.511 1.00 0.00 H new ATOM 0 HB2 HIS A 11 49.259 13.893 -5.469 1.00 0.00 H new ATOM 0 HB3 HIS A 11 47.895 13.885 -4.369 1.00 0.00 H new ATOM 0 HD2 HIS A 11 47.162 16.157 -6.257 1.00 0.00 H new ATOM 0 HE1 HIS A 11 49.498 18.896 -4.052 1.00 0.00 H new ATOM 0 HE2 HIS A 11 47.664 18.707 -5.829 1.00 0.00 H new ATOM 172 N GLY A 12 49.377 13.730 -1.029 1.00 0.00 N ATOM 173 CA GLY A 12 48.807 14.033 0.270 1.00 0.00 C ATOM 174 C GLY A 12 47.305 14.225 0.200 1.00 0.00 C ATOM 175 O GLY A 12 46.816 15.354 0.157 1.00 0.00 O ATOM 0 H GLY A 12 49.954 12.889 -1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.037 13.225 0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.270 14.936 0.667 1.00 0.00 H new ATOM 179 N GLY A 13 46.569 13.117 0.190 1.00 0.00 N ATOM 180 CA GLY A 13 45.119 13.177 0.126 1.00 0.00 C ATOM 181 C GLY A 13 44.639 14.136 -0.943 1.00 0.00 C ATOM 182 O GLY A 13 44.232 15.260 -0.649 1.00 0.00 O ATOM 0 H GLY A 13 46.954 12.173 0.225 1.00 0.00 H new ATOM 0 HA2 GLY A 13 44.723 12.182 -0.075 1.00 0.00 H new ATOM 0 HA3 GLY A 13 44.726 13.487 1.094 1.00 0.00 H new ATOM 186 N ARG A 14 44.684 13.686 -2.190 1.00 0.00 N ATOM 187 CA ARG A 14 44.248 14.511 -3.309 1.00 0.00 C ATOM 188 C ARG A 14 44.201 13.674 -4.587 1.00 0.00 C ATOM 189 O ARG A 14 43.152 13.539 -5.213 1.00 0.00 O ATOM 190 CB ARG A 14 45.206 15.702 -3.486 1.00 0.00 C ATOM 191 CG ARG A 14 44.524 16.829 -4.287 1.00 0.00 C ATOM 192 CD ARG A 14 43.413 17.513 -3.460 1.00 0.00 C ATOM 193 NE ARG A 14 43.329 18.948 -3.851 1.00 0.00 N ATOM 194 CZ ARG A 14 42.822 19.281 -5.006 1.00 0.00 C ATOM 195 NH1 ARG A 14 43.457 18.985 -6.107 1.00 0.00 N ATOM 196 NH2 ARG A 14 41.681 19.911 -5.060 1.00 0.00 N ATOM 0 H ARG A 14 45.017 12.758 -2.452 1.00 0.00 H new ATOM 0 HA ARG A 14 43.248 14.892 -3.103 1.00 0.00 H new ATOM 0 HB2 ARG A 14 45.514 16.077 -2.510 1.00 0.00 H new ATOM 0 HB3 ARG A 14 46.109 15.376 -4.002 1.00 0.00 H new ATOM 0 HG2 ARG A 14 45.268 17.569 -4.583 1.00 0.00 H new ATOM 0 HG3 ARG A 14 44.099 16.420 -5.204 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.457 17.019 -3.633 1.00 0.00 H new ATOM 0 HD3 ARG A 14 43.629 17.425 -2.395 1.00 0.00 H new ATOM 0 HE ARG A 14 43.668 19.670 -3.216 1.00 0.00 H new ATOM 0 HH11 ARG A 14 44.350 18.493 -6.064 1.00 0.00 H new ATOM 0 HH12 ARG A 14 43.061 19.245 -7.010 1.00 0.00 H new ATOM 0 HH21 ARG A 14 41.185 20.143 -4.199 1.00 0.00 H new ATOM 0 HH22 ARG A 14 41.284 20.171 -5.963 1.00 0.00 H new ATOM 210 N PHE A 15 45.346 13.103 -4.959 1.00 0.00 N ATOM 211 CA PHE A 15 45.432 12.269 -6.164 1.00 0.00 C ATOM 212 C PHE A 15 44.240 11.317 -6.239 1.00 0.00 C ATOM 213 O PHE A 15 43.678 11.084 -7.309 1.00 0.00 O ATOM 214 CB PHE A 15 46.743 11.468 -6.152 1.00 0.00 C ATOM 215 CG PHE A 15 47.010 10.881 -7.525 1.00 0.00 C ATOM 216 CD1 PHE A 15 47.277 11.740 -8.615 1.00 0.00 C ATOM 217 CD2 PHE A 15 46.995 9.480 -7.720 1.00 0.00 C ATOM 218 CE1 PHE A 15 47.529 11.200 -9.895 1.00 0.00 C ATOM 219 CE2 PHE A 15 47.246 8.942 -9.002 1.00 0.00 C ATOM 220 CZ PHE A 15 47.512 9.803 -10.089 1.00 0.00 C ATOM 0 H PHE A 15 46.224 13.200 -4.449 1.00 0.00 H new ATOM 0 HA PHE A 15 45.416 12.917 -7.040 1.00 0.00 H new ATOM 0 HB2 PHE A 15 47.570 12.114 -5.858 1.00 0.00 H new ATOM 0 HB3 PHE A 15 46.683 10.670 -5.412 1.00 0.00 H new ATOM 0 HD1 PHE A 15 47.288 12.810 -8.469 1.00 0.00 H new ATOM 0 HD2 PHE A 15 46.792 8.821 -6.889 1.00 0.00 H new ATOM 0 HE1 PHE A 15 47.735 11.857 -10.727 1.00 0.00 H new ATOM 0 HE2 PHE A 15 47.234 7.872 -9.151 1.00 0.00 H new ATOM 0 HZ PHE A 15 47.703 9.392 -11.069 1.00 0.00 H new ATOM 230 N ILE A 16 43.853 10.793 -5.080 1.00 0.00 N ATOM 231 CA ILE A 16 42.710 9.886 -4.973 1.00 0.00 C ATOM 232 C ILE A 16 42.002 10.164 -3.652 1.00 0.00 C ATOM 233 O ILE A 16 41.906 9.302 -2.779 1.00 0.00 O ATOM 234 CB ILE A 16 43.150 8.403 -5.020 1.00 0.00 C ATOM 235 CG1 ILE A 16 44.361 8.198 -4.098 1.00 0.00 C ATOM 236 CG2 ILE A 16 43.527 8.020 -6.457 1.00 0.00 C ATOM 237 CD1 ILE A 16 44.844 6.740 -4.169 1.00 0.00 C ATOM 0 H ILE A 16 44.318 10.982 -4.192 1.00 0.00 H new ATOM 0 HA ILE A 16 42.044 10.059 -5.818 1.00 0.00 H new ATOM 0 HB ILE A 16 42.327 7.772 -4.684 1.00 0.00 H new ATOM 0 HG12 ILE A 16 45.168 8.870 -4.391 1.00 0.00 H new ATOM 0 HG13 ILE A 16 44.093 8.450 -3.072 1.00 0.00 H new ATOM 0 HG21 ILE A 16 43.836 6.975 -6.486 1.00 0.00 H new ATOM 0 HG22 ILE A 16 42.665 8.162 -7.109 1.00 0.00 H new ATOM 0 HG23 ILE A 16 44.348 8.651 -6.798 1.00 0.00 H new ATOM 0 HD11 ILE A 16 45.703 6.609 -3.511 1.00 0.00 H new ATOM 0 HD12 ILE A 16 44.040 6.075 -3.854 1.00 0.00 H new ATOM 0 HD13 ILE A 16 45.132 6.502 -5.193 1.00 0.00 H new ATOM 249 N HIS A 17 41.514 11.393 -3.524 1.00 0.00 N ATOM 250 CA HIS A 17 40.817 11.829 -2.315 1.00 0.00 C ATOM 251 C HIS A 17 39.826 12.925 -2.669 1.00 0.00 C ATOM 252 O HIS A 17 38.628 12.787 -2.424 1.00 0.00 O ATOM 253 CB HIS A 17 41.820 12.356 -1.290 1.00 0.00 C ATOM 254 CG HIS A 17 41.117 12.619 0.014 1.00 0.00 C ATOM 255 ND1 HIS A 17 40.383 13.774 0.238 1.00 0.00 N ATOM 256 CD2 HIS A 17 41.028 11.888 1.172 1.00 0.00 C ATOM 257 CE1 HIS A 17 39.889 13.704 1.486 1.00 0.00 C ATOM 258 NE2 HIS A 17 40.252 12.574 2.100 1.00 0.00 N ATOM 0 H HIS A 17 41.588 12.110 -4.246 1.00 0.00 H new ATOM 0 HA HIS A 17 40.285 10.980 -1.885 1.00 0.00 H new ATOM 0 HB2 HIS A 17 42.621 11.631 -1.143 1.00 0.00 H new ATOM 0 HB3 HIS A 17 42.283 13.272 -1.657 1.00 0.00 H new ATOM 0 HD2 HIS A 17 41.490 10.926 1.338 1.00 0.00 H new ATOM 0 HE1 HIS A 17 39.274 14.468 1.938 1.00 0.00 H new ATOM 0 HE2 HIS A 17 40.012 12.278 3.046 1.00 0.00 H new ATOM 266 N GLY A 18 40.319 13.999 -3.290 1.00 0.00 N ATOM 267 CA GLY A 18 39.430 15.066 -3.705 1.00 0.00 C ATOM 268 C GLY A 18 38.409 14.486 -4.644 1.00 0.00 C ATOM 269 O GLY A 18 37.211 14.459 -4.364 1.00 0.00 O ATOM 0 H GLY A 18 41.305 14.144 -3.509 1.00 0.00 H new ATOM 0 HA2 GLY A 18 38.941 15.512 -2.839 1.00 0.00 H new ATOM 0 HA3 GLY A 18 39.992 15.860 -4.197 1.00 0.00 H new ATOM 273 N MET A 19 38.937 13.950 -5.733 1.00 0.00 N ATOM 274 CA MET A 19 38.148 13.263 -6.744 1.00 0.00 C ATOM 275 C MET A 19 38.997 13.040 -7.973 1.00 0.00 C ATOM 276 O MET A 19 38.942 13.800 -8.940 1.00 0.00 O ATOM 277 CB MET A 19 36.799 13.983 -7.064 1.00 0.00 C ATOM 278 CG MET A 19 35.610 13.183 -6.506 1.00 0.00 C ATOM 279 SD MET A 19 35.339 11.716 -7.530 1.00 0.00 S ATOM 280 CE MET A 19 33.786 11.188 -6.764 1.00 0.00 C ATOM 0 H MET A 19 39.935 13.980 -5.942 1.00 0.00 H new ATOM 0 HA MET A 19 37.851 12.293 -6.344 1.00 0.00 H new ATOM 0 HB2 MET A 19 36.804 14.984 -6.633 1.00 0.00 H new ATOM 0 HB3 MET A 19 36.691 14.101 -8.142 1.00 0.00 H new ATOM 0 HG2 MET A 19 35.807 12.889 -5.475 1.00 0.00 H new ATOM 0 HG3 MET A 19 34.714 13.803 -6.495 1.00 0.00 H new ATOM 0 HE1 MET A 19 33.430 10.280 -7.251 1.00 0.00 H new ATOM 0 HE2 MET A 19 33.951 10.991 -5.705 1.00 0.00 H new ATOM 0 HE3 MET A 19 33.040 11.975 -6.874 1.00 0.00 H new ATOM 290 N ILE A 20 39.840 12.003 -7.891 1.00 0.00 N ATOM 291 CA ILE A 20 40.766 11.713 -8.973 1.00 0.00 C ATOM 292 C ILE A 20 41.655 12.933 -9.079 1.00 0.00 C ATOM 293 O ILE A 20 42.302 13.190 -10.092 1.00 0.00 O ATOM 294 CB ILE A 20 40.030 11.455 -10.316 1.00 0.00 C ATOM 295 CG1 ILE A 20 38.800 10.563 -10.065 1.00 0.00 C ATOM 296 CG2 ILE A 20 40.975 10.746 -11.304 1.00 0.00 C ATOM 297 CD1 ILE A 20 38.131 10.199 -11.396 1.00 0.00 C ATOM 0 H ILE A 20 39.894 11.365 -7.097 1.00 0.00 H new ATOM 0 HA ILE A 20 41.332 10.805 -8.767 1.00 0.00 H new ATOM 0 HB ILE A 20 39.714 12.409 -10.738 1.00 0.00 H new ATOM 0 HG12 ILE A 20 39.100 9.656 -9.540 1.00 0.00 H new ATOM 0 HG13 ILE A 20 38.089 11.083 -9.422 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.452 10.568 -12.244 1.00 0.00 H new ATOM 0 HG22 ILE A 20 41.847 11.373 -11.487 1.00 0.00 H new ATOM 0 HG23 ILE A 20 41.295 9.794 -10.881 1.00 0.00 H new ATOM 0 HD11 ILE A 20 37.263 9.568 -11.206 1.00 0.00 H new ATOM 0 HD12 ILE A 20 37.814 11.109 -11.905 1.00 0.00 H new ATOM 0 HD13 ILE A 20 38.840 9.660 -12.024 1.00 0.00 H new ATOM 309 N GLN A 21 41.586 13.713 -7.994 1.00 0.00 N ATOM 310 CA GLN A 21 42.287 14.990 -7.867 1.00 0.00 C ATOM 311 C GLN A 21 41.282 16.043 -8.263 1.00 0.00 C ATOM 312 O GLN A 21 41.608 17.061 -8.872 1.00 0.00 O ATOM 313 CB GLN A 21 43.544 15.072 -8.762 1.00 0.00 C ATOM 314 CG GLN A 21 44.485 16.169 -8.244 1.00 0.00 C ATOM 315 CD GLN A 21 45.543 16.490 -9.304 1.00 0.00 C ATOM 316 OE1 GLN A 21 46.004 15.610 -10.003 1.00 0.00 O ATOM 317 NE2 GLN A 21 45.947 17.722 -9.453 1.00 0.00 N ATOM 0 H GLN A 21 41.034 13.470 -7.171 1.00 0.00 H new ATOM 0 HA GLN A 21 42.651 15.124 -6.848 1.00 0.00 H new ATOM 0 HB2 GLN A 21 44.060 14.112 -8.768 1.00 0.00 H new ATOM 0 HB3 GLN A 21 43.255 15.285 -9.791 1.00 0.00 H new ATOM 0 HG2 GLN A 21 43.915 17.066 -8.003 1.00 0.00 H new ATOM 0 HG3 GLN A 21 44.968 15.842 -7.323 1.00 0.00 H new ATOM 0 HE21 GLN A 21 45.559 18.460 -8.866 1.00 0.00 H new ATOM 0 HE22 GLN A 21 46.650 17.946 -10.157 1.00 0.00 H new ATOM 326 N ASN A 22 40.028 15.737 -7.929 1.00 0.00 N ATOM 327 CA ASN A 22 38.907 16.593 -8.258 1.00 0.00 C ATOM 328 C ASN A 22 39.042 17.095 -9.679 1.00 0.00 C ATOM 329 O ASN A 22 38.952 18.290 -9.960 1.00 0.00 O ATOM 330 CB ASN A 22 38.790 17.717 -7.242 1.00 0.00 C ATOM 331 CG ASN A 22 40.128 18.444 -7.109 1.00 0.00 C ATOM 332 OD1 ASN A 22 41.028 17.966 -6.448 1.00 0.00 O ATOM 333 ND2 ASN A 22 40.299 19.587 -7.714 1.00 0.00 N ATOM 0 H ASN A 22 39.770 14.889 -7.424 1.00 0.00 H new ATOM 0 HA ASN A 22 37.978 16.025 -8.207 1.00 0.00 H new ATOM 0 HB2 ASN A 22 38.015 18.418 -7.551 1.00 0.00 H new ATOM 0 HB3 ASN A 22 38.488 17.314 -6.275 1.00 0.00 H new ATOM 0 HD21 ASN A 22 41.189 20.079 -7.632 1.00 0.00 H new ATOM 0 HD22 ASN A 22 39.543 19.988 -8.269 1.00 0.00 H new