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= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -3.36! C(o=-3.4!,f=-4.3!) 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) USER MOD Single : A 22 ASN : amide:sc= -3.23! C(o=-3.2!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 55.077 12.293 -2.076 1.00 0.00 N ATOM 120 CA GLY A 8 54.930 12.313 -0.663 1.00 0.00 C ATOM 121 C GLY A 8 53.517 11.991 -0.223 1.00 0.00 C ATOM 122 O GLY A 8 52.711 12.883 0.041 1.00 0.00 O ATOM 0 HA2 GLY A 8 55.618 11.594 -0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 8 55.210 13.297 -0.286 1.00 0.00 H new ATOM 126 N ALA A 9 53.233 10.694 -0.146 1.00 0.00 N ATOM 127 CA ALA A 9 51.921 10.210 0.265 1.00 0.00 C ATOM 128 C ALA A 9 50.823 10.745 -0.646 1.00 0.00 C ATOM 129 O ALA A 9 49.924 11.444 -0.190 1.00 0.00 O ATOM 130 CB ALA A 9 51.646 10.617 1.705 1.00 0.00 C ATOM 0 H ALA A 9 53.901 9.955 -0.365 1.00 0.00 H new ATOM 0 HA ALA A 9 51.922 9.123 0.189 1.00 0.00 H new ATOM 0 HB1 ALA A 9 50.664 10.252 2.005 1.00 0.00 H new ATOM 0 HB2 ALA A 9 52.407 10.188 2.356 1.00 0.00 H new ATOM 0 HB3 ALA A 9 51.670 11.704 1.787 1.00 0.00 H new ATOM 136 N ILE A 10 50.901 10.394 -1.934 1.00 0.00 N ATOM 137 CA ILE A 10 49.908 10.825 -2.931 1.00 0.00 C ATOM 138 C ILE A 10 49.383 12.237 -2.646 1.00 0.00 C ATOM 139 O ILE A 10 48.188 12.438 -2.430 1.00 0.00 O ATOM 140 CB ILE A 10 48.709 9.842 -2.996 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.165 9.578 -1.580 1.00 0.00 C ATOM 142 CG2 ILE A 10 49.164 8.516 -3.621 1.00 0.00 C ATOM 143 CD1 ILE A 10 46.861 8.766 -1.646 1.00 0.00 C ATOM 0 H ILE A 10 51.645 9.809 -2.315 1.00 0.00 H new ATOM 0 HA ILE A 10 50.423 10.831 -3.892 1.00 0.00 H new ATOM 0 HB ILE A 10 47.921 10.284 -3.606 1.00 0.00 H new ATOM 0 HG12 ILE A 10 48.908 9.037 -0.994 1.00 0.00 H new ATOM 0 HG13 ILE A 10 47.985 10.525 -1.071 1.00 0.00 H new ATOM 0 HG21 ILE A 10 48.321 7.827 -3.666 1.00 0.00 H new ATOM 0 HG22 ILE A 10 49.538 8.698 -4.629 1.00 0.00 H new ATOM 0 HG23 ILE A 10 49.957 8.080 -3.013 1.00 0.00 H new ATOM 0 HD11 ILE A 10 46.491 8.589 -0.636 1.00 0.00 H new ATOM 0 HD12 ILE A 10 46.115 9.322 -2.214 1.00 0.00 H new ATOM 0 HD13 ILE A 10 47.052 7.811 -2.135 1.00 0.00 H new ATOM 155 N HIS A 11 50.286 13.210 -2.660 1.00 0.00 N ATOM 156 CA HIS A 11 49.913 14.599 -2.412 1.00 0.00 C ATOM 157 C HIS A 11 49.049 14.709 -1.160 1.00 0.00 C ATOM 158 O HIS A 11 48.156 15.553 -1.080 1.00 0.00 O ATOM 159 CB HIS A 11 49.154 15.162 -3.615 1.00 0.00 C ATOM 160 CG HIS A 11 50.029 15.093 -4.835 1.00 0.00 C ATOM 161 ND1 HIS A 11 50.951 16.084 -5.140 1.00 0.00 N ATOM 162 CD2 HIS A 11 50.138 14.159 -5.836 1.00 0.00 C ATOM 163 CE1 HIS A 11 51.568 15.726 -6.281 1.00 0.00 C ATOM 164 NE2 HIS A 11 51.110 14.561 -6.748 1.00 0.00 N ATOM 0 H HIS A 11 51.279 13.065 -2.840 1.00 0.00 H new ATOM 0 HA HIS A 11 50.825 15.177 -2.259 1.00 0.00 H new ATOM 0 HB2 HIS A 11 48.238 14.595 -3.779 1.00 0.00 H new ATOM 0 HB3 HIS A 11 48.860 16.194 -3.423 1.00 0.00 H new ATOM 0 HD2 HIS A 11 49.558 13.251 -5.905 1.00 0.00 H new ATOM 0 HE1 HIS A 11 52.340 16.310 -6.761 1.00 0.00 H new ATOM 0 HE2 HIS A 11 51.408 14.071 -7.592 1.00 0.00 H new ATOM 172 N GLY A 12 49.325 13.848 -0.187 1.00 0.00 N ATOM 173 CA GLY A 12 48.577 13.849 1.059 1.00 0.00 C ATOM 174 C GLY A 12 47.222 13.183 0.913 1.00 0.00 C ATOM 175 O GLY A 12 46.607 12.788 1.904 1.00 0.00 O ATOM 0 H GLY A 12 50.060 13.143 -0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 12 49.153 13.333 1.827 1.00 0.00 H new ATOM 0 HA3 GLY A 12 48.441 14.876 1.399 1.00 0.00 H new ATOM 179 N GLY A 13 46.754 13.059 -0.325 1.00 0.00 N ATOM 180 CA GLY A 13 45.465 12.438 -0.581 1.00 0.00 C ATOM 181 C GLY A 13 44.941 12.748 -1.957 1.00 0.00 C ATOM 182 O GLY A 13 43.891 13.378 -2.091 1.00 0.00 O ATOM 0 H GLY A 13 47.246 13.379 -1.159 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.556 11.358 -0.465 1.00 0.00 H new ATOM 0 HA3 GLY A 13 44.746 12.779 0.164 1.00 0.00 H new ATOM 186 N ARG A 14 45.648 12.312 -2.998 1.00 0.00 N ATOM 187 CA ARG A 14 45.173 12.585 -4.347 1.00 0.00 C ATOM 188 C ARG A 14 44.917 14.083 -4.477 1.00 0.00 C ATOM 189 O ARG A 14 43.994 14.522 -5.162 1.00 0.00 O ATOM 190 CB ARG A 14 43.907 11.763 -4.588 1.00 0.00 C ATOM 191 CG ARG A 14 44.071 10.366 -3.977 1.00 0.00 C ATOM 192 CD ARG A 14 42.898 9.481 -4.403 1.00 0.00 C ATOM 193 NE ARG A 14 42.886 9.351 -5.887 1.00 0.00 N ATOM 194 CZ ARG A 14 41.877 8.776 -6.483 1.00 0.00 C ATOM 195 NH1 ARG A 14 41.773 7.475 -6.479 1.00 0.00 N ATOM 196 NH2 ARG A 14 40.973 9.502 -7.082 1.00 0.00 N ATOM 0 H ARG A 14 46.520 11.787 -2.937 1.00 0.00 H new ATOM 0 HA ARG A 14 45.910 12.302 -5.099 1.00 0.00 H new ATOM 0 HB2 ARG A 14 43.047 12.265 -4.145 1.00 0.00 H new ATOM 0 HB3 ARG A 14 43.713 11.682 -5.658 1.00 0.00 H new ATOM 0 HG2 ARG A 14 45.012 9.923 -4.304 1.00 0.00 H new ATOM 0 HG3 ARG A 14 44.112 10.436 -2.890 1.00 0.00 H new ATOM 0 HD2 ARG A 14 42.985 8.497 -3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 14 41.959 9.913 -4.058 1.00 0.00 H new ATOM 0 HE ARG A 14 43.666 9.711 -6.437 1.00 0.00 H new ATOM 0 HH11 ARG A 14 42.480 6.908 -6.010 1.00 0.00 H new ATOM 0 HH12 ARG A 14 40.985 7.025 -6.944 1.00 0.00 H new ATOM 0 HH21 ARG A 14 41.055 10.519 -7.084 1.00 0.00 H new ATOM 0 HH22 ARG A 14 40.185 9.053 -7.548 1.00 0.00 H new ATOM 210 N PHE A 15 45.751 14.848 -3.762 1.00 0.00 N ATOM 211 CA PHE A 15 45.644 16.305 -3.724 1.00 0.00 C ATOM 212 C PHE A 15 44.494 16.684 -2.797 1.00 0.00 C ATOM 213 O PHE A 15 44.572 17.647 -2.036 1.00 0.00 O ATOM 214 CB PHE A 15 45.413 16.877 -5.134 1.00 0.00 C ATOM 215 CG PHE A 15 45.889 18.315 -5.199 1.00 0.00 C ATOM 216 CD1 PHE A 15 47.184 18.612 -5.680 1.00 0.00 C ATOM 217 CD2 PHE A 15 45.038 19.358 -4.776 1.00 0.00 C ATOM 218 CE1 PHE A 15 47.627 19.951 -5.737 1.00 0.00 C ATOM 219 CE2 PHE A 15 45.481 20.698 -4.834 1.00 0.00 C ATOM 220 CZ PHE A 15 46.776 20.995 -5.314 1.00 0.00 C ATOM 0 H PHE A 15 46.514 14.474 -3.198 1.00 0.00 H new ATOM 0 HA PHE A 15 46.576 16.728 -3.349 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.946 16.276 -5.870 1.00 0.00 H new ATOM 0 HB3 PHE A 15 44.354 16.825 -5.387 1.00 0.00 H new ATOM 0 HD1 PHE A 15 47.835 17.814 -6.004 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.048 19.132 -4.408 1.00 0.00 H new ATOM 0 HE1 PHE A 15 48.617 20.177 -6.104 1.00 0.00 H new ATOM 0 HE2 PHE A 15 44.829 21.496 -4.511 1.00 0.00 H new ATOM 0 HZ PHE A 15 47.115 22.020 -5.357 1.00 0.00 H new ATOM 230 N ILE A 16 43.435 15.889 -2.874 1.00 0.00 N ATOM 231 CA ILE A 16 42.253 16.084 -2.058 1.00 0.00 C ATOM 232 C ILE A 16 41.253 14.975 -2.406 1.00 0.00 C ATOM 233 O ILE A 16 40.362 14.668 -1.620 1.00 0.00 O ATOM 234 CB ILE A 16 41.644 17.525 -2.276 1.00 0.00 C ATOM 235 CG1 ILE A 16 41.631 18.302 -0.939 1.00 0.00 C ATOM 236 CG2 ILE A 16 40.211 17.478 -2.840 1.00 0.00 C ATOM 237 CD1 ILE A 16 41.208 19.770 -1.158 1.00 0.00 C ATOM 0 H ILE A 16 43.375 15.091 -3.506 1.00 0.00 H new ATOM 0 HA ILE A 16 42.507 16.022 -1.000 1.00 0.00 H new ATOM 0 HB ILE A 16 42.278 18.030 -3.005 1.00 0.00 H new ATOM 0 HG12 ILE A 16 40.944 17.822 -0.242 1.00 0.00 H new ATOM 0 HG13 ILE A 16 42.621 18.269 -0.485 1.00 0.00 H new ATOM 0 HG21 ILE A 16 39.838 18.494 -2.971 1.00 0.00 H new ATOM 0 HG22 ILE A 16 40.215 16.966 -3.802 1.00 0.00 H new ATOM 0 HG23 ILE A 16 39.564 16.941 -2.146 1.00 0.00 H new ATOM 0 HD11 ILE A 16 41.207 20.295 -0.203 1.00 0.00 H new ATOM 0 HD12 ILE A 16 41.910 20.254 -1.837 1.00 0.00 H new ATOM 0 HD13 ILE A 16 40.208 19.800 -1.590 1.00 0.00 H new ATOM 249 N HIS A 17 41.435 14.377 -3.597 1.00 0.00 N ATOM 250 CA HIS A 17 40.556 13.281 -4.066 1.00 0.00 C ATOM 251 C HIS A 17 40.704 13.048 -5.596 1.00 0.00 C ATOM 252 O HIS A 17 39.707 12.847 -6.290 1.00 0.00 O ATOM 253 CB HIS A 17 39.064 13.589 -3.700 1.00 0.00 C ATOM 254 CG HIS A 17 38.668 12.878 -2.424 1.00 0.00 C ATOM 255 ND1 HIS A 17 38.116 13.549 -1.344 1.00 0.00 N ATOM 256 CD2 HIS A 17 38.740 11.560 -2.050 1.00 0.00 C ATOM 257 CE1 HIS A 17 37.879 12.640 -0.381 1.00 0.00 C ATOM 258 NE2 HIS A 17 38.241 11.411 -0.760 1.00 0.00 N ATOM 0 H HIS A 17 42.176 14.629 -4.251 1.00 0.00 H new ATOM 0 HA HIS A 17 40.863 12.365 -3.561 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.928 14.664 -3.580 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.412 13.274 -4.515 1.00 0.00 H new ATOM 0 HD2 HIS A 17 39.126 10.760 -2.664 1.00 0.00 H new ATOM 0 HE1 HIS A 17 37.449 12.875 0.581 1.00 0.00 H new ATOM 0 HE2 HIS A 17 38.167 10.549 -0.220 1.00 0.00 H new ATOM 266 N GLY A 18 41.944 13.062 -6.133 1.00 0.00 N ATOM 267 CA GLY A 18 42.159 12.842 -7.570 1.00 0.00 C ATOM 268 C GLY A 18 42.853 14.026 -8.165 1.00 0.00 C ATOM 269 O GLY A 18 43.799 13.904 -8.943 1.00 0.00 O ATOM 0 H GLY A 18 42.797 13.221 -5.597 1.00 0.00 H new ATOM 0 HA2 GLY A 18 42.756 11.943 -7.724 1.00 0.00 H new ATOM 0 HA3 GLY A 18 41.204 12.680 -8.069 1.00 0.00 H new ATOM 273 N MET A 19 42.371 15.174 -7.743 1.00 0.00 N ATOM 274 CA MET A 19 42.898 16.465 -8.156 1.00 0.00 C ATOM 275 C MET A 19 41.929 17.547 -7.730 1.00 0.00 C ATOM 276 O MET A 19 41.069 17.970 -8.502 1.00 0.00 O ATOM 277 CB MET A 19 43.208 16.530 -9.690 1.00 0.00 C ATOM 278 CG MET A 19 44.721 16.648 -9.935 1.00 0.00 C ATOM 279 SD MET A 19 45.056 16.541 -11.712 1.00 0.00 S ATOM 280 CE MET A 19 45.240 14.741 -11.811 1.00 0.00 C ATOM 0 H MET A 19 41.589 15.243 -7.092 1.00 0.00 H new ATOM 0 HA MET A 19 43.857 16.622 -7.663 1.00 0.00 H new ATOM 0 HB2 MET A 19 42.824 15.636 -10.182 1.00 0.00 H new ATOM 0 HB3 MET A 19 42.695 17.383 -10.134 1.00 0.00 H new ATOM 0 HG2 MET A 19 45.091 17.594 -9.541 1.00 0.00 H new ATOM 0 HG3 MET A 19 45.249 15.854 -9.406 1.00 0.00 H new ATOM 0 HE1 MET A 19 45.455 14.453 -12.840 1.00 0.00 H new ATOM 0 HE2 MET A 19 46.060 14.423 -11.167 1.00 0.00 H new ATOM 0 HE3 MET A 19 44.316 14.262 -11.486 1.00 0.00 H new ATOM 290 N ILE A 20 42.036 17.942 -6.457 1.00 0.00 N ATOM 291 CA ILE A 20 41.111 18.922 -5.910 1.00 0.00 C ATOM 292 C ILE A 20 39.748 18.267 -5.992 1.00 0.00 C ATOM 293 O ILE A 20 38.703 18.914 -5.965 1.00 0.00 O ATOM 294 CB ILE A 20 41.123 20.255 -6.712 1.00 0.00 C ATOM 295 CG1 ILE A 20 42.575 20.649 -7.038 1.00 0.00 C ATOM 296 CG2 ILE A 20 40.472 21.374 -5.878 1.00 0.00 C ATOM 297 CD1 ILE A 20 42.601 22.005 -7.755 1.00 0.00 C ATOM 0 H ILE A 20 42.741 17.603 -5.803 1.00 0.00 H new ATOM 0 HA ILE A 20 41.387 19.191 -4.890 1.00 0.00 H new ATOM 0 HB ILE A 20 40.562 20.117 -7.637 1.00 0.00 H new ATOM 0 HG12 ILE A 20 43.161 20.702 -6.121 1.00 0.00 H new ATOM 0 HG13 ILE A 20 43.035 19.887 -7.667 1.00 0.00 H new ATOM 0 HG21 ILE A 20 40.484 22.305 -6.446 1.00 0.00 H new ATOM 0 HG22 ILE A 20 39.442 21.103 -5.647 1.00 0.00 H new ATOM 0 HG23 ILE A 20 41.029 21.508 -4.951 1.00 0.00 H new ATOM 0 HD11 ILE A 20 43.632 22.277 -7.982 1.00 0.00 H new ATOM 0 HD12 ILE A 20 42.031 21.938 -8.682 1.00 0.00 H new ATOM 0 HD13 ILE A 20 42.159 22.765 -7.111 1.00 0.00 H new ATOM 309 N GLN A 21 39.828 16.944 -6.168 1.00 0.00 N ATOM 310 CA GLN A 21 38.669 16.076 -6.349 1.00 0.00 C ATOM 311 C GLN A 21 38.504 15.923 -7.843 1.00 0.00 C ATOM 312 O GLN A 21 37.395 15.844 -8.370 1.00 0.00 O ATOM 313 CB GLN A 21 37.387 16.660 -5.715 1.00 0.00 C ATOM 314 CG GLN A 21 36.358 15.544 -5.491 1.00 0.00 C ATOM 315 CD GLN A 21 35.006 16.158 -5.122 1.00 0.00 C ATOM 316 OE1 GLN A 21 34.900 16.887 -4.156 1.00 0.00 O ATOM 317 NE2 GLN A 21 33.960 15.894 -5.856 1.00 0.00 N ATOM 0 H GLN A 21 40.716 16.442 -6.188 1.00 0.00 H new ATOM 0 HA GLN A 21 38.828 15.120 -5.850 1.00 0.00 H new ATOM 0 HB2 GLN A 21 37.627 17.141 -4.767 1.00 0.00 H new ATOM 0 HB3 GLN A 21 36.967 17.428 -6.365 1.00 0.00 H new ATOM 0 HG2 GLN A 21 36.260 14.940 -6.393 1.00 0.00 H new ATOM 0 HG3 GLN A 21 36.696 14.879 -4.696 1.00 0.00 H new ATOM 0 HE21 GLN A 21 34.048 15.282 -6.667 1.00 0.00 H new ATOM 0 HE22 GLN A 21 33.055 16.300 -5.618 1.00 0.00 H new ATOM 326 N ASN A 22 39.656 15.928 -8.517 1.00 0.00 N ATOM 327 CA ASN A 22 39.706 15.839 -9.965 1.00 0.00 C ATOM 328 C ASN A 22 38.656 16.747 -10.571 1.00 0.00 C ATOM 329 O ASN A 22 37.858 16.347 -11.420 1.00 0.00 O ATOM 330 CB ASN A 22 39.554 14.392 -10.407 1.00 0.00 C ATOM 331 CG ASN A 22 38.281 13.792 -9.806 1.00 0.00 C ATOM 332 OD1 ASN A 22 38.312 13.219 -8.735 1.00 0.00 O ATOM 333 ND2 ASN A 22 37.153 13.898 -10.456 1.00 0.00 N ATOM 0 H ASN A 22 40.571 15.994 -8.071 1.00 0.00 H new ATOM 0 HA ASN A 22 40.677 16.180 -10.325 1.00 0.00 H new ATOM 0 HB2 ASN A 22 39.513 14.338 -11.495 1.00 0.00 H new ATOM 0 HB3 ASN A 22 40.422 13.814 -10.092 1.00 0.00 H new ATOM 0 HD21 ASN A 22 36.299 13.500 -10.064 1.00 0.00 H new ATOM 0 HD22 ASN A 22 37.126 14.379 -11.355 1.00 0.00 H new