USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 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= -0.247 X(o=-0.25,f=-0.55) USER MOD Single : A 17 HIS : no HD1:sc= -1.32 K(o=-1.3,f=-2.2!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN :FLIP amide:sc= 0 F(o=-0.99,f=0) USER MOD Single : A 22 ASN : amide:sc= -2.85! C(o=-2.9!,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 119 N GLY A 8 54.680 11.814 -0.829 1.00 0.00 N ATOM 120 CA GLY A 8 54.006 11.665 0.417 1.00 0.00 C ATOM 121 C GLY A 8 52.517 11.479 0.243 1.00 0.00 C ATOM 122 O GLY A 8 51.767 12.442 0.108 1.00 0.00 O ATOM 0 HA2 GLY A 8 54.417 10.808 0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 8 54.191 12.544 1.035 1.00 0.00 H new ATOM 126 N ALA A 9 52.106 10.217 0.226 1.00 0.00 N ATOM 127 CA ALA A 9 50.711 9.854 0.052 1.00 0.00 C ATOM 128 C ALA A 9 50.121 10.614 -1.122 1.00 0.00 C ATOM 129 O ALA A 9 49.010 11.130 -1.035 1.00 0.00 O ATOM 130 CB ALA A 9 49.928 10.152 1.320 1.00 0.00 C ATOM 0 H ALA A 9 52.732 9.419 0.333 1.00 0.00 H new ATOM 0 HA ALA A 9 50.647 8.785 -0.152 1.00 0.00 H new ATOM 0 HB1 ALA A 9 48.884 9.875 1.176 1.00 0.00 H new ATOM 0 HB2 ALA A 9 50.345 9.579 2.148 1.00 0.00 H new ATOM 0 HB3 ALA A 9 49.993 11.216 1.546 1.00 0.00 H new ATOM 136 N ILE A 10 50.896 10.685 -2.211 1.00 0.00 N ATOM 137 CA ILE A 10 50.488 11.396 -3.427 1.00 0.00 C ATOM 138 C ILE A 10 49.710 12.666 -3.071 1.00 0.00 C ATOM 139 O ILE A 10 50.306 13.707 -2.793 1.00 0.00 O ATOM 140 CB ILE A 10 49.634 10.487 -4.374 1.00 0.00 C ATOM 141 CG1 ILE A 10 48.810 9.491 -3.537 1.00 0.00 C ATOM 142 CG2 ILE A 10 50.550 9.697 -5.326 1.00 0.00 C ATOM 143 CD1 ILE A 10 47.935 8.614 -4.454 1.00 0.00 C ATOM 0 H ILE A 10 51.818 10.254 -2.274 1.00 0.00 H new ATOM 0 HA ILE A 10 51.396 11.672 -3.962 1.00 0.00 H new ATOM 0 HB ILE A 10 48.968 11.124 -4.956 1.00 0.00 H new ATOM 0 HG12 ILE A 10 49.477 8.861 -2.949 1.00 0.00 H new ATOM 0 HG13 ILE A 10 48.180 10.033 -2.832 1.00 0.00 H new ATOM 0 HG21 ILE A 10 49.942 9.070 -5.978 1.00 0.00 H new ATOM 0 HG22 ILE A 10 51.132 10.392 -5.931 1.00 0.00 H new ATOM 0 HG23 ILE A 10 51.225 9.069 -4.744 1.00 0.00 H new ATOM 0 HD11 ILE A 10 47.359 7.915 -3.847 1.00 0.00 H new ATOM 0 HD12 ILE A 10 47.254 9.248 -5.022 1.00 0.00 H new ATOM 0 HD13 ILE A 10 48.572 8.058 -5.141 1.00 0.00 H new ATOM 155 N HIS A 11 48.388 12.577 -3.080 1.00 0.00 N ATOM 156 CA HIS A 11 47.565 13.729 -2.756 1.00 0.00 C ATOM 157 C HIS A 11 47.950 14.318 -1.402 1.00 0.00 C ATOM 158 O HIS A 11 47.436 15.368 -1.017 1.00 0.00 O ATOM 159 CB HIS A 11 46.088 13.338 -2.740 1.00 0.00 C ATOM 160 CG HIS A 11 45.763 12.543 -3.974 1.00 0.00 C ATOM 161 ND1 HIS A 11 46.339 12.817 -5.205 1.00 0.00 N ATOM 162 CD2 HIS A 11 44.921 11.479 -4.184 1.00 0.00 C ATOM 163 CE1 HIS A 11 45.841 11.937 -6.091 1.00 0.00 C ATOM 164 NE2 HIS A 11 44.972 11.098 -5.522 1.00 0.00 N ATOM 0 H HIS A 11 47.869 11.729 -3.306 1.00 0.00 H new ATOM 0 HA HIS A 11 47.733 14.484 -3.524 1.00 0.00 H new ATOM 0 HB2 HIS A 11 45.866 12.751 -1.848 1.00 0.00 H new ATOM 0 HB3 HIS A 11 45.465 14.232 -2.696 1.00 0.00 H new ATOM 0 HD2 HIS A 11 44.312 11.009 -3.426 1.00 0.00 H new ATOM 0 HE1 HIS A 11 46.111 11.912 -7.136 1.00 0.00 H new ATOM 0 HE2 HIS A 11 44.457 10.341 -5.971 1.00 0.00 H new ATOM 172 N GLY A 12 48.862 13.663 -0.677 1.00 0.00 N ATOM 173 CA GLY A 12 49.273 14.192 0.611 1.00 0.00 C ATOM 174 C GLY A 12 49.995 15.509 0.433 1.00 0.00 C ATOM 175 O GLY A 12 50.395 16.157 1.401 1.00 0.00 O ATOM 0 H GLY A 12 49.314 12.792 -0.955 1.00 0.00 H new ATOM 0 HA2 GLY A 12 48.401 14.331 1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 12 49.925 13.477 1.114 1.00 0.00 H new ATOM 179 N GLY A 13 50.150 15.899 -0.827 1.00 0.00 N ATOM 180 CA GLY A 13 50.814 17.139 -1.171 1.00 0.00 C ATOM 181 C GLY A 13 50.542 17.513 -2.615 1.00 0.00 C ATOM 182 O GLY A 13 50.661 18.675 -3.002 1.00 0.00 O ATOM 0 H GLY A 13 49.819 15.365 -1.630 1.00 0.00 H new ATOM 0 HA2 GLY A 13 50.469 17.936 -0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 13 51.888 17.038 -1.013 1.00 0.00 H new ATOM 186 N ARG A 14 50.165 16.512 -3.409 1.00 0.00 N ATOM 187 CA ARG A 14 49.861 16.732 -4.820 1.00 0.00 C ATOM 188 C ARG A 14 48.502 17.427 -4.945 1.00 0.00 C ATOM 189 O ARG A 14 48.251 18.167 -5.896 1.00 0.00 O ATOM 190 CB ARG A 14 49.855 15.370 -5.558 1.00 0.00 C ATOM 191 CG ARG A 14 50.427 15.503 -6.982 1.00 0.00 C ATOM 192 CD ARG A 14 49.617 16.514 -7.801 1.00 0.00 C ATOM 193 NE ARG A 14 48.157 16.280 -7.604 1.00 0.00 N ATOM 194 CZ ARG A 14 47.290 16.917 -8.342 1.00 0.00 C ATOM 195 NH1 ARG A 14 46.028 16.586 -8.300 1.00 0.00 N ATOM 196 NH2 ARG A 14 47.685 17.884 -9.125 1.00 0.00 N ATOM 0 H ARG A 14 50.063 15.545 -3.100 1.00 0.00 H new ATOM 0 HA ARG A 14 50.619 17.371 -5.273 1.00 0.00 H new ATOM 0 HB2 ARG A 14 50.443 14.646 -4.994 1.00 0.00 H new ATOM 0 HB3 ARG A 14 48.836 14.985 -5.607 1.00 0.00 H new ATOM 0 HG2 ARG A 14 51.469 15.820 -6.932 1.00 0.00 H new ATOM 0 HG3 ARG A 14 50.412 14.532 -7.477 1.00 0.00 H new ATOM 0 HD2 ARG A 14 49.875 17.529 -7.498 1.00 0.00 H new ATOM 0 HD3 ARG A 14 49.869 16.423 -8.858 1.00 0.00 H new ATOM 0 HE ARG A 14 47.837 15.623 -6.893 1.00 0.00 H new ATOM 0 HH11 ARG A 14 45.719 15.829 -7.690 1.00 0.00 H new ATOM 0 HH12 ARG A 14 45.351 17.084 -8.877 1.00 0.00 H new ATOM 0 HH21 ARG A 14 48.671 18.141 -9.160 1.00 0.00 H new ATOM 0 HH22 ARG A 14 47.007 18.382 -9.702 1.00 0.00 H new ATOM 210 N PHE A 15 47.631 17.184 -3.966 1.00 0.00 N ATOM 211 CA PHE A 15 46.300 17.787 -3.956 1.00 0.00 C ATOM 212 C PHE A 15 46.366 19.258 -4.364 1.00 0.00 C ATOM 213 O PHE A 15 45.558 19.727 -5.168 1.00 0.00 O ATOM 214 CB PHE A 15 45.689 17.671 -2.559 1.00 0.00 C ATOM 215 CG PHE A 15 44.302 18.270 -2.559 1.00 0.00 C ATOM 216 CD1 PHE A 15 43.180 17.454 -2.818 1.00 0.00 C ATOM 217 CD2 PHE A 15 44.128 19.647 -2.297 1.00 0.00 C ATOM 218 CE1 PHE A 15 41.884 18.014 -2.815 1.00 0.00 C ATOM 219 CE2 PHE A 15 42.833 20.207 -2.293 1.00 0.00 C ATOM 220 CZ PHE A 15 41.710 19.391 -2.553 1.00 0.00 C ATOM 0 H PHE A 15 47.823 16.575 -3.171 1.00 0.00 H new ATOM 0 HA PHE A 15 45.677 17.254 -4.675 1.00 0.00 H new ATOM 0 HB2 PHE A 15 45.644 16.625 -2.257 1.00 0.00 H new ATOM 0 HB3 PHE A 15 46.318 18.186 -1.833 1.00 0.00 H new ATOM 0 HD1 PHE A 15 43.313 16.401 -3.019 1.00 0.00 H new ATOM 0 HD2 PHE A 15 44.987 20.272 -2.100 1.00 0.00 H new ATOM 0 HE1 PHE A 15 41.025 17.389 -3.013 1.00 0.00 H new ATOM 0 HE2 PHE A 15 42.700 21.260 -2.091 1.00 0.00 H new ATOM 0 HZ PHE A 15 40.719 19.820 -2.551 1.00 0.00 H new ATOM 230 N ILE A 16 47.337 19.980 -3.809 1.00 0.00 N ATOM 231 CA ILE A 16 47.502 21.395 -4.129 1.00 0.00 C ATOM 232 C ILE A 16 48.145 21.547 -5.506 1.00 0.00 C ATOM 233 O ILE A 16 47.444 21.761 -6.495 1.00 0.00 O ATOM 234 CB ILE A 16 48.376 22.112 -3.075 1.00 0.00 C ATOM 235 CG1 ILE A 16 47.795 21.887 -1.650 1.00 0.00 C ATOM 236 CG2 ILE A 16 48.449 23.609 -3.406 1.00 0.00 C ATOM 237 CD1 ILE A 16 46.631 22.846 -1.343 1.00 0.00 C ATOM 0 H ILE A 16 48.015 19.613 -3.142 1.00 0.00 H new ATOM 0 HA ILE A 16 46.513 21.854 -4.128 1.00 0.00 H new ATOM 0 HB ILE A 16 49.384 21.697 -3.096 1.00 0.00 H new ATOM 0 HG12 ILE A 16 47.450 20.857 -1.558 1.00 0.00 H new ATOM 0 HG13 ILE A 16 48.584 22.026 -0.911 1.00 0.00 H new ATOM 0 HG21 ILE A 16 49.065 24.116 -2.664 1.00 0.00 H new ATOM 0 HG22 ILE A 16 48.889 23.742 -4.394 1.00 0.00 H new ATOM 0 HG23 ILE A 16 47.445 24.033 -3.395 1.00 0.00 H new ATOM 0 HD11 ILE A 16 46.256 22.653 -0.338 1.00 0.00 H new ATOM 0 HD12 ILE A 16 46.981 23.876 -1.408 1.00 0.00 H new ATOM 0 HD13 ILE A 16 45.830 22.689 -2.065 1.00 0.00 H new ATOM 249 N HIS A 17 49.472 21.428 -5.581 1.00 0.00 N ATOM 250 CA HIS A 17 50.143 21.552 -6.879 1.00 0.00 C ATOM 251 C HIS A 17 51.601 21.102 -6.807 1.00 0.00 C ATOM 252 O HIS A 17 52.468 21.657 -7.484 1.00 0.00 O ATOM 253 CB HIS A 17 50.070 22.998 -7.371 1.00 0.00 C ATOM 254 CG HIS A 17 50.634 23.083 -8.764 1.00 0.00 C ATOM 255 ND1 HIS A 17 51.847 23.698 -9.033 1.00 0.00 N ATOM 256 CD2 HIS A 17 50.164 22.635 -9.973 1.00 0.00 C ATOM 257 CE1 HIS A 17 52.065 23.602 -10.357 1.00 0.00 C ATOM 258 NE2 HIS A 17 51.069 22.963 -10.978 1.00 0.00 N ATOM 0 H HIS A 17 50.088 21.252 -4.787 1.00 0.00 H new ATOM 0 HA HIS A 17 49.626 20.899 -7.582 1.00 0.00 H new ATOM 0 HB2 HIS A 17 49.036 23.344 -7.364 1.00 0.00 H new ATOM 0 HB3 HIS A 17 50.629 23.650 -6.700 1.00 0.00 H new ATOM 0 HD2 HIS A 17 49.233 22.108 -10.122 1.00 0.00 H new ATOM 0 HE1 HIS A 17 52.938 23.994 -10.857 1.00 0.00 H new ATOM 0 HE2 HIS A 17 50.989 22.759 -11.974 1.00 0.00 H new ATOM 266 N GLY A 18 51.864 20.098 -5.975 1.00 0.00 N ATOM 267 CA GLY A 18 53.208 19.564 -5.796 1.00 0.00 C ATOM 268 C GLY A 18 53.454 19.310 -4.335 1.00 0.00 C ATOM 269 O GLY A 18 53.836 18.215 -3.921 1.00 0.00 O ATOM 0 H GLY A 18 51.154 19.634 -5.409 1.00 0.00 H new ATOM 0 HA2 GLY A 18 53.322 18.639 -6.361 1.00 0.00 H new ATOM 0 HA3 GLY A 18 53.945 20.267 -6.183 1.00 0.00 H new ATOM 273 N MET A 19 53.180 20.343 -3.561 1.00 0.00 N ATOM 274 CA MET A 19 53.304 20.301 -2.113 1.00 0.00 C ATOM 275 C MET A 19 53.109 21.700 -1.565 1.00 0.00 C ATOM 276 O MET A 19 54.070 22.449 -1.388 1.00 0.00 O ATOM 277 CB MET A 19 54.659 19.671 -1.645 1.00 0.00 C ATOM 278 CG MET A 19 54.426 18.358 -0.879 1.00 0.00 C ATOM 279 SD MET A 19 55.970 17.846 -0.081 1.00 0.00 S ATOM 280 CE MET A 19 55.725 18.711 1.491 1.00 0.00 C ATOM 0 H MET A 19 52.862 21.243 -3.921 1.00 0.00 H new ATOM 0 HA MET A 19 52.529 19.647 -1.714 1.00 0.00 H new ATOM 0 HB2 MET A 19 55.294 19.482 -2.511 1.00 0.00 H new ATOM 0 HB3 MET A 19 55.191 20.378 -1.008 1.00 0.00 H new ATOM 0 HG2 MET A 19 53.645 18.494 -0.131 1.00 0.00 H new ATOM 0 HG3 MET A 19 54.082 17.582 -1.562 1.00 0.00 H new ATOM 0 HE1 MET A 19 56.578 18.526 2.145 1.00 0.00 H new ATOM 0 HE2 MET A 19 55.634 19.781 1.307 1.00 0.00 H new ATOM 0 HE3 MET A 19 54.816 18.346 1.969 1.00 0.00 H new ATOM 290 N ILE A 20 51.835 22.066 -1.370 1.00 0.00 N ATOM 291 CA ILE A 20 51.503 23.411 -0.916 1.00 0.00 C ATOM 292 C ILE A 20 52.038 24.345 -1.986 1.00 0.00 C ATOM 293 O ILE A 20 52.249 25.538 -1.786 1.00 0.00 O ATOM 294 CB ILE A 20 52.114 23.717 0.488 1.00 0.00 C ATOM 295 CG1 ILE A 20 51.308 22.952 1.556 1.00 0.00 C ATOM 296 CG2 ILE A 20 52.061 25.232 0.802 1.00 0.00 C ATOM 297 CD1 ILE A 20 51.274 21.451 1.234 1.00 0.00 C ATOM 0 H ILE A 20 51.032 21.455 -1.519 1.00 0.00 H new ATOM 0 HA ILE A 20 50.428 23.534 -0.786 1.00 0.00 H new ATOM 0 HB ILE A 20 53.157 23.402 0.492 1.00 0.00 H new ATOM 0 HG12 ILE A 20 51.754 23.109 2.538 1.00 0.00 H new ATOM 0 HG13 ILE A 20 50.292 23.343 1.602 1.00 0.00 H new ATOM 0 HG21 ILE A 20 52.493 25.415 1.786 1.00 0.00 H new ATOM 0 HG22 ILE A 20 52.628 25.780 0.049 1.00 0.00 H new ATOM 0 HG23 ILE A 20 51.025 25.569 0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 20 50.701 20.928 1.999 1.00 0.00 H new ATOM 0 HD12 ILE A 20 50.806 21.298 0.262 1.00 0.00 H new ATOM 0 HD13 ILE A 20 52.291 21.060 1.212 1.00 0.00 H new ATOM 309 N GLN A 21 52.288 23.707 -3.134 1.00 0.00 N ATOM 310 CA GLN A 21 52.861 24.345 -4.317 1.00 0.00 C ATOM 311 C GLN A 21 54.340 24.047 -4.266 1.00 0.00 C ATOM 312 O GLN A 21 55.182 24.859 -4.645 1.00 0.00 O ATOM 313 CB GLN A 21 52.610 25.869 -4.352 1.00 0.00 C ATOM 314 CG GLN A 21 52.789 26.393 -5.782 1.00 0.00 C ATOM 315 CD GLN A 21 52.773 27.923 -5.771 1.00 0.00 C ATOM 316 OE1 GLN A 21 52.342 28.551 -4.711 1.00 0.00 O flip ATOM 317 NE2 GLN A 21 53.156 28.553 -6.736 1.00 0.00 N flip ATOM 0 H GLN A 21 52.093 22.715 -3.266 1.00 0.00 H new ATOM 0 HA GLN A 21 52.393 23.957 -5.221 1.00 0.00 H new ATOM 0 HB2 GLN A 21 51.603 26.089 -3.998 1.00 0.00 H new ATOM 0 HB3 GLN A 21 53.302 26.376 -3.680 1.00 0.00 H new ATOM 0 HG2 GLN A 21 53.729 26.032 -6.198 1.00 0.00 H new ATOM 0 HG3 GLN A 21 51.991 26.015 -6.422 1.00 0.00 H new ATOM 0 HE21 GLN A 21 53.493 28.062 -7.564 1.00 0.00 H new ATOM 0 HE22 GLN A 21 53.141 29.573 -6.718 1.00 0.00 H new ATOM 326 N ASN A 22 54.630 22.857 -3.736 1.00 0.00 N ATOM 327 CA ASN A 22 55.994 22.400 -3.557 1.00 0.00 C ATOM 328 C ASN A 22 56.839 23.521 -2.990 1.00 0.00 C ATOM 329 O ASN A 22 57.933 23.816 -3.470 1.00 0.00 O ATOM 330 CB ASN A 22 56.544 21.857 -4.868 1.00 0.00 C ATOM 331 CG ASN A 22 56.390 22.902 -5.974 1.00 0.00 C ATOM 332 OD1 ASN A 22 55.471 22.835 -6.766 1.00 0.00 O ATOM 333 ND2 ASN A 22 57.258 23.873 -6.064 1.00 0.00 N ATOM 0 H ASN A 22 53.923 22.191 -3.423 1.00 0.00 H new ATOM 0 HA ASN A 22 56.019 21.579 -2.840 1.00 0.00 H new ATOM 0 HB2 ASN A 22 57.595 21.594 -4.749 1.00 0.00 H new ATOM 0 HB3 ASN A 22 56.016 20.944 -5.143 1.00 0.00 H new ATOM 0 HD21 ASN A 22 57.164 24.574 -6.799 1.00 0.00 H new ATOM 0 HD22 ASN A 22 58.030 23.930 -5.400 1.00 0.00 H new