USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 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 8 ASN : amide:sc= -0.144 K(o=-0.14,f=-1) USER MOD Single : A 9 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 17 ASN :FLIP amide:sc= -1.14! C(o=-4.4!,f=-1.1!) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 6.990 -0.447 4.955 1.00 0.00 N ATOM 60 CA LEU A 5 7.771 0.132 6.084 1.00 0.00 C ATOM 61 C LEU A 5 9.250 -0.226 5.925 1.00 0.00 C ATOM 62 O LEU A 5 10.123 0.505 6.348 1.00 0.00 O ATOM 63 CB LEU A 5 7.252 -0.435 7.404 1.00 0.00 C ATOM 64 CG LEU A 5 7.318 0.646 8.482 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.658 0.135 9.763 1.00 0.00 C ATOM 66 CD2 LEU A 5 8.781 0.994 8.766 1.00 0.00 C ATOM 0 HA LEU A 5 7.659 1.216 6.081 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.226 -0.783 7.285 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.848 -1.298 7.701 1.00 0.00 H new ATOM 0 HG LEU A 5 6.792 1.536 8.135 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.706 0.908 10.530 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.616 -0.112 9.562 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.181 -0.756 10.111 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.829 1.765 9.535 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.306 0.104 9.112 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.251 1.361 7.854 1.00 0.00 H new ATOM 78 N ALA A 6 9.540 -1.348 5.325 1.00 0.00 N ATOM 79 CA ALA A 6 10.964 -1.748 5.150 1.00 0.00 C ATOM 80 C ALA A 6 11.546 -1.063 3.910 1.00 0.00 C ATOM 81 O ALA A 6 12.681 -0.630 3.915 1.00 0.00 O ATOM 82 CB ALA A 6 11.054 -3.266 4.987 1.00 0.00 C ATOM 0 H ALA A 6 8.854 -2.003 4.950 1.00 0.00 H new ATOM 0 HA ALA A 6 11.533 -1.444 6.029 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.097 -3.557 4.859 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.648 -3.752 5.874 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.482 -3.572 4.111 1.00 0.00 H new ATOM 105 N ASN A 8 11.495 1.590 3.151 1.00 0.00 N ATOM 106 CA ASN A 8 12.082 2.822 3.727 1.00 0.00 C ATOM 107 C ASN A 8 13.607 2.681 3.783 1.00 0.00 C ATOM 108 O ASN A 8 14.336 3.552 3.353 1.00 0.00 O ATOM 109 CB ASN A 8 11.542 2.962 5.149 1.00 0.00 C ATOM 110 CG ASN A 8 11.397 4.437 5.515 1.00 0.00 C ATOM 111 OD1 ASN A 8 10.993 5.246 4.703 1.00 0.00 O ATOM 112 ND2 ASN A 8 11.703 4.817 6.724 1.00 0.00 N ATOM 0 HA ASN A 8 11.826 3.692 3.122 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.576 2.463 5.230 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.215 2.470 5.851 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.604 5.796 6.991 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.042 4.135 7.403 1.00 0.00 H new ATOM 119 N GLN A 9 14.094 1.589 4.310 1.00 0.00 N ATOM 120 CA GLN A 9 15.569 1.396 4.393 1.00 0.00 C ATOM 121 C GLN A 9 16.142 1.252 2.983 1.00 0.00 C ATOM 122 O GLN A 9 17.142 1.853 2.646 1.00 0.00 O ATOM 123 CB GLN A 9 15.882 0.130 5.195 1.00 0.00 C ATOM 124 CG GLN A 9 15.781 -1.096 4.283 1.00 0.00 C ATOM 125 CD GLN A 9 15.902 -2.370 5.122 1.00 0.00 C ATOM 126 OE1 GLN A 9 16.232 -2.279 6.381 1.00 0.00 O flip ATOM 127 NE2 GLN A 9 15.699 -3.460 4.626 1.00 0.00 N flip ATOM 0 H GLN A 9 13.534 0.824 4.686 1.00 0.00 H new ATOM 0 HA GLN A 9 16.016 2.258 4.888 1.00 0.00 H new ATOM 0 HB2 GLN A 9 16.883 0.196 5.622 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.186 0.034 6.028 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.830 -1.088 3.750 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.569 -1.068 3.530 1.00 0.00 H new ATOM 0 HE21 GLN A 9 15.441 -3.532 3.642 1.00 0.00 H new ATOM 0 HE22 GLN A 9 15.787 -4.303 5.194 1.00 0.00 H new ATOM 153 N PHE A 11 15.382 2.535 0.397 1.00 0.00 N ATOM 154 CA PHE A 11 15.462 3.897 -0.185 1.00 0.00 C ATOM 155 C PHE A 11 16.898 4.436 -0.185 1.00 0.00 C ATOM 156 O PHE A 11 17.241 5.292 -0.978 1.00 0.00 O ATOM 157 CB PHE A 11 14.593 4.806 0.663 1.00 0.00 C ATOM 158 CG PHE A 11 14.325 6.093 -0.080 1.00 0.00 C ATOM 159 CD1 PHE A 11 13.484 6.089 -1.199 1.00 0.00 C ATOM 160 CD2 PHE A 11 14.918 7.286 0.346 1.00 0.00 C ATOM 161 CE1 PHE A 11 13.237 7.280 -1.892 1.00 0.00 C ATOM 162 CE2 PHE A 11 14.672 8.478 -0.346 1.00 0.00 C ATOM 163 CZ PHE A 11 13.831 8.474 -1.466 1.00 0.00 C ATOM 0 HA PHE A 11 15.125 3.862 -1.221 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.652 4.309 0.899 1.00 0.00 H new ATOM 0 HB3 PHE A 11 15.088 5.018 1.610 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.026 5.168 -1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 11 15.566 7.288 1.210 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.588 7.278 -2.755 1.00 0.00 H new ATOM 0 HE2 PHE A 11 15.130 9.399 -0.017 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.641 9.393 -2.001 1.00 0.00 H new ATOM 173 N ALA A 12 17.733 3.978 0.702 1.00 0.00 N ATOM 174 CA ALA A 12 19.128 4.511 0.745 1.00 0.00 C ATOM 175 C ALA A 12 20.004 3.847 -0.324 1.00 0.00 C ATOM 176 O ALA A 12 20.684 4.511 -1.082 1.00 0.00 O ATOM 177 CB ALA A 12 19.726 4.243 2.128 1.00 0.00 C ATOM 0 H ALA A 12 17.516 3.263 1.396 1.00 0.00 H new ATOM 0 HA ALA A 12 19.097 5.583 0.548 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.744 4.630 2.165 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.122 4.738 2.888 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.739 3.170 2.317 1.00 0.00 H new ATOM 183 N ARG A 13 20.014 2.547 -0.373 1.00 0.00 N ATOM 184 CA ARG A 13 20.867 1.830 -1.371 1.00 0.00 C ATOM 185 C ARG A 13 20.177 1.749 -2.725 1.00 0.00 C ATOM 186 O ARG A 13 20.809 1.591 -3.751 1.00 0.00 O ATOM 187 CB ARG A 13 21.072 0.409 -0.892 1.00 0.00 C ATOM 188 CG ARG A 13 22.169 0.362 0.175 1.00 0.00 C ATOM 189 CD ARG A 13 23.531 0.607 -0.475 1.00 0.00 C ATOM 190 NE ARG A 13 24.596 -0.005 0.369 1.00 0.00 N ATOM 191 CZ ARG A 13 25.841 0.036 -0.019 1.00 0.00 C ATOM 192 NH1 ARG A 13 26.223 -0.655 -1.058 1.00 0.00 N ATOM 193 NH2 ARG A 13 26.705 0.762 0.635 1.00 0.00 N1+ ATOM 0 H ARG A 13 19.466 1.941 0.238 1.00 0.00 H new ATOM 0 HA ARG A 13 21.807 2.373 -1.470 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.140 0.018 -0.483 1.00 0.00 H new ATOM 0 HB3 ARG A 13 21.345 -0.230 -1.732 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.979 1.116 0.939 1.00 0.00 H new ATOM 0 HG3 ARG A 13 22.163 -0.607 0.674 1.00 0.00 H new ATOM 0 HD2 ARG A 13 23.552 0.176 -1.476 1.00 0.00 H new ATOM 0 HD3 ARG A 13 23.708 1.677 -0.584 1.00 0.00 H new ATOM 0 HE ARG A 13 24.351 -0.456 1.250 1.00 0.00 H new ATOM 0 HH11 ARG A 13 25.548 -1.227 -1.566 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.196 -0.623 -1.362 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.407 1.298 1.450 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.678 0.794 0.331 1.00 0.00 H new ATOM 224 N LEU A 15 19.235 3.759 -4.655 1.00 0.00 N ATOM 225 CA LEU A 15 19.933 4.676 -5.600 1.00 0.00 C ATOM 226 C LEU A 15 21.121 3.936 -6.213 1.00 0.00 C ATOM 227 O LEU A 15 21.514 4.186 -7.335 1.00 0.00 O ATOM 228 CB LEU A 15 20.424 5.915 -4.846 1.00 0.00 C ATOM 229 CG LEU A 15 21.505 5.510 -3.838 1.00 0.00 C ATOM 230 CD1 LEU A 15 22.860 5.379 -4.543 1.00 0.00 C ATOM 231 CD2 LEU A 15 21.601 6.576 -2.743 1.00 0.00 C ATOM 0 HA LEU A 15 19.249 4.991 -6.388 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.824 6.646 -5.549 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.591 6.392 -4.329 1.00 0.00 H new ATOM 0 HG LEU A 15 21.240 4.549 -3.396 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.621 5.091 -3.818 1.00 0.00 H new ATOM 0 HD12 LEU A 15 22.793 4.618 -5.321 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.130 6.335 -4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.369 6.291 -2.024 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.861 7.535 -3.191 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.641 6.662 -2.234 1.00 0.00 H new ATOM 243 N ALA A 16 21.689 3.018 -5.481 1.00 0.00 N ATOM 244 CA ALA A 16 22.847 2.247 -6.009 1.00 0.00 C ATOM 245 C ALA A 16 22.547 1.791 -7.439 1.00 0.00 C ATOM 246 O ALA A 16 23.404 1.810 -8.299 1.00 0.00 O ATOM 247 CB ALA A 16 23.081 1.022 -5.122 1.00 0.00 C ATOM 0 H ALA A 16 21.399 2.768 -4.536 1.00 0.00 H new ATOM 0 HA ALA A 16 23.737 2.876 -6.009 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.929 0.453 -5.504 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.291 1.346 -4.103 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.190 0.394 -5.127 1.00 0.00 H new ATOM 253 N ASN A 17 21.336 1.380 -7.698 1.00 0.00 N ATOM 254 CA ASN A 17 20.982 0.920 -9.071 1.00 0.00 C ATOM 255 C ASN A 17 20.974 2.116 -10.026 1.00 0.00 C ATOM 256 O ASN A 17 21.989 2.470 -10.592 1.00 0.00 O ATOM 257 CB ASN A 17 19.596 0.275 -9.051 1.00 0.00 C ATOM 258 CG ASN A 17 19.207 -0.141 -10.470 1.00 0.00 C ATOM 259 OD1 ASN A 17 20.040 0.070 -11.451 1.00 0.00 O flip ATOM 260 ND2 ASN A 17 18.132 -0.666 -10.688 1.00 0.00 N flip ATOM 0 H ASN A 17 20.576 1.343 -7.018 1.00 0.00 H new ATOM 0 HA ASN A 17 21.718 0.191 -9.410 1.00 0.00 H new ATOM 0 HB2 ASN A 17 19.597 -0.594 -8.393 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.863 0.976 -8.652 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.480 -0.831 -9.921 1.00 0.00 H new ATOM 0 HD22 ASN A 17 17.882 -0.941 -11.638 1.00 0.00 H new