USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=0 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= -0.11 K(o=-0.11,f=-0.93) USER MOD Single : A 9 GLN : amide:sc= -6.23! C(o=-6.2!,f=-4.3!) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.222 -0.307 5.110 1.00 0.00 N ATOM 60 CA LEU A 5 8.092 0.204 6.202 1.00 0.00 C ATOM 61 C LEU A 5 9.541 -0.213 5.940 1.00 0.00 C ATOM 62 O LEU A 5 10.466 0.535 6.184 1.00 0.00 O ATOM 63 CB LEU A 5 7.630 -0.386 7.534 1.00 0.00 C ATOM 64 CG LEU A 5 7.872 0.626 8.650 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.433 0.026 9.988 1.00 0.00 C ATOM 66 CD2 LEU A 5 9.362 0.968 8.710 1.00 0.00 C ATOM 0 HA LEU A 5 8.028 1.291 6.239 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.572 -0.641 7.483 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.171 -1.309 7.742 1.00 0.00 H new ATOM 0 HG LEU A 5 7.297 1.531 8.452 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.606 0.749 10.785 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.372 -0.221 9.946 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.008 -0.878 10.187 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.538 1.691 9.507 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.935 0.063 8.909 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.676 1.394 7.757 1.00 0.00 H new ATOM 78 N ALA A 6 9.744 -1.404 5.446 1.00 0.00 N ATOM 79 CA ALA A 6 11.133 -1.869 5.171 1.00 0.00 C ATOM 80 C ALA A 6 11.617 -1.272 3.844 1.00 0.00 C ATOM 81 O ALA A 6 12.758 -0.875 3.716 1.00 0.00 O ATOM 82 CB ALA A 6 11.153 -3.397 5.086 1.00 0.00 C ATOM 0 H ALA A 6 9.009 -2.074 5.221 1.00 0.00 H new ATOM 0 HA ALA A 6 11.792 -1.544 5.976 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.169 -3.737 4.885 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.810 -3.818 6.031 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.495 -3.725 4.282 1.00 0.00 H new ATOM 105 N ASN A 8 11.562 1.331 2.921 1.00 0.00 N ATOM 106 CA ASN A 8 12.229 2.586 3.343 1.00 0.00 C ATOM 107 C ASN A 8 13.743 2.432 3.192 1.00 0.00 C ATOM 108 O ASN A 8 14.411 3.274 2.627 1.00 0.00 O ATOM 109 CB ASN A 8 11.903 2.811 4.820 1.00 0.00 C ATOM 110 CG ASN A 8 11.894 4.305 5.135 1.00 0.00 C ATOM 111 OD1 ASN A 8 11.395 5.102 4.365 1.00 0.00 O ATOM 112 ND2 ASN A 8 12.426 4.715 6.251 1.00 0.00 N ATOM 0 HA ASN A 8 11.887 3.423 2.734 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.932 2.376 5.056 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.639 2.305 5.444 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.425 5.709 6.482 1.00 0.00 H new ATOM 0 HD22 ASN A 8 12.844 4.042 6.894 1.00 0.00 H new ATOM 119 N GLN A 9 14.288 1.355 3.689 1.00 0.00 N ATOM 120 CA GLN A 9 15.753 1.140 3.574 1.00 0.00 C ATOM 121 C GLN A 9 16.088 0.726 2.140 1.00 0.00 C ATOM 122 O GLN A 9 17.077 1.150 1.576 1.00 0.00 O ATOM 123 CB GLN A 9 16.175 0.038 4.550 1.00 0.00 C ATOM 124 CG GLN A 9 17.425 -0.667 4.026 1.00 0.00 C ATOM 125 CD GLN A 9 18.503 0.371 3.707 1.00 0.00 C ATOM 126 OE1 GLN A 9 18.888 1.146 4.560 1.00 0.00 O ATOM 127 NE2 GLN A 9 19.013 0.420 2.506 1.00 0.00 N ATOM 0 H GLN A 9 13.778 0.615 4.170 1.00 0.00 H new ATOM 0 HA GLN A 9 16.287 2.059 3.816 1.00 0.00 H new ATOM 0 HB2 GLN A 9 16.373 0.466 5.533 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.365 -0.681 4.673 1.00 0.00 H new ATOM 0 HG2 GLN A 9 17.795 -1.374 4.769 1.00 0.00 H new ATOM 0 HG3 GLN A 9 17.183 -1.242 3.132 1.00 0.00 H new ATOM 0 HE21 GLN A 9 18.691 -0.230 1.788 1.00 0.00 H new ATOM 0 HE22 GLN A 9 19.733 1.108 2.285 1.00 0.00 H new ATOM 153 N PHE A 11 14.976 1.747 -0.306 1.00 0.00 N ATOM 154 CA PHE A 11 14.930 2.987 -1.113 1.00 0.00 C ATOM 155 C PHE A 11 16.231 3.775 -0.935 1.00 0.00 C ATOM 156 O PHE A 11 16.670 4.477 -1.825 1.00 0.00 O ATOM 157 CB PHE A 11 13.755 3.812 -0.618 1.00 0.00 C ATOM 158 CG PHE A 11 13.650 5.088 -1.417 1.00 0.00 C ATOM 159 CD1 PHE A 11 13.376 5.031 -2.789 1.00 0.00 C ATOM 160 CD2 PHE A 11 13.826 6.327 -0.789 1.00 0.00 C ATOM 161 CE1 PHE A 11 13.279 6.213 -3.533 1.00 0.00 C ATOM 162 CE2 PHE A 11 13.728 7.509 -1.533 1.00 0.00 C ATOM 163 CZ PHE A 11 13.455 7.452 -2.905 1.00 0.00 C ATOM 0 HA PHE A 11 14.815 2.751 -2.171 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.833 3.238 -0.710 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.882 4.044 0.439 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.240 4.075 -3.273 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.037 6.371 0.269 1.00 0.00 H new ATOM 0 HE1 PHE A 11 13.068 6.169 -4.591 1.00 0.00 H new ATOM 0 HE2 PHE A 11 13.863 8.465 -1.049 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.380 8.364 -3.479 1.00 0.00 H new ATOM 173 N ALA A 12 16.847 3.668 0.211 1.00 0.00 N ATOM 174 CA ALA A 12 18.115 4.415 0.452 1.00 0.00 C ATOM 175 C ALA A 12 19.271 3.715 -0.264 1.00 0.00 C ATOM 176 O ALA A 12 20.194 4.347 -0.734 1.00 0.00 O ATOM 177 CB ALA A 12 18.402 4.461 1.954 1.00 0.00 C ATOM 0 H ALA A 12 16.527 3.095 0.992 1.00 0.00 H new ATOM 0 HA ALA A 12 18.013 5.430 0.067 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.329 5.007 2.131 1.00 0.00 H new ATOM 0 HB2 ALA A 12 17.581 4.964 2.466 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.501 3.445 2.337 1.00 0.00 H new ATOM 183 N ARG A 13 19.232 2.414 -0.351 1.00 0.00 N ATOM 184 CA ARG A 13 20.334 1.684 -1.037 1.00 0.00 C ATOM 185 C ARG A 13 20.049 1.622 -2.539 1.00 0.00 C ATOM 186 O ARG A 13 20.946 1.471 -3.344 1.00 0.00 O ATOM 187 CB ARG A 13 20.433 0.263 -0.475 1.00 0.00 C ATOM 188 CG ARG A 13 21.736 -0.386 -0.947 1.00 0.00 C ATOM 189 CD ARG A 13 21.753 -1.859 -0.530 1.00 0.00 C ATOM 190 NE ARG A 13 21.477 -1.965 0.930 1.00 0.00 N ATOM 191 CZ ARG A 13 22.361 -1.544 1.792 1.00 0.00 C ATOM 192 NH1 ARG A 13 23.610 -1.423 1.436 1.00 0.00 N ATOM 193 NH2 ARG A 13 21.996 -1.241 3.009 1.00 0.00 N1+ ATOM 0 H ARG A 13 18.487 1.826 0.022 1.00 0.00 H new ATOM 0 HA ARG A 13 21.276 2.207 -0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.402 0.289 0.614 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.580 -0.330 -0.805 1.00 0.00 H new ATOM 0 HG2 ARG A 13 21.825 -0.303 -2.030 1.00 0.00 H new ATOM 0 HG3 ARG A 13 22.591 0.135 -0.516 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.005 -2.416 -1.094 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.722 -2.302 -0.761 1.00 0.00 H new ATOM 0 HE ARG A 13 20.598 -2.366 1.255 1.00 0.00 H new ATOM 0 HH11 ARG A 13 23.894 -1.657 0.485 1.00 0.00 H new ATOM 0 HH12 ARG A 13 24.302 -1.094 2.109 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.019 -1.333 3.286 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.688 -0.912 3.682 1.00 0.00 H new ATOM 224 N LEU A 15 19.493 3.886 -4.563 1.00 0.00 N ATOM 225 CA LEU A 15 20.308 4.918 -5.261 1.00 0.00 C ATOM 226 C LEU A 15 21.611 4.282 -5.745 1.00 0.00 C ATOM 227 O LEU A 15 22.143 4.639 -6.777 1.00 0.00 O ATOM 228 CB LEU A 15 20.620 6.059 -4.290 1.00 0.00 C ATOM 229 CG LEU A 15 21.259 5.494 -3.018 1.00 0.00 C ATOM 230 CD1 LEU A 15 22.778 5.396 -3.192 1.00 0.00 C ATOM 231 CD2 LEU A 15 20.940 6.419 -1.841 1.00 0.00 C ATOM 0 HA LEU A 15 19.756 5.312 -6.114 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.294 6.775 -4.760 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.706 6.598 -4.041 1.00 0.00 H new ATOM 0 HG LEU A 15 20.859 4.499 -2.826 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.223 4.993 -2.282 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.006 4.738 -4.030 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.187 6.387 -3.388 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.393 6.021 -0.933 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.340 7.413 -2.041 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.860 6.482 -1.710 1.00 0.00 H new ATOM 243 N ALA A 16 22.126 3.340 -5.005 1.00 0.00 N ATOM 244 CA ALA A 16 23.393 2.674 -5.418 1.00 0.00 C ATOM 245 C ALA A 16 23.317 2.310 -6.901 1.00 0.00 C ATOM 246 O ALA A 16 24.306 1.971 -7.520 1.00 0.00 O ATOM 247 CB ALA A 16 23.588 1.402 -4.591 1.00 0.00 C ATOM 0 H ALA A 16 21.724 3.002 -4.131 1.00 0.00 H new ATOM 0 HA ALA A 16 24.232 3.350 -5.253 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.514 0.912 -4.890 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.640 1.660 -3.533 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.749 0.727 -4.759 1.00 0.00 H new ATOM 253 N ASN A 17 22.147 2.374 -7.478 1.00 0.00 N ATOM 254 CA ASN A 17 22.007 2.029 -8.921 1.00 0.00 C ATOM 255 C ASN A 17 21.904 3.313 -9.746 1.00 0.00 C ATOM 256 O ASN A 17 22.894 3.965 -10.013 1.00 0.00 O ATOM 257 CB ASN A 17 20.743 1.191 -9.119 1.00 0.00 C ATOM 258 CG ASN A 17 20.802 -0.041 -8.213 1.00 0.00 C ATOM 259 OD1 ASN A 17 21.677 -0.872 -8.354 1.00 0.00 O ATOM 260 ND2 ASN A 17 19.901 -0.193 -7.281 1.00 0.00 N ATOM 0 H ASN A 17 21.283 2.650 -7.012 1.00 0.00 H new ATOM 0 HA ASN A 17 22.878 1.460 -9.247 1.00 0.00 H new ATOM 0 HB2 ASN A 17 19.859 1.785 -8.886 1.00 0.00 H new ATOM 0 HB3 ASN A 17 20.656 0.885 -10.162 1.00 0.00 H new ATOM 0 HD21 ASN A 17 19.931 -1.010 -6.671 1.00 0.00 H new ATOM 0 HD22 ASN A 17 19.167 0.505 -7.163 1.00 0.00 H new