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= -0.124 K(o=-0.12,f=-1.7!) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.028 -0.193 4.734 1.00 0.00 N ATOM 60 CA LEU A 5 7.761 0.465 5.851 1.00 0.00 C ATOM 61 C LEU A 5 9.217 0.000 5.853 1.00 0.00 C ATOM 62 O LEU A 5 10.098 0.691 6.326 1.00 0.00 O ATOM 63 CB LEU A 5 7.109 0.085 7.180 1.00 0.00 C ATOM 64 CG LEU A 5 7.194 1.269 8.144 1.00 0.00 C ATOM 65 CD1 LEU A 5 6.555 0.889 9.480 1.00 0.00 C ATOM 66 CD2 LEU A 5 8.662 1.639 8.369 1.00 0.00 C ATOM 0 HA LEU A 5 7.724 1.546 5.720 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.068 -0.194 7.020 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.610 -0.783 7.608 1.00 0.00 H new ATOM 0 HG LEU A 5 6.664 2.121 7.718 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.616 1.734 10.166 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.509 0.626 9.321 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.083 0.036 9.906 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.723 2.483 9.056 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.191 0.786 8.794 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.118 1.912 7.418 1.00 0.00 H new ATOM 78 N ALA A 6 9.481 -1.166 5.331 1.00 0.00 N ATOM 79 CA ALA A 6 10.883 -1.667 5.309 1.00 0.00 C ATOM 80 C ALA A 6 11.617 -1.056 4.112 1.00 0.00 C ATOM 81 O ALA A 6 12.714 -0.551 4.242 1.00 0.00 O ATOM 82 CB ALA A 6 10.882 -3.192 5.190 1.00 0.00 C ATOM 0 H ALA A 6 8.788 -1.792 4.920 1.00 0.00 H new ATOM 0 HA ALA A 6 11.389 -1.381 6.231 1.00 0.00 H new ATOM 0 HB1 ALA A 6 11.909 -3.556 5.174 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.357 -3.623 6.043 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.379 -3.485 4.268 1.00 0.00 H new ATOM 105 N ASN A 8 11.587 1.479 3.132 1.00 0.00 N ATOM 106 CA ASN A 8 12.010 2.801 3.650 1.00 0.00 C ATOM 107 C ASN A 8 13.528 2.825 3.823 1.00 0.00 C ATOM 108 O ASN A 8 14.212 3.673 3.285 1.00 0.00 O ATOM 109 CB ASN A 8 11.356 2.991 5.019 1.00 0.00 C ATOM 110 CG ASN A 8 11.122 4.477 5.288 1.00 0.00 C ATOM 111 OD1 ASN A 8 10.882 5.244 4.376 1.00 0.00 O ATOM 112 ND2 ASN A 8 11.178 4.914 6.515 1.00 0.00 N ATOM 0 HA ASN A 8 11.716 3.591 2.958 1.00 0.00 H new ATOM 0 HB2 ASN A 8 10.409 2.453 5.056 1.00 0.00 H new ATOM 0 HB3 ASN A 8 11.993 2.569 5.796 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.020 5.902 6.712 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.380 4.268 7.278 1.00 0.00 H new ATOM 119 N GLN A 9 14.059 1.901 4.574 1.00 0.00 N ATOM 120 CA GLN A 9 15.534 1.876 4.787 1.00 0.00 C ATOM 121 C GLN A 9 16.225 1.460 3.489 1.00 0.00 C ATOM 122 O GLN A 9 17.319 1.897 3.190 1.00 0.00 O ATOM 123 CB GLN A 9 15.883 0.883 5.901 1.00 0.00 C ATOM 124 CG GLN A 9 15.763 -0.550 5.380 1.00 0.00 C ATOM 125 CD GLN A 9 16.051 -1.529 6.520 1.00 0.00 C ATOM 126 OE1 GLN A 9 17.142 -1.556 7.053 1.00 0.00 O ATOM 127 NE2 GLN A 9 15.110 -2.341 6.920 1.00 0.00 N ATOM 0 H GLN A 9 13.538 1.164 5.049 1.00 0.00 H new ATOM 0 HA GLN A 9 15.875 2.869 5.079 1.00 0.00 H new ATOM 0 HB2 GLN A 9 16.897 1.065 6.258 1.00 0.00 H new ATOM 0 HB3 GLN A 9 15.215 1.027 6.750 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.763 -0.722 4.982 1.00 0.00 H new ATOM 0 HG3 GLN A 9 16.464 -0.711 4.561 1.00 0.00 H new ATOM 0 HE21 GLN A 9 14.193 -2.319 6.473 1.00 0.00 H new ATOM 0 HE22 GLN A 9 15.291 -2.997 7.679 1.00 0.00 H new ATOM 153 N PHE A 11 15.541 2.364 0.678 1.00 0.00 N ATOM 154 CA PHE A 11 15.625 3.575 -0.175 1.00 0.00 C ATOM 155 C PHE A 11 17.091 3.982 -0.336 1.00 0.00 C ATOM 156 O PHE A 11 17.534 4.334 -1.411 1.00 0.00 O ATOM 157 CB PHE A 11 14.859 4.695 0.513 1.00 0.00 C ATOM 158 CG PHE A 11 14.534 5.782 -0.485 1.00 0.00 C ATOM 159 CD1 PHE A 11 15.532 6.668 -0.911 1.00 0.00 C ATOM 160 CD2 PHE A 11 13.232 5.901 -0.987 1.00 0.00 C ATOM 161 CE1 PHE A 11 15.227 7.673 -1.837 1.00 0.00 C ATOM 162 CE2 PHE A 11 12.928 6.905 -1.913 1.00 0.00 C ATOM 163 CZ PHE A 11 13.925 7.791 -2.338 1.00 0.00 C ATOM 0 HA PHE A 11 15.200 3.377 -1.159 1.00 0.00 H new ATOM 0 HB2 PHE A 11 13.940 4.304 0.951 1.00 0.00 H new ATOM 0 HB3 PHE A 11 15.452 5.105 1.330 1.00 0.00 H new ATOM 0 HD1 PHE A 11 16.537 6.576 -0.525 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.462 5.218 -0.659 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.996 8.357 -2.165 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.924 6.996 -2.300 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.690 8.566 -3.053 1.00 0.00 H new ATOM 173 N ALA A 12 17.844 3.937 0.728 1.00 0.00 N ATOM 174 CA ALA A 12 19.280 4.321 0.642 1.00 0.00 C ATOM 175 C ALA A 12 20.003 3.389 -0.332 1.00 0.00 C ATOM 176 O ALA A 12 20.969 3.766 -0.965 1.00 0.00 O ATOM 177 CB ALA A 12 19.920 4.209 2.028 1.00 0.00 C ATOM 0 H ALA A 12 17.526 3.651 1.654 1.00 0.00 H new ATOM 0 HA ALA A 12 19.360 5.348 0.285 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.971 4.490 1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.406 4.875 2.721 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.839 3.182 2.384 1.00 0.00 H new ATOM 183 N ARG A 13 19.545 2.173 -0.457 1.00 0.00 N ATOM 184 CA ARG A 13 20.211 1.220 -1.391 1.00 0.00 C ATOM 185 C ARG A 13 19.644 1.395 -2.800 1.00 0.00 C ATOM 186 O ARG A 13 20.290 1.081 -3.780 1.00 0.00 O ATOM 187 CB ARG A 13 19.965 -0.215 -0.921 1.00 0.00 C ATOM 188 CG ARG A 13 20.581 -0.420 0.465 1.00 0.00 C ATOM 189 CD ARG A 13 22.108 -0.402 0.354 1.00 0.00 C ATOM 190 NE ARG A 13 22.703 -1.009 1.578 1.00 0.00 N ATOM 191 CZ ARG A 13 22.564 -2.287 1.808 1.00 0.00 C ATOM 192 NH1 ARG A 13 22.063 -3.064 0.887 1.00 0.00 N1+ ATOM 193 NH2 ARG A 13 22.928 -2.787 2.957 1.00 0.00 N ATOM 0 H ARG A 13 18.740 1.799 0.046 1.00 0.00 H new ATOM 0 HA ARG A 13 21.282 1.422 -1.404 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.895 -0.418 -0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.400 -0.919 -1.630 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.246 0.365 1.143 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.248 -1.369 0.886 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.425 -0.955 -0.530 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.462 0.622 0.234 1.00 0.00 H new ATOM 0 HE ARG A 13 23.219 -0.426 2.237 1.00 0.00 H new ATOM 0 HH11 ARG A 13 21.780 -2.673 -0.012 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.954 -4.062 1.066 1.00 0.00 H new ATOM 0 HH21 ARG A 13 23.321 -2.180 3.676 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.819 -3.785 3.136 1.00 0.00 H new ATOM 224 N LEU A 15 19.424 3.910 -4.546 1.00 0.00 N ATOM 225 CA LEU A 15 20.383 4.735 -5.333 1.00 0.00 C ATOM 226 C LEU A 15 21.343 3.804 -6.072 1.00 0.00 C ATOM 227 O LEU A 15 21.780 4.085 -7.171 1.00 0.00 O ATOM 228 CB LEU A 15 21.174 5.638 -4.380 1.00 0.00 C ATOM 229 CG LEU A 15 21.962 4.773 -3.389 1.00 0.00 C ATOM 230 CD1 LEU A 15 23.286 4.325 -4.018 1.00 0.00 C ATOM 231 CD2 LEU A 15 22.247 5.583 -2.122 1.00 0.00 C ATOM 0 HA LEU A 15 19.844 5.353 -6.051 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.855 6.273 -4.946 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.495 6.299 -3.842 1.00 0.00 H new ATOM 0 HG LEU A 15 21.372 3.892 -3.137 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.838 3.711 -3.306 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.083 3.744 -4.917 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.880 5.201 -4.279 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.807 4.970 -1.416 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.832 6.466 -2.379 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.305 5.891 -1.667 1.00 0.00 H new ATOM 243 N ALA A 16 21.671 2.692 -5.474 1.00 0.00 N ATOM 244 CA ALA A 16 22.600 1.731 -6.130 1.00 0.00 C ATOM 245 C ALA A 16 22.184 1.528 -7.588 1.00 0.00 C ATOM 246 O ALA A 16 22.967 1.097 -8.411 1.00 0.00 O ATOM 247 CB ALA A 16 22.542 0.391 -5.395 1.00 0.00 C ATOM 0 H ALA A 16 21.333 2.407 -4.555 1.00 0.00 H new ATOM 0 HA ALA A 16 23.615 2.126 -6.095 1.00 0.00 H new ATOM 0 HB1 ALA A 16 23.221 -0.316 -5.872 1.00 0.00 H new ATOM 0 HB2 ALA A 16 22.838 0.533 -4.356 1.00 0.00 H new ATOM 0 HB3 ALA A 16 21.526 -0.001 -5.432 1.00 0.00 H new ATOM 253 N ASN A 17 20.957 1.829 -7.916 1.00 0.00 N ATOM 254 CA ASN A 17 20.496 1.648 -9.322 1.00 0.00 C ATOM 255 C ASN A 17 20.786 2.919 -10.123 1.00 0.00 C ATOM 256 O ASN A 17 20.223 3.962 -9.861 1.00 0.00 O ATOM 257 CB ASN A 17 18.993 1.368 -9.334 1.00 0.00 C ATOM 258 CG ASN A 17 18.572 0.913 -10.733 1.00 0.00 C ATOM 259 OD1 ASN A 17 19.072 -0.072 -11.240 1.00 0.00 O ATOM 260 ND2 ASN A 17 17.667 1.592 -11.385 1.00 0.00 N ATOM 0 H ASN A 17 20.254 2.192 -7.272 1.00 0.00 H new ATOM 0 HA ASN A 17 21.025 0.808 -9.772 1.00 0.00 H new ATOM 0 HB2 ASN A 17 18.749 0.599 -8.601 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.443 2.265 -9.050 1.00 0.00 H new ATOM 0 HD21 ASN A 17 17.381 1.295 -12.318 1.00 0.00 H new ATOM 0 HD22 ASN A 17 17.246 2.419 -10.961 1.00 0.00 H new