USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 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 1 GLY N :NH3+ 163:sc= 0 (180deg=-0.32) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.031 -6.425 5.966 1.00 0.00 N ATOM 2 CA GLY A 1 -27.206 -7.040 4.898 1.00 0.00 C ATOM 3 C GLY A 1 -25.920 -6.291 4.739 1.00 0.00 C ATOM 4 O GLY A 1 -25.460 -6.089 3.631 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.014 -6.754 5.878 1.00 0.00 H new ATOM 0 H2 GLY A 1 -27.656 -6.699 6.896 1.00 0.00 H new ATOM 0 H3 GLY A 1 -28.003 -5.390 5.873 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -27.000 -8.082 5.143 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.756 -7.036 3.957 1.00 0.00 H new ATOM 10 N GLU A 2 -25.366 -5.896 5.862 1.00 0.00 N ATOM 11 CA GLU A 2 -24.080 -5.133 5.885 1.00 0.00 C ATOM 12 C GLU A 2 -22.918 -5.849 5.180 1.00 0.00 C ATOM 13 O GLU A 2 -21.954 -5.207 4.812 1.00 0.00 O ATOM 14 CB GLU A 2 -23.705 -4.858 7.360 1.00 0.00 C ATOM 15 CG GLU A 2 -22.855 -3.571 7.472 1.00 0.00 C ATOM 16 CD GLU A 2 -23.746 -2.337 7.235 1.00 0.00 C ATOM 17 OE1 GLU A 2 -24.481 -2.007 8.151 1.00 0.00 O ATOM 18 OE2 GLU A 2 -23.644 -1.792 6.149 1.00 0.00 O ATOM 0 H GLU A 2 -25.763 -6.076 6.784 1.00 0.00 H new ATOM 0 HA GLU A 2 -24.241 -4.209 5.330 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -24.610 -4.756 7.959 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -23.149 -5.704 7.764 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -22.393 -3.514 8.457 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -22.046 -3.593 6.741 1.00 0.00 H new ATOM 59 N TYR A 5 -23.289 -5.036 1.522 1.00 0.00 N ATOM 60 CA TYR A 5 -23.044 -3.569 1.389 1.00 0.00 C ATOM 61 C TYR A 5 -21.554 -3.228 1.450 1.00 0.00 C ATOM 62 O TYR A 5 -21.023 -2.615 0.544 1.00 0.00 O ATOM 63 CB TYR A 5 -23.808 -2.853 2.522 1.00 0.00 C ATOM 64 CG TYR A 5 -23.552 -1.336 2.448 1.00 0.00 C ATOM 65 CD1 TYR A 5 -24.130 -0.573 1.451 1.00 0.00 C ATOM 66 CD2 TYR A 5 -22.743 -0.715 3.381 1.00 0.00 C ATOM 67 CE1 TYR A 5 -23.900 0.785 1.388 1.00 0.00 C ATOM 68 CE2 TYR A 5 -22.515 0.643 3.318 1.00 0.00 C ATOM 69 CZ TYR A 5 -23.091 1.402 2.322 1.00 0.00 C ATOM 70 OH TYR A 5 -22.863 2.762 2.258 1.00 0.00 O ATOM 0 HA TYR A 5 -23.399 -3.235 0.414 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.876 -3.055 2.437 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -23.487 -3.238 3.490 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -24.766 -1.044 0.716 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -22.286 -1.299 4.166 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -24.356 1.370 0.603 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -21.881 1.115 4.054 1.00 0.00 H new ATOM 0 HH TYR A 5 -22.272 3.030 2.993 1.00 0.00 H new ATOM 80 N GLN A 6 -20.932 -3.641 2.522 1.00 0.00 N ATOM 81 CA GLN A 6 -19.477 -3.374 2.714 1.00 0.00 C ATOM 82 C GLN A 6 -18.628 -3.967 1.582 1.00 0.00 C ATOM 83 O GLN A 6 -17.536 -3.499 1.329 1.00 0.00 O ATOM 84 CB GLN A 6 -19.077 -3.956 4.091 1.00 0.00 C ATOM 85 CG GLN A 6 -18.848 -5.489 4.046 1.00 0.00 C ATOM 86 CD GLN A 6 -18.331 -5.971 5.409 1.00 0.00 C ATOM 87 OE1 GLN A 6 -19.012 -6.675 6.130 1.00 0.00 O ATOM 88 NE2 GLN A 6 -17.134 -5.618 5.796 1.00 0.00 N ATOM 0 H GLN A 6 -21.375 -4.158 3.281 1.00 0.00 H new ATOM 0 HA GLN A 6 -19.291 -2.300 2.687 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -18.167 -3.466 4.438 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -19.857 -3.730 4.818 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -19.779 -5.999 3.797 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -18.130 -5.737 3.264 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -16.557 -5.028 5.196 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -16.776 -5.933 6.698 1.00 0.00 H new ATOM 97 N LYS A 7 -19.160 -4.975 0.938 1.00 0.00 N ATOM 98 CA LYS A 7 -18.445 -5.647 -0.190 1.00 0.00 C ATOM 99 C LYS A 7 -18.184 -4.633 -1.322 1.00 0.00 C ATOM 100 O LYS A 7 -17.049 -4.380 -1.677 1.00 0.00 O ATOM 101 CB LYS A 7 -19.337 -6.827 -0.661 1.00 0.00 C ATOM 102 CG LYS A 7 -18.900 -7.353 -2.051 1.00 0.00 C ATOM 103 CD LYS A 7 -19.670 -8.652 -2.394 1.00 0.00 C ATOM 104 CE LYS A 7 -21.119 -8.332 -2.845 1.00 0.00 C ATOM 105 NZ LYS A 7 -22.098 -9.103 -2.026 1.00 0.00 N ATOM 0 H LYS A 7 -20.077 -5.368 1.151 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.473 -6.029 0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -19.285 -7.636 0.067 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -20.377 -6.503 -0.704 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -19.091 -6.596 -2.812 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -17.827 -7.545 -2.055 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -19.149 -9.191 -3.185 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -19.692 -9.308 -1.523 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -21.311 -7.264 -2.744 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -21.242 -8.579 -3.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -23.064 -8.879 -2.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -21.923 -10.121 -2.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -21.990 -8.847 -1.024 1.00 0.00 H new ATOM 119 N MET A 8 -19.253 -4.087 -1.850 1.00 0.00 N ATOM 120 CA MET A 8 -19.133 -3.087 -2.958 1.00 0.00 C ATOM 121 C MET A 8 -18.380 -1.840 -2.475 1.00 0.00 C ATOM 122 O MET A 8 -17.538 -1.322 -3.184 1.00 0.00 O ATOM 123 CB MET A 8 -20.569 -2.727 -3.432 1.00 0.00 C ATOM 124 CG MET A 8 -20.534 -1.599 -4.493 1.00 0.00 C ATOM 125 SD MET A 8 -20.999 0.069 -3.955 1.00 0.00 S ATOM 126 CE MET A 8 -22.774 0.048 -4.320 1.00 0.00 C ATOM 0 H MET A 8 -20.209 -4.292 -1.559 1.00 0.00 H new ATOM 0 HA MET A 8 -18.564 -3.504 -3.789 1.00 0.00 H new ATOM 0 HB2 MET A 8 -21.050 -3.611 -3.851 1.00 0.00 H new ATOM 0 HB3 MET A 8 -21.169 -2.411 -2.579 1.00 0.00 H new ATOM 0 HG2 MET A 8 -19.524 -1.552 -4.901 1.00 0.00 H new ATOM 0 HG3 MET A 8 -21.195 -1.885 -5.311 1.00 0.00 H new ATOM 0 HE1 MET A 8 -23.213 1.007 -4.045 1.00 0.00 H new ATOM 0 HE2 MET A 8 -22.924 -0.128 -5.385 1.00 0.00 H new ATOM 0 HE3 MET A 8 -23.253 -0.747 -3.749 1.00 0.00 H new ATOM 136 N LEU A 9 -18.704 -1.400 -1.286 1.00 0.00 N ATOM 137 CA LEU A 9 -18.044 -0.196 -0.699 1.00 0.00 C ATOM 138 C LEU A 9 -16.532 -0.357 -0.573 1.00 0.00 C ATOM 139 O LEU A 9 -15.789 0.576 -0.810 1.00 0.00 O ATOM 140 CB LEU A 9 -18.675 0.040 0.670 1.00 0.00 C ATOM 141 CG LEU A 9 -19.874 1.013 0.563 1.00 0.00 C ATOM 142 CD1 LEU A 9 -19.339 2.466 0.626 1.00 0.00 C ATOM 143 CD2 LEU A 9 -20.722 0.809 -0.725 1.00 0.00 C ATOM 0 H LEU A 9 -19.409 -1.831 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.197 0.657 -1.360 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -19.008 -0.909 1.090 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -17.930 0.448 1.353 1.00 0.00 H new ATOM 0 HG LEU A 9 -20.543 0.806 1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -20.173 3.164 0.552 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -18.819 2.621 1.571 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -18.649 2.636 -0.200 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -21.545 1.523 -0.736 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -20.094 0.966 -1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -21.121 -0.205 -0.741 1.00 0.00 H new ATOM 172 N ASN A 11 -14.705 -1.932 -2.420 1.00 0.00 N ATOM 173 CA ASN A 11 -14.198 -1.765 -3.811 1.00 0.00 C ATOM 174 C ASN A 11 -14.621 -0.457 -4.503 1.00 0.00 C ATOM 175 O ASN A 11 -14.149 -0.204 -5.595 1.00 0.00 O ATOM 176 CB ASN A 11 -14.689 -2.985 -4.631 1.00 0.00 C ATOM 177 CG ASN A 11 -13.524 -3.570 -5.444 1.00 0.00 C ATOM 178 OD1 ASN A 11 -12.919 -2.905 -6.262 1.00 0.00 O ATOM 179 ND2 ASN A 11 -13.179 -4.815 -5.246 1.00 0.00 N ATOM 0 HA ASN A 11 -13.111 -1.707 -3.758 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -15.095 -3.744 -3.963 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.496 -2.684 -5.299 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -12.408 -5.221 -5.776 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -13.681 -5.381 -4.562 1.00 0.00 H new ATOM 186 N LEU A 12 -15.469 0.338 -3.892 1.00 0.00 N ATOM 187 CA LEU A 12 -15.896 1.609 -4.551 1.00 0.00 C ATOM 188 C LEU A 12 -14.831 2.690 -4.343 1.00 0.00 C ATOM 189 O LEU A 12 -14.342 3.255 -5.301 1.00 0.00 O ATOM 190 CB LEU A 12 -17.305 1.966 -3.944 1.00 0.00 C ATOM 191 CG LEU A 12 -17.463 3.434 -3.474 1.00 0.00 C ATOM 192 CD1 LEU A 12 -17.247 4.438 -4.646 1.00 0.00 C ATOM 193 CD2 LEU A 12 -18.884 3.630 -2.901 1.00 0.00 C ATOM 0 H LEU A 12 -15.879 0.162 -2.975 1.00 0.00 H new ATOM 0 HA LEU A 12 -15.993 1.517 -5.633 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -18.070 1.755 -4.692 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.497 1.307 -3.097 1.00 0.00 H new ATOM 0 HG LEU A 12 -16.708 3.630 -2.713 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -17.366 5.457 -4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -16.243 4.313 -5.052 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -17.981 4.247 -5.429 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -19.003 4.661 -2.568 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -19.621 3.411 -3.673 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -19.032 2.957 -2.057 1.00 0.00 H new ATOM 205 N ARG A 13 -14.500 2.947 -3.103 1.00 0.00 N ATOM 206 CA ARG A 13 -13.466 3.986 -2.810 1.00 0.00 C ATOM 207 C ARG A 13 -12.111 3.483 -3.323 1.00 0.00 C ATOM 208 O ARG A 13 -11.335 4.250 -3.860 1.00 0.00 O ATOM 209 CB ARG A 13 -13.413 4.230 -1.278 1.00 0.00 C ATOM 210 CG ARG A 13 -12.225 5.160 -0.867 1.00 0.00 C ATOM 211 CD ARG A 13 -12.236 6.512 -1.619 1.00 0.00 C ATOM 212 NE ARG A 13 -13.622 7.081 -1.606 1.00 0.00 N ATOM 213 CZ ARG A 13 -14.040 7.918 -2.521 1.00 0.00 C ATOM 214 NH1 ARG A 13 -13.254 8.292 -3.496 1.00 0.00 N ATOM 215 NH2 ARG A 13 -15.268 8.359 -2.418 1.00 0.00 N ATOM 0 H ARG A 13 -14.898 2.486 -2.285 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.711 4.926 -3.305 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.352 4.677 -0.951 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -13.318 3.274 -0.763 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.269 5.346 0.206 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.283 4.648 -1.063 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -11.542 7.208 -1.148 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -11.899 6.372 -2.646 1.00 0.00 H new ATOM 0 HE ARG A 13 -14.261 6.807 -0.859 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.302 7.931 -3.550 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.593 8.945 -4.202 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -15.858 8.049 -1.646 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.635 9.013 -3.110 1.00 0.00 H new ATOM 246 N ALA A 15 -11.689 1.380 -5.775 1.00 0.00 N ATOM 247 CA ALA A 15 -11.655 1.179 -7.267 1.00 0.00 C ATOM 248 C ALA A 15 -10.767 2.245 -7.936 1.00 0.00 C ATOM 249 O ALA A 15 -10.013 1.960 -8.846 1.00 0.00 O ATOM 250 CB ALA A 15 -13.082 1.284 -7.848 1.00 0.00 C ATOM 0 HA ALA A 15 -11.245 0.189 -7.467 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.047 1.137 -8.928 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -13.715 0.519 -7.398 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.492 2.270 -7.629 1.00 0.00 H new ATOM 256 N GLU A 16 -10.900 3.443 -7.432 1.00 0.00 N ATOM 257 CA GLU A 16 -10.130 4.618 -7.940 1.00 0.00 C ATOM 258 C GLU A 16 -8.645 4.535 -7.541 1.00 0.00 C ATOM 259 O GLU A 16 -7.759 4.589 -8.373 1.00 0.00 O ATOM 260 CB GLU A 16 -10.796 5.877 -7.353 1.00 0.00 C ATOM 261 CG GLU A 16 -10.244 7.161 -8.003 1.00 0.00 C ATOM 262 CD GLU A 16 -11.200 8.327 -7.677 1.00 0.00 C ATOM 263 OE1 GLU A 16 -12.203 8.413 -8.369 1.00 0.00 O ATOM 264 OE2 GLU A 16 -10.873 9.059 -6.757 1.00 0.00 O ATOM 0 H GLU A 16 -11.532 3.663 -6.663 1.00 0.00 H new ATOM 0 HA GLU A 16 -10.148 4.644 -9.030 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.874 5.825 -7.506 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.628 5.911 -6.277 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.244 7.375 -7.627 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -10.158 7.032 -9.082 1.00 0.00 H new ATOM 271 N VAL A 17 -8.445 4.403 -6.256 1.00 0.00 N ATOM 272 CA VAL A 17 -7.087 4.308 -5.651 1.00 0.00 C ATOM 273 C VAL A 17 -6.278 3.085 -6.121 1.00 0.00 C ATOM 274 O VAL A 17 -5.063 3.112 -6.096 1.00 0.00 O ATOM 275 CB VAL A 17 -7.265 4.290 -4.110 1.00 0.00 C ATOM 276 CG1 VAL A 17 -5.892 4.332 -3.393 1.00 0.00 C ATOM 277 CG2 VAL A 17 -8.082 5.527 -3.666 1.00 0.00 C ATOM 0 H VAL A 17 -9.202 4.355 -5.574 1.00 0.00 H new ATOM 0 HA VAL A 17 -6.505 5.170 -5.978 1.00 0.00 H new ATOM 0 HB VAL A 17 -7.784 3.370 -3.842 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -6.045 4.318 -2.314 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.301 3.464 -3.687 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.363 5.243 -3.673 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.206 5.512 -2.583 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.555 6.435 -3.958 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.062 5.506 -4.143 1.00 0.00 H new