USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 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+ -122:sc= 0.075 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= -0.561 USER MOD Single : A 6 GLN : amide:sc= -0.177 K(o=-0.18,f=-0.89) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl -165:sc= 0 (180deg=-0.35) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.275 -4.044 -0.490 1.00 0.00 N ATOM 2 CA GLY A 1 -29.447 -3.333 0.793 1.00 0.00 C ATOM 3 C GLY A 1 -28.176 -2.715 1.288 1.00 0.00 C ATOM 4 O GLY A 1 -27.165 -2.733 0.612 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.918 -3.639 -1.200 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.292 -3.942 -0.814 1.00 0.00 H new ATOM 0 H3 GLY A 1 -29.494 -5.052 -0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -30.202 -2.555 0.674 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -29.823 -4.030 1.542 1.00 0.00 H new ATOM 10 N GLU A 2 -28.265 -2.175 2.475 1.00 0.00 N ATOM 11 CA GLU A 2 -27.107 -1.500 3.141 1.00 0.00 C ATOM 12 C GLU A 2 -26.044 -2.469 3.706 1.00 0.00 C ATOM 13 O GLU A 2 -24.869 -2.157 3.696 1.00 0.00 O ATOM 14 CB GLU A 2 -27.680 -0.619 4.274 1.00 0.00 C ATOM 15 CG GLU A 2 -26.791 0.618 4.531 1.00 0.00 C ATOM 16 CD GLU A 2 -27.052 1.123 5.963 1.00 0.00 C ATOM 17 OE1 GLU A 2 -26.463 0.536 6.858 1.00 0.00 O ATOM 18 OE2 GLU A 2 -27.823 2.064 6.086 1.00 0.00 O ATOM 0 H GLU A 2 -29.121 -2.173 3.030 1.00 0.00 H new ATOM 0 HA GLU A 2 -26.581 -0.914 2.387 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -28.688 -0.297 4.012 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -27.761 -1.207 5.188 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -25.739 0.360 4.407 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -27.015 1.402 3.807 1.00 0.00 H new ATOM 59 N TYR A 5 -23.972 -4.098 0.703 1.00 0.00 N ATOM 60 CA TYR A 5 -23.144 -3.078 -0.012 1.00 0.00 C ATOM 61 C TYR A 5 -21.739 -2.969 0.616 1.00 0.00 C ATOM 62 O TYR A 5 -20.834 -2.448 -0.004 1.00 0.00 O ATOM 63 CB TYR A 5 -23.877 -1.721 0.063 1.00 0.00 C ATOM 64 CG TYR A 5 -23.020 -0.628 -0.601 1.00 0.00 C ATOM 65 CD1 TYR A 5 -22.958 -0.519 -1.977 1.00 0.00 C ATOM 66 CD2 TYR A 5 -22.299 0.261 0.172 1.00 0.00 C ATOM 67 CE1 TYR A 5 -22.189 0.460 -2.566 1.00 0.00 C ATOM 68 CE2 TYR A 5 -21.533 1.239 -0.420 1.00 0.00 C ATOM 69 CZ TYR A 5 -21.474 1.344 -1.790 1.00 0.00 C ATOM 70 OH TYR A 5 -20.704 2.325 -2.376 1.00 0.00 O ATOM 0 HA TYR A 5 -23.013 -3.376 -1.052 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -24.844 -1.791 -0.436 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -24.073 -1.460 1.103 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -23.517 -1.206 -2.595 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -22.337 0.188 1.249 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -22.147 0.535 -3.643 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -20.974 1.929 0.195 1.00 0.00 H new ATOM 0 HH TYR A 5 -20.269 2.860 -1.679 1.00 0.00 H new ATOM 80 N GLN A 6 -21.606 -3.478 1.819 1.00 0.00 N ATOM 81 CA GLN A 6 -20.302 -3.449 2.559 1.00 0.00 C ATOM 82 C GLN A 6 -19.204 -4.260 1.841 1.00 0.00 C ATOM 83 O GLN A 6 -18.075 -4.315 2.287 1.00 0.00 O ATOM 84 CB GLN A 6 -20.546 -4.012 3.979 1.00 0.00 C ATOM 85 CG GLN A 6 -19.607 -3.334 5.001 1.00 0.00 C ATOM 86 CD GLN A 6 -20.110 -1.914 5.299 1.00 0.00 C ATOM 87 OE1 GLN A 6 -19.419 -0.937 5.089 1.00 0.00 O ATOM 88 NE2 GLN A 6 -21.309 -1.757 5.790 1.00 0.00 N ATOM 0 H GLN A 6 -22.367 -3.924 2.332 1.00 0.00 H new ATOM 0 HA GLN A 6 -19.945 -2.420 2.605 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -21.584 -3.849 4.267 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -20.379 -5.089 3.983 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -19.571 -3.918 5.920 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -18.591 -3.296 4.607 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -21.897 -2.571 5.970 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -21.658 -0.820 5.994 1.00 0.00 H new ATOM 97 N LYS A 7 -19.583 -4.876 0.751 1.00 0.00 N ATOM 98 CA LYS A 7 -18.632 -5.692 -0.064 1.00 0.00 C ATOM 99 C LYS A 7 -18.130 -4.767 -1.175 1.00 0.00 C ATOM 100 O LYS A 7 -16.949 -4.688 -1.459 1.00 0.00 O ATOM 101 CB LYS A 7 -19.405 -6.903 -0.635 1.00 0.00 C ATOM 102 CG LYS A 7 -18.451 -7.894 -1.350 1.00 0.00 C ATOM 103 CD LYS A 7 -18.386 -7.579 -2.866 1.00 0.00 C ATOM 104 CE LYS A 7 -17.922 -8.829 -3.639 1.00 0.00 C ATOM 105 NZ LYS A 7 -16.442 -8.968 -3.533 1.00 0.00 N ATOM 0 H LYS A 7 -20.534 -4.847 0.383 1.00 0.00 H new ATOM 0 HA LYS A 7 -17.788 -6.075 0.510 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -19.928 -7.416 0.172 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -20.164 -6.555 -1.336 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -17.454 -7.828 -0.915 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -18.797 -8.916 -1.199 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -19.366 -7.262 -3.223 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -17.698 -6.753 -3.046 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -18.409 -9.718 -3.238 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -18.215 -8.750 -4.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -16.134 -9.813 -4.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -15.984 -8.125 -3.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -16.173 -9.063 -2.533 1.00 0.00 H new ATOM 119 N MET A 8 -19.087 -4.090 -1.755 1.00 0.00 N ATOM 120 CA MET A 8 -18.822 -3.128 -2.863 1.00 0.00 C ATOM 121 C MET A 8 -18.259 -1.790 -2.366 1.00 0.00 C ATOM 122 O MET A 8 -17.704 -1.055 -3.155 1.00 0.00 O ATOM 123 CB MET A 8 -20.153 -2.901 -3.627 1.00 0.00 C ATOM 124 CG MET A 8 -19.961 -3.111 -5.136 1.00 0.00 C ATOM 125 SD MET A 8 -21.457 -3.083 -6.156 1.00 0.00 S ATOM 126 CE MET A 8 -21.560 -1.297 -6.432 1.00 0.00 C ATOM 0 H MET A 8 -20.071 -4.168 -1.497 1.00 0.00 H new ATOM 0 HA MET A 8 -18.061 -3.553 -3.517 1.00 0.00 H new ATOM 0 HB2 MET A 8 -20.913 -3.588 -3.254 1.00 0.00 H new ATOM 0 HB3 MET A 8 -20.517 -1.891 -3.440 1.00 0.00 H new ATOM 0 HG2 MET A 8 -19.284 -2.340 -5.504 1.00 0.00 H new ATOM 0 HG3 MET A 8 -19.464 -4.070 -5.286 1.00 0.00 H new ATOM 0 HE1 MET A 8 -22.550 -1.044 -6.811 1.00 0.00 H new ATOM 0 HE2 MET A 8 -21.386 -0.773 -5.492 1.00 0.00 H new ATOM 0 HE3 MET A 8 -20.806 -0.997 -7.159 1.00 0.00 H new ATOM 136 N LEU A 9 -18.400 -1.501 -1.094 1.00 0.00 N ATOM 137 CA LEU A 9 -17.899 -0.231 -0.511 1.00 0.00 C ATOM 138 C LEU A 9 -16.372 -0.191 -0.553 1.00 0.00 C ATOM 139 O LEU A 9 -15.742 0.778 -0.930 1.00 0.00 O ATOM 140 CB LEU A 9 -18.519 -0.245 0.887 1.00 0.00 C ATOM 141 CG LEU A 9 -17.620 -0.335 2.122 1.00 0.00 C ATOM 142 CD1 LEU A 9 -16.888 -1.666 2.345 1.00 0.00 C ATOM 143 CD2 LEU A 9 -16.682 0.892 2.284 1.00 0.00 C ATOM 0 H LEU A 9 -18.857 -2.117 -0.422 1.00 0.00 H new ATOM 0 HA LEU A 9 -18.177 0.677 -1.046 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -19.116 0.662 0.986 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -19.210 -1.087 0.927 1.00 0.00 H new ATOM 0 HG LEU A 9 -18.342 -0.309 2.938 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -16.285 -1.602 3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -17.617 -2.469 2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -16.241 -1.873 1.492 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -16.071 0.767 3.178 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -16.035 0.973 1.411 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -17.281 1.798 2.377 1.00 0.00 H new ATOM 172 N ASN A 11 -14.552 -1.960 -2.387 1.00 0.00 N ATOM 173 CA ASN A 11 -14.116 -1.870 -3.808 1.00 0.00 C ATOM 174 C ASN A 11 -14.498 -0.532 -4.446 1.00 0.00 C ATOM 175 O ASN A 11 -13.957 -0.189 -5.478 1.00 0.00 O ATOM 176 CB ASN A 11 -14.760 -3.041 -4.574 1.00 0.00 C ATOM 177 CG ASN A 11 -13.804 -3.495 -5.680 1.00 0.00 C ATOM 178 OD1 ASN A 11 -13.006 -4.393 -5.497 1.00 0.00 O ATOM 179 ND2 ASN A 11 -13.854 -2.896 -6.837 1.00 0.00 N ATOM 0 HA ASN A 11 -13.029 -1.930 -3.854 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -14.969 -3.867 -3.894 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -15.713 -2.732 -5.003 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -13.224 -3.181 -7.587 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -14.523 -2.142 -6.992 1.00 0.00 H new ATOM 186 N LEU A 12 -15.407 0.184 -3.829 1.00 0.00 N ATOM 187 CA LEU A 12 -15.838 1.504 -4.384 1.00 0.00 C ATOM 188 C LEU A 12 -14.781 2.585 -4.156 1.00 0.00 C ATOM 189 O LEU A 12 -14.449 3.309 -5.074 1.00 0.00 O ATOM 190 CB LEU A 12 -17.181 1.901 -3.709 1.00 0.00 C ATOM 191 CG LEU A 12 -18.459 1.481 -4.526 1.00 0.00 C ATOM 192 CD1 LEU A 12 -19.222 2.749 -4.983 1.00 0.00 C ATOM 193 CD2 LEU A 12 -18.183 0.612 -5.784 1.00 0.00 C ATOM 0 H LEU A 12 -15.870 -0.091 -2.962 1.00 0.00 H new ATOM 0 HA LEU A 12 -15.969 1.414 -5.462 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -17.228 1.443 -2.721 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -17.196 2.981 -3.561 1.00 0.00 H new ATOM 0 HG LEU A 12 -19.041 0.865 -3.840 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -20.107 2.457 -5.549 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -19.524 3.327 -4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -18.573 3.357 -5.613 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -19.126 0.376 -6.277 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -17.542 1.162 -6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -17.688 -0.312 -5.486 1.00 0.00 H new ATOM 205 N ARG A 13 -14.289 2.666 -2.949 1.00 0.00 N ATOM 206 CA ARG A 13 -13.248 3.686 -2.616 1.00 0.00 C ATOM 207 C ARG A 13 -11.973 3.345 -3.398 1.00 0.00 C ATOM 208 O ARG A 13 -11.313 4.223 -3.917 1.00 0.00 O ATOM 209 CB ARG A 13 -12.974 3.632 -1.106 1.00 0.00 C ATOM 210 CG ARG A 13 -14.191 4.200 -0.331 1.00 0.00 C ATOM 211 CD ARG A 13 -14.183 3.777 1.170 1.00 0.00 C ATOM 212 NE ARG A 13 -12.807 3.387 1.640 1.00 0.00 N ATOM 213 CZ ARG A 13 -12.382 2.148 1.617 1.00 0.00 C ATOM 214 NH1 ARG A 13 -13.137 1.187 1.162 1.00 0.00 N ATOM 215 NH2 ARG A 13 -11.184 1.892 2.061 1.00 0.00 N ATOM 0 H ARG A 13 -14.565 2.065 -2.172 1.00 0.00 H new ATOM 0 HA ARG A 13 -13.582 4.688 -2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -12.783 2.604 -0.798 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -12.079 4.207 -0.869 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -14.188 5.288 -0.400 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -15.112 3.853 -0.800 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -14.555 4.600 1.780 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -14.866 2.940 1.314 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.183 4.114 1.989 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.074 1.395 0.817 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -12.790 0.228 1.151 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.599 2.649 2.416 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -10.831 0.935 2.053 1.00 0.00 H new ATOM 246 N ALA A 15 -11.803 1.558 -6.175 1.00 0.00 N ATOM 247 CA ALA A 15 -12.053 1.747 -7.640 1.00 0.00 C ATOM 248 C ALA A 15 -11.987 3.237 -7.989 1.00 0.00 C ATOM 249 O ALA A 15 -11.660 3.605 -9.102 1.00 0.00 O ATOM 250 CB ALA A 15 -13.438 1.199 -7.992 1.00 0.00 C ATOM 0 HA ALA A 15 -11.292 1.212 -8.209 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.623 1.335 -9.058 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -13.482 0.137 -7.749 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.197 1.734 -7.421 1.00 0.00 H new ATOM 256 N GLU A 16 -12.301 4.047 -7.011 1.00 0.00 N ATOM 257 CA GLU A 16 -12.281 5.526 -7.202 1.00 0.00 C ATOM 258 C GLU A 16 -10.848 6.015 -7.434 1.00 0.00 C ATOM 259 O GLU A 16 -10.636 6.930 -8.201 1.00 0.00 O ATOM 260 CB GLU A 16 -12.874 6.203 -5.944 1.00 0.00 C ATOM 261 CG GLU A 16 -14.031 7.133 -6.360 1.00 0.00 C ATOM 262 CD GLU A 16 -14.733 7.653 -5.096 1.00 0.00 C ATOM 263 OE1 GLU A 16 -15.583 6.925 -4.608 1.00 0.00 O ATOM 264 OE2 GLU A 16 -14.378 8.748 -4.688 1.00 0.00 O ATOM 0 H GLU A 16 -12.574 3.741 -6.077 1.00 0.00 H new ATOM 0 HA GLU A 16 -12.877 5.786 -8.077 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -13.234 5.447 -5.246 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -12.103 6.773 -5.427 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.650 7.967 -6.950 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -14.739 6.595 -6.990 1.00 0.00 H new ATOM 271 N VAL A 17 -9.912 5.388 -6.765 1.00 0.00 N ATOM 272 CA VAL A 17 -8.474 5.764 -6.896 1.00 0.00 C ATOM 273 C VAL A 17 -8.041 5.732 -8.369 1.00 0.00 C ATOM 274 O VAL A 17 -7.329 6.605 -8.827 1.00 0.00 O ATOM 275 CB VAL A 17 -7.617 4.766 -6.053 1.00 0.00 C ATOM 276 CG1 VAL A 17 -6.109 5.079 -6.210 1.00 0.00 C ATOM 277 CG2 VAL A 17 -7.990 4.880 -4.559 1.00 0.00 C ATOM 0 H VAL A 17 -10.090 4.617 -6.122 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.326 6.779 -6.527 1.00 0.00 H new ATOM 0 HB VAL A 17 -7.820 3.757 -6.413 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -5.527 4.374 -5.616 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -5.826 4.990 -7.259 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.910 6.094 -5.866 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -7.388 4.181 -3.979 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.800 5.896 -4.213 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -9.046 4.644 -4.429 1.00 0.00 H new