USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -0.051 0.229 -2.398 1.00 43.02 N ATOM 19 CA LYS A 2 -0.940 0.665 -3.469 1.00 24.01 C ATOM 20 C LYS A 2 -2.399 0.593 -3.029 1.00 21.24 C ATOM 21 O LYS A 2 -2.980 -0.490 -2.942 1.00 41.40 O ATOM 22 CB LYS A 2 -0.730 -0.197 -4.716 1.00 42.41 C ATOM 23 CG LYS A 2 0.485 0.203 -5.534 1.00 13.34 C ATOM 24 CD LYS A 2 0.730 -0.765 -6.680 1.00 42.34 C ATOM 25 CE LYS A 2 1.709 -0.193 -7.694 1.00 74.33 C ATOM 26 NZ LYS A 2 1.493 -0.761 -9.054 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.701 1.702 -3.706 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.627 -1.239 -4.414 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.618 -0.134 -5.345 1.00 42.41 H new ATOM 0 HG2 LYS A 2 0.343 1.208 -5.930 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.364 0.235 -4.890 1.00 13.34 H new ATOM 0 HD2 LYS A 2 1.119 -1.704 -6.287 1.00 42.34 H new ATOM 0 HD3 LYS A 2 -0.215 -0.993 -7.173 1.00 42.34 H new ATOM 0 HE2 LYS A 2 1.601 0.891 -7.732 1.00 74.33 H new ATOM 0 HE3 LYS A 2 2.729 -0.401 -7.371 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 2.179 -0.346 -9.716 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 1.621 -1.793 -9.024 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 0.528 -0.541 -9.373 1.00 51.53 H new ATOM 40 N THR A 3 -2.986 1.752 -2.751 1.00 15.52 N ATOM 41 CA THR A 3 -4.376 1.821 -2.320 1.00 53.32 C ATOM 42 C THR A 3 -5.292 1.096 -3.298 1.00 71.41 C ATOM 43 O THR A 3 -6.351 0.594 -2.918 1.00 32.43 O ATOM 44 CB THR A 3 -4.849 3.280 -2.178 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.769 4.175 -2.463 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.376 3.544 -0.775 1.00 15.42 C ATOM 0 H THR A 3 -2.520 2.657 -2.817 1.00 15.52 H new ATOM 0 HA THR A 3 -4.429 1.333 -1.347 1.00 53.32 H new ATOM 0 HB THR A 3 -5.657 3.448 -2.890 1.00 3.35 H new ATOM 0 HG1 THR A 3 -4.078 5.100 -2.372 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.704 4.581 -0.699 1.00 15.42 H new ATOM 0 HG22 THR A 3 -6.217 2.881 -0.572 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.585 3.360 -0.048 1.00 15.42 H new ATOM 54 N ILE A 4 -4.879 1.042 -4.560 1.00 72.43 N ATOM 55 CA ILE A 4 -5.662 0.375 -5.592 1.00 30.21 C ATOM 56 C ILE A 4 -5.834 -1.108 -5.280 1.00 53.51 C ATOM 57 O ILE A 4 -6.800 -1.737 -5.716 1.00 24.42 O ATOM 58 CB ILE A 4 -5.008 0.523 -6.979 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.631 -0.145 -6.992 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.892 1.993 -7.357 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.570 -1.388 -7.853 1.00 71.24 C ATOM 0 H ILE A 4 -4.006 1.452 -4.892 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.640 0.857 -5.606 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.640 0.027 -7.716 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.892 0.572 -7.350 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.353 -0.406 -5.971 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.428 2.081 -8.339 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.885 2.441 -7.384 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.280 2.511 -6.619 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.565 -1.808 -7.815 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.285 -2.123 -7.482 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.816 -1.130 -8.883 1.00 71.24 H new ATOM 73 N LEU A 5 -4.895 -1.660 -4.522 1.00 20.13 N ATOM 74 CA LEU A 5 -4.943 -3.069 -4.147 1.00 54.31 C ATOM 75 C LEU A 5 -6.246 -3.396 -3.423 1.00 41.10 C ATOM 76 O LEU A 5 -6.890 -4.405 -3.710 1.00 54.45 O ATOM 77 CB LEU A 5 -3.749 -3.422 -3.259 1.00 10.23 C ATOM 78 CG LEU A 5 -2.367 -3.193 -3.869 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.293 -3.240 -2.793 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.084 -4.224 -4.953 1.00 23.34 C ATOM 0 H LEU A 5 -4.090 -1.153 -4.154 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.897 -3.664 -5.059 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.820 -2.839 -2.341 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.830 -4.472 -2.977 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.353 -2.203 -4.325 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.316 -3.075 -3.247 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.485 -2.463 -2.053 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.307 -4.216 -2.307 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.095 -4.045 -5.376 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.119 -5.224 -4.522 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.835 -4.142 -5.739 1.00 23.34 H new ATOM 92 N ARG A 6 -6.628 -2.535 -2.487 1.00 71.11 N ATOM 93 CA ARG A 6 -7.854 -2.732 -1.722 1.00 53.00 C ATOM 94 C ARG A 6 -9.056 -2.878 -2.651 1.00 15.40 C ATOM 95 O ARG A 6 -10.020 -3.573 -2.331 1.00 4.20 O ATOM 96 CB ARG A 6 -8.076 -1.561 -0.764 1.00 71.24 C ATOM 97 CG ARG A 6 -7.323 -1.697 0.549 1.00 71.42 C ATOM 98 CD ARG A 6 -7.308 -0.387 1.322 1.00 1.32 C ATOM 99 NE ARG A 6 -7.821 -0.546 2.680 1.00 13.11 N ATOM 100 CZ ARG A 6 -8.022 0.468 3.514 1.00 74.41 C ATOM 101 NH1 ARG A 6 -7.756 1.709 3.130 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -8.492 0.242 4.733 1.00 75.54 N ATOM 0 H ARG A 6 -6.107 -1.694 -2.239 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.749 -3.650 -1.144 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -7.769 -0.638 -1.255 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -9.142 -1.471 -0.554 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -7.787 -2.474 1.157 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.300 -2.016 0.351 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -6.289 -0.002 1.362 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -7.908 0.353 0.792 1.00 1.32 H new ATOM 0 HE ARG A 6 -8.037 -1.488 3.006 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -7.396 1.887 2.192 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -7.911 2.486 3.772 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -8.699 -0.711 5.031 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -8.646 1.021 5.373 1.00 75.54 H new ATOM 116 N PHE A 7 -8.991 -2.217 -3.802 1.00 62.32 N ATOM 117 CA PHE A 7 -10.074 -2.272 -4.777 1.00 71.51 C ATOM 118 C PHE A 7 -10.092 -3.618 -5.496 1.00 5.41 C ATOM 119 O PHE A 7 -11.073 -4.357 -5.428 1.00 43.40 O ATOM 120 CB PHE A 7 -9.930 -1.139 -5.795 1.00 55.54 C ATOM 121 CG PHE A 7 -10.053 0.230 -5.189 1.00 32.55 C ATOM 122 CD1 PHE A 7 -8.995 0.790 -4.491 1.00 44.34 C ATOM 123 CD2 PHE A 7 -11.225 0.959 -5.319 1.00 73.45 C ATOM 124 CE1 PHE A 7 -9.105 2.049 -3.932 1.00 73.13 C ATOM 125 CE2 PHE A 7 -11.341 2.218 -4.763 1.00 34.04 C ATOM 126 CZ PHE A 7 -10.279 2.765 -4.070 1.00 22.42 C ATOM 0 H PHE A 7 -8.200 -1.637 -4.082 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.016 -2.154 -4.242 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -8.961 -1.224 -6.287 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.691 -1.256 -6.567 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.074 0.236 -4.383 1.00 44.34 H new ATOM 0 HD2 PHE A 7 -12.058 0.537 -5.862 1.00 73.45 H new ATOM 0 HE1 PHE A 7 -8.274 2.473 -3.388 1.00 73.13 H new ATOM 0 HE2 PHE A 7 -12.261 2.774 -4.870 1.00 34.04 H new ATOM 0 HZ PHE A 7 -10.366 3.750 -3.637 1.00 22.42 H new ATOM 136 N VAL A 8 -8.998 -3.927 -6.184 1.00 53.12 N ATOM 137 CA VAL A 8 -8.886 -5.184 -6.915 1.00 31.45 C ATOM 138 C VAL A 8 -9.078 -6.379 -5.989 1.00 55.51 C ATOM 139 O VAL A 8 -9.556 -7.433 -6.408 1.00 51.14 O ATOM 140 CB VAL A 8 -7.519 -5.306 -7.615 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.408 -5.470 -6.590 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.526 -6.468 -8.597 1.00 55.23 C ATOM 0 H VAL A 8 -8.177 -3.325 -6.251 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.674 -5.182 -7.668 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.332 -4.389 -8.174 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.450 -5.555 -7.102 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.391 -4.603 -5.930 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.586 -6.370 -6.002 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.553 -6.540 -9.083 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.734 -7.395 -8.062 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.296 -6.303 -9.350 1.00 55.23 H new ATOM 152 N ALA A 9 -8.705 -6.206 -4.725 1.00 65.43 N ATOM 153 CA ALA A 9 -8.839 -7.270 -3.737 1.00 41.13 C ATOM 154 C ALA A 9 -10.283 -7.751 -3.642 1.00 25.11 C ATOM 155 O ALA A 9 -10.545 -8.882 -3.232 1.00 71.55 O ATOM 156 CB ALA A 9 -8.348 -6.793 -2.378 1.00 42.33 C ATOM 0 H ALA A 9 -8.308 -5.340 -4.361 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.224 -8.111 -4.058 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.454 -7.597 -1.650 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.299 -6.505 -2.451 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.939 -5.934 -2.059 1.00 42.33 H new ATOM 162 N GLY A 10 -11.217 -6.885 -4.021 1.00 61.41 N ATOM 163 CA GLY A 10 -12.623 -7.241 -3.969 1.00 25.11 C ATOM 164 C GLY A 10 -13.096 -7.922 -5.239 1.00 3.31 C ATOM 165 O GLY A 10 -13.917 -8.838 -5.190 1.00 52.42 O ATOM 0 H GLY A 10 -11.026 -5.943 -4.363 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.796 -7.902 -3.120 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.216 -6.342 -3.800 1.00 25.11 H new ATOM 169 N TYR A 11 -12.579 -7.473 -6.376 1.00 42.22 N ATOM 170 CA TYR A 11 -12.956 -8.043 -7.664 1.00 72.35 C ATOM 171 C TYR A 11 -12.756 -9.555 -7.671 1.00 14.31 C ATOM 172 O TYR A 11 -13.628 -10.307 -8.106 1.00 43.11 O ATOM 173 CB TYR A 11 -12.138 -7.404 -8.788 1.00 61.03 C ATOM 174 CG TYR A 11 -12.341 -8.061 -10.134 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.615 -8.378 -10.590 1.00 43.03 C ATOM 176 CD2 TYR A 11 -11.259 -8.367 -10.951 1.00 33.13 C ATOM 177 CE1 TYR A 11 -13.806 -8.980 -11.818 1.00 4.31 C ATOM 178 CE2 TYR A 11 -11.440 -8.967 -12.182 1.00 14.35 C ATOM 179 CZ TYR A 11 -12.715 -9.272 -12.611 1.00 64.34 C ATOM 180 OH TYR A 11 -12.899 -9.870 -13.836 1.00 61.13 O ATOM 0 H TYR A 11 -11.898 -6.716 -6.433 1.00 42.22 H new ATOM 0 HA TYR A 11 -14.013 -7.834 -7.829 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.403 -6.349 -8.864 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -11.081 -7.449 -8.527 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.471 -8.149 -9.973 1.00 43.03 H new ATOM 0 HD2 TYR A 11 -10.259 -8.132 -10.618 1.00 33.13 H new ATOM 0 HE1 TYR A 11 -14.803 -9.221 -12.156 1.00 4.31 H new ATOM 0 HE2 TYR A 11 -10.588 -9.196 -12.805 1.00 14.35 H new ATOM 0 HH TYR A 11 -12.030 -10.006 -14.268 1.00 61.13 H new ATOM 190 N ASP A 12 -11.600 -9.994 -7.184 1.00 65.02 N ATOM 191 CA ASP A 12 -11.284 -11.416 -7.132 1.00 75.54 C ATOM 192 C ASP A 12 -12.338 -12.178 -6.334 1.00 41.32 C ATOM 193 O ASP A 12 -12.593 -13.356 -6.590 1.00 63.40 O ATOM 194 CB ASP A 12 -9.902 -11.631 -6.511 1.00 50.20 C ATOM 195 CG ASP A 12 -9.203 -12.857 -7.065 1.00 64.33 C ATOM 196 OD1 ASP A 12 -9.550 -13.979 -6.643 1.00 71.04 O1- ATOM 197 OD2 ASP A 12 -8.306 -12.693 -7.919 1.00 0.04 O ATOM 0 H ASP A 12 -10.867 -9.385 -6.820 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.279 -11.799 -8.152 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.285 -10.751 -6.692 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -10.004 -11.732 -5.430 1.00 50.20 H new ATOM 202 N ILE A 13 -12.946 -11.500 -5.366 1.00 22.04 N ATOM 203 CA ILE A 13 -13.971 -12.113 -4.532 1.00 12.43 C ATOM 204 C ILE A 13 -15.343 -12.021 -5.191 1.00 51.45 C ATOM 205 O ILE A 13 -16.194 -12.890 -5.002 1.00 22.14 O ATOM 206 CB ILE A 13 -14.036 -11.453 -3.142 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.639 -11.381 -2.523 1.00 34.34 C ATOM 208 CG2 ILE A 13 -14.985 -12.219 -2.235 1.00 53.52 C ATOM 209 CD1 ILE A 13 -12.020 -12.738 -2.269 1.00 32.12 C ATOM 0 H ILE A 13 -12.746 -10.526 -5.140 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.696 -13.161 -4.414 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.416 -10.438 -3.255 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -11.986 -10.811 -3.184 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.695 -10.834 -1.582 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -15.020 -11.740 -1.257 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -15.983 -12.223 -2.673 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.634 -13.245 -2.124 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -11.031 -12.610 -1.830 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.651 -13.303 -1.583 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -11.931 -13.280 -3.211 1.00 32.12 H new ATOM 221 N ALA A 14 -15.551 -10.961 -5.967 1.00 52.22 N ATOM 222 CA ALA A 14 -16.818 -10.757 -6.657 1.00 55.53 C ATOM 223 C ALA A 14 -16.971 -11.726 -7.824 1.00 42.14 C ATOM 224 O ALA A 14 -18.085 -12.053 -8.230 1.00 70.44 O ATOM 225 CB ALA A 14 -16.928 -9.320 -7.143 1.00 43.50 C ATOM 0 H ALA A 14 -14.858 -10.231 -6.133 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.624 -10.953 -5.950 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -17.879 -9.181 -7.657 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -16.874 -8.643 -6.291 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.110 -9.105 -7.830 1.00 43.50 H new ATOM 231 N SER A 15 -15.843 -12.181 -8.359 1.00 12.33 N ATOM 232 CA SER A 15 -15.850 -13.109 -9.484 1.00 20.03 C ATOM 233 C SER A 15 -16.703 -14.335 -9.171 1.00 21.21 C ATOM 234 O SER A 15 -17.541 -14.746 -9.975 1.00 23.43 O ATOM 235 CB SER A 15 -14.423 -13.541 -9.826 1.00 21.01 C ATOM 236 OG SER A 15 -14.253 -13.676 -11.227 1.00 30.13 O ATOM 0 H SER A 15 -14.912 -11.922 -8.032 1.00 12.33 H new ATOM 0 HA SER A 15 -16.282 -12.596 -10.343 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.715 -12.808 -9.440 1.00 21.01 H new ATOM 0 HB3 SER A 15 -14.199 -14.489 -9.336 1.00 21.01 H new ATOM 0 HG SER A 15 -13.332 -13.951 -11.420 1.00 30.13 H new