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= 0.105 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 -0.058 0.285 -2.483 1.00 43.02 N ATOM 19 CA LYS A 2 -0.961 0.716 -3.543 1.00 24.01 C ATOM 20 C LYS A 2 -2.415 0.629 -3.088 1.00 21.24 C ATOM 21 O LYS A 2 -2.985 -0.458 -3.000 1.00 41.40 O ATOM 22 CB LYS A 2 -0.757 -0.140 -4.795 1.00 42.41 C ATOM 23 CG LYS A 2 0.447 0.274 -5.625 1.00 13.34 C ATOM 24 CD LYS A 2 0.191 0.086 -7.111 1.00 42.34 C ATOM 25 CE LYS A 2 1.486 -0.149 -7.874 1.00 74.33 C ATOM 26 NZ LYS A 2 1.313 0.062 -9.337 1.00 51.53 N1+ ATOM 0 HA LYS A 2 -0.733 1.755 -3.779 1.00 24.01 H new ATOM 0 HB2 LYS A 2 -0.642 -1.182 -4.498 1.00 42.41 H new ATOM 0 HB3 LYS A 2 -1.652 -0.082 -5.414 1.00 42.41 H new ATOM 0 HG2 LYS A 2 0.686 1.319 -5.425 1.00 13.34 H new ATOM 0 HG3 LYS A 2 1.315 -0.314 -5.327 1.00 13.34 H new ATOM 0 HD2 LYS A 2 -0.480 -0.760 -7.262 1.00 42.34 H new ATOM 0 HD3 LYS A 2 -0.312 0.967 -7.509 1.00 42.34 H new ATOM 0 HE2 LYS A 2 2.256 0.525 -7.498 1.00 74.33 H new ATOM 0 HE3 LYS A 2 1.835 -1.165 -7.692 1.00 74.33 H new ATOM 0 HZ1 LYS A 2 2.217 -0.108 -9.822 1.00 51.53 H new ATOM 0 HZ2 LYS A 2 0.596 -0.598 -9.701 1.00 51.53 H new ATOM 0 HZ3 LYS A 2 1.004 1.039 -9.513 1.00 51.53 H new ATOM 40 N THR A 3 -3.010 1.783 -2.800 1.00 15.52 N ATOM 41 CA THR A 3 -4.396 1.838 -2.353 1.00 53.32 C ATOM 42 C THR A 3 -5.316 1.108 -3.326 1.00 71.41 C ATOM 43 O THR A 3 -6.365 0.595 -2.936 1.00 32.43 O ATOM 44 CB THR A 3 -4.880 3.292 -2.201 1.00 3.35 C ATOM 45 OG1 THR A 3 -3.824 4.198 -2.539 1.00 34.20 O ATOM 46 CG2 THR A 3 -5.349 3.560 -0.779 1.00 15.42 C ATOM 0 H THR A 3 -2.553 2.692 -2.869 1.00 15.52 H new ATOM 0 HA THR A 3 -4.435 1.346 -1.381 1.00 53.32 H new ATOM 0 HB THR A 3 -5.720 3.445 -2.879 1.00 3.35 H new ATOM 0 HG1 THR A 3 -4.141 5.120 -2.441 1.00 34.20 H new ATOM 0 HG21 THR A 3 -5.686 4.593 -0.696 1.00 15.42 H new ATOM 0 HG22 THR A 3 -6.172 2.889 -0.535 1.00 15.42 H new ATOM 0 HG23 THR A 3 -4.525 3.390 -0.086 1.00 15.42 H new ATOM 54 N ILE A 4 -4.914 1.063 -4.592 1.00 72.43 N ATOM 55 CA ILE A 4 -5.703 0.392 -5.619 1.00 30.21 C ATOM 56 C ILE A 4 -5.859 -1.092 -5.310 1.00 53.51 C ATOM 57 O ILE A 4 -6.823 -1.728 -5.739 1.00 24.42 O ATOM 58 CB ILE A 4 -5.065 0.552 -7.011 1.00 52.35 C ATOM 59 CG1 ILE A 4 -3.683 -0.106 -7.041 1.00 64.31 C ATOM 60 CG2 ILE A 4 -4.965 2.023 -7.384 1.00 74.44 C ATOM 61 CD1 ILE A 4 -3.621 -1.344 -7.906 1.00 71.24 C ATOM 0 H ILE A 4 -4.048 1.482 -4.931 1.00 72.43 H new ATOM 0 HA ILE A 4 -6.685 0.864 -5.622 1.00 30.21 H new ATOM 0 HB ILE A 4 -5.700 0.055 -7.744 1.00 52.35 H new ATOM 0 HG12 ILE A 4 -2.953 0.618 -7.404 1.00 64.31 H new ATOM 0 HG13 ILE A 4 -3.393 -0.369 -6.024 1.00 64.31 H new ATOM 0 HG21 ILE A 4 -4.512 2.118 -8.371 1.00 74.44 H new ATOM 0 HG22 ILE A 4 -5.962 2.463 -7.399 1.00 74.44 H new ATOM 0 HG23 ILE A 4 -4.349 2.543 -6.650 1.00 74.44 H new ATOM 0 HD11 ILE A 4 -2.612 -1.756 -7.879 1.00 71.24 H new ATOM 0 HD12 ILE A 4 -4.326 -2.086 -7.531 1.00 71.24 H new ATOM 0 HD13 ILE A 4 -3.880 -1.084 -8.932 1.00 71.24 H new ATOM 73 N LEU A 5 -4.907 -1.639 -4.562 1.00 20.13 N ATOM 74 CA LEU A 5 -4.940 -3.050 -4.193 1.00 54.31 C ATOM 75 C LEU A 5 -6.231 -3.390 -3.455 1.00 41.10 C ATOM 76 O LEU A 5 -6.870 -4.404 -3.737 1.00 54.45 O ATOM 77 CB LEU A 5 -3.733 -3.397 -3.319 1.00 10.23 C ATOM 78 CG LEU A 5 -2.360 -3.153 -3.944 1.00 63.13 C ATOM 79 CD1 LEU A 5 -1.273 -3.197 -2.881 1.00 21.10 C ATOM 80 CD2 LEU A 5 -2.081 -4.177 -5.036 1.00 23.34 C ATOM 0 H LEU A 5 -4.103 -1.127 -4.199 1.00 20.13 H new ATOM 0 HA LEU A 5 -4.900 -3.641 -5.108 1.00 54.31 H new ATOM 0 HB2 LEU A 5 -3.799 -2.818 -2.398 1.00 10.23 H new ATOM 0 HB3 LEU A 5 -3.802 -4.449 -3.041 1.00 10.23 H new ATOM 0 HG LEU A 5 -2.359 -2.160 -4.394 1.00 63.13 H new ATOM 0 HD11 LEU A 5 -0.303 -3.021 -3.345 1.00 21.10 H new ATOM 0 HD12 LEU A 5 -1.463 -2.426 -2.134 1.00 21.10 H new ATOM 0 HD13 LEU A 5 -1.273 -4.175 -2.401 1.00 21.10 H new ATOM 0 HD21 LEU A 5 -1.099 -3.988 -5.470 1.00 23.34 H new ATOM 0 HD22 LEU A 5 -2.102 -5.180 -4.609 1.00 23.34 H new ATOM 0 HD23 LEU A 5 -2.842 -4.098 -5.812 1.00 23.34 H new ATOM 92 N ARG A 6 -6.609 -2.535 -2.510 1.00 71.11 N ATOM 93 CA ARG A 6 -7.825 -2.745 -1.733 1.00 53.00 C ATOM 94 C ARG A 6 -9.036 -2.898 -2.649 1.00 15.40 C ATOM 95 O ARG A 6 -9.991 -3.603 -2.320 1.00 4.20 O ATOM 96 CB ARG A 6 -8.047 -1.579 -0.768 1.00 71.24 C ATOM 97 CG ARG A 6 -6.926 -1.405 0.244 1.00 71.42 C ATOM 98 CD ARG A 6 -7.404 -0.665 1.483 1.00 1.32 C ATOM 99 NE ARG A 6 -6.347 -0.529 2.481 1.00 13.11 N ATOM 100 CZ ARG A 6 -5.899 -1.539 3.220 1.00 74.41 C ATOM 101 NH1 ARG A 6 -6.414 -2.751 3.074 1.00 32.20 N1+ ATOM 102 NH2 ARG A 6 -4.934 -1.335 4.108 1.00 75.54 N ATOM 0 H ARG A 6 -6.091 -1.691 -2.264 1.00 71.11 H new ATOM 0 HA ARG A 6 -7.705 -3.665 -1.160 1.00 53.00 H new ATOM 0 HB2 ARG A 6 -8.153 -0.658 -1.342 1.00 71.24 H new ATOM 0 HB3 ARG A 6 -8.986 -1.733 -0.235 1.00 71.24 H new ATOM 0 HG2 ARG A 6 -6.538 -2.382 0.530 1.00 71.42 H new ATOM 0 HG3 ARG A 6 -6.103 -0.856 -0.214 1.00 71.42 H new ATOM 0 HD2 ARG A 6 -7.763 0.324 1.198 1.00 1.32 H new ATOM 0 HD3 ARG A 6 -8.249 -1.198 1.920 1.00 1.32 H new ATOM 0 HE ARG A 6 -5.929 0.391 2.619 1.00 13.11 H new ATOM 0 HH11 ARG A 6 -7.156 -2.911 2.393 1.00 32.20 H new ATOM 0 HH12 ARG A 6 -6.068 -3.524 3.643 1.00 32.20 H new ATOM 0 HH21 ARG A 6 -4.536 -0.403 4.224 1.00 75.54 H new ATOM 0 HH22 ARG A 6 -4.590 -2.110 4.675 1.00 75.54 H new ATOM 116 N PHE A 7 -8.990 -2.234 -3.799 1.00 62.32 N ATOM 117 CA PHE A 7 -10.084 -2.295 -4.762 1.00 71.51 C ATOM 118 C PHE A 7 -10.099 -3.638 -5.483 1.00 5.41 C ATOM 119 O PHE A 7 -11.073 -4.387 -5.408 1.00 43.40 O ATOM 120 CB PHE A 7 -9.961 -1.158 -5.778 1.00 55.54 C ATOM 121 CG PHE A 7 -10.089 0.208 -5.168 1.00 32.55 C ATOM 122 CD1 PHE A 7 -9.029 0.776 -4.480 1.00 44.34 C ATOM 123 CD2 PHE A 7 -11.269 0.925 -5.283 1.00 73.45 C ATOM 124 CE1 PHE A 7 -9.144 2.034 -3.917 1.00 73.13 C ATOM 125 CE2 PHE A 7 -11.391 2.183 -4.722 1.00 34.04 C ATOM 126 CZ PHE A 7 -10.327 2.738 -4.039 1.00 22.42 C ATOM 0 H PHE A 7 -8.207 -1.647 -4.087 1.00 62.32 H new ATOM 0 HA PHE A 7 -11.022 -2.185 -4.217 1.00 71.51 H new ATOM 0 HB2 PHE A 7 -8.997 -1.234 -6.281 1.00 55.54 H new ATOM 0 HB3 PHE A 7 -10.729 -1.279 -6.542 1.00 55.54 H new ATOM 0 HD1 PHE A 7 -8.102 0.230 -4.382 1.00 44.34 H new ATOM 0 HD2 PHE A 7 -12.104 0.496 -5.817 1.00 73.45 H new ATOM 0 HE1 PHE A 7 -8.311 2.466 -3.383 1.00 73.13 H new ATOM 0 HE2 PHE A 7 -12.317 2.731 -4.818 1.00 34.04 H new ATOM 0 HZ PHE A 7 -10.419 3.721 -3.601 1.00 22.42 H new ATOM 136 N VAL A 8 -9.010 -3.939 -6.186 1.00 53.12 N ATOM 137 CA VAL A 8 -8.897 -5.193 -6.922 1.00 31.45 C ATOM 138 C VAL A 8 -9.069 -6.391 -5.995 1.00 55.51 C ATOM 139 O VAL A 8 -9.544 -7.447 -6.413 1.00 51.14 O ATOM 140 CB VAL A 8 -7.537 -5.302 -7.637 1.00 31.42 C ATOM 141 CG1 VAL A 8 -6.412 -5.457 -6.625 1.00 45.34 C ATOM 142 CG2 VAL A 8 -7.545 -6.462 -8.620 1.00 55.23 C ATOM 0 H VAL A 8 -8.194 -3.331 -6.261 1.00 53.12 H new ATOM 0 HA VAL A 8 -9.693 -5.197 -7.667 1.00 31.45 H new ATOM 0 HB VAL A 8 -7.365 -4.382 -8.196 1.00 31.42 H new ATOM 0 HG11 VAL A 8 -5.459 -5.532 -7.149 1.00 45.34 H new ATOM 0 HG12 VAL A 8 -6.395 -4.590 -5.964 1.00 45.34 H new ATOM 0 HG13 VAL A 8 -6.574 -6.359 -6.036 1.00 45.34 H new ATOM 0 HG21 VAL A 8 -6.577 -6.525 -9.117 1.00 55.23 H new ATOM 0 HG22 VAL A 8 -7.739 -7.391 -8.085 1.00 55.23 H new ATOM 0 HG23 VAL A 8 -8.325 -6.303 -9.365 1.00 55.23 H new ATOM 152 N ALA A 9 -8.682 -6.220 -4.736 1.00 65.43 N ATOM 153 CA ALA A 9 -8.796 -7.286 -3.749 1.00 41.13 C ATOM 154 C ALA A 9 -10.234 -7.780 -3.638 1.00 25.11 C ATOM 155 O ALA A 9 -10.483 -8.913 -3.230 1.00 71.55 O ATOM 156 CB ALA A 9 -8.293 -6.809 -2.395 1.00 42.33 C ATOM 0 H ALA A 9 -8.286 -5.352 -4.375 1.00 65.43 H new ATOM 0 HA ALA A 9 -8.178 -8.121 -4.080 1.00 41.13 H new ATOM 0 HB1 ALA A 9 -8.384 -7.616 -1.668 1.00 42.33 H new ATOM 0 HB2 ALA A 9 -7.247 -6.513 -2.479 1.00 42.33 H new ATOM 0 HB3 ALA A 9 -8.886 -5.956 -2.066 1.00 42.33 H new ATOM 162 N GLY A 10 -11.180 -6.919 -4.005 1.00 61.41 N ATOM 163 CA GLY A 10 -12.583 -7.287 -3.937 1.00 25.11 C ATOM 164 C GLY A 10 -13.066 -7.962 -5.205 1.00 3.31 C ATOM 165 O GLY A 10 -13.897 -8.869 -5.155 1.00 52.42 O ATOM 0 H GLY A 10 -11.000 -5.975 -4.347 1.00 61.41 H new ATOM 0 HA2 GLY A 10 -12.740 -7.956 -3.091 1.00 25.11 H new ATOM 0 HA3 GLY A 10 -13.181 -6.395 -3.753 1.00 25.11 H new ATOM 169 N TYR A 11 -12.547 -7.520 -6.345 1.00 42.22 N ATOM 170 CA TYR A 11 -12.934 -8.084 -7.631 1.00 72.35 C ATOM 171 C TYR A 11 -12.760 -9.601 -7.635 1.00 14.31 C ATOM 172 O TYR A 11 -13.639 -10.336 -8.082 1.00 43.11 O ATOM 173 CB TYR A 11 -12.105 -7.463 -8.756 1.00 61.03 C ATOM 174 CG TYR A 11 -12.379 -8.064 -10.115 1.00 21.33 C ATOM 175 CD1 TYR A 11 -13.679 -8.299 -10.543 1.00 33.13 C ATOM 176 CD2 TYR A 11 -11.337 -8.398 -10.972 1.00 43.03 C ATOM 177 CE1 TYR A 11 -13.935 -8.851 -11.784 1.00 14.35 C ATOM 178 CE2 TYR A 11 -11.583 -8.948 -12.215 1.00 4.31 C ATOM 179 CZ TYR A 11 -12.883 -9.173 -12.616 1.00 64.34 C ATOM 180 OH TYR A 11 -13.133 -9.720 -13.854 1.00 61.13 O ATOM 0 H TYR A 11 -11.856 -6.772 -6.404 1.00 42.22 H new ATOM 0 HA TYR A 11 -13.987 -7.855 -7.796 1.00 72.35 H new ATOM 0 HB2 TYR A 11 -12.306 -6.392 -8.795 1.00 61.03 H new ATOM 0 HB3 TYR A 11 -11.047 -7.581 -8.523 1.00 61.03 H new ATOM 0 HD1 TYR A 11 -14.505 -8.046 -9.895 1.00 33.13 H new ATOM 0 HD2 TYR A 11 -10.317 -8.225 -10.661 1.00 43.03 H new ATOM 0 HE1 TYR A 11 -14.952 -9.029 -12.100 1.00 14.35 H new ATOM 0 HE2 TYR A 11 -10.762 -9.200 -12.869 1.00 4.31 H new ATOM 0 HH TYR A 11 -12.285 -9.887 -14.315 1.00 61.13 H new ATOM 190 N ASP A 12 -11.619 -10.059 -7.132 1.00 65.02 N ATOM 191 CA ASP A 12 -11.328 -11.487 -7.075 1.00 75.54 C ATOM 192 C ASP A 12 -12.391 -12.226 -6.270 1.00 41.32 C ATOM 193 O ASP A 12 -12.656 -13.405 -6.508 1.00 63.40 O ATOM 194 CB ASP A 12 -9.948 -11.724 -6.459 1.00 50.20 C ATOM 195 CG ASP A 12 -9.413 -13.111 -6.753 1.00 64.33 C ATOM 196 OD1 ASP A 12 -8.956 -13.343 -7.892 1.00 0.04 O ATOM 197 OD2 ASP A 12 -9.451 -13.966 -5.843 1.00 71.04 O1- ATOM 0 H ASP A 12 -10.881 -9.463 -6.758 1.00 65.02 H new ATOM 0 HA ASP A 12 -11.334 -11.875 -8.094 1.00 75.54 H new ATOM 0 HB2 ASP A 12 -9.250 -10.980 -6.842 1.00 50.20 H new ATOM 0 HB3 ASP A 12 -10.006 -11.581 -5.380 1.00 50.20 H new ATOM 202 N ILE A 13 -12.997 -11.527 -5.317 1.00 22.04 N ATOM 203 CA ILE A 13 -14.032 -12.117 -4.476 1.00 12.43 C ATOM 204 C ILE A 13 -15.401 -12.023 -5.143 1.00 51.45 C ATOM 205 O ILE A 13 -16.243 -12.905 -4.980 1.00 22.14 O ATOM 206 CB ILE A 13 -14.096 -11.434 -3.098 1.00 42.50 C ATOM 207 CG1 ILE A 13 -12.705 -11.393 -2.461 1.00 34.34 C ATOM 208 CG2 ILE A 13 -15.078 -12.161 -2.192 1.00 53.52 C ATOM 209 CD1 ILE A 13 -12.089 -12.760 -2.266 1.00 32.12 C ATOM 0 H ILE A 13 -12.789 -10.551 -5.107 1.00 22.04 H new ATOM 0 HA ILE A 13 -13.768 -13.166 -4.339 1.00 12.43 H new ATOM 0 HB ILE A 13 -14.445 -10.410 -3.231 1.00 42.50 H new ATOM 0 HG12 ILE A 13 -12.045 -10.792 -3.087 1.00 34.34 H new ATOM 0 HG13 ILE A 13 -12.771 -10.892 -1.495 1.00 34.34 H new ATOM 0 HG21 ILE A 13 -15.112 -11.666 -1.221 1.00 53.52 H new ATOM 0 HG22 ILE A 13 -16.070 -12.144 -2.643 1.00 53.52 H new ATOM 0 HG23 ILE A 13 -14.756 -13.194 -2.062 1.00 53.52 H new ATOM 0 HD11 ILE A 13 -11.105 -12.654 -1.810 1.00 32.12 H new ATOM 0 HD12 ILE A 13 -12.728 -13.357 -1.615 1.00 32.12 H new ATOM 0 HD13 ILE A 13 -11.990 -13.256 -3.232 1.00 32.12 H new ATOM 221 N ALA A 14 -15.614 -10.948 -5.893 1.00 52.22 N ATOM 222 CA ALA A 14 -16.879 -10.739 -6.587 1.00 55.53 C ATOM 223 C ALA A 14 -17.008 -11.672 -7.787 1.00 42.14 C ATOM 224 O ALA A 14 -18.114 -12.014 -8.204 1.00 70.44 O ATOM 225 CB ALA A 14 -17.007 -9.289 -7.027 1.00 43.50 C ATOM 0 H ALA A 14 -14.927 -10.208 -6.036 1.00 52.22 H new ATOM 0 HA ALA A 14 -17.688 -10.969 -5.893 1.00 55.53 H new ATOM 0 HB1 ALA A 14 -17.956 -9.148 -7.544 1.00 43.50 H new ATOM 0 HB2 ALA A 14 -16.970 -8.639 -6.153 1.00 43.50 H new ATOM 0 HB3 ALA A 14 -16.187 -9.039 -7.700 1.00 43.50 H new ATOM 231 N SER A 15 -15.869 -12.080 -8.338 1.00 12.33 N ATOM 232 CA SER A 15 -15.854 -12.969 -9.493 1.00 20.03 C ATOM 233 C SER A 15 -16.587 -14.271 -9.185 1.00 21.21 C ATOM 234 O SER A 15 -17.156 -14.902 -10.076 1.00 23.43 O ATOM 235 CB SER A 15 -14.414 -13.268 -9.915 1.00 21.01 C ATOM 236 OG SER A 15 -14.377 -13.950 -11.156 1.00 30.13 O ATOM 0 H SER A 15 -14.945 -11.809 -8.003 1.00 12.33 H new ATOM 0 HA SER A 15 -16.368 -12.468 -10.313 1.00 20.03 H new ATOM 0 HB2 SER A 15 -13.853 -12.336 -9.992 1.00 21.01 H new ATOM 0 HB3 SER A 15 -13.926 -13.872 -9.150 1.00 21.01 H new ATOM 0 HG SER A 15 -13.446 -14.128 -11.404 1.00 30.13 H new