USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 15 SER OG : rot 180:sc= -0.0105 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.629 -0.154 -2.512 1.00 72.41 N ATOM 72 CA LEU A 7 -16.683 -0.081 -3.613 1.00 71.35 C ATOM 73 C LEU A 7 -15.976 1.275 -3.582 1.00 3.34 C ATOM 74 O LEU A 7 -14.935 1.452 -4.213 1.00 13.24 O ATOM 75 CB LEU A 7 -17.381 -0.382 -4.940 1.00 61.24 C ATOM 76 CG LEU A 7 -16.490 -0.931 -6.057 1.00 20.12 C ATOM 77 CD1 LEU A 7 -16.306 -2.443 -5.918 1.00 4.30 C ATOM 78 CD2 LEU A 7 -17.036 -0.544 -7.433 1.00 5.22 C ATOM 0 HA LEU A 7 -15.913 -0.845 -3.506 1.00 71.35 H new ATOM 0 HB2 LEU A 7 -18.179 -1.100 -4.753 1.00 61.24 H new ATOM 0 HB3 LEU A 7 -17.853 0.534 -5.296 1.00 61.24 H new ATOM 0 HG LEU A 7 -15.504 -0.477 -5.962 1.00 20.12 H new ATOM 0 HD11 LEU A 7 -15.669 -2.808 -6.724 1.00 4.30 H new ATOM 0 HD12 LEU A 7 -15.840 -2.666 -4.958 1.00 4.30 H new ATOM 0 HD13 LEU A 7 -17.277 -2.934 -5.973 1.00 4.30 H new ATOM 0 HD21 LEU A 7 -16.385 -0.946 -8.209 1.00 5.22 H new ATOM 0 HD22 LEU A 7 -18.040 -0.952 -7.554 1.00 5.22 H new ATOM 0 HD23 LEU A 7 -17.073 0.542 -7.517 1.00 5.22 H new ATOM 90 N LEU A 8 -16.571 2.200 -2.842 1.00 52.10 N ATOM 91 CA LEU A 8 -16.012 3.536 -2.722 1.00 44.23 C ATOM 92 C LEU A 8 -14.775 3.488 -1.823 1.00 34.51 C ATOM 93 O LEU A 8 -14.010 4.448 -1.761 1.00 61.34 O ATOM 94 CB LEU A 8 -17.079 4.523 -2.246 1.00 2.03 C ATOM 95 CG LEU A 8 -17.276 5.768 -3.114 1.00 5.41 C ATOM 96 CD1 LEU A 8 -15.937 6.450 -3.406 1.00 31.24 C ATOM 97 CD2 LEU A 8 -18.037 5.429 -4.396 1.00 32.54 C ATOM 0 H LEU A 8 -17.434 2.050 -2.320 1.00 52.10 H new ATOM 0 HA LEU A 8 -15.685 3.900 -3.696 1.00 44.23 H new ATOM 0 HB2 LEU A 8 -18.031 3.995 -2.181 1.00 2.03 H new ATOM 0 HB3 LEU A 8 -16.823 4.845 -1.236 1.00 2.03 H new ATOM 0 HG LEU A 8 -17.886 6.479 -2.557 1.00 5.41 H new ATOM 0 HD11 LEU A 8 -16.105 7.332 -4.024 1.00 31.24 H new ATOM 0 HD12 LEU A 8 -15.469 6.748 -2.468 1.00 31.24 H new ATOM 0 HD13 LEU A 8 -15.283 5.756 -3.934 1.00 31.24 H new ATOM 0 HD21 LEU A 8 -18.163 6.332 -4.994 1.00 32.54 H new ATOM 0 HD22 LEU A 8 -17.475 4.690 -4.968 1.00 32.54 H new ATOM 0 HD23 LEU A 8 -19.016 5.023 -4.141 1.00 32.54 H new ATOM 109 N GLY A 9 -14.618 2.358 -1.148 1.00 74.22 N ATOM 110 CA GLY A 9 -13.487 2.171 -0.255 1.00 64.04 C ATOM 111 C GLY A 9 -12.659 0.953 -0.665 1.00 14.43 C ATOM 112 O GLY A 9 -11.774 0.521 0.073 1.00 2.14 O ATOM 0 H GLY A 9 -15.255 1.563 -1.202 1.00 74.22 H new ATOM 0 HA2 GLY A 9 -12.859 3.062 -0.266 1.00 64.04 H new ATOM 0 HA3 GLY A 9 -13.844 2.045 0.767 1.00 64.04 H new ATOM 116 N PHE A 10 -12.974 0.432 -1.842 1.00 10.23 N ATOM 117 CA PHE A 10 -12.270 -0.729 -2.360 1.00 22.42 C ATOM 118 C PHE A 10 -10.772 -0.448 -2.491 1.00 43.13 C ATOM 119 O PHE A 10 -9.946 -1.274 -2.107 1.00 61.13 O ATOM 120 CB PHE A 10 -12.845 -1.018 -3.748 1.00 32.13 C ATOM 121 CG PHE A 10 -12.530 -2.421 -4.273 1.00 42.23 C ATOM 122 CD1 PHE A 10 -11.848 -2.572 -5.440 1.00 70.44 C ATOM 123 CD2 PHE A 10 -12.932 -3.514 -3.572 1.00 55.32 C ATOM 124 CE1 PHE A 10 -11.555 -3.873 -5.926 1.00 33.42 C ATOM 125 CE2 PHE A 10 -12.638 -4.816 -4.058 1.00 3.34 C ATOM 126 CZ PHE A 10 -11.956 -4.968 -5.226 1.00 20.23 C ATOM 0 H PHE A 10 -13.708 0.793 -2.452 1.00 10.23 H new ATOM 0 HA PHE A 10 -12.397 -1.574 -1.683 1.00 22.42 H new ATOM 0 HB2 PHE A 10 -13.927 -0.888 -3.716 1.00 32.13 H new ATOM 0 HB3 PHE A 10 -12.456 -0.282 -4.452 1.00 32.13 H new ATOM 0 HD1 PHE A 10 -11.530 -1.703 -5.996 1.00 70.44 H new ATOM 0 HD2 PHE A 10 -13.475 -3.393 -2.646 1.00 55.32 H new ATOM 0 HE1 PHE A 10 -11.013 -3.994 -6.852 1.00 33.42 H new ATOM 0 HE2 PHE A 10 -12.956 -5.685 -3.501 1.00 3.34 H new ATOM 0 HZ PHE A 10 -11.733 -5.958 -5.597 1.00 20.23 H new ATOM 136 N LEU A 11 -10.467 0.722 -3.035 1.00 70.14 N ATOM 137 CA LEU A 11 -9.083 1.122 -3.220 1.00 14.43 C ATOM 138 C LEU A 11 -8.435 1.352 -1.854 1.00 72.05 C ATOM 139 O LEU A 11 -7.305 0.924 -1.619 1.00 72.33 O ATOM 140 CB LEU A 11 -8.995 2.332 -4.154 1.00 73.03 C ATOM 141 CG LEU A 11 -9.047 2.028 -5.652 1.00 62.32 C ATOM 142 CD1 LEU A 11 -7.666 1.639 -6.181 1.00 4.51 C ATOM 143 CD2 LEU A 11 -10.099 0.960 -5.959 1.00 30.40 C ATOM 0 H LEU A 11 -11.155 1.405 -3.353 1.00 70.14 H new ATOM 0 HA LEU A 11 -8.520 0.328 -3.710 1.00 14.43 H new ATOM 0 HB2 LEU A 11 -9.812 3.012 -3.913 1.00 73.03 H new ATOM 0 HB3 LEU A 11 -8.066 2.862 -3.943 1.00 73.03 H new ATOM 0 HG LEU A 11 -9.348 2.936 -6.174 1.00 62.32 H new ATOM 0 HD11 LEU A 11 -7.731 1.428 -7.248 1.00 4.51 H new ATOM 0 HD12 LEU A 11 -6.968 2.460 -6.015 1.00 4.51 H new ATOM 0 HD13 LEU A 11 -7.312 0.751 -5.657 1.00 4.51 H new ATOM 0 HD21 LEU A 11 -10.115 0.763 -7.031 1.00 30.40 H new ATOM 0 HD22 LEU A 11 -9.853 0.042 -5.425 1.00 30.40 H new ATOM 0 HD23 LEU A 11 -11.080 1.313 -5.640 1.00 30.40 H new ATOM 155 N ALA A 12 -9.177 2.026 -0.988 1.00 54.44 N ATOM 156 CA ALA A 12 -8.688 2.317 0.349 1.00 4.13 C ATOM 157 C ALA A 12 -8.229 1.018 1.014 1.00 53.23 C ATOM 158 O ALA A 12 -7.250 1.011 1.758 1.00 55.24 O ATOM 159 CB ALA A 12 -9.783 3.026 1.149 1.00 60.25 C ATOM 0 H ALA A 12 -10.113 2.379 -1.186 1.00 54.44 H new ATOM 0 HA ALA A 12 -7.829 2.986 0.306 1.00 4.13 H new ATOM 0 HB1 ALA A 12 -9.417 3.245 2.152 1.00 60.25 H new ATOM 0 HB2 ALA A 12 -10.053 3.957 0.650 1.00 60.25 H new ATOM 0 HB3 ALA A 12 -10.660 2.382 1.215 1.00 60.25 H new ATOM 165 N ALA A 13 -8.957 -0.049 0.721 1.00 23.12 N ATOM 166 CA ALA A 13 -8.636 -1.351 1.281 1.00 62.13 C ATOM 167 C ALA A 13 -7.202 -1.725 0.901 1.00 32.21 C ATOM 168 O ALA A 13 -6.445 -2.221 1.734 1.00 42.14 O ATOM 169 CB ALA A 13 -9.656 -2.382 0.794 1.00 23.21 C ATOM 0 H ALA A 13 -9.768 -0.039 0.103 1.00 23.12 H new ATOM 0 HA ALA A 13 -8.693 -1.325 2.369 1.00 62.13 H new ATOM 0 HB1 ALA A 13 -9.415 -3.359 1.214 1.00 23.21 H new ATOM 0 HB2 ALA A 13 -10.655 -2.085 1.115 1.00 23.21 H new ATOM 0 HB3 ALA A 13 -9.626 -2.438 -0.294 1.00 23.21 H new ATOM 175 N GLY A 14 -6.871 -1.473 -0.357 1.00 60.34 N ATOM 176 CA GLY A 14 -5.542 -1.777 -0.857 1.00 42.33 C ATOM 177 C GLY A 14 -4.499 -0.837 -0.247 1.00 3.45 C ATOM 178 O GLY A 14 -3.356 -1.233 -0.026 1.00 44.40 O ATOM 0 H GLY A 14 -7.501 -1.061 -1.045 1.00 60.34 H new ATOM 0 HA2 GLY A 14 -5.288 -2.810 -0.621 1.00 42.33 H new ATOM 0 HA3 GLY A 14 -5.528 -1.686 -1.943 1.00 42.33 H new ATOM 182 N SER A 15 -4.931 0.389 0.005 1.00 44.52 N ATOM 183 CA SER A 15 -4.049 1.389 0.584 1.00 2.20 C ATOM 184 C SER A 15 -3.969 1.201 2.100 1.00 52.03 C ATOM 185 O SER A 15 -3.327 1.989 2.793 1.00 61.11 O ATOM 186 CB SER A 15 -4.525 2.804 0.249 1.00 2.43 C ATOM 187 OG SER A 15 -5.144 3.437 1.365 1.00 43.54 O ATOM 0 H SER A 15 -5.880 0.713 -0.181 1.00 44.52 H new ATOM 0 HA SER A 15 -3.056 1.258 0.155 1.00 2.20 H new ATOM 0 HB2 SER A 15 -3.677 3.403 -0.083 1.00 2.43 H new ATOM 0 HB3 SER A 15 -5.230 2.762 -0.581 1.00 2.43 H new ATOM 0 HG SER A 15 -5.433 4.339 1.111 1.00 43.54 H new ATOM 193 N LYS A 16 -4.628 0.153 2.569 1.00 61.52 N ATOM 194 CA LYS A 16 -4.640 -0.149 3.991 1.00 44.22 C ATOM 195 C LYS A 16 -3.216 -0.466 4.452 1.00 52.10 C ATOM 196 O LYS A 16 -2.919 -0.413 5.644 1.00 73.34 O ATOM 197 CB LYS A 16 -5.646 -1.260 4.295 1.00 72.01 C ATOM 198 CG LYS A 16 -5.032 -2.639 4.045 1.00 42.03 C ATOM 199 CD LYS A 16 -4.528 -3.259 5.350 1.00 54.31 C ATOM 200 CE LYS A 16 -5.362 -4.482 5.736 1.00 4.14 C ATOM 201 NZ LYS A 16 -4.546 -5.714 5.650 1.00 44.11 N ATOM 0 H LYS A 16 -5.158 -0.498 1.990 1.00 61.52 H new ATOM 0 HA LYS A 16 -4.975 0.717 4.561 1.00 44.22 H new ATOM 0 HB2 LYS A 16 -5.973 -1.186 5.332 1.00 72.01 H new ATOM 0 HB3 LYS A 16 -6.532 -1.134 3.672 1.00 72.01 H new ATOM 0 HG2 LYS A 16 -5.774 -3.294 3.590 1.00 42.03 H new ATOM 0 HG3 LYS A 16 -4.207 -2.551 3.338 1.00 42.03 H new ATOM 0 HD2 LYS A 16 -3.483 -3.548 5.239 1.00 54.31 H new ATOM 0 HD3 LYS A 16 -4.571 -2.519 6.149 1.00 54.31 H new ATOM 0 HE2 LYS A 16 -5.746 -4.363 6.749 1.00 4.14 H new ATOM 0 HE3 LYS A 16 -6.225 -4.564 5.076 1.00 4.14 H new ATOM 0 HZ1 LYS A 16 -5.127 -6.535 5.915 1.00 44.11 H new ATOM 0 HZ2 LYS A 16 -4.201 -5.834 4.676 1.00 44.11 H new ATOM 0 HZ3 LYS A 16 -3.736 -5.640 6.298 1.00 44.11 H new