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 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.369 0.228 -3.118 1.00 30.24 N ATOM 72 CA LEU A 7 -16.426 0.972 -3.934 1.00 4.34 C ATOM 73 C LEU A 7 -16.073 2.284 -3.230 1.00 22.11 C ATOM 74 O LEU A 7 -15.175 3.005 -3.664 1.00 75.02 O ATOM 75 CB LEU A 7 -16.975 1.162 -5.350 1.00 0.53 C ATOM 76 CG LEU A 7 -15.973 0.964 -6.489 1.00 30.31 C ATOM 77 CD1 LEU A 7 -16.603 0.180 -7.642 1.00 62.00 C ATOM 78 CD2 LEU A 7 -15.399 2.304 -6.954 1.00 33.24 C ATOM 0 HA LEU A 7 -15.498 0.412 -4.050 1.00 4.34 H new ATOM 0 HB2 LEU A 7 -17.801 0.466 -5.494 1.00 0.53 H new ATOM 0 HB3 LEU A 7 -17.388 2.168 -5.426 1.00 0.53 H new ATOM 0 HG LEU A 7 -15.140 0.371 -6.112 1.00 30.31 H new ATOM 0 HD11 LEU A 7 -15.870 0.053 -8.439 1.00 62.00 H new ATOM 0 HD12 LEU A 7 -16.924 -0.798 -7.284 1.00 62.00 H new ATOM 0 HD13 LEU A 7 -17.465 0.726 -8.025 1.00 62.00 H new ATOM 0 HD21 LEU A 7 -14.690 2.135 -7.764 1.00 33.24 H new ATOM 0 HD22 LEU A 7 -16.208 2.943 -7.308 1.00 33.24 H new ATOM 0 HD23 LEU A 7 -14.890 2.790 -6.122 1.00 33.24 H new ATOM 90 N LEU A 8 -16.797 2.556 -2.155 1.00 71.55 N ATOM 91 CA LEU A 8 -16.573 3.768 -1.387 1.00 62.15 C ATOM 92 C LEU A 8 -15.077 3.918 -1.106 1.00 11.35 C ATOM 93 O LEU A 8 -14.537 5.023 -1.171 1.00 53.34 O ATOM 94 CB LEU A 8 -17.438 3.771 -0.125 1.00 62.14 C ATOM 95 CG LEU A 8 -18.425 4.933 0.010 1.00 12.22 C ATOM 96 CD1 LEU A 8 -17.687 6.271 0.099 1.00 15.23 C ATOM 97 CD2 LEU A 8 -19.448 4.918 -1.128 1.00 73.35 C ATOM 0 H LEU A 8 -17.541 1.956 -1.797 1.00 71.55 H new ATOM 0 HA LEU A 8 -16.881 4.643 -1.959 1.00 62.15 H new ATOM 0 HB2 LEU A 8 -18.000 2.838 -0.092 1.00 62.14 H new ATOM 0 HB3 LEU A 8 -16.779 3.778 0.743 1.00 62.14 H new ATOM 0 HG LEU A 8 -18.977 4.806 0.941 1.00 12.22 H new ATOM 0 HD11 LEU A 8 -18.411 7.080 0.194 1.00 15.23 H new ATOM 0 HD12 LEU A 8 -17.030 6.267 0.969 1.00 15.23 H new ATOM 0 HD13 LEU A 8 -17.093 6.420 -0.803 1.00 15.23 H new ATOM 0 HD21 LEU A 8 -20.137 5.754 -1.008 1.00 73.35 H new ATOM 0 HD22 LEU A 8 -18.931 5.008 -2.083 1.00 73.35 H new ATOM 0 HD23 LEU A 8 -20.005 3.982 -1.104 1.00 73.35 H new ATOM 109 N GLY A 9 -14.448 2.793 -0.800 1.00 44.20 N ATOM 110 CA GLY A 9 -13.024 2.786 -0.509 1.00 73.40 C ATOM 111 C GLY A 9 -12.458 1.366 -0.580 1.00 2.04 C ATOM 112 O GLY A 9 -11.550 1.019 0.175 1.00 75.01 O ATOM 0 H GLY A 9 -14.898 1.879 -0.747 1.00 44.20 H new ATOM 0 HA2 GLY A 9 -12.501 3.426 -1.219 1.00 73.40 H new ATOM 0 HA3 GLY A 9 -12.850 3.202 0.483 1.00 73.40 H new ATOM 116 N PHE A 10 -13.016 0.586 -1.494 1.00 43.41 N ATOM 117 CA PHE A 10 -12.577 -0.788 -1.673 1.00 62.11 C ATOM 118 C PHE A 10 -11.076 -0.851 -1.962 1.00 4.13 C ATOM 119 O PHE A 10 -10.363 -1.672 -1.387 1.00 40.31 O ATOM 120 CB PHE A 10 -13.339 -1.348 -2.875 1.00 65.44 C ATOM 121 CG PHE A 10 -12.568 -2.409 -3.661 1.00 73.11 C ATOM 122 CD1 PHE A 10 -12.608 -2.412 -5.021 1.00 71.51 C ATOM 123 CD2 PHE A 10 -11.842 -3.351 -3.002 1.00 51.42 C ATOM 124 CE1 PHE A 10 -11.893 -3.397 -5.751 1.00 71.35 C ATOM 125 CE2 PHE A 10 -11.126 -4.337 -3.731 1.00 31.45 C ATOM 126 CZ PHE A 10 -11.167 -4.339 -5.091 1.00 1.14 C ATOM 0 H PHE A 10 -13.768 0.879 -2.118 1.00 43.41 H new ATOM 0 HA PHE A 10 -12.770 -1.361 -0.766 1.00 62.11 H new ATOM 0 HB2 PHE A 10 -14.278 -1.779 -2.528 1.00 65.44 H new ATOM 0 HB3 PHE A 10 -13.593 -0.527 -3.546 1.00 65.44 H new ATOM 0 HD1 PHE A 10 -13.184 -1.664 -5.545 1.00 71.51 H new ATOM 0 HD2 PHE A 10 -11.810 -3.349 -1.922 1.00 51.42 H new ATOM 0 HE1 PHE A 10 -11.925 -3.399 -6.831 1.00 71.35 H new ATOM 0 HE2 PHE A 10 -10.549 -5.085 -3.206 1.00 31.45 H new ATOM 0 HZ PHE A 10 -10.623 -5.089 -5.646 1.00 1.14 H new ATOM 136 N LEU A 11 -10.640 0.028 -2.852 1.00 3.23 N ATOM 137 CA LEU A 11 -9.236 0.083 -3.225 1.00 44.55 C ATOM 138 C LEU A 11 -8.448 0.794 -2.123 1.00 4.12 C ATOM 139 O LEU A 11 -7.384 0.330 -1.716 1.00 61.54 O ATOM 140 CB LEU A 11 -9.072 0.718 -4.607 1.00 61.13 C ATOM 141 CG LEU A 11 -9.670 -0.063 -5.778 1.00 31.52 C ATOM 142 CD1 LEU A 11 -9.537 -1.571 -5.558 1.00 21.01 C ATOM 143 CD2 LEU A 11 -11.120 0.353 -6.032 1.00 35.44 C ATOM 0 H LEU A 11 -11.234 0.708 -3.326 1.00 3.23 H new ATOM 0 HA LEU A 11 -8.826 -0.923 -3.313 1.00 44.55 H new ATOM 0 HB2 LEU A 11 -9.527 1.708 -4.586 1.00 61.13 H new ATOM 0 HB3 LEU A 11 -8.008 0.860 -4.796 1.00 61.13 H new ATOM 0 HG LEU A 11 -9.103 0.182 -6.676 1.00 31.52 H new ATOM 0 HD11 LEU A 11 -9.970 -2.102 -6.406 1.00 21.01 H new ATOM 0 HD12 LEU A 11 -8.483 -1.834 -5.466 1.00 21.01 H new ATOM 0 HD13 LEU A 11 -10.063 -1.853 -4.646 1.00 21.01 H new ATOM 0 HD21 LEU A 11 -11.521 -0.218 -6.870 1.00 35.44 H new ATOM 0 HD22 LEU A 11 -11.716 0.157 -5.141 1.00 35.44 H new ATOM 0 HD23 LEU A 11 -11.158 1.417 -6.267 1.00 35.44 H new ATOM 155 N ALA A 12 -9.000 1.911 -1.672 1.00 22.41 N ATOM 156 CA ALA A 12 -8.363 2.692 -0.626 1.00 1.42 C ATOM 157 C ALA A 12 -8.046 1.782 0.562 1.00 42.25 C ATOM 158 O ALA A 12 -7.025 1.956 1.227 1.00 15.23 O ATOM 159 CB ALA A 12 -9.269 3.863 -0.238 1.00 3.40 C ATOM 0 H ALA A 12 -9.882 2.294 -2.012 1.00 22.41 H new ATOM 0 HA ALA A 12 -7.422 3.112 -0.980 1.00 1.42 H new ATOM 0 HB1 ALA A 12 -8.791 4.449 0.547 1.00 3.40 H new ATOM 0 HB2 ALA A 12 -9.440 4.495 -1.109 1.00 3.40 H new ATOM 0 HB3 ALA A 12 -10.223 3.480 0.125 1.00 3.40 H new ATOM 165 N ALA A 13 -8.940 0.832 0.794 1.00 1.44 N ATOM 166 CA ALA A 13 -8.768 -0.105 1.890 1.00 43.14 C ATOM 167 C ALA A 13 -7.510 -0.943 1.648 1.00 72.24 C ATOM 168 O ALA A 13 -6.728 -1.175 2.568 1.00 12.05 O ATOM 169 CB ALA A 13 -10.025 -0.967 2.028 1.00 74.22 C ATOM 0 H ALA A 13 -9.786 0.691 0.241 1.00 1.44 H new ATOM 0 HA ALA A 13 -8.633 0.428 2.831 1.00 43.14 H new ATOM 0 HB1 ALA A 13 -9.895 -1.670 2.851 1.00 74.22 H new ATOM 0 HB2 ALA A 13 -10.884 -0.327 2.229 1.00 74.22 H new ATOM 0 HB3 ALA A 13 -10.192 -1.518 1.103 1.00 74.22 H new ATOM 175 N GLY A 14 -7.356 -1.374 0.404 1.00 5.02 N ATOM 176 CA GLY A 14 -6.208 -2.181 0.029 1.00 31.11 C ATOM 177 C GLY A 14 -4.919 -1.357 0.081 1.00 52.15 C ATOM 178 O GLY A 14 -3.853 -1.885 0.396 1.00 64.34 O ATOM 0 H GLY A 14 -8.007 -1.179 -0.356 1.00 5.02 H new ATOM 0 HA2 GLY A 14 -6.125 -3.036 0.700 1.00 31.11 H new ATOM 0 HA3 GLY A 14 -6.350 -2.578 -0.976 1.00 31.11 H new ATOM 182 N SER A 15 -5.059 -0.078 -0.232 1.00 13.02 N ATOM 183 CA SER A 15 -3.919 0.823 -0.225 1.00 41.02 C ATOM 184 C SER A 15 -3.351 0.937 1.191 1.00 21.52 C ATOM 185 O SER A 15 -2.245 1.440 1.381 1.00 11.02 O ATOM 186 CB SER A 15 -4.306 2.205 -0.755 1.00 24.34 C ATOM 187 OG SER A 15 -4.320 2.246 -2.180 1.00 2.31 O ATOM 0 H SER A 15 -5.944 0.356 -0.492 1.00 13.02 H new ATOM 0 HA SER A 15 -3.154 0.412 -0.884 1.00 41.02 H new ATOM 0 HB2 SER A 15 -5.291 2.476 -0.375 1.00 24.34 H new ATOM 0 HB3 SER A 15 -3.603 2.948 -0.378 1.00 24.34 H new ATOM 0 HG SER A 15 -4.573 3.144 -2.479 1.00 2.31 H new ATOM 193 N LYS A 16 -4.135 0.462 2.148 1.00 21.25 N ATOM 194 CA LYS A 16 -3.724 0.505 3.541 1.00 63.13 C ATOM 195 C LYS A 16 -2.406 -0.255 3.703 1.00 4.14 C ATOM 196 O LYS A 16 -1.497 0.212 4.387 1.00 2.43 O ATOM 197 CB LYS A 16 -4.845 -0.009 4.447 1.00 1.11 C ATOM 198 CG LYS A 16 -6.100 0.856 4.309 1.00 64.11 C ATOM 199 CD LYS A 16 -5.987 2.125 5.157 1.00 53.11 C ATOM 200 CE LYS A 16 -6.732 3.290 4.501 1.00 3.42 C ATOM 201 NZ LYS A 16 -7.661 3.920 5.466 1.00 74.31 N ATOM 0 H LYS A 16 -5.052 0.046 1.986 1.00 21.25 H new ATOM 0 HA LYS A 16 -3.540 1.533 3.852 1.00 63.13 H new ATOM 0 HB2 LYS A 16 -5.081 -1.042 4.190 1.00 1.11 H new ATOM 0 HB3 LYS A 16 -4.509 -0.007 5.484 1.00 1.11 H new ATOM 0 HG2 LYS A 16 -6.247 1.125 3.263 1.00 64.11 H new ATOM 0 HG3 LYS A 16 -6.976 0.285 4.618 1.00 64.11 H new ATOM 0 HD2 LYS A 16 -6.396 1.941 6.151 1.00 53.11 H new ATOM 0 HD3 LYS A 16 -4.937 2.387 5.288 1.00 53.11 H new ATOM 0 HE2 LYS A 16 -6.017 4.029 4.140 1.00 3.42 H new ATOM 0 HE3 LYS A 16 -7.287 2.932 3.634 1.00 3.42 H new ATOM 0 HZ1 LYS A 16 -8.158 4.708 5.005 1.00 74.31 H new ATOM 0 HZ2 LYS A 16 -8.354 3.216 5.791 1.00 74.31 H new ATOM 0 HZ3 LYS A 16 -7.124 4.279 6.281 1.00 74.31 H new