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 -17.469 0.385 -3.095 1.00 71.22 N ATOM 72 CA LEU A 7 -16.259 0.145 -3.861 1.00 51.42 C ATOM 73 C LEU A 7 -15.204 1.185 -3.480 1.00 42.14 C ATOM 74 O LEU A 7 -14.011 0.968 -3.684 1.00 61.33 O ATOM 75 CB LEU A 7 -16.572 0.106 -5.358 1.00 5.41 C ATOM 76 CG LEU A 7 -17.205 -1.186 -5.877 1.00 22.20 C ATOM 77 CD1 LEU A 7 -17.428 -1.118 -7.389 1.00 2.41 C ATOM 78 CD2 LEU A 7 -16.373 -2.406 -5.475 1.00 65.21 C ATOM 0 HA LEU A 7 -15.843 -0.833 -3.620 1.00 51.42 H new ATOM 0 HB2 LEU A 7 -17.241 0.934 -5.591 1.00 5.41 H new ATOM 0 HB3 LEU A 7 -15.647 0.280 -5.907 1.00 5.41 H new ATOM 0 HG LEU A 7 -18.184 -1.297 -5.411 1.00 22.20 H new ATOM 0 HD11 LEU A 7 -17.879 -2.049 -7.732 1.00 2.41 H new ATOM 0 HD12 LEU A 7 -18.092 -0.286 -7.622 1.00 2.41 H new ATOM 0 HD13 LEU A 7 -16.472 -0.971 -7.892 1.00 2.41 H new ATOM 0 HD21 LEU A 7 -16.846 -3.311 -5.857 1.00 65.21 H new ATOM 0 HD22 LEU A 7 -15.370 -2.316 -5.893 1.00 65.21 H new ATOM 0 HD23 LEU A 7 -16.309 -2.461 -4.388 1.00 65.21 H new ATOM 90 N LEU A 8 -15.683 2.293 -2.933 1.00 51.15 N ATOM 91 CA LEU A 8 -14.796 3.368 -2.521 1.00 24.13 C ATOM 92 C LEU A 8 -13.914 2.884 -1.369 1.00 0.42 C ATOM 93 O LEU A 8 -12.809 3.388 -1.173 1.00 2.32 O ATOM 94 CB LEU A 8 -15.599 4.629 -2.193 1.00 53.54 C ATOM 95 CG LEU A 8 -15.175 5.904 -2.926 1.00 15.33 C ATOM 96 CD1 LEU A 8 -13.691 6.199 -2.701 1.00 14.04 C ATOM 97 CD2 LEU A 8 -15.524 5.822 -4.413 1.00 22.13 C ATOM 0 H LEU A 8 -16.674 2.469 -2.766 1.00 51.15 H new ATOM 0 HA LEU A 8 -14.129 3.645 -3.338 1.00 24.13 H new ATOM 0 HB2 LEU A 8 -16.648 4.436 -2.418 1.00 53.54 H new ATOM 0 HB3 LEU A 8 -15.531 4.810 -1.120 1.00 53.54 H new ATOM 0 HG LEU A 8 -15.736 6.740 -2.509 1.00 15.33 H new ATOM 0 HD11 LEU A 8 -13.416 7.110 -3.233 1.00 14.04 H new ATOM 0 HD12 LEU A 8 -13.504 6.330 -1.635 1.00 14.04 H new ATOM 0 HD13 LEU A 8 -13.094 5.367 -3.074 1.00 14.04 H new ATOM 0 HD21 LEU A 8 -15.212 6.740 -4.911 1.00 22.13 H new ATOM 0 HD22 LEU A 8 -15.008 4.973 -4.861 1.00 22.13 H new ATOM 0 HD23 LEU A 8 -16.600 5.694 -4.528 1.00 22.13 H new ATOM 109 N GLY A 9 -14.435 1.910 -0.636 1.00 21.25 N ATOM 110 CA GLY A 9 -13.709 1.352 0.491 1.00 51.25 C ATOM 111 C GLY A 9 -12.747 0.253 0.034 1.00 70.04 C ATOM 112 O GLY A 9 -11.685 0.067 0.627 1.00 10.54 O ATOM 0 H GLY A 9 -15.351 1.494 -0.801 1.00 21.25 H new ATOM 0 HA2 GLY A 9 -13.152 2.141 0.996 1.00 51.25 H new ATOM 0 HA3 GLY A 9 -14.413 0.945 1.216 1.00 51.25 H new ATOM 116 N PHE A 10 -13.153 -0.446 -1.016 1.00 20.40 N ATOM 117 CA PHE A 10 -12.340 -1.520 -1.560 1.00 34.30 C ATOM 118 C PHE A 10 -10.957 -1.009 -1.967 1.00 13.40 C ATOM 119 O PHE A 10 -9.951 -1.677 -1.729 1.00 60.34 O ATOM 120 CB PHE A 10 -13.064 -2.044 -2.802 1.00 70.31 C ATOM 121 CG PHE A 10 -12.838 -3.532 -3.073 1.00 33.43 C ATOM 122 CD1 PHE A 10 -11.687 -3.949 -3.664 1.00 53.32 C ATOM 123 CD2 PHE A 10 -13.789 -4.439 -2.722 1.00 41.00 C ATOM 124 CE1 PHE A 10 -11.478 -5.331 -3.915 1.00 64.43 C ATOM 125 CE2 PHE A 10 -13.580 -5.821 -2.973 1.00 52.41 C ATOM 126 CZ PHE A 10 -12.428 -6.237 -3.564 1.00 12.14 C ATOM 0 H PHE A 10 -14.035 -0.289 -1.504 1.00 20.40 H new ATOM 0 HA PHE A 10 -12.203 -2.299 -0.810 1.00 34.30 H new ATOM 0 HB2 PHE A 10 -14.133 -1.864 -2.690 1.00 70.31 H new ATOM 0 HB3 PHE A 10 -12.734 -1.473 -3.670 1.00 70.31 H new ATOM 0 HD1 PHE A 10 -10.932 -3.229 -3.943 1.00 53.32 H new ATOM 0 HD2 PHE A 10 -14.703 -4.108 -2.252 1.00 41.00 H new ATOM 0 HE1 PHE A 10 -10.564 -5.662 -4.385 1.00 64.43 H new ATOM 0 HE2 PHE A 10 -14.335 -6.541 -2.695 1.00 52.41 H new ATOM 0 HZ PHE A 10 -12.268 -7.288 -3.754 1.00 12.14 H new ATOM 136 N LEU A 11 -10.951 0.168 -2.574 1.00 74.13 N ATOM 137 CA LEU A 11 -9.708 0.776 -3.016 1.00 14.22 C ATOM 138 C LEU A 11 -8.946 1.311 -1.802 1.00 34.33 C ATOM 139 O LEU A 11 -7.730 1.152 -1.707 1.00 14.22 O ATOM 140 CB LEU A 11 -9.980 1.834 -4.086 1.00 42.13 C ATOM 141 CG LEU A 11 -10.423 1.308 -5.453 1.00 15.12 C ATOM 142 CD1 LEU A 11 -11.163 -0.024 -5.314 1.00 33.41 C ATOM 143 CD2 LEU A 11 -11.256 2.351 -6.199 1.00 22.23 C ATOM 0 H LEU A 11 -11.788 0.717 -2.770 1.00 74.13 H new ATOM 0 HA LEU A 11 -9.069 0.032 -3.491 1.00 14.22 H new ATOM 0 HB2 LEU A 11 -10.749 2.510 -3.713 1.00 42.13 H new ATOM 0 HB3 LEU A 11 -9.074 2.425 -4.222 1.00 42.13 H new ATOM 0 HG LEU A 11 -9.532 1.121 -6.052 1.00 15.12 H new ATOM 0 HD11 LEU A 11 -11.467 -0.376 -6.300 1.00 33.41 H new ATOM 0 HD12 LEU A 11 -10.504 -0.760 -4.853 1.00 33.41 H new ATOM 0 HD13 LEU A 11 -12.046 0.114 -4.690 1.00 33.41 H new ATOM 0 HD21 LEU A 11 -11.558 1.951 -7.167 1.00 22.23 H new ATOM 0 HD22 LEU A 11 -12.143 2.594 -5.614 1.00 22.23 H new ATOM 0 HD23 LEU A 11 -10.662 3.253 -6.348 1.00 22.23 H new ATOM 155 N ALA A 12 -9.693 1.935 -0.902 1.00 11.21 N ATOM 156 CA ALA A 12 -9.103 2.495 0.302 1.00 20.42 C ATOM 157 C ALA A 12 -8.382 1.388 1.073 1.00 63.02 C ATOM 158 O ALA A 12 -7.351 1.632 1.697 1.00 44.45 O ATOM 159 CB ALA A 12 -10.193 3.172 1.136 1.00 51.44 C ATOM 0 H ALA A 12 -10.701 2.065 -0.983 1.00 11.21 H new ATOM 0 HA ALA A 12 -8.364 3.256 0.050 1.00 20.42 H new ATOM 0 HB1 ALA A 12 -9.751 3.592 2.040 1.00 51.44 H new ATOM 0 HB2 ALA A 12 -10.655 3.969 0.553 1.00 51.44 H new ATOM 0 HB3 ALA A 12 -10.950 2.437 1.410 1.00 51.44 H new ATOM 165 N ALA A 13 -8.952 0.195 1.005 1.00 13.14 N ATOM 166 CA ALA A 13 -8.376 -0.951 1.689 1.00 1.33 C ATOM 167 C ALA A 13 -7.018 -1.281 1.066 1.00 0.10 C ATOM 168 O ALA A 13 -6.054 -1.554 1.779 1.00 41.41 O ATOM 169 CB ALA A 13 -9.350 -2.129 1.623 1.00 62.42 C ATOM 0 H ALA A 13 -9.808 -0.004 0.486 1.00 13.14 H new ATOM 0 HA ALA A 13 -8.210 -0.725 2.742 1.00 1.33 H new ATOM 0 HB1 ALA A 13 -8.917 -2.988 2.136 1.00 62.42 H new ATOM 0 HB2 ALA A 13 -10.288 -1.853 2.105 1.00 62.42 H new ATOM 0 HB3 ALA A 13 -9.540 -2.386 0.581 1.00 62.42 H new ATOM 175 N GLY A 14 -6.986 -1.246 -0.259 1.00 32.20 N ATOM 176 CA GLY A 14 -5.763 -1.539 -0.986 1.00 31.41 C ATOM 177 C GLY A 14 -4.684 -0.495 -0.687 1.00 73.30 C ATOM 178 O GLY A 14 -3.498 -0.815 -0.658 1.00 2.51 O ATOM 0 H GLY A 14 -7.788 -1.019 -0.847 1.00 32.20 H new ATOM 0 HA2 GLY A 14 -5.401 -2.530 -0.712 1.00 31.41 H new ATOM 0 HA3 GLY A 14 -5.968 -1.559 -2.056 1.00 31.41 H new ATOM 182 N SER A 15 -5.137 0.731 -0.470 1.00 65.23 N ATOM 183 CA SER A 15 -4.225 1.824 -0.173 1.00 10.44 C ATOM 184 C SER A 15 -3.378 1.479 1.053 1.00 63.33 C ATOM 185 O SER A 15 -2.213 1.866 1.135 1.00 53.10 O ATOM 186 CB SER A 15 -4.988 3.130 0.057 1.00 41.22 C ATOM 187 OG SER A 15 -4.396 3.918 1.087 1.00 30.02 O ATOM 0 H SER A 15 -6.123 0.992 -0.494 1.00 65.23 H new ATOM 0 HA SER A 15 -3.568 1.966 -1.031 1.00 10.44 H new ATOM 0 HB2 SER A 15 -5.013 3.704 -0.870 1.00 41.22 H new ATOM 0 HB3 SER A 15 -6.021 2.905 0.321 1.00 41.22 H new ATOM 0 HG SER A 15 -4.910 4.744 1.203 1.00 30.02 H new ATOM 193 N LYS A 16 -3.995 0.756 1.976 1.00 23.43 N ATOM 194 CA LYS A 16 -3.312 0.356 3.194 1.00 23.32 C ATOM 195 C LYS A 16 -2.127 -0.543 2.837 1.00 55.11 C ATOM 196 O LYS A 16 -0.979 -0.205 3.121 1.00 33.31 O ATOM 197 CB LYS A 16 -4.297 -0.284 4.174 1.00 50.05 C ATOM 198 CG LYS A 16 -5.393 0.706 4.576 1.00 73.44 C ATOM 199 CD LYS A 16 -4.899 1.659 5.667 1.00 4.30 C ATOM 200 CE LYS A 16 -5.011 1.015 7.050 1.00 10.24 C ATOM 201 NZ LYS A 16 -4.643 1.986 8.104 1.00 15.11 N ATOM 0 H LYS A 16 -4.961 0.437 1.905 1.00 23.43 H new ATOM 0 HA LYS A 16 -2.907 1.228 3.708 1.00 23.32 H new ATOM 0 HB2 LYS A 16 -4.748 -1.166 3.718 1.00 50.05 H new ATOM 0 HB3 LYS A 16 -3.764 -0.622 5.062 1.00 50.05 H new ATOM 0 HG2 LYS A 16 -5.708 1.279 3.704 1.00 73.44 H new ATOM 0 HG3 LYS A 16 -6.267 0.161 4.933 1.00 73.44 H new ATOM 0 HD2 LYS A 16 -3.862 1.934 5.473 1.00 4.30 H new ATOM 0 HD3 LYS A 16 -5.482 2.579 5.642 1.00 4.30 H new ATOM 0 HE2 LYS A 16 -6.029 0.662 7.212 1.00 10.24 H new ATOM 0 HE3 LYS A 16 -4.359 0.144 7.106 1.00 10.24 H new ATOM 0 HZ1 LYS A 16 -4.724 1.533 9.037 1.00 15.11 H new ATOM 0 HZ2 LYS A 16 -3.663 2.303 7.957 1.00 15.11 H new ATOM 0 HZ3 LYS A 16 -5.282 2.805 8.060 1.00 15.11 H new