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 -17.510 -0.048 -2.780 1.00 42.44 N ATOM 72 CA LEU A 7 -16.818 0.676 -3.834 1.00 61.21 C ATOM 73 C LEU A 7 -16.479 2.084 -3.342 1.00 64.45 C ATOM 74 O LEU A 7 -15.719 2.804 -3.986 1.00 41.32 O ATOM 75 CB LEU A 7 -17.640 0.657 -5.125 1.00 41.24 C ATOM 76 CG LEU A 7 -17.558 -0.627 -5.953 1.00 50.42 C ATOM 77 CD1 LEU A 7 -18.952 -1.098 -6.374 1.00 51.15 C ATOM 78 CD2 LEU A 7 -16.626 -0.447 -7.154 1.00 21.34 C ATOM 0 HA LEU A 7 -15.874 0.187 -4.076 1.00 61.21 H new ATOM 0 HB2 LEU A 7 -18.685 0.835 -4.870 1.00 41.24 H new ATOM 0 HB3 LEU A 7 -17.318 1.490 -5.750 1.00 41.24 H new ATOM 0 HG LEU A 7 -17.129 -1.410 -5.328 1.00 50.42 H new ATOM 0 HD11 LEU A 7 -18.865 -2.012 -6.961 1.00 51.15 H new ATOM 0 HD12 LEU A 7 -19.554 -1.293 -5.486 1.00 51.15 H new ATOM 0 HD13 LEU A 7 -19.431 -0.325 -6.975 1.00 51.15 H new ATOM 0 HD21 LEU A 7 -16.586 -1.374 -7.725 1.00 21.34 H new ATOM 0 HD22 LEU A 7 -17.002 0.355 -7.789 1.00 21.34 H new ATOM 0 HD23 LEU A 7 -15.626 -0.193 -6.803 1.00 21.34 H new ATOM 90 N LEU A 8 -17.060 2.435 -2.203 1.00 55.23 N ATOM 91 CA LEU A 8 -16.828 3.743 -1.617 1.00 3.51 C ATOM 92 C LEU A 8 -15.351 3.874 -1.240 1.00 24.21 C ATOM 93 O LEU A 8 -14.856 4.981 -1.032 1.00 62.54 O ATOM 94 CB LEU A 8 -17.785 3.984 -0.448 1.00 31.51 C ATOM 95 CG LEU A 8 -19.099 4.688 -0.791 1.00 64.45 C ATOM 96 CD1 LEU A 8 -18.875 6.182 -1.029 1.00 52.00 C ATOM 97 CD2 LEU A 8 -19.789 4.015 -1.979 1.00 51.44 C ATOM 0 H LEU A 8 -17.691 1.835 -1.671 1.00 55.23 H new ATOM 0 HA LEU A 8 -17.043 4.528 -2.342 1.00 3.51 H new ATOM 0 HB2 LEU A 8 -18.019 3.022 0.008 1.00 31.51 H new ATOM 0 HB3 LEU A 8 -17.265 4.576 0.305 1.00 31.51 H new ATOM 0 HG LEU A 8 -19.769 4.595 0.064 1.00 64.45 H new ATOM 0 HD11 LEU A 8 -19.825 6.658 -1.271 1.00 52.00 H new ATOM 0 HD12 LEU A 8 -18.461 6.636 -0.129 1.00 52.00 H new ATOM 0 HD13 LEU A 8 -18.179 6.318 -1.857 1.00 52.00 H new ATOM 0 HD21 LEU A 8 -20.721 4.536 -2.201 1.00 51.44 H new ATOM 0 HD22 LEU A 8 -19.135 4.054 -2.850 1.00 51.44 H new ATOM 0 HD23 LEU A 8 -20.004 2.975 -1.733 1.00 51.44 H new ATOM 109 N GLY A 9 -14.688 2.730 -1.164 1.00 63.55 N ATOM 110 CA GLY A 9 -13.278 2.703 -0.815 1.00 62.30 C ATOM 111 C GLY A 9 -12.713 1.286 -0.924 1.00 71.44 C ATOM 112 O GLY A 9 -12.122 0.774 0.026 1.00 34.32 O ATOM 0 H GLY A 9 -15.102 1.814 -1.338 1.00 63.55 H new ATOM 0 HA2 GLY A 9 -12.724 3.371 -1.474 1.00 62.30 H new ATOM 0 HA3 GLY A 9 -13.144 3.075 0.201 1.00 62.30 H new ATOM 116 N PHE A 10 -12.915 0.690 -2.090 1.00 23.34 N ATOM 117 CA PHE A 10 -12.433 -0.659 -2.336 1.00 23.55 C ATOM 118 C PHE A 10 -10.916 -0.672 -2.528 1.00 63.42 C ATOM 119 O PHE A 10 -10.235 -1.583 -2.058 1.00 2.20 O ATOM 120 CB PHE A 10 -13.103 -1.145 -3.623 1.00 55.34 C ATOM 121 CG PHE A 10 -13.460 -2.633 -3.615 1.00 45.45 C ATOM 122 CD1 PHE A 10 -14.757 -3.022 -3.736 1.00 24.24 C ATOM 123 CD2 PHE A 10 -12.479 -3.567 -3.486 1.00 65.31 C ATOM 124 CE1 PHE A 10 -15.089 -4.403 -3.727 1.00 1.15 C ATOM 125 CE2 PHE A 10 -12.811 -4.948 -3.478 1.00 42.01 C ATOM 126 CZ PHE A 10 -14.109 -5.336 -3.599 1.00 41.42 C ATOM 0 H PHE A 10 -13.406 1.117 -2.875 1.00 23.34 H new ATOM 0 HA PHE A 10 -12.670 -1.300 -1.487 1.00 23.55 H new ATOM 0 HB2 PHE A 10 -14.011 -0.565 -3.789 1.00 55.34 H new ATOM 0 HB3 PHE A 10 -12.439 -0.946 -4.464 1.00 55.34 H new ATOM 0 HD1 PHE A 10 -15.535 -2.280 -3.839 1.00 24.24 H new ATOM 0 HD2 PHE A 10 -11.448 -3.258 -3.390 1.00 65.31 H new ATOM 0 HE1 PHE A 10 -16.120 -4.712 -3.822 1.00 1.15 H new ATOM 0 HE2 PHE A 10 -12.033 -5.690 -3.376 1.00 42.01 H new ATOM 0 HZ PHE A 10 -14.361 -6.386 -3.593 1.00 41.42 H new ATOM 136 N LEU A 11 -10.429 0.348 -3.219 1.00 34.33 N ATOM 137 CA LEU A 11 -9.005 0.465 -3.479 1.00 11.04 C ATOM 138 C LEU A 11 -8.295 0.933 -2.207 1.00 72.33 C ATOM 139 O LEU A 11 -7.245 0.403 -1.847 1.00 20.24 O ATOM 140 CB LEU A 11 -8.753 1.366 -4.690 1.00 12.10 C ATOM 141 CG LEU A 11 -9.429 0.940 -5.994 1.00 13.14 C ATOM 142 CD1 LEU A 11 -9.536 -0.584 -6.085 1.00 51.42 C ATOM 143 CD2 LEU A 11 -10.791 1.621 -6.155 1.00 54.13 C ATOM 0 H LEU A 11 -10.996 1.102 -3.607 1.00 34.33 H new ATOM 0 HA LEU A 11 -8.585 -0.506 -3.740 1.00 11.04 H new ATOM 0 HB2 LEU A 11 -9.086 2.374 -4.444 1.00 12.10 H new ATOM 0 HB3 LEU A 11 -7.678 1.419 -4.861 1.00 12.10 H new ATOM 0 HG LEU A 11 -8.804 1.269 -6.825 1.00 13.14 H new ATOM 0 HD11 LEU A 11 -10.020 -0.859 -7.022 1.00 51.42 H new ATOM 0 HD12 LEU A 11 -8.538 -1.022 -6.050 1.00 51.42 H new ATOM 0 HD13 LEU A 11 -10.126 -0.958 -5.248 1.00 51.42 H new ATOM 0 HD21 LEU A 11 -11.250 1.300 -7.090 1.00 54.13 H new ATOM 0 HD22 LEU A 11 -11.436 1.345 -5.321 1.00 54.13 H new ATOM 0 HD23 LEU A 11 -10.658 2.703 -6.168 1.00 54.13 H new ATOM 155 N ALA A 12 -8.897 1.920 -1.561 1.00 32.35 N ATOM 156 CA ALA A 12 -8.337 2.465 -0.336 1.00 23.01 C ATOM 157 C ALA A 12 -8.104 1.330 0.663 1.00 54.12 C ATOM 158 O ALA A 12 -7.199 1.404 1.492 1.00 51.41 O ATOM 159 CB ALA A 12 -9.269 3.546 0.216 1.00 51.11 C ATOM 0 H ALA A 12 -9.768 2.357 -1.863 1.00 32.35 H new ATOM 0 HA ALA A 12 -7.373 2.935 -0.531 1.00 23.01 H new ATOM 0 HB1 ALA A 12 -8.848 3.954 1.135 1.00 51.11 H new ATOM 0 HB2 ALA A 12 -9.377 4.343 -0.519 1.00 51.11 H new ATOM 0 HB3 ALA A 12 -10.246 3.111 0.426 1.00 51.11 H new ATOM 165 N ALA A 13 -8.937 0.306 0.550 1.00 73.41 N ATOM 166 CA ALA A 13 -8.834 -0.844 1.433 1.00 64.42 C ATOM 167 C ALA A 13 -7.428 -1.438 1.326 1.00 61.23 C ATOM 168 O ALA A 13 -6.819 -1.787 2.337 1.00 64.20 O ATOM 169 CB ALA A 13 -9.925 -1.858 1.081 1.00 0.41 C ATOM 0 H ALA A 13 -9.686 0.248 -0.140 1.00 73.41 H new ATOM 0 HA ALA A 13 -8.989 -0.547 2.470 1.00 64.42 H new ATOM 0 HB1 ALA A 13 -9.848 -2.720 1.743 1.00 0.41 H new ATOM 0 HB2 ALA A 13 -10.904 -1.395 1.201 1.00 0.41 H new ATOM 0 HB3 ALA A 13 -9.801 -2.182 0.048 1.00 0.41 H new ATOM 175 N GLY A 14 -6.954 -1.536 0.094 1.00 13.13 N ATOM 176 CA GLY A 14 -5.631 -2.082 -0.158 1.00 0.12 C ATOM 177 C GLY A 14 -4.541 -1.134 0.345 1.00 42.31 C ATOM 178 O GLY A 14 -3.506 -1.578 0.839 1.00 74.53 O ATOM 0 H GLY A 14 -7.462 -1.247 -0.742 1.00 13.13 H new ATOM 0 HA2 GLY A 14 -5.533 -3.049 0.335 1.00 0.12 H new ATOM 0 HA3 GLY A 14 -5.503 -2.255 -1.227 1.00 0.12 H new ATOM 182 N SER A 15 -4.811 0.155 0.202 1.00 42.12 N ATOM 183 CA SER A 15 -3.866 1.170 0.637 1.00 61.22 C ATOM 184 C SER A 15 -3.597 1.027 2.136 1.00 25.13 C ATOM 185 O SER A 15 -2.617 1.566 2.649 1.00 22.41 O ATOM 186 CB SER A 15 -4.383 2.575 0.320 1.00 63.35 C ATOM 187 OG SER A 15 -3.582 3.587 0.925 1.00 64.24 O ATOM 0 H SER A 15 -5.670 0.520 -0.209 1.00 42.12 H new ATOM 0 HA SER A 15 -2.933 1.025 0.093 1.00 61.22 H new ATOM 0 HB2 SER A 15 -4.397 2.721 -0.760 1.00 63.35 H new ATOM 0 HB3 SER A 15 -5.412 2.670 0.668 1.00 63.35 H new ATOM 0 HG SER A 15 -3.943 4.469 0.698 1.00 64.24 H new ATOM 193 N LYS A 16 -4.486 0.300 2.797 1.00 43.14 N ATOM 194 CA LYS A 16 -4.356 0.080 4.229 1.00 35.04 C ATOM 195 C LYS A 16 -3.058 -0.680 4.508 1.00 32.12 C ATOM 196 O LYS A 16 -2.341 -0.362 5.455 1.00 42.22 O ATOM 197 CB LYS A 16 -5.606 -0.612 4.779 1.00 55.41 C ATOM 198 CG LYS A 16 -6.853 0.243 4.548 1.00 14.34 C ATOM 199 CD LYS A 16 -7.240 1.001 5.819 1.00 31.03 C ATOM 200 CE LYS A 16 -8.450 0.355 6.496 1.00 22.42 C ATOM 201 NZ LYS A 16 -9.706 0.970 6.010 1.00 74.34 N ATOM 0 H LYS A 16 -5.298 -0.144 2.369 1.00 43.14 H new ATOM 0 HA LYS A 16 -4.288 1.031 4.757 1.00 35.04 H new ATOM 0 HB2 LYS A 16 -5.731 -1.581 4.297 1.00 55.41 H new ATOM 0 HB3 LYS A 16 -5.482 -0.800 5.845 1.00 55.41 H new ATOM 0 HG2 LYS A 16 -6.669 0.951 3.740 1.00 14.34 H new ATOM 0 HG3 LYS A 16 -7.681 -0.392 4.233 1.00 14.34 H new ATOM 0 HD2 LYS A 16 -6.397 1.015 6.510 1.00 31.03 H new ATOM 0 HD3 LYS A 16 -7.467 2.038 5.573 1.00 31.03 H new ATOM 0 HE2 LYS A 16 -8.460 -0.716 6.292 1.00 22.42 H new ATOM 0 HE3 LYS A 16 -8.375 0.473 7.577 1.00 22.42 H new ATOM 0 HZ1 LYS A 16 -10.517 0.520 6.480 1.00 74.34 H new ATOM 0 HZ2 LYS A 16 -9.701 1.987 6.227 1.00 74.34 H new ATOM 0 HZ3 LYS A 16 -9.783 0.836 4.982 1.00 74.34 H new