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 34:sc= 0.962 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 7 -17.652 0.552 -2.644 1.00 14.22 N ATOM 72 CA LEU A 7 -16.713 0.466 -3.750 1.00 5.12 C ATOM 73 C LEU A 7 -15.541 1.414 -3.491 1.00 14.55 C ATOM 74 O LEU A 7 -14.393 1.084 -3.787 1.00 43.11 O ATOM 75 CB LEU A 7 -17.427 0.719 -5.079 1.00 52.53 C ATOM 76 CG LEU A 7 -17.996 -0.516 -5.780 1.00 22.30 C ATOM 77 CD1 LEU A 7 -19.090 -0.127 -6.776 1.00 13.21 C ATOM 78 CD2 LEU A 7 -16.885 -1.334 -6.440 1.00 53.25 C ATOM 0 HA LEU A 7 -16.300 -0.540 -3.823 1.00 5.12 H new ATOM 0 HB2 LEU A 7 -18.243 1.420 -4.903 1.00 52.53 H new ATOM 0 HB3 LEU A 7 -16.727 1.207 -5.757 1.00 52.53 H new ATOM 0 HG LEU A 7 -18.459 -1.152 -5.026 1.00 22.30 H new ATOM 0 HD11 LEU A 7 -19.477 -1.024 -7.260 1.00 13.21 H new ATOM 0 HD12 LEU A 7 -19.899 0.379 -6.249 1.00 13.21 H new ATOM 0 HD13 LEU A 7 -18.675 0.542 -7.530 1.00 13.21 H new ATOM 0 HD21 LEU A 7 -17.318 -2.206 -6.931 1.00 53.25 H new ATOM 0 HD22 LEU A 7 -16.371 -0.720 -7.179 1.00 53.25 H new ATOM 0 HD23 LEU A 7 -16.174 -1.660 -5.681 1.00 53.25 H new ATOM 90 N LEU A 8 -15.869 2.576 -2.943 1.00 64.55 N ATOM 91 CA LEU A 8 -14.858 3.573 -2.641 1.00 3.34 C ATOM 92 C LEU A 8 -13.929 3.039 -1.549 1.00 14.01 C ATOM 93 O LEU A 8 -12.825 3.550 -1.363 1.00 33.21 O ATOM 94 CB LEU A 8 -15.513 4.911 -2.290 1.00 60.23 C ATOM 95 CG LEU A 8 -15.760 5.865 -3.460 1.00 53.23 C ATOM 96 CD1 LEU A 8 -14.514 5.989 -4.338 1.00 75.03 C ATOM 97 CD2 LEU A 8 -16.989 5.438 -4.266 1.00 45.32 C ATOM 0 H LEU A 8 -16.822 2.848 -2.701 1.00 64.55 H new ATOM 0 HA LEU A 8 -14.241 3.766 -3.518 1.00 3.34 H new ATOM 0 HB2 LEU A 8 -16.468 4.709 -1.804 1.00 60.23 H new ATOM 0 HB3 LEU A 8 -14.885 5.420 -1.559 1.00 60.23 H new ATOM 0 HG LEU A 8 -15.969 6.855 -3.055 1.00 53.23 H new ATOM 0 HD11 LEU A 8 -14.716 6.673 -5.162 1.00 75.03 H new ATOM 0 HD12 LEU A 8 -13.686 6.374 -3.742 1.00 75.03 H new ATOM 0 HD13 LEU A 8 -14.250 5.009 -4.736 1.00 75.03 H new ATOM 0 HD21 LEU A 8 -17.142 6.133 -5.092 1.00 45.32 H new ATOM 0 HD22 LEU A 8 -16.834 4.434 -4.661 1.00 45.32 H new ATOM 0 HD23 LEU A 8 -17.867 5.443 -3.620 1.00 45.32 H new ATOM 109 N GLY A 9 -14.409 2.017 -0.857 1.00 64.42 N ATOM 110 CA GLY A 9 -13.635 1.408 0.212 1.00 74.35 C ATOM 111 C GLY A 9 -12.744 0.286 -0.327 1.00 11.33 C ATOM 112 O GLY A 9 -11.745 -0.071 0.295 1.00 74.31 O ATOM 0 H GLY A 9 -15.324 1.595 -1.015 1.00 64.42 H new ATOM 0 HA2 GLY A 9 -13.019 2.165 0.697 1.00 74.35 H new ATOM 0 HA3 GLY A 9 -14.308 1.010 0.972 1.00 74.35 H new ATOM 116 N PHE A 10 -13.138 -0.237 -1.480 1.00 1.14 N ATOM 117 CA PHE A 10 -12.387 -1.309 -2.110 1.00 31.31 C ATOM 118 C PHE A 10 -10.947 -0.878 -2.392 1.00 32.41 C ATOM 119 O PHE A 10 -10.009 -1.633 -2.141 1.00 74.25 O ATOM 120 CB PHE A 10 -13.083 -1.622 -3.436 1.00 74.15 C ATOM 121 CG PHE A 10 -13.016 -3.096 -3.841 1.00 64.22 C ATOM 122 CD1 PHE A 10 -14.103 -3.897 -3.672 1.00 54.23 C ATOM 123 CD2 PHE A 10 -11.871 -3.606 -4.369 1.00 12.11 C ATOM 124 CE1 PHE A 10 -14.040 -5.265 -4.048 1.00 22.51 C ATOM 125 CE2 PHE A 10 -11.810 -4.973 -4.746 1.00 45.44 C ATOM 126 CZ PHE A 10 -12.895 -5.775 -4.576 1.00 33.25 C ATOM 0 H PHE A 10 -13.967 0.062 -1.993 1.00 1.14 H new ATOM 0 HA PHE A 10 -12.355 -2.178 -1.452 1.00 31.31 H new ATOM 0 HB2 PHE A 10 -14.129 -1.322 -3.365 1.00 74.15 H new ATOM 0 HB3 PHE A 10 -12.631 -1.019 -4.223 1.00 74.15 H new ATOM 0 HD1 PHE A 10 -15.012 -3.493 -3.252 1.00 54.23 H new ATOM 0 HD2 PHE A 10 -11.008 -2.971 -4.501 1.00 12.11 H new ATOM 0 HE1 PHE A 10 -14.902 -5.901 -3.915 1.00 22.51 H new ATOM 0 HE2 PHE A 10 -10.901 -5.376 -5.168 1.00 45.44 H new ATOM 0 HZ PHE A 10 -12.848 -6.816 -4.860 1.00 33.25 H new ATOM 136 N LEU A 11 -10.817 0.334 -2.910 1.00 51.11 N ATOM 137 CA LEU A 11 -9.506 0.875 -3.230 1.00 45.11 C ATOM 138 C LEU A 11 -8.776 1.232 -1.933 1.00 24.34 C ATOM 139 O LEU A 11 -7.594 0.932 -1.779 1.00 61.45 O ATOM 140 CB LEU A 11 -9.633 2.046 -4.206 1.00 41.21 C ATOM 141 CG LEU A 11 -9.789 1.674 -5.682 1.00 23.53 C ATOM 142 CD1 LEU A 11 -8.724 0.663 -6.109 1.00 33.11 C ATOM 143 CD2 LEU A 11 -11.205 1.173 -5.974 1.00 64.44 C ATOM 0 H LEU A 11 -11.598 0.957 -3.116 1.00 51.11 H new ATOM 0 HA LEU A 11 -8.900 0.127 -3.742 1.00 45.11 H new ATOM 0 HB2 LEU A 11 -10.492 2.648 -3.911 1.00 41.21 H new ATOM 0 HB3 LEU A 11 -8.751 2.677 -4.102 1.00 41.21 H new ATOM 0 HG LEU A 11 -9.636 2.573 -6.279 1.00 23.53 H new ATOM 0 HD11 LEU A 11 -8.858 0.416 -7.162 1.00 33.11 H new ATOM 0 HD12 LEU A 11 -7.734 1.093 -5.960 1.00 33.11 H new ATOM 0 HD13 LEU A 11 -8.820 -0.242 -5.509 1.00 33.11 H new ATOM 0 HD21 LEU A 11 -11.289 0.915 -7.030 1.00 64.44 H new ATOM 0 HD22 LEU A 11 -11.411 0.291 -5.368 1.00 64.44 H new ATOM 0 HD23 LEU A 11 -11.925 1.955 -5.733 1.00 64.44 H new ATOM 155 N ALA A 12 -9.512 1.868 -1.033 1.00 33.41 N ATOM 156 CA ALA A 12 -8.951 2.269 0.245 1.00 11.42 C ATOM 157 C ALA A 12 -8.383 1.040 0.956 1.00 55.15 C ATOM 158 O ALA A 12 -7.443 1.152 1.742 1.00 74.25 O ATOM 159 CB ALA A 12 -10.023 2.978 1.074 1.00 25.31 C ATOM 0 H ALA A 12 -10.493 2.115 -1.164 1.00 33.41 H new ATOM 0 HA ALA A 12 -8.132 2.974 0.100 1.00 11.42 H new ATOM 0 HB1 ALA A 12 -9.601 3.279 2.033 1.00 25.31 H new ATOM 0 HB2 ALA A 12 -10.372 3.861 0.538 1.00 25.31 H new ATOM 0 HB3 ALA A 12 -10.860 2.301 1.242 1.00 25.31 H new ATOM 165 N ALA A 13 -8.976 -0.106 0.654 1.00 1.14 N ATOM 166 CA ALA A 13 -8.540 -1.356 1.254 1.00 33.14 C ATOM 167 C ALA A 13 -7.071 -1.600 0.903 1.00 14.01 C ATOM 168 O ALA A 13 -6.283 -1.999 1.759 1.00 15.40 O ATOM 169 CB ALA A 13 -9.449 -2.492 0.783 1.00 63.01 C ATOM 0 H ALA A 13 -9.755 -0.195 0.002 1.00 1.14 H new ATOM 0 HA ALA A 13 -8.615 -1.308 2.340 1.00 33.14 H new ATOM 0 HB1 ALA A 13 -9.122 -3.430 1.233 1.00 63.01 H new ATOM 0 HB2 ALA A 13 -10.476 -2.284 1.083 1.00 63.01 H new ATOM 0 HB3 ALA A 13 -9.397 -2.573 -0.303 1.00 63.01 H new ATOM 175 N GLY A 14 -6.748 -1.351 -0.358 1.00 62.20 N ATOM 176 CA GLY A 14 -5.388 -1.539 -0.833 1.00 72.54 C ATOM 177 C GLY A 14 -4.466 -0.438 -0.308 1.00 11.34 C ATOM 178 O GLY A 14 -3.283 -0.673 -0.072 1.00 62.23 O ATOM 0 H GLY A 14 -7.405 -1.021 -1.065 1.00 62.20 H new ATOM 0 HA2 GLY A 14 -5.018 -2.512 -0.511 1.00 72.54 H new ATOM 0 HA3 GLY A 14 -5.377 -1.539 -1.923 1.00 72.54 H new ATOM 182 N SER A 15 -5.045 0.744 -0.142 1.00 52.24 N ATOM 183 CA SER A 15 -4.289 1.883 0.350 1.00 2.11 C ATOM 184 C SER A 15 -4.175 1.817 1.874 1.00 50.12 C ATOM 185 O SER A 15 -3.640 2.730 2.501 1.00 54.43 O ATOM 186 CB SER A 15 -4.941 3.201 -0.076 1.00 5.00 C ATOM 187 OG SER A 15 -4.794 4.214 0.916 1.00 74.41 O ATOM 0 H SER A 15 -6.027 0.936 -0.339 1.00 52.24 H new ATOM 0 HA SER A 15 -3.290 1.844 -0.085 1.00 2.11 H new ATOM 0 HB2 SER A 15 -4.495 3.541 -1.010 1.00 5.00 H new ATOM 0 HB3 SER A 15 -6.001 3.035 -0.271 1.00 5.00 H new ATOM 0 HG SER A 15 -3.937 4.099 1.376 1.00 74.41 H new ATOM 193 N LYS A 16 -4.686 0.726 2.427 1.00 53.11 N ATOM 194 CA LYS A 16 -4.647 0.528 3.866 1.00 54.30 C ATOM 195 C LYS A 16 -3.202 0.649 4.354 1.00 22.10 C ATOM 196 O LYS A 16 -2.961 0.975 5.515 1.00 64.25 O ATOM 197 CB LYS A 16 -5.315 -0.797 4.242 1.00 54.45 C ATOM 198 CG LYS A 16 -4.392 -1.980 3.943 1.00 0.21 C ATOM 199 CD LYS A 16 -3.897 -2.630 5.237 1.00 12.43 C ATOM 200 CE LYS A 16 -4.436 -4.055 5.375 1.00 51.45 C ATOM 201 NZ LYS A 16 -5.790 -4.042 5.970 1.00 34.13 N ATOM 0 H LYS A 16 -5.129 -0.030 1.904 1.00 53.11 H new ATOM 0 HA LYS A 16 -5.221 1.303 4.374 1.00 54.30 H new ATOM 0 HB2 LYS A 16 -5.573 -0.791 5.301 1.00 54.45 H new ATOM 0 HB3 LYS A 16 -6.247 -0.909 3.688 1.00 54.45 H new ATOM 0 HG2 LYS A 16 -4.923 -2.718 3.342 1.00 0.21 H new ATOM 0 HG3 LYS A 16 -3.540 -1.641 3.353 1.00 0.21 H new ATOM 0 HD2 LYS A 16 -2.807 -2.647 5.246 1.00 12.43 H new ATOM 0 HD3 LYS A 16 -4.214 -2.033 6.092 1.00 12.43 H new ATOM 0 HE2 LYS A 16 -4.467 -4.535 4.397 1.00 51.45 H new ATOM 0 HE3 LYS A 16 -3.764 -4.645 5.998 1.00 51.45 H new ATOM 0 HZ1 LYS A 16 -6.141 -5.017 6.056 1.00 34.13 H new ATOM 0 HZ2 LYS A 16 -5.751 -3.603 6.912 1.00 34.13 H new ATOM 0 HZ3 LYS A 16 -6.432 -3.496 5.360 1.00 34.13 H new