USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 59 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 10 GLN : amide:sc= -0.457 X(o=-0.46,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 106 N LEU A 9 83.806 42.703 24.080 1.00 0.37 N ATOM 107 CA LEU A 9 82.955 43.757 24.704 1.00 0.40 C ATOM 108 C LEU A 9 81.958 43.092 25.664 1.00 0.40 C ATOM 109 O LEU A 9 81.751 43.552 26.774 1.00 0.47 O ATOM 110 CB LEU A 9 82.213 44.503 23.587 1.00 0.45 C ATOM 111 CG LEU A 9 81.022 45.278 24.156 1.00 0.53 C ATOM 112 CD1 LEU A 9 81.511 46.579 24.796 1.00 0.66 C ATOM 113 CD2 LEU A 9 80.047 45.604 23.025 1.00 0.62 C ATOM 0 HA LEU A 9 83.563 44.464 25.268 1.00 0.40 H new ATOM 0 HB2 LEU A 9 82.895 45.190 23.086 1.00 0.45 H new ATOM 0 HB3 LEU A 9 81.867 43.793 22.836 1.00 0.45 H new ATOM 0 HG LEU A 9 80.522 44.671 24.911 1.00 0.53 H new ATOM 0 HD11 LEU A 9 80.660 47.128 25.200 1.00 0.66 H new ATOM 0 HD12 LEU A 9 82.209 46.349 25.601 1.00 0.66 H new ATOM 0 HD13 LEU A 9 82.012 47.188 24.044 1.00 0.66 H new ATOM 0 HD21 LEU A 9 79.197 46.156 23.425 1.00 0.62 H new ATOM 0 HD22 LEU A 9 80.552 46.210 22.273 1.00 0.62 H new ATOM 0 HD23 LEU A 9 79.696 44.678 22.569 1.00 0.62 H new ATOM 125 N GLN A 10 81.355 42.002 25.245 1.00 0.38 N ATOM 126 CA GLN A 10 80.382 41.281 26.124 1.00 0.43 C ATOM 127 C GLN A 10 81.115 40.732 27.356 1.00 0.41 C ATOM 128 O GLN A 10 80.540 40.619 28.424 1.00 0.49 O ATOM 129 CB GLN A 10 79.745 40.118 25.350 1.00 0.51 C ATOM 130 CG GLN A 10 78.994 40.648 24.121 1.00 0.52 C ATOM 131 CD GLN A 10 77.977 41.710 24.546 1.00 0.62 C ATOM 132 OE1 GLN A 10 76.877 41.390 24.949 1.00 0.81 O ATOM 133 NE2 GLN A 10 78.299 42.972 24.471 1.00 0.63 N ATOM 0 H GLN A 10 81.497 41.581 24.327 1.00 0.38 H new ATOM 0 HA GLN A 10 79.602 41.974 26.440 1.00 0.43 H new ATOM 0 HB2 GLN A 10 80.516 39.413 25.038 1.00 0.51 H new ATOM 0 HB3 GLN A 10 79.058 39.573 25.998 1.00 0.51 H new ATOM 0 HG2 GLN A 10 79.701 41.074 23.409 1.00 0.52 H new ATOM 0 HG3 GLN A 10 78.485 39.828 23.614 1.00 0.52 H new ATOM 0 HE21 GLN A 10 79.222 43.244 24.133 1.00 0.63 H new ATOM 0 HE22 GLN A 10 77.628 43.687 24.751 1.00 0.63 H new ATOM 142 N GLY A 11 82.383 40.401 27.217 1.00 0.38 N ATOM 143 CA GLY A 11 83.163 39.868 28.375 1.00 0.41 C ATOM 144 C GLY A 11 83.367 40.973 29.416 1.00 0.35 C ATOM 145 O GLY A 11 83.425 40.708 30.599 1.00 0.39 O ATOM 0 H GLY A 11 82.908 40.480 26.346 1.00 0.38 H new ATOM 0 HA2 GLY A 11 82.636 39.026 28.824 1.00 0.41 H new ATOM 0 HA3 GLY A 11 84.128 39.494 28.034 1.00 0.41 H new ATOM 149 N PHE A 12 83.464 42.211 28.984 1.00 0.32 N ATOM 150 CA PHE A 12 83.652 43.339 29.951 1.00 0.30 C ATOM 151 C PHE A 12 82.306 43.644 30.614 1.00 0.29 C ATOM 152 O PHE A 12 82.240 43.939 31.792 1.00 0.32 O ATOM 153 CB PHE A 12 84.162 44.591 29.218 1.00 0.34 C ATOM 154 CG PHE A 12 85.245 44.215 28.229 1.00 0.36 C ATOM 155 CD1 PHE A 12 86.205 43.251 28.565 1.00 0.39 C ATOM 156 CD2 PHE A 12 85.281 44.828 26.971 1.00 0.39 C ATOM 157 CE1 PHE A 12 87.197 42.900 27.643 1.00 0.43 C ATOM 158 CE2 PHE A 12 86.272 44.475 26.049 1.00 0.43 C ATOM 159 CZ PHE A 12 87.229 43.511 26.385 1.00 0.44 C ATOM 0 H PHE A 12 83.421 42.487 28.003 1.00 0.32 H new ATOM 0 HA PHE A 12 84.387 43.055 30.704 1.00 0.30 H new ATOM 0 HB2 PHE A 12 83.337 45.077 28.697 1.00 0.34 H new ATOM 0 HB3 PHE A 12 84.552 45.310 29.939 1.00 0.34 H new ATOM 0 HD1 PHE A 12 86.179 42.779 29.536 1.00 0.39 H new ATOM 0 HD2 PHE A 12 84.544 45.573 26.712 1.00 0.39 H new ATOM 0 HE1 PHE A 12 87.938 42.158 27.902 1.00 0.43 H new ATOM 0 HE2 PHE A 12 86.298 44.947 25.078 1.00 0.43 H new ATOM 0 HZ PHE A 12 87.993 43.238 25.672 1.00 0.44 H new ATOM 169 N ALA A 13 81.233 43.555 29.859 1.00 0.31 N ATOM 170 CA ALA A 13 79.874 43.818 30.423 1.00 0.36 C ATOM 171 C ALA A 13 79.551 42.756 31.483 1.00 0.34 C ATOM 172 O ALA A 13 79.081 43.068 32.563 1.00 0.41 O ATOM 173 CB ALA A 13 78.842 43.750 29.295 1.00 0.44 C ATOM 0 H ALA A 13 81.245 43.309 28.869 1.00 0.31 H new ATOM 0 HA ALA A 13 79.848 44.806 30.882 1.00 0.36 H new ATOM 0 HB1 ALA A 13 77.848 43.941 29.699 1.00 0.44 H new ATOM 0 HB2 ALA A 13 79.077 44.501 28.541 1.00 0.44 H new ATOM 0 HB3 ALA A 13 78.865 42.760 28.840 1.00 0.44 H new ATOM 179 N VAL A 14 79.812 41.504 31.182 1.00 0.32 N ATOM 180 CA VAL A 14 79.536 40.412 32.166 1.00 0.34 C ATOM 181 C VAL A 14 80.599 40.436 33.276 1.00 0.29 C ATOM 182 O VAL A 14 80.309 40.155 34.424 1.00 0.34 O ATOM 183 CB VAL A 14 79.559 39.050 31.449 1.00 0.40 C ATOM 184 CG1 VAL A 14 80.963 38.758 30.907 1.00 0.41 C ATOM 185 CG2 VAL A 14 79.162 37.948 32.434 1.00 0.47 C ATOM 0 H VAL A 14 80.205 41.193 30.294 1.00 0.32 H new ATOM 0 HA VAL A 14 78.552 40.566 32.609 1.00 0.34 H new ATOM 0 HB VAL A 14 78.854 39.078 30.618 1.00 0.40 H new ATOM 0 HG11 VAL A 14 80.965 37.792 30.402 1.00 0.41 H new ATOM 0 HG12 VAL A 14 81.249 39.537 30.200 1.00 0.41 H new ATOM 0 HG13 VAL A 14 81.675 38.737 31.732 1.00 0.41 H new ATOM 0 HG21 VAL A 14 79.178 36.983 31.927 1.00 0.47 H new ATOM 0 HG22 VAL A 14 79.866 37.932 33.266 1.00 0.47 H new ATOM 0 HG23 VAL A 14 78.158 38.142 32.812 1.00 0.47 H new ATOM 195 N ALA A 15 81.826 40.768 32.937 1.00 0.27 N ATOM 196 CA ALA A 15 82.915 40.806 33.959 1.00 0.31 C ATOM 197 C ALA A 15 82.704 41.971 34.925 1.00 0.30 C ATOM 198 O ALA A 15 82.821 41.810 36.124 1.00 0.34 O ATOM 199 CB ALA A 15 84.264 40.972 33.265 1.00 0.45 C ATOM 0 H ALA A 15 82.117 41.015 31.991 1.00 0.27 H new ATOM 0 HA ALA A 15 82.896 39.871 34.519 1.00 0.31 H new ATOM 0 HB1 ALA A 15 85.057 40.999 34.013 1.00 0.45 H new ATOM 0 HB2 ALA A 15 84.431 40.133 32.589 1.00 0.45 H new ATOM 0 HB3 ALA A 15 84.269 41.902 32.697 1.00 0.45 H new ATOM 205 N VAL A 16 82.403 43.141 34.417 1.00 0.32 N ATOM 206 CA VAL A 16 82.193 44.314 35.318 1.00 0.39 C ATOM 207 C VAL A 16 80.989 44.050 36.237 1.00 0.41 C ATOM 208 O VAL A 16 80.953 44.502 37.367 1.00 0.52 O ATOM 209 CB VAL A 16 81.963 45.586 34.483 1.00 0.45 C ATOM 210 CG1 VAL A 16 80.585 45.544 33.816 1.00 0.45 C ATOM 211 CG2 VAL A 16 82.046 46.815 35.392 1.00 0.62 C ATOM 0 H VAL A 16 82.294 43.333 33.421 1.00 0.32 H new ATOM 0 HA VAL A 16 83.081 44.460 35.933 1.00 0.39 H new ATOM 0 HB VAL A 16 82.730 45.642 33.711 1.00 0.45 H new ATOM 0 HG11 VAL A 16 80.437 46.450 33.229 1.00 0.45 H new ATOM 0 HG12 VAL A 16 80.524 44.674 33.162 1.00 0.45 H new ATOM 0 HG13 VAL A 16 79.812 45.477 34.582 1.00 0.45 H new ATOM 0 HG21 VAL A 16 81.883 47.716 34.801 1.00 0.62 H new ATOM 0 HG22 VAL A 16 81.283 46.746 36.167 1.00 0.62 H new ATOM 0 HG23 VAL A 16 83.031 46.858 35.856 1.00 0.62 H new