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= -0.67 X(o=-0.67,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 106 N LEU A 9 85.001 43.332 25.215 1.00 0.45 N ATOM 107 CA LEU A 9 84.427 44.312 26.181 1.00 0.45 C ATOM 108 C LEU A 9 83.044 43.820 26.629 1.00 0.39 C ATOM 109 O LEU A 9 82.730 43.822 27.806 1.00 0.43 O ATOM 110 CB LEU A 9 84.319 45.676 25.483 1.00 0.48 C ATOM 111 CG LEU A 9 83.308 46.572 26.202 1.00 0.50 C ATOM 112 CD1 LEU A 9 83.918 47.103 27.500 1.00 0.65 C ATOM 113 CD2 LEU A 9 82.944 47.748 25.294 1.00 0.61 C ATOM 0 HA LEU A 9 85.063 44.410 27.061 1.00 0.45 H new ATOM 0 HB2 LEU A 9 85.295 46.160 25.467 1.00 0.48 H new ATOM 0 HB3 LEU A 9 84.016 45.536 24.445 1.00 0.48 H new ATOM 0 HG LEU A 9 82.414 45.994 26.436 1.00 0.50 H new ATOM 0 HD11 LEU A 9 83.194 47.740 28.008 1.00 0.65 H new ATOM 0 HD12 LEU A 9 84.182 46.266 28.147 1.00 0.65 H new ATOM 0 HD13 LEU A 9 84.813 47.681 27.271 1.00 0.65 H new ATOM 0 HD21 LEU A 9 82.224 48.390 25.801 1.00 0.61 H new ATOM 0 HD22 LEU A 9 83.842 48.321 25.064 1.00 0.61 H new ATOM 0 HD23 LEU A 9 82.507 47.372 24.369 1.00 0.61 H new ATOM 125 N GLN A 10 82.224 43.384 25.696 1.00 0.33 N ATOM 126 CA GLN A 10 80.865 42.874 26.057 1.00 0.31 C ATOM 127 C GLN A 10 81.006 41.649 26.970 1.00 0.33 C ATOM 128 O GLN A 10 80.180 41.421 27.836 1.00 0.37 O ATOM 129 CB GLN A 10 80.098 42.477 24.787 1.00 0.32 C ATOM 130 CG GLN A 10 79.807 43.717 23.929 1.00 0.35 C ATOM 131 CD GLN A 10 79.288 44.861 24.805 1.00 0.45 C ATOM 132 OE1 GLN A 10 78.128 44.892 25.163 1.00 0.60 O ATOM 133 NE2 GLN A 10 80.107 45.808 25.170 1.00 0.54 N ATOM 0 H GLN A 10 82.442 43.361 24.700 1.00 0.33 H new ATOM 0 HA GLN A 10 80.315 43.659 26.576 1.00 0.31 H new ATOM 0 HB2 GLN A 10 80.681 41.758 24.212 1.00 0.32 H new ATOM 0 HB3 GLN A 10 79.163 41.986 25.057 1.00 0.32 H new ATOM 0 HG2 GLN A 10 80.713 44.030 23.411 1.00 0.35 H new ATOM 0 HG3 GLN A 10 79.070 43.473 23.164 1.00 0.35 H new ATOM 0 HE21 GLN A 10 81.082 45.783 24.870 1.00 0.54 H new ATOM 0 HE22 GLN A 10 79.773 46.574 25.756 1.00 0.54 H new ATOM 142 N GLY A 11 82.055 40.870 26.793 1.00 0.37 N ATOM 143 CA GLY A 11 82.263 39.669 27.658 1.00 0.45 C ATOM 144 C GLY A 11 82.527 40.118 29.098 1.00 0.45 C ATOM 145 O GLY A 11 82.184 39.428 30.038 1.00 0.51 O ATOM 0 H GLY A 11 82.773 41.020 26.084 1.00 0.37 H new ATOM 0 HA2 GLY A 11 81.385 39.025 27.622 1.00 0.45 H new ATOM 0 HA3 GLY A 11 83.104 39.082 27.288 1.00 0.45 H new ATOM 149 N PHE A 12 83.118 41.279 29.276 1.00 0.41 N ATOM 150 CA PHE A 12 83.387 41.787 30.658 1.00 0.42 C ATOM 151 C PHE A 12 82.112 42.442 31.191 1.00 0.38 C ATOM 152 O PHE A 12 81.786 42.322 32.356 1.00 0.43 O ATOM 153 CB PHE A 12 84.531 42.815 30.639 1.00 0.45 C ATOM 154 CG PHE A 12 85.652 42.329 29.744 1.00 0.51 C ATOM 155 CD1 PHE A 12 86.007 40.973 29.731 1.00 0.60 C ATOM 156 CD2 PHE A 12 86.325 43.236 28.918 1.00 0.56 C ATOM 157 CE1 PHE A 12 87.034 40.528 28.893 1.00 0.69 C ATOM 158 CE2 PHE A 12 87.351 42.789 28.078 1.00 0.67 C ATOM 159 CZ PHE A 12 87.704 41.435 28.065 1.00 0.71 C ATOM 0 H PHE A 12 83.425 41.895 28.523 1.00 0.41 H new ATOM 0 HA PHE A 12 83.682 40.958 31.301 1.00 0.42 H new ATOM 0 HB2 PHE A 12 84.161 43.776 30.282 1.00 0.45 H new ATOM 0 HB3 PHE A 12 84.905 42.973 31.650 1.00 0.45 H new ATOM 0 HD1 PHE A 12 85.488 40.272 30.368 1.00 0.60 H new ATOM 0 HD2 PHE A 12 86.053 44.281 28.929 1.00 0.56 H new ATOM 0 HE1 PHE A 12 87.310 39.484 28.885 1.00 0.69 H new ATOM 0 HE2 PHE A 12 87.870 43.489 27.440 1.00 0.67 H new ATOM 0 HZ PHE A 12 88.494 41.090 27.415 1.00 0.71 H new ATOM 169 N ALA A 13 81.379 43.116 30.331 1.00 0.34 N ATOM 170 CA ALA A 13 80.103 43.768 30.758 1.00 0.36 C ATOM 171 C ALA A 13 79.124 42.688 31.236 1.00 0.39 C ATOM 172 O ALA A 13 78.463 42.840 32.248 1.00 0.46 O ATOM 173 CB ALA A 13 79.500 44.519 29.568 1.00 0.39 C ATOM 0 H ALA A 13 81.615 43.241 29.347 1.00 0.34 H new ATOM 0 HA ALA A 13 80.296 44.470 31.570 1.00 0.36 H new ATOM 0 HB1 ALA A 13 78.569 44.997 29.873 1.00 0.39 H new ATOM 0 HB2 ALA A 13 80.202 45.279 29.224 1.00 0.39 H new ATOM 0 HB3 ALA A 13 79.299 43.817 28.759 1.00 0.39 H new ATOM 179 N VAL A 14 79.041 41.591 30.516 1.00 0.40 N ATOM 180 CA VAL A 14 78.125 40.480 30.919 1.00 0.45 C ATOM 181 C VAL A 14 78.749 39.706 32.092 1.00 0.44 C ATOM 182 O VAL A 14 78.056 39.270 32.993 1.00 0.50 O ATOM 183 CB VAL A 14 77.893 39.539 29.723 1.00 0.52 C ATOM 184 CG1 VAL A 14 79.208 38.866 29.312 1.00 0.52 C ATOM 185 CG2 VAL A 14 76.877 38.462 30.109 1.00 0.62 C ATOM 0 H VAL A 14 79.573 41.420 29.663 1.00 0.40 H new ATOM 0 HA VAL A 14 77.165 40.891 31.233 1.00 0.45 H new ATOM 0 HB VAL A 14 77.514 40.124 28.885 1.00 0.52 H new ATOM 0 HG11 VAL A 14 79.029 38.204 28.465 1.00 0.52 H new ATOM 0 HG12 VAL A 14 79.934 39.628 29.029 1.00 0.52 H new ATOM 0 HG13 VAL A 14 79.598 38.287 30.149 1.00 0.52 H new ATOM 0 HG21 VAL A 14 76.713 37.796 29.262 1.00 0.62 H new ATOM 0 HG22 VAL A 14 77.258 37.888 30.953 1.00 0.62 H new ATOM 0 HG23 VAL A 14 75.935 38.934 30.387 1.00 0.62 H new ATOM 195 N ALA A 15 80.056 39.542 32.086 1.00 0.40 N ATOM 196 CA ALA A 15 80.737 38.806 33.195 1.00 0.40 C ATOM 197 C ALA A 15 80.631 39.612 34.490 1.00 0.37 C ATOM 198 O ALA A 15 80.235 39.093 35.517 1.00 0.38 O ATOM 199 CB ALA A 15 82.212 38.605 32.846 1.00 0.43 C ATOM 0 H ALA A 15 80.678 39.889 31.356 1.00 0.40 H new ATOM 0 HA ALA A 15 80.257 37.837 33.329 1.00 0.40 H new ATOM 0 HB1 ALA A 15 82.707 38.068 33.655 1.00 0.43 H new ATOM 0 HB2 ALA A 15 82.293 38.028 31.925 1.00 0.43 H new ATOM 0 HB3 ALA A 15 82.689 39.575 32.709 1.00 0.43 H new ATOM 205 N VAL A 16 80.982 40.878 34.447 1.00 0.38 N ATOM 206 CA VAL A 16 80.902 41.727 35.676 1.00 0.37 C ATOM 207 C VAL A 16 79.450 41.778 36.171 1.00 0.38 C ATOM 208 O VAL A 16 79.195 41.834 37.361 1.00 0.39 O ATOM 209 CB VAL A 16 81.414 43.145 35.371 1.00 0.42 C ATOM 210 CG1 VAL A 16 80.386 43.918 34.539 1.00 0.47 C ATOM 211 CG2 VAL A 16 81.661 43.889 36.686 1.00 0.51 C ATOM 0 H VAL A 16 81.320 41.358 33.613 1.00 0.38 H new ATOM 0 HA VAL A 16 81.528 41.294 36.456 1.00 0.37 H new ATOM 0 HB VAL A 16 82.342 43.069 34.805 1.00 0.42 H new ATOM 0 HG11 VAL A 16 80.764 44.919 34.332 1.00 0.47 H new ATOM 0 HG12 VAL A 16 80.211 43.395 33.599 1.00 0.47 H new ATOM 0 HG13 VAL A 16 79.450 43.991 35.093 1.00 0.47 H new ATOM 0 HG21 VAL A 16 82.024 44.894 36.473 1.00 0.51 H new ATOM 0 HG22 VAL A 16 80.730 43.951 37.249 1.00 0.51 H new ATOM 0 HG23 VAL A 16 82.405 43.352 37.274 1.00 0.51 H new