USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 Set 1.1: A 18 SER OG : rot -28:sc= 0.662 USER MOD Set 1.2: A 19 THR OG1 : rot 106:sc= 1.13 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.527 -16.405 -3.324 1.00 0.00 N ATOM 54 CA GLY A 6 1.606 -15.230 -3.491 1.00 0.00 C ATOM 55 C GLY A 6 1.651 -14.379 -2.209 1.00 0.00 C ATOM 56 O GLY A 6 1.458 -13.180 -2.233 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.908 -14.633 -4.351 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.589 -15.572 -3.682 1.00 0.00 H new ATOM 60 N ALA A 7 1.883 -15.013 -1.098 1.00 0.00 N ATOM 61 CA ALA A 7 1.928 -14.312 0.223 1.00 0.00 C ATOM 62 C ALA A 7 3.070 -13.289 0.305 1.00 0.00 C ATOM 63 O ALA A 7 2.970 -12.290 0.989 1.00 0.00 O ATOM 64 CB ALA A 7 2.213 -15.373 1.282 1.00 0.00 C ATOM 0 H ALA A 7 2.049 -16.018 -1.044 1.00 0.00 H new ATOM 0 HA ALA A 7 0.982 -13.789 0.365 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.255 -14.904 2.265 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.420 -16.121 1.270 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.168 -15.853 1.068 1.00 0.00 H new ATOM 70 N LEU A 8 4.161 -13.540 -0.368 1.00 0.00 N ATOM 71 CA LEU A 8 5.319 -12.591 -0.308 1.00 0.00 C ATOM 72 C LEU A 8 5.050 -11.344 -1.158 1.00 0.00 C ATOM 73 O LEU A 8 5.308 -10.239 -0.722 1.00 0.00 O ATOM 74 CB LEU A 8 6.605 -13.290 -0.795 1.00 0.00 C ATOM 75 CG LEU A 8 6.720 -14.711 -0.198 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.126 -15.271 -0.475 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.477 -14.683 1.326 1.00 0.00 C ATOM 0 H LEU A 8 4.304 -14.360 -0.958 1.00 0.00 H new ATOM 0 HA LEU A 8 5.450 -12.280 0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.603 -13.348 -1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.475 -12.699 -0.509 1.00 0.00 H new ATOM 0 HG LEU A 8 5.966 -15.345 -0.664 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.208 -16.273 -0.054 1.00 0.00 H new ATOM 0 HD12 LEU A 8 8.295 -15.314 -1.551 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.873 -14.623 -0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.562 -15.693 1.727 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.218 -14.040 1.801 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.478 -14.296 1.528 1.00 0.00 H new ATOM 89 N PHE A 9 4.500 -11.490 -2.343 1.00 0.00 N ATOM 90 CA PHE A 9 4.204 -10.248 -3.129 1.00 0.00 C ATOM 91 C PHE A 9 3.189 -9.430 -2.306 1.00 0.00 C ATOM 92 O PHE A 9 3.355 -8.242 -2.129 1.00 0.00 O ATOM 93 CB PHE A 9 3.620 -10.576 -4.532 1.00 0.00 C ATOM 94 CG PHE A 9 4.012 -9.523 -5.563 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.365 -9.341 -5.883 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.035 -8.743 -6.205 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.740 -8.389 -6.840 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.412 -7.790 -7.160 1.00 0.00 C ATOM 99 CZ PHE A 9 4.764 -7.613 -7.477 1.00 0.00 C ATOM 0 H PHE A 9 4.252 -12.375 -2.785 1.00 0.00 H new ATOM 0 HA PHE A 9 5.124 -9.689 -3.300 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.977 -11.554 -4.856 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.534 -10.638 -4.469 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.120 -9.936 -5.391 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.992 -8.879 -5.962 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.783 -8.254 -7.087 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.659 -7.192 -7.652 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.054 -6.878 -8.213 1.00 0.00 H new ATOM 109 N LEU A 10 2.136 -10.031 -1.819 1.00 0.00 N ATOM 110 CA LEU A 10 1.130 -9.241 -1.044 1.00 0.00 C ATOM 111 C LEU A 10 1.778 -8.574 0.176 1.00 0.00 C ATOM 112 O LEU A 10 1.509 -7.431 0.487 1.00 0.00 O ATOM 113 CB LEU A 10 0.000 -10.169 -0.573 1.00 0.00 C ATOM 114 CG LEU A 10 -0.686 -10.855 -1.779 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.533 -12.034 -1.280 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.597 -9.859 -2.531 1.00 0.00 C ATOM 0 H LEU A 10 1.928 -11.024 -1.922 1.00 0.00 H new ATOM 0 HA LEU A 10 0.729 -8.464 -1.695 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.402 -10.925 0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.735 -9.596 -0.008 1.00 0.00 H new ATOM 0 HG LEU A 10 0.086 -11.209 -2.462 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.017 -12.519 -2.128 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.892 -12.752 -0.769 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.292 -11.669 -0.588 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.069 -10.363 -3.375 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.366 -9.487 -1.854 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.000 -9.023 -2.895 1.00 0.00 H new ATOM 128 N GLY A 11 2.608 -9.289 0.882 1.00 0.00 N ATOM 129 CA GLY A 11 3.254 -8.717 2.101 1.00 0.00 C ATOM 130 C GLY A 11 3.975 -7.399 1.791 1.00 0.00 C ATOM 131 O GLY A 11 3.845 -6.447 2.534 1.00 0.00 O ATOM 0 H GLY A 11 2.870 -10.251 0.667 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.499 -8.548 2.868 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.966 -9.435 2.507 1.00 0.00 H new ATOM 135 N PHE A 12 4.759 -7.314 0.742 1.00 0.00 N ATOM 136 CA PHE A 12 5.502 -6.039 0.453 1.00 0.00 C ATOM 137 C PHE A 12 4.678 -5.050 -0.383 1.00 0.00 C ATOM 138 O PHE A 12 4.780 -3.853 -0.198 1.00 0.00 O ATOM 139 CB PHE A 12 6.790 -6.344 -0.325 1.00 0.00 C ATOM 140 CG PHE A 12 7.623 -5.082 -0.453 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.569 -4.762 0.532 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.447 -4.231 -1.553 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.336 -3.597 0.414 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.215 -3.065 -1.668 1.00 0.00 C ATOM 145 CZ PHE A 12 9.159 -2.750 -0.686 1.00 0.00 C ATOM 0 H PHE A 12 4.918 -8.068 0.074 1.00 0.00 H new ATOM 0 HA PHE A 12 5.718 -5.586 1.421 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.361 -7.118 0.188 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.545 -6.731 -1.314 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.706 -5.415 1.382 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.719 -4.474 -2.312 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.065 -3.352 1.172 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.078 -2.409 -2.515 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.752 -1.852 -0.776 1.00 0.00 H new ATOM 155 N LEU A 13 3.867 -5.518 -1.292 1.00 0.00 N ATOM 156 CA LEU A 13 3.055 -4.571 -2.113 1.00 0.00 C ATOM 157 C LEU A 13 2.097 -3.805 -1.186 1.00 0.00 C ATOM 158 O LEU A 13 1.514 -2.811 -1.567 1.00 0.00 O ATOM 159 CB LEU A 13 2.257 -5.366 -3.183 1.00 0.00 C ATOM 160 CG LEU A 13 3.064 -5.543 -4.505 1.00 0.00 C ATOM 161 CD1 LEU A 13 3.035 -4.250 -5.349 1.00 0.00 C ATOM 162 CD2 LEU A 13 4.531 -5.944 -4.220 1.00 0.00 C ATOM 0 H LEU A 13 3.731 -6.507 -1.502 1.00 0.00 H new ATOM 0 HA LEU A 13 3.706 -3.860 -2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.995 -6.346 -2.785 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.322 -4.848 -3.396 1.00 0.00 H new ATOM 0 HG LEU A 13 2.587 -6.345 -5.068 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.605 -4.401 -6.266 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.004 -4.002 -5.600 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.476 -3.433 -4.778 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.066 -6.059 -5.162 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.011 -5.168 -3.623 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.551 -6.887 -3.674 1.00 0.00 H new ATOM 174 N GLY A 14 1.938 -4.262 0.029 1.00 0.00 N ATOM 175 CA GLY A 14 1.025 -3.570 0.991 1.00 0.00 C ATOM 176 C GLY A 14 1.766 -2.408 1.659 1.00 0.00 C ATOM 177 O GLY A 14 1.206 -1.657 2.432 1.00 0.00 O ATOM 0 H GLY A 14 2.404 -5.090 0.400 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.143 -3.199 0.468 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.676 -4.274 1.746 1.00 0.00 H new ATOM 181 N ALA A 15 3.023 -2.241 1.328 1.00 0.00 N ATOM 182 CA ALA A 15 3.829 -1.110 1.888 1.00 0.00 C ATOM 183 C ALA A 15 3.670 0.100 0.970 1.00 0.00 C ATOM 184 O ALA A 15 3.605 1.236 1.396 1.00 0.00 O ATOM 185 CB ALA A 15 5.303 -1.518 1.945 1.00 0.00 C ATOM 0 H ALA A 15 3.532 -2.848 0.685 1.00 0.00 H new ATOM 0 HA ALA A 15 3.485 -0.864 2.893 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.892 -0.697 2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.413 -2.395 2.583 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.654 -1.753 0.940 1.00 0.00 H new ATOM 191 N ALA A 16 3.655 -0.167 -0.307 1.00 0.00 N ATOM 192 CA ALA A 16 3.553 0.906 -1.337 1.00 0.00 C ATOM 193 C ALA A 16 2.239 1.674 -1.204 1.00 0.00 C ATOM 194 O ALA A 16 2.224 2.890 -1.220 1.00 0.00 O ATOM 195 CB ALA A 16 3.661 0.226 -2.704 1.00 0.00 C ATOM 0 H ALA A 16 3.711 -1.111 -0.690 1.00 0.00 H new ATOM 0 HA ALA A 16 4.351 1.638 -1.210 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.591 0.977 -3.491 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.618 -0.290 -2.779 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.851 -0.494 -2.817 1.00 0.00 H new ATOM 201 N GLY A 17 1.135 0.990 -1.084 1.00 0.00 N ATOM 202 CA GLY A 17 -0.168 1.704 -0.966 1.00 0.00 C ATOM 203 C GLY A 17 -0.249 2.487 0.344 1.00 0.00 C ATOM 204 O GLY A 17 -0.797 3.568 0.422 1.00 0.00 O ATOM 0 H GLY A 17 1.078 -0.028 -1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.291 2.385 -1.808 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.986 0.985 -1.015 1.00 0.00 H new ATOM 208 N SER A 18 0.264 1.886 1.384 1.00 0.00 N ATOM 209 CA SER A 18 0.216 2.485 2.749 1.00 0.00 C ATOM 210 C SER A 18 1.147 3.692 2.895 1.00 0.00 C ATOM 211 O SER A 18 0.953 4.555 3.729 1.00 0.00 O ATOM 212 CB SER A 18 0.707 1.411 3.719 1.00 0.00 C ATOM 213 OG SER A 18 2.071 1.117 3.443 1.00 0.00 O ATOM 0 H SER A 18 0.728 0.978 1.342 1.00 0.00 H new ATOM 0 HA SER A 18 -0.803 2.820 2.945 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.598 1.756 4.747 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.101 0.510 3.619 1.00 0.00 H new ATOM 0 HG SER A 18 2.259 1.293 2.497 1.00 0.00 H new ATOM 219 N THR A 19 2.160 3.743 2.070 1.00 0.00 N ATOM 220 CA THR A 19 3.146 4.869 2.102 1.00 0.00 C ATOM 221 C THR A 19 2.659 5.994 1.188 1.00 0.00 C ATOM 222 O THR A 19 2.791 7.164 1.490 1.00 0.00 O ATOM 223 CB THR A 19 4.490 4.330 1.605 1.00 0.00 C ATOM 224 OG1 THR A 19 4.853 3.189 2.369 1.00 0.00 O ATOM 225 CG2 THR A 19 5.562 5.410 1.755 1.00 0.00 C ATOM 0 H THR A 19 2.351 3.037 1.359 1.00 0.00 H new ATOM 0 HA THR A 19 3.252 5.264 3.113 1.00 0.00 H new ATOM 0 HB THR A 19 4.404 4.051 0.555 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.718 2.380 1.833 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.518 5.025 1.401 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.283 6.284 1.167 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.650 5.692 2.804 1.00 0.00 H new ATOM 233 N MET A 20 2.109 5.637 0.058 1.00 0.00 N ATOM 234 CA MET A 20 1.616 6.648 -0.920 1.00 0.00 C ATOM 235 C MET A 20 0.279 7.222 -0.450 1.00 0.00 C ATOM 236 O MET A 20 -0.465 7.800 -1.217 1.00 0.00 O ATOM 237 CB MET A 20 1.448 5.949 -2.272 1.00 0.00 C ATOM 238 CG MET A 20 2.815 5.502 -2.792 1.00 0.00 C ATOM 239 SD MET A 20 2.595 4.525 -4.300 1.00 0.00 S ATOM 240 CE MET A 20 4.321 4.559 -4.845 1.00 0.00 C ATOM 0 H MET A 20 1.979 4.668 -0.233 1.00 0.00 H new ATOM 0 HA MET A 20 2.325 7.472 -1.007 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.788 5.088 -2.168 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.979 6.625 -2.987 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.440 6.371 -2.997 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.329 4.911 -2.034 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.419 4.005 -5.778 1.00 0.00 H new ATOM 0 HE2 MET A 20 4.633 5.592 -5.002 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.952 4.101 -4.083 1.00 0.00 H new