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 Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 108:sc= 1.12 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.364 -16.038 -3.286 1.00 0.00 N ATOM 54 CA GLY A 6 1.469 -14.844 -3.392 1.00 0.00 C ATOM 55 C GLY A 6 1.555 -14.052 -2.076 1.00 0.00 C ATOM 56 O GLY A 6 1.481 -12.840 -2.055 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.771 -14.218 -4.232 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.442 -15.156 -3.580 1.00 0.00 H new ATOM 60 N ALA A 7 1.702 -14.749 -0.981 1.00 0.00 N ATOM 61 CA ALA A 7 1.787 -14.099 0.366 1.00 0.00 C ATOM 62 C ALA A 7 3.018 -13.187 0.459 1.00 0.00 C ATOM 63 O ALA A 7 3.026 -12.199 1.165 1.00 0.00 O ATOM 64 CB ALA A 7 1.962 -15.217 1.405 1.00 0.00 C ATOM 0 H ALA A 7 1.769 -15.767 -0.961 1.00 0.00 H new ATOM 0 HA ALA A 7 0.889 -13.506 0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.028 -14.780 2.402 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.107 -15.892 1.360 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.875 -15.773 1.191 1.00 0.00 H new ATOM 70 N LEU A 8 4.062 -13.531 -0.246 1.00 0.00 N ATOM 71 CA LEU A 8 5.314 -12.719 -0.209 1.00 0.00 C ATOM 72 C LEU A 8 5.151 -11.448 -1.046 1.00 0.00 C ATOM 73 O LEU A 8 5.479 -10.368 -0.594 1.00 0.00 O ATOM 74 CB LEU A 8 6.481 -13.552 -0.763 1.00 0.00 C ATOM 75 CG LEU A 8 6.495 -14.947 -0.116 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.678 -15.743 -0.680 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.631 -14.828 1.417 1.00 0.00 C ATOM 0 H LEU A 8 4.102 -14.350 -0.853 1.00 0.00 H new ATOM 0 HA LEU A 8 5.520 -12.436 0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.388 -13.646 -1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.425 -13.043 -0.567 1.00 0.00 H new ATOM 0 HG LEU A 8 5.559 -15.459 -0.341 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.698 -16.735 -0.228 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.570 -15.839 -1.760 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.608 -15.222 -0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.639 -15.824 1.860 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.561 -14.315 1.661 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.789 -14.261 1.814 1.00 0.00 H new ATOM 89 N PHE A 9 4.609 -11.546 -2.239 1.00 0.00 N ATOM 90 CA PHE A 9 4.413 -10.283 -3.017 1.00 0.00 C ATOM 91 C PHE A 9 3.406 -9.422 -2.233 1.00 0.00 C ATOM 92 O PHE A 9 3.625 -8.243 -2.053 1.00 0.00 O ATOM 93 CB PHE A 9 3.877 -10.551 -4.442 1.00 0.00 C ATOM 94 CG PHE A 9 4.139 -9.360 -5.353 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.458 -9.024 -5.683 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.075 -8.604 -5.873 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.715 -7.939 -6.530 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.336 -7.518 -6.717 1.00 0.00 C ATOM 99 CZ PHE A 9 4.655 -7.186 -7.047 1.00 0.00 C ATOM 0 H PHE A 9 4.306 -12.408 -2.692 1.00 0.00 H new ATOM 0 HA PHE A 9 5.372 -9.778 -3.135 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.354 -11.441 -4.853 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.807 -10.754 -4.400 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.278 -9.602 -5.284 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.056 -8.861 -5.622 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.733 -7.683 -6.785 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.518 -6.935 -7.114 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.854 -6.349 -7.700 1.00 0.00 H new ATOM 109 N LEU A 10 2.310 -9.970 -1.777 1.00 0.00 N ATOM 110 CA LEU A 10 1.319 -9.129 -1.039 1.00 0.00 C ATOM 111 C LEU A 10 1.978 -8.458 0.171 1.00 0.00 C ATOM 112 O LEU A 10 1.751 -7.299 0.450 1.00 0.00 O ATOM 113 CB LEU A 10 0.154 -10.011 -0.562 1.00 0.00 C ATOM 114 CG LEU A 10 -0.607 -10.619 -1.773 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.402 -11.852 -1.317 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.590 -9.593 -2.377 1.00 0.00 C ATOM 0 H LEU A 10 2.059 -10.953 -1.881 1.00 0.00 H new ATOM 0 HA LEU A 10 0.948 -8.355 -1.711 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.534 -10.811 0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.532 -9.420 0.045 1.00 0.00 H new ATOM 0 HG LEU A 10 0.127 -10.899 -2.529 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.935 -12.277 -2.168 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.718 -12.596 -0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.119 -11.559 -0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.110 -10.042 -3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.316 -9.296 -1.620 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.038 -8.716 -2.715 1.00 0.00 H new ATOM 128 N GLY A 11 2.774 -9.186 0.902 1.00 0.00 N ATOM 129 CA GLY A 11 3.427 -8.599 2.109 1.00 0.00 C ATOM 130 C GLY A 11 4.174 -7.309 1.751 1.00 0.00 C ATOM 131 O GLY A 11 4.079 -6.328 2.462 1.00 0.00 O ATOM 0 H GLY A 11 3.002 -10.163 0.717 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.675 -8.390 2.869 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.122 -9.320 2.539 1.00 0.00 H new ATOM 135 N PHE A 12 4.930 -7.283 0.682 1.00 0.00 N ATOM 136 CA PHE A 12 5.692 -6.041 0.317 1.00 0.00 C ATOM 137 C PHE A 12 4.868 -5.095 -0.569 1.00 0.00 C ATOM 138 O PHE A 12 4.988 -3.891 -0.464 1.00 0.00 O ATOM 139 CB PHE A 12 6.969 -6.413 -0.442 1.00 0.00 C ATOM 140 CG PHE A 12 7.854 -7.264 0.453 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.503 -6.674 1.544 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.025 -8.634 0.198 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.318 -7.447 2.379 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.842 -9.406 1.033 1.00 0.00 C ATOM 145 CZ PHE A 12 9.488 -8.812 2.122 1.00 0.00 C ATOM 0 H PHE A 12 5.055 -8.068 0.043 1.00 0.00 H new ATOM 0 HA PHE A 12 5.928 -5.530 1.251 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.719 -6.959 -1.352 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.500 -5.512 -0.747 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.375 -5.620 1.742 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.526 -9.093 -0.643 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.816 -6.990 3.222 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.973 -10.460 0.836 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.119 -9.408 2.765 1.00 0.00 H new ATOM 155 N LEU A 13 4.039 -5.610 -1.437 1.00 0.00 N ATOM 156 CA LEU A 13 3.224 -4.707 -2.311 1.00 0.00 C ATOM 157 C LEU A 13 2.234 -3.919 -1.432 1.00 0.00 C ATOM 158 O LEU A 13 1.698 -2.906 -1.831 1.00 0.00 O ATOM 159 CB LEU A 13 2.474 -5.562 -3.372 1.00 0.00 C ATOM 160 CG LEU A 13 2.354 -4.830 -4.738 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.638 -3.480 -4.565 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.750 -4.617 -5.389 1.00 0.00 C ATOM 0 H LEU A 13 3.889 -6.609 -1.581 1.00 0.00 H new ATOM 0 HA LEU A 13 3.866 -3.998 -2.833 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.000 -6.506 -3.513 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.477 -5.804 -3.003 1.00 0.00 H new ATOM 0 HG LEU A 13 1.763 -5.461 -5.402 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.563 -2.981 -5.531 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.638 -3.647 -4.164 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.205 -2.853 -3.876 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.632 -4.103 -6.343 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.372 -4.015 -4.727 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.226 -5.584 -5.554 1.00 0.00 H new ATOM 174 N GLY A 14 1.991 -4.379 -0.233 1.00 0.00 N ATOM 175 CA GLY A 14 1.039 -3.665 0.668 1.00 0.00 C ATOM 176 C GLY A 14 1.674 -2.368 1.168 1.00 0.00 C ATOM 177 O GLY A 14 1.026 -1.346 1.272 1.00 0.00 O ATOM 0 H GLY A 14 2.412 -5.220 0.162 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.114 -3.446 0.135 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.777 -4.302 1.513 1.00 0.00 H new ATOM 181 N ALA A 15 2.936 -2.407 1.494 1.00 0.00 N ATOM 182 CA ALA A 15 3.654 -1.207 2.008 1.00 0.00 C ATOM 183 C ALA A 15 3.524 -0.058 1.004 1.00 0.00 C ATOM 184 O ALA A 15 3.540 1.101 1.362 1.00 0.00 O ATOM 185 CB ALA A 15 5.126 -1.599 2.146 1.00 0.00 C ATOM 0 H ALA A 15 3.515 -3.244 1.423 1.00 0.00 H new ATOM 0 HA ALA A 15 3.240 -0.881 2.962 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.695 -0.749 2.521 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.217 -2.432 2.843 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.516 -1.896 1.173 1.00 0.00 H new ATOM 191 N ALA A 16 3.435 -0.382 -0.257 1.00 0.00 N ATOM 192 CA ALA A 16 3.346 0.653 -1.324 1.00 0.00 C ATOM 193 C ALA A 16 2.082 1.501 -1.176 1.00 0.00 C ATOM 194 O ALA A 16 2.140 2.714 -1.198 1.00 0.00 O ATOM 195 CB ALA A 16 3.359 -0.072 -2.671 1.00 0.00 C ATOM 0 H ALA A 16 3.420 -1.343 -0.599 1.00 0.00 H new ATOM 0 HA ALA A 16 4.191 1.338 -1.249 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.295 0.658 -3.478 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.284 -0.641 -2.769 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.508 -0.750 -2.727 1.00 0.00 H new ATOM 201 N GLY A 17 0.938 0.887 -1.045 1.00 0.00 N ATOM 202 CA GLY A 17 -0.319 1.678 -0.919 1.00 0.00 C ATOM 203 C GLY A 17 -0.354 2.466 0.391 1.00 0.00 C ATOM 204 O GLY A 17 -0.832 3.579 0.467 1.00 0.00 O ATOM 0 H GLY A 17 0.819 -0.126 -1.020 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.404 2.365 -1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.178 1.009 -0.966 1.00 0.00 H new ATOM 208 N SER A 18 0.113 1.835 1.433 1.00 0.00 N ATOM 209 CA SER A 18 0.096 2.439 2.797 1.00 0.00 C ATOM 210 C SER A 18 1.094 3.589 2.939 1.00 0.00 C ATOM 211 O SER A 18 0.951 4.466 3.766 1.00 0.00 O ATOM 212 CB SER A 18 0.519 1.343 3.773 1.00 0.00 C ATOM 213 OG SER A 18 0.491 1.859 5.097 1.00 0.00 O ATOM 0 H SER A 18 0.517 0.899 1.395 1.00 0.00 H new ATOM 0 HA SER A 18 -0.902 2.832 2.991 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.151 0.487 3.689 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.521 0.989 3.529 1.00 0.00 H new ATOM 0 HG SER A 18 0.760 1.158 5.727 1.00 0.00 H new ATOM 219 N THR A 19 2.108 3.573 2.115 1.00 0.00 N ATOM 220 CA THR A 19 3.161 4.636 2.139 1.00 0.00 C ATOM 221 C THR A 19 2.741 5.781 1.215 1.00 0.00 C ATOM 222 O THR A 19 2.946 6.943 1.508 1.00 0.00 O ATOM 223 CB THR A 19 4.467 4.010 1.647 1.00 0.00 C ATOM 224 OG1 THR A 19 4.782 2.882 2.452 1.00 0.00 O ATOM 225 CG2 THR A 19 5.597 5.038 1.742 1.00 0.00 C ATOM 0 H THR A 19 2.255 2.851 1.409 1.00 0.00 H new ATOM 0 HA THR A 19 3.294 5.033 3.145 1.00 0.00 H new ATOM 0 HB THR A 19 4.351 3.696 0.610 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.636 2.061 1.937 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.527 4.590 1.391 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.355 5.903 1.124 1.00 0.00 H new ATOM 0 HG23 THR A 19 5.715 5.354 2.778 1.00 0.00 H new ATOM 233 N MET A 20 2.168 5.452 0.087 1.00 0.00 N ATOM 234 CA MET A 20 1.737 6.486 -0.899 1.00 0.00 C ATOM 235 C MET A 20 0.414 7.118 -0.461 1.00 0.00 C ATOM 236 O MET A 20 0.146 8.274 -0.727 1.00 0.00 O ATOM 237 CB MET A 20 1.569 5.805 -2.261 1.00 0.00 C ATOM 238 CG MET A 20 2.917 5.245 -2.733 1.00 0.00 C ATOM 239 SD MET A 20 4.020 6.612 -3.173 1.00 0.00 S ATOM 240 CE MET A 20 5.579 5.706 -3.018 1.00 0.00 C ATOM 0 H MET A 20 1.977 4.491 -0.197 1.00 0.00 H new ATOM 0 HA MET A 20 2.485 7.276 -0.962 1.00 0.00 H new ATOM 0 HB2 MET A 20 0.837 5.001 -2.188 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.186 6.519 -2.990 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.367 4.640 -1.946 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.770 4.591 -3.593 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.411 6.371 -3.250 1.00 0.00 H new ATOM 0 HE2 MET A 20 5.684 5.335 -1.999 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.582 4.866 -3.712 1.00 0.00 H new