USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 121 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 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 162:sc= -2 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 2.289 -6.944 1.225 1.00 0.00 N ATOM 14 CA ILE A 2 3.050 -7.676 0.220 1.00 0.00 C ATOM 15 C ILE A 2 4.548 -7.590 0.494 1.00 0.00 C ATOM 16 O ILE A 2 5.280 -8.562 0.311 1.00 0.00 O ATOM 17 CB ILE A 2 2.767 -7.145 -1.197 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.273 -7.241 -1.513 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.581 -7.917 -2.225 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.659 -5.925 -1.936 1.00 0.00 C ATOM 0 HA ILE A 2 2.732 -8.717 0.279 1.00 0.00 H new ATOM 0 HB ILE A 2 3.062 -6.097 -1.241 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.124 -7.974 -2.306 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.747 -7.612 -0.633 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.370 -7.530 -3.222 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.643 -7.802 -2.009 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.314 -8.973 -2.182 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.401 -6.068 -2.144 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.776 -5.195 -1.135 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.159 -5.562 -2.834 1.00 0.00 H new ATOM 32 N GLY A 3 4.997 -6.419 0.935 1.00 0.00 N ATOM 33 CA GLY A 3 6.405 -6.228 1.228 1.00 0.00 C ATOM 34 C GLY A 3 6.644 -5.103 2.216 1.00 0.00 C ATOM 35 O GLY A 3 7.144 -4.041 1.848 1.00 0.00 O ATOM 0 H GLY A 3 4.411 -5.600 1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.818 -7.153 1.629 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.940 -6.015 0.303 1.00 0.00 H new ATOM 39 N MET A 4 6.284 -5.336 3.474 1.00 0.00 N ATOM 40 CA MET A 4 6.462 -4.334 4.518 1.00 0.00 C ATOM 41 C MET A 4 7.892 -4.350 5.049 1.00 0.00 C ATOM 42 O MET A 4 8.325 -3.416 5.723 1.00 0.00 O ATOM 43 CB MET A 4 5.477 -4.578 5.663 1.00 0.00 C ATOM 44 CG MET A 4 4.613 -3.371 5.989 1.00 0.00 C ATOM 45 SD MET A 4 4.529 -3.035 7.759 1.00 0.00 S ATOM 46 CE MET A 4 4.000 -1.324 7.754 1.00 0.00 C ATOM 0 H MET A 4 5.867 -6.210 3.795 1.00 0.00 H new ATOM 0 HA MET A 4 6.266 -3.354 4.083 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.832 -5.417 5.403 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.033 -4.868 6.554 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.010 -2.495 5.475 1.00 0.00 H new ATOM 0 HG3 MET A 4 3.606 -3.536 5.606 1.00 0.00 H new ATOM 0 HE1 MET A 4 3.902 -0.970 8.780 1.00 0.00 H new ATOM 0 HE2 MET A 4 4.738 -0.717 7.230 1.00 0.00 H new ATOM 0 HE3 MET A 4 3.038 -1.242 7.249 1.00 0.00 H new ATOM 56 N GLY A 5 8.621 -5.418 4.741 1.00 0.00 N ATOM 57 CA GLY A 5 9.994 -5.535 5.197 1.00 0.00 C ATOM 58 C GLY A 5 10.946 -4.667 4.398 1.00 0.00 C ATOM 59 O GLY A 5 12.060 -4.385 4.840 1.00 0.00 O ATOM 0 H GLY A 5 8.286 -6.204 4.184 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.049 -5.256 6.249 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.310 -6.576 5.126 1.00 0.00 H new ATOM 63 N VAL A 6 10.508 -4.242 3.217 1.00 0.00 N ATOM 64 CA VAL A 6 11.329 -3.401 2.354 1.00 0.00 C ATOM 65 C VAL A 6 11.212 -1.933 2.747 1.00 0.00 C ATOM 66 O VAL A 6 12.159 -1.160 2.592 1.00 0.00 O ATOM 67 CB VAL A 6 10.932 -3.559 0.875 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.654 -2.789 0.579 1.00 0.00 C ATOM 69 CG2 VAL A 6 12.063 -3.099 -0.032 1.00 0.00 C ATOM 0 H VAL A 6 9.589 -4.466 2.836 1.00 0.00 H new ATOM 0 HA VAL A 6 12.361 -3.727 2.482 1.00 0.00 H new ATOM 0 HB VAL A 6 10.745 -4.615 0.678 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.390 -2.913 -0.471 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.846 -3.170 1.204 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.809 -1.731 0.792 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.765 -3.218 -1.074 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.284 -2.050 0.165 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.952 -3.699 0.162 1.00 0.00 H new ATOM 79 N THR A 7 10.045 -1.552 3.256 1.00 0.00 N ATOM 80 CA THR A 7 9.804 -0.176 3.670 1.00 0.00 C ATOM 81 C THR A 7 10.417 0.102 5.038 1.00 0.00 C ATOM 82 O THR A 7 10.951 1.184 5.281 1.00 0.00 O ATOM 83 CB THR A 7 8.297 0.139 3.722 1.00 0.00 C ATOM 84 OG1 THR A 7 8.082 1.401 4.365 1.00 0.00 O ATOM 85 CG2 THR A 7 7.541 -0.951 4.467 1.00 0.00 C ATOM 0 H THR A 7 9.251 -2.178 3.391 1.00 0.00 H new ATOM 0 HA THR A 7 10.277 0.465 2.926 1.00 0.00 H new ATOM 0 HB THR A 7 7.923 0.184 2.699 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.186 1.731 4.146 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.479 -0.706 4.491 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.682 -1.905 3.958 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.919 -1.024 5.487 1.00 0.00 H new ATOM 93 N TYR A 8 10.337 -0.881 5.928 1.00 0.00 N ATOM 94 CA TYR A 8 10.883 -0.741 7.273 1.00 0.00 C ATOM 95 C TYR A 8 12.408 -0.760 7.246 1.00 0.00 C ATOM 96 O TYR A 8 13.062 -0.401 8.226 1.00 0.00 O ATOM 97 CB TYR A 8 10.363 -1.862 8.175 1.00 0.00 C ATOM 98 CG TYR A 8 10.668 -1.649 9.641 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.867 -2.086 10.192 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.759 -1.011 10.475 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.150 -1.895 11.530 1.00 0.00 C ATOM 102 CE2 TYR A 8 10.034 -0.814 11.814 1.00 0.00 C ATOM 103 CZ TYR A 8 11.231 -1.258 12.337 1.00 0.00 C ATOM 104 OH TYR A 8 11.508 -1.064 13.671 1.00 0.00 O ATOM 0 H TYR A 8 9.899 -1.783 5.742 1.00 0.00 H new ATOM 0 HA TYR A 8 10.557 0.219 7.673 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.284 -1.950 8.046 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.801 -2.807 7.855 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.590 -2.584 9.563 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.821 -0.663 10.069 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.086 -2.243 11.942 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.316 -0.315 12.448 1.00 0.00 H new ATOM 0 HH TYR A 8 10.757 -0.600 14.097 1.00 0.00 H new ATOM 114 N LEU A 9 12.968 -1.181 6.118 1.00 0.00 N ATOM 115 CA LEU A 9 14.417 -1.247 5.961 1.00 0.00 C ATOM 116 C LEU A 9 14.908 -0.181 4.987 1.00 0.00 C ATOM 117 O LEU A 9 16.041 0.290 5.086 1.00 0.00 O ATOM 118 CB LEU A 9 14.834 -2.634 5.469 1.00 0.00 C ATOM 119 CG LEU A 9 15.449 -3.562 6.517 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.780 -4.914 5.905 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.693 -2.930 7.124 1.00 0.00 C ATOM 0 H LEU A 9 12.441 -1.482 5.298 1.00 0.00 H new ATOM 0 HA LEU A 9 14.872 -1.061 6.934 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.958 -3.126 5.047 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.551 -2.509 4.658 1.00 0.00 H new ATOM 0 HG LEU A 9 14.719 -3.716 7.312 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.217 -5.561 6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.869 -5.372 5.519 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.492 -4.780 5.090 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.118 -3.604 7.868 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.427 -2.746 6.340 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.426 -1.986 7.600 1.00 0.00 H new ATOM 133 N ALA A 10 14.047 0.198 4.049 1.00 0.00 N ATOM 134 CA ALA A 10 14.392 1.212 3.060 1.00 0.00 C ATOM 135 C ALA A 10 13.769 2.558 3.414 1.00 0.00 C ATOM 136 O ALA A 10 14.472 3.557 3.572 1.00 0.00 O ATOM 137 CB ALA A 10 13.947 0.771 1.674 1.00 0.00 C ATOM 0 H ALA A 10 13.105 -0.182 3.953 1.00 0.00 H new ATOM 0 HA ALA A 10 15.476 1.331 3.061 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.211 1.538 0.946 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.443 -0.164 1.413 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.867 0.622 1.669 1.00 0.00 H new ATOM 143 N LEU A 11 12.446 2.578 3.537 1.00 0.00 N ATOM 144 CA LEU A 11 11.727 3.803 3.872 1.00 0.00 C ATOM 145 C LEU A 11 11.988 4.209 5.319 1.00 0.00 C ATOM 146 O LEU A 11 11.655 5.320 5.733 1.00 0.00 O ATOM 147 CB LEU A 11 10.226 3.615 3.646 1.00 0.00 C ATOM 148 CG LEU A 11 9.739 3.778 2.206 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.253 3.470 2.108 1.00 0.00 C ATOM 150 CD2 LEU A 11 10.029 5.183 1.701 1.00 0.00 C ATOM 0 H LEU A 11 11.850 1.760 3.410 1.00 0.00 H new ATOM 0 HA LEU A 11 12.090 4.598 3.220 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.949 2.619 3.992 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.692 4.330 4.272 1.00 0.00 H new ATOM 0 HG LEU A 11 10.278 3.070 1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.924 3.591 1.076 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.072 2.444 2.429 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.697 4.154 2.749 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.676 5.281 0.675 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.517 5.909 2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.103 5.367 1.734 1.00 0.00 H new ATOM 162 N LEU A 12 12.588 3.303 6.083 1.00 0.00 N ATOM 163 CA LEU A 12 12.897 3.567 7.484 1.00 0.00 C ATOM 164 C LEU A 12 14.386 3.839 7.672 1.00 0.00 C ATOM 165 O LEU A 12 14.776 4.702 8.458 1.00 0.00 O ATOM 166 CB LEU A 12 12.469 2.383 8.353 1.00 0.00 C ATOM 167 CG LEU A 12 11.450 2.690 9.451 1.00 0.00 C ATOM 168 CD1 LEU A 12 10.033 2.585 8.909 1.00 0.00 C ATOM 169 CD2 LEU A 12 11.642 1.752 10.634 1.00 0.00 C ATOM 0 H LEU A 12 12.870 2.379 5.756 1.00 0.00 H new ATOM 0 HA LEU A 12 12.343 4.454 7.791 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.052 1.613 7.703 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.359 1.960 8.819 1.00 0.00 H new ATOM 0 HG LEU A 12 11.611 3.712 9.794 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.322 2.807 9.705 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.901 3.298 8.095 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.859 1.575 8.538 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.908 1.985 11.406 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.509 0.721 10.306 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.646 1.877 11.038 1.00 0.00 H new ATOM 181 N ALA A 13 15.214 3.096 6.944 1.00 0.00 N ATOM 182 CA ALA A 13 16.660 3.260 7.027 1.00 0.00 C ATOM 183 C ALA A 13 17.190 4.066 5.846 1.00 0.00 C ATOM 184 O ALA A 13 17.790 5.125 6.025 1.00 0.00 O ATOM 185 CB ALA A 13 17.342 1.901 7.090 1.00 0.00 C ATOM 0 H ALA A 13 14.908 2.375 6.291 1.00 0.00 H new ATOM 0 HA ALA A 13 16.887 3.811 7.940 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.422 2.038 7.152 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.994 1.360 7.970 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.099 1.330 6.194 1.00 0.00 H new ATOM 191 N ALA A 14 16.965 3.557 4.640 1.00 0.00 N ATOM 192 CA ALA A 14 17.419 4.230 3.429 1.00 0.00 C ATOM 193 C ALA A 14 16.858 5.645 3.345 1.00 0.00 C ATOM 194 O ALA A 14 17.384 6.491 2.621 1.00 0.00 O ATOM 195 CB ALA A 14 17.022 3.428 2.199 1.00 0.00 C ATOM 0 H ALA A 14 16.471 2.680 4.475 1.00 0.00 H new ATOM 0 HA ALA A 14 18.506 4.300 3.467 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.367 3.942 1.302 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.476 2.438 2.248 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.937 3.328 2.165 1.00 0.00 H new ATOM 201 N PHE A 15 15.786 5.897 4.089 1.00 0.00 N ATOM 202 CA PHE A 15 15.151 7.210 4.097 1.00 0.00 C ATOM 203 C PHE A 15 15.946 8.193 4.952 1.00 0.00 C ATOM 204 O PHE A 15 15.845 9.407 4.778 1.00 0.00 O ATOM 205 CB PHE A 15 13.718 7.104 4.621 1.00 0.00 C ATOM 206 CG PHE A 15 12.763 8.049 3.949 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.343 7.822 2.648 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.285 9.164 4.618 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.464 8.690 2.027 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.406 10.035 4.003 1.00 0.00 C ATOM 211 CZ PHE A 15 10.996 9.798 2.705 1.00 0.00 C ATOM 0 H PHE A 15 15.339 5.209 4.695 1.00 0.00 H new ATOM 0 HA PHE A 15 15.129 7.582 3.073 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.364 6.083 4.483 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.716 7.300 5.693 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.706 6.957 2.113 1.00 0.00 H new ATOM 0 HD2 PHE A 15 12.603 9.355 5.632 1.00 0.00 H new ATOM 0 HE1 PHE A 15 11.144 8.502 1.013 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.040 10.900 4.536 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.311 10.478 2.222 1.00 0.00 H new ATOM 221 N LYS A 16 16.736 7.658 5.877 1.00 0.00 N ATOM 222 CA LYS A 16 17.549 8.486 6.760 1.00 0.00 C ATOM 223 C LYS A 16 18.552 9.312 5.960 1.00 0.00 C ATOM 224 O LYS A 16 19.109 10.288 6.464 1.00 0.00 O ATOM 225 CB LYS A 16 18.289 7.611 7.775 1.00 0.00 C ATOM 226 CG LYS A 16 17.393 7.065 8.874 1.00 0.00 C ATOM 227 CD LYS A 16 17.873 5.709 9.362 1.00 0.00 C ATOM 228 CE LYS A 16 18.989 5.847 10.386 1.00 0.00 C ATOM 229 NZ LYS A 16 19.869 4.646 10.413 1.00 0.00 N ATOM 0 H LYS A 16 16.830 6.655 6.035 1.00 0.00 H new ATOM 0 HA LYS A 16 16.885 9.167 7.292 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.757 6.777 7.251 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.092 8.193 8.228 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.371 7.766 9.708 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.372 6.979 8.503 1.00 0.00 H new ATOM 0 HD2 LYS A 16 17.039 5.164 9.803 1.00 0.00 H new ATOM 0 HD3 LYS A 16 18.226 5.121 8.515 1.00 0.00 H new ATOM 0 HE2 LYS A 16 19.586 6.729 10.156 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.557 6.003 11.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 20.617 4.779 11.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 19.305 3.807 10.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 20.301 4.511 9.477 1.00 0.00 H new