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 170:sc= -2.87! 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 2.470 -6.780 0.975 1.00 0.00 N ATOM 14 CA ILE A 2 3.225 -7.506 -0.038 1.00 0.00 C ATOM 15 C ILE A 2 4.718 -7.488 0.272 1.00 0.00 C ATOM 16 O ILE A 2 5.422 -8.471 0.044 1.00 0.00 O ATOM 17 CB ILE A 2 2.997 -6.915 -1.442 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.505 -6.916 -1.782 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.783 -7.700 -2.481 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.896 -8.300 -1.828 1.00 0.00 C ATOM 0 HA ILE A 2 2.865 -8.535 -0.023 1.00 0.00 H new ATOM 0 HB ILE A 2 3.352 -5.884 -1.449 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.972 -6.318 -1.043 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.361 -6.432 -2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.612 -7.270 -3.468 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.846 -7.653 -2.245 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.455 -8.740 -2.476 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.163 -8.224 -2.074 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.403 -8.896 -2.587 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.008 -8.779 -0.856 1.00 0.00 H new ATOM 32 N GLY A 3 5.195 -6.363 0.795 1.00 0.00 N ATOM 33 CA GLY A 3 6.602 -6.239 1.130 1.00 0.00 C ATOM 34 C GLY A 3 6.859 -5.155 2.158 1.00 0.00 C ATOM 35 O GLY A 3 7.494 -4.144 1.859 1.00 0.00 O ATOM 0 H GLY A 3 4.633 -5.535 0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.967 -7.192 1.513 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.170 -6.020 0.226 1.00 0.00 H new ATOM 39 N MET A 4 6.364 -5.365 3.374 1.00 0.00 N ATOM 40 CA MET A 4 6.544 -4.397 4.449 1.00 0.00 C ATOM 41 C MET A 4 7.982 -4.409 4.957 1.00 0.00 C ATOM 42 O MET A 4 8.441 -3.450 5.576 1.00 0.00 O ATOM 43 CB MET A 4 5.582 -4.697 5.601 1.00 0.00 C ATOM 44 CG MET A 4 4.748 -3.499 6.024 1.00 0.00 C ATOM 45 SD MET A 4 4.980 -3.069 7.759 1.00 0.00 S ATOM 46 CE MET A 4 3.820 -4.186 8.543 1.00 0.00 C ATOM 0 H MET A 4 5.836 -6.196 3.639 1.00 0.00 H new ATOM 0 HA MET A 4 6.326 -3.406 4.051 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.915 -5.507 5.305 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.154 -5.052 6.458 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.009 -2.642 5.403 1.00 0.00 H new ATOM 0 HG3 MET A 4 3.694 -3.713 5.845 1.00 0.00 H new ATOM 0 HE1 MET A 4 3.847 -4.040 9.623 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.814 -3.984 8.175 1.00 0.00 H new ATOM 0 HE3 MET A 4 4.092 -5.215 8.309 1.00 0.00 H new ATOM 56 N GLY A 5 8.690 -5.503 4.691 1.00 0.00 N ATOM 57 CA GLY A 5 10.069 -5.620 5.128 1.00 0.00 C ATOM 58 C GLY A 5 11.007 -4.737 4.329 1.00 0.00 C ATOM 59 O GLY A 5 12.151 -4.514 4.727 1.00 0.00 O ATOM 0 H GLY A 5 8.333 -6.310 4.180 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.136 -5.355 6.183 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.388 -6.658 5.039 1.00 0.00 H new ATOM 63 N VAL A 6 10.525 -4.236 3.196 1.00 0.00 N ATOM 64 CA VAL A 6 11.329 -3.374 2.338 1.00 0.00 C ATOM 65 C VAL A 6 11.193 -1.911 2.746 1.00 0.00 C ATOM 66 O VAL A 6 12.130 -1.126 2.605 1.00 0.00 O ATOM 67 CB VAL A 6 10.926 -3.522 0.859 1.00 0.00 C ATOM 68 CG1 VAL A 6 12.098 -3.183 -0.050 1.00 0.00 C ATOM 69 CG2 VAL A 6 10.418 -4.929 0.584 1.00 0.00 C ATOM 0 H VAL A 6 9.581 -4.412 2.851 1.00 0.00 H new ATOM 0 HA VAL A 6 12.366 -3.687 2.458 1.00 0.00 H new ATOM 0 HB VAL A 6 10.119 -2.821 0.648 1.00 0.00 H new ATOM 0 HG11 VAL A 6 11.795 -3.293 -1.091 1.00 0.00 H new ATOM 0 HG12 VAL A 6 12.412 -2.155 0.130 1.00 0.00 H new ATOM 0 HG13 VAL A 6 12.928 -3.858 0.159 1.00 0.00 H new ATOM 0 HG21 VAL A 6 10.138 -5.016 -0.466 1.00 0.00 H new ATOM 0 HG22 VAL A 6 11.203 -5.650 0.811 1.00 0.00 H new ATOM 0 HG23 VAL A 6 9.549 -5.131 1.210 1.00 0.00 H new ATOM 79 N THR A 7 10.018 -1.551 3.254 1.00 0.00 N ATOM 80 CA THR A 7 9.758 -0.182 3.683 1.00 0.00 C ATOM 81 C THR A 7 10.358 0.086 5.058 1.00 0.00 C ATOM 82 O THR A 7 10.868 1.175 5.321 1.00 0.00 O ATOM 83 CB THR A 7 8.247 0.115 3.727 1.00 0.00 C ATOM 84 OG1 THR A 7 8.021 1.420 4.272 1.00 0.00 O ATOM 85 CG2 THR A 7 7.516 -0.924 4.564 1.00 0.00 C ATOM 0 H THR A 7 9.232 -2.189 3.378 1.00 0.00 H new ATOM 0 HA THR A 7 10.228 0.474 2.951 1.00 0.00 H new ATOM 0 HB THR A 7 7.860 0.075 2.709 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.081 1.667 4.150 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.451 -0.694 4.581 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.667 -1.912 4.130 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.906 -0.911 5.582 1.00 0.00 H new ATOM 93 N TYR A 8 10.294 -0.912 5.931 1.00 0.00 N ATOM 94 CA TYR A 8 10.830 -0.783 7.281 1.00 0.00 C ATOM 95 C TYR A 8 12.355 -0.783 7.264 1.00 0.00 C ATOM 96 O TYR A 8 12.999 -0.423 8.251 1.00 0.00 O ATOM 97 CB TYR A 8 10.319 -1.920 8.167 1.00 0.00 C ATOM 98 CG TYR A 8 10.628 -1.730 9.635 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.831 -2.171 10.173 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.719 -1.112 10.483 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.118 -2.001 11.514 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.998 -0.936 11.824 1.00 0.00 C ATOM 103 CZ TYR A 8 11.199 -1.383 12.335 1.00 0.00 C ATOM 104 OH TYR A 8 11.480 -1.211 13.671 1.00 0.00 O ATOM 0 H TYR A 8 9.876 -1.820 5.728 1.00 0.00 H new ATOM 0 HA TYR A 8 10.489 0.168 7.690 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.240 -2.011 8.040 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.760 -2.858 7.830 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.554 -2.655 9.532 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.777 -0.763 10.087 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.057 -2.350 11.917 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.280 -0.451 12.469 1.00 0.00 H new ATOM 0 HH TYR A 8 10.729 -0.758 14.108 1.00 0.00 H new ATOM 114 N LEU A 9 12.928 -1.188 6.136 1.00 0.00 N ATOM 115 CA LEU A 9 14.378 -1.235 5.987 1.00 0.00 C ATOM 116 C LEU A 9 14.863 -0.153 5.027 1.00 0.00 C ATOM 117 O LEU A 9 15.992 0.324 5.134 1.00 0.00 O ATOM 118 CB LEU A 9 14.815 -2.612 5.485 1.00 0.00 C ATOM 119 CG LEU A 9 15.439 -3.541 6.527 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.790 -4.883 5.904 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.672 -2.898 7.144 1.00 0.00 C ATOM 0 H LEU A 9 12.410 -1.489 5.310 1.00 0.00 H new ATOM 0 HA LEU A 9 14.824 -1.053 6.965 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.947 -3.112 5.056 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.533 -2.471 4.677 1.00 0.00 H new ATOM 0 HG LEU A 9 14.709 -3.711 7.318 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.233 -5.531 6.661 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.886 -5.349 5.511 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.503 -4.732 5.093 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.103 -3.573 7.883 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.406 -2.697 6.364 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.391 -1.962 7.627 1.00 0.00 H new ATOM 133 N ALA A 10 14.000 0.230 4.092 1.00 0.00 N ATOM 134 CA ALA A 10 14.338 1.258 3.116 1.00 0.00 C ATOM 135 C ALA A 10 13.710 2.597 3.489 1.00 0.00 C ATOM 136 O ALA A 10 14.410 3.594 3.671 1.00 0.00 O ATOM 137 CB ALA A 10 13.893 0.833 1.725 1.00 0.00 C ATOM 0 H ALA A 10 13.062 -0.156 3.990 1.00 0.00 H new ATOM 0 HA ALA A 10 15.421 1.382 3.116 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.152 1.611 1.007 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.394 -0.096 1.451 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.814 0.679 1.719 1.00 0.00 H new ATOM 143 N LEU A 11 12.386 2.613 3.600 1.00 0.00 N ATOM 144 CA LEU A 11 11.663 3.830 3.951 1.00 0.00 C ATOM 145 C LEU A 11 11.920 4.217 5.404 1.00 0.00 C ATOM 146 O LEU A 11 11.584 5.322 5.832 1.00 0.00 O ATOM 147 CB LEU A 11 10.163 3.640 3.720 1.00 0.00 C ATOM 148 CG LEU A 11 9.677 3.825 2.282 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.190 3.523 2.178 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.972 5.237 1.796 1.00 0.00 C ATOM 0 H LEU A 11 11.792 1.797 3.452 1.00 0.00 H new ATOM 0 HA LEU A 11 12.024 4.635 3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.889 2.638 4.049 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.626 4.342 4.357 1.00 0.00 H new ATOM 0 HG LEU A 11 10.215 3.123 1.644 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.862 3.660 1.148 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.006 2.493 2.484 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.635 4.199 2.828 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.619 5.350 0.771 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.462 5.956 2.437 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.046 5.417 1.832 1.00 0.00 H new ATOM 162 N LEU A 12 12.520 3.302 6.157 1.00 0.00 N ATOM 163 CA LEU A 12 12.825 3.548 7.562 1.00 0.00 C ATOM 164 C LEU A 12 14.312 3.825 7.756 1.00 0.00 C ATOM 165 O LEU A 12 14.696 4.667 8.568 1.00 0.00 O ATOM 166 CB LEU A 12 12.403 2.349 8.413 1.00 0.00 C ATOM 167 CG LEU A 12 11.384 2.635 9.517 1.00 0.00 C ATOM 168 CD1 LEU A 12 9.975 2.324 9.036 1.00 0.00 C ATOM 169 CD2 LEU A 12 11.712 1.832 10.767 1.00 0.00 C ATOM 0 H LEU A 12 12.805 2.383 5.818 1.00 0.00 H new ATOM 0 HA LEU A 12 12.266 4.428 7.881 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.989 1.588 7.752 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.295 1.922 8.871 1.00 0.00 H new ATOM 0 HG LEU A 12 11.435 3.695 9.767 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.263 2.533 9.835 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.741 2.943 8.170 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.909 1.272 8.758 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.976 2.048 11.542 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.689 0.768 10.532 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.705 2.104 11.124 1.00 0.00 H new ATOM 181 N ALA A 13 15.145 3.114 7.003 1.00 0.00 N ATOM 182 CA ALA A 13 16.590 3.286 7.090 1.00 0.00 C ATOM 183 C ALA A 13 17.117 4.096 5.910 1.00 0.00 C ATOM 184 O ALA A 13 17.687 5.172 6.090 1.00 0.00 O ATOM 185 CB ALA A 13 17.280 1.932 7.153 1.00 0.00 C ATOM 0 H ALA A 13 14.844 2.413 6.326 1.00 0.00 H new ATOM 0 HA ALA A 13 16.812 3.837 8.004 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.359 2.076 7.218 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.933 1.387 8.031 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.043 1.361 6.255 1.00 0.00 H new ATOM 191 N ALA A 14 16.923 3.572 4.704 1.00 0.00 N ATOM 192 CA ALA A 14 17.378 4.248 3.496 1.00 0.00 C ATOM 193 C ALA A 14 16.841 5.674 3.429 1.00 0.00 C ATOM 194 O ALA A 14 17.405 6.529 2.745 1.00 0.00 O ATOM 195 CB ALA A 14 16.956 3.465 2.262 1.00 0.00 C ATOM 0 H ALA A 14 16.454 2.682 4.538 1.00 0.00 H new ATOM 0 HA ALA A 14 18.466 4.299 3.526 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.303 3.982 1.367 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.393 2.467 2.297 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.869 3.384 2.236 1.00 0.00 H new ATOM 201 N PHE A 15 15.748 5.924 4.142 1.00 0.00 N ATOM 202 CA PHE A 15 15.133 7.246 4.162 1.00 0.00 C ATOM 203 C PHE A 15 16.039 8.256 4.859 1.00 0.00 C ATOM 204 O PHE A 15 15.979 9.455 4.585 1.00 0.00 O ATOM 205 CB PHE A 15 13.776 7.191 4.865 1.00 0.00 C ATOM 206 CG PHE A 15 12.801 8.221 4.370 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.106 8.024 3.187 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.581 9.386 5.086 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.208 8.970 2.729 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.684 10.335 4.633 1.00 0.00 C ATOM 211 CZ PHE A 15 10.998 10.127 3.452 1.00 0.00 C ATOM 0 H PHE A 15 15.270 5.228 4.714 1.00 0.00 H new ATOM 0 HA PHE A 15 14.986 7.566 3.131 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.345 6.199 4.728 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.925 7.329 5.936 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.268 7.121 2.617 1.00 0.00 H new ATOM 0 HD2 PHE A 15 13.116 9.555 6.009 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.671 8.804 1.807 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.520 11.238 5.202 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.299 10.868 3.095 1.00 0.00 H new ATOM 221 N LYS A 16 16.879 7.763 5.764 1.00 0.00 N ATOM 222 CA LYS A 16 17.799 8.620 6.502 1.00 0.00 C ATOM 223 C LYS A 16 18.951 9.076 5.612 1.00 0.00 C ATOM 224 O LYS A 16 20.079 8.601 5.748 1.00 0.00 O ATOM 225 CB LYS A 16 18.347 7.882 7.725 1.00 0.00 C ATOM 226 CG LYS A 16 17.359 7.796 8.876 1.00 0.00 C ATOM 227 CD LYS A 16 16.956 6.358 9.159 1.00 0.00 C ATOM 228 CE LYS A 16 17.859 5.721 10.204 1.00 0.00 C ATOM 229 NZ LYS A 16 17.120 5.410 11.459 1.00 0.00 N ATOM 0 H LYS A 16 16.941 6.773 6.004 1.00 0.00 H new ATOM 0 HA LYS A 16 17.248 9.500 6.833 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.638 6.874 7.430 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.250 8.386 8.069 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.802 8.233 9.771 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.472 8.384 8.640 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.922 6.330 9.504 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.000 5.779 8.237 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.292 4.805 9.801 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.687 6.394 10.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.770 4.977 12.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.728 6.287 11.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.345 4.748 11.251 1.00 0.00 H new