USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 95 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 3 THR OG1 : rot -31:sc= 0.576 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0343) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N THR A 3 -9.333 -0.646 2.879 1.00 0.00 N ATOM 31 CA THR A 3 -7.917 -0.364 3.254 1.00 0.00 C ATOM 32 C THR A 3 -6.989 -0.682 2.082 1.00 0.00 C ATOM 33 O THR A 3 -5.945 -1.282 2.248 1.00 0.00 O ATOM 34 CB THR A 3 -7.627 -1.287 4.437 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.108 -2.592 4.143 1.00 0.00 O ATOM 36 CG2 THR A 3 -8.324 -0.752 5.688 1.00 0.00 C ATOM 0 HA THR A 3 -7.758 0.684 3.509 1.00 0.00 H new ATOM 0 HB THR A 3 -6.552 -1.326 4.615 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.892 -2.528 3.558 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.116 -1.412 6.531 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.954 0.249 5.911 1.00 0.00 H new ATOM 0 HG23 THR A 3 -9.400 -0.711 5.516 1.00 0.00 H new ATOM 44 N LEU A 4 -7.364 -0.283 0.898 1.00 0.00 N ATOM 45 CA LEU A 4 -6.507 -0.558 -0.287 1.00 0.00 C ATOM 46 C LEU A 4 -5.284 0.357 -0.269 1.00 0.00 C ATOM 47 O LEU A 4 -4.162 -0.097 -0.376 1.00 0.00 O ATOM 48 CB LEU A 4 -7.389 -0.263 -1.502 1.00 0.00 C ATOM 49 CG LEU A 4 -7.751 -1.574 -2.203 1.00 0.00 C ATOM 50 CD1 LEU A 4 -9.185 -1.496 -2.730 1.00 0.00 C ATOM 51 CD2 LEU A 4 -6.790 -1.806 -3.372 1.00 0.00 C ATOM 0 H LEU A 4 -8.228 0.222 0.701 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.138 -1.583 -0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.295 0.256 -1.189 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -6.865 0.398 -2.193 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.671 -2.398 -1.494 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -9.441 -2.431 -3.229 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.870 -1.329 -1.898 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.268 -0.672 -3.439 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.046 -2.740 -3.873 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.871 -0.980 -4.079 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -5.768 -1.864 -2.997 1.00 0.00 H new ATOM 63 N GLU A 5 -5.480 1.642 -0.124 1.00 0.00 N ATOM 64 CA GLU A 5 -4.312 2.566 -0.090 1.00 0.00 C ATOM 65 C GLU A 5 -3.372 2.149 1.035 1.00 0.00 C ATOM 66 O GLU A 5 -2.165 2.182 0.893 1.00 0.00 O ATOM 67 CB GLU A 5 -4.896 3.956 0.164 1.00 0.00 C ATOM 68 CG GLU A 5 -5.010 4.713 -1.161 1.00 0.00 C ATOM 69 CD GLU A 5 -6.387 4.460 -1.776 1.00 0.00 C ATOM 70 OE1 GLU A 5 -6.851 3.334 -1.701 1.00 0.00 O ATOM 71 OE2 GLU A 5 -6.954 5.397 -2.315 1.00 0.00 O ATOM 0 H GLU A 5 -6.393 2.087 -0.028 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.736 2.550 -1.015 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.877 3.870 0.631 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.261 4.508 0.857 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.864 5.781 -0.996 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.228 4.387 -1.847 1.00 0.00 H new ATOM 78 N LYS A 6 -3.918 1.721 2.139 1.00 0.00 N ATOM 79 CA LYS A 6 -3.056 1.261 3.257 1.00 0.00 C ATOM 80 C LYS A 6 -2.279 0.020 2.807 1.00 0.00 C ATOM 81 O LYS A 6 -1.337 -0.402 3.449 1.00 0.00 O ATOM 82 CB LYS A 6 -4.019 0.911 4.394 1.00 0.00 C ATOM 83 CG LYS A 6 -3.942 1.986 5.481 1.00 0.00 C ATOM 84 CD LYS A 6 -2.646 1.816 6.275 1.00 0.00 C ATOM 85 CE LYS A 6 -2.153 3.185 6.749 1.00 0.00 C ATOM 86 NZ LYS A 6 -2.957 3.481 7.967 1.00 0.00 N ATOM 0 H LYS A 6 -4.922 1.671 2.313 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.332 2.013 3.570 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.037 0.838 4.012 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.765 -0.063 4.813 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.977 2.978 5.030 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.802 1.908 6.146 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.815 1.162 7.131 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -1.887 1.339 5.655 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.087 3.165 6.975 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.302 3.946 5.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.677 4.406 8.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.967 3.501 7.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.790 2.744 8.681 1.00 0.00 H new ATOM 100 N LEU A 7 -2.671 -0.568 1.699 1.00 0.00 N ATOM 101 CA LEU A 7 -1.969 -1.771 1.201 1.00 0.00 C ATOM 102 C LEU A 7 -1.079 -1.393 0.007 1.00 0.00 C ATOM 103 O LEU A 7 -0.064 -2.013 -0.247 1.00 0.00 O ATOM 104 CB LEU A 7 -3.104 -2.743 0.815 1.00 0.00 C ATOM 105 CG LEU A 7 -3.268 -2.840 -0.705 1.00 0.00 C ATOM 106 CD1 LEU A 7 -2.221 -3.795 -1.277 1.00 0.00 C ATOM 107 CD2 LEU A 7 -4.668 -3.370 -1.032 1.00 0.00 C ATOM 0 H LEU A 7 -3.453 -0.256 1.123 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.301 -2.226 1.932 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.892 -3.731 1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.040 -2.407 1.262 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.136 -1.852 -1.146 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.341 -3.861 -2.358 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.223 -3.422 -1.045 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.351 -4.783 -0.836 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.787 -3.440 -2.113 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.796 -4.357 -0.588 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.418 -2.690 -0.628 1.00 0.00 H new ATOM 119 N MET A 8 -1.456 -0.373 -0.721 1.00 0.00 N ATOM 120 CA MET A 8 -0.644 0.057 -1.891 1.00 0.00 C ATOM 121 C MET A 8 0.598 0.817 -1.417 1.00 0.00 C ATOM 122 O MET A 8 1.709 0.515 -1.809 1.00 0.00 O ATOM 123 CB MET A 8 -1.562 0.978 -2.697 1.00 0.00 C ATOM 124 CG MET A 8 -0.995 1.162 -4.106 1.00 0.00 C ATOM 125 SD MET A 8 -1.215 -0.366 -5.050 1.00 0.00 S ATOM 126 CE MET A 8 -0.794 0.309 -6.676 1.00 0.00 C ATOM 0 H MET A 8 -2.296 0.181 -0.552 1.00 0.00 H new ATOM 0 HA MET A 8 -0.295 -0.788 -2.485 1.00 0.00 H new ATOM 0 HB2 MET A 8 -2.564 0.553 -2.750 1.00 0.00 H new ATOM 0 HB3 MET A 8 -1.651 1.944 -2.201 1.00 0.00 H new ATOM 0 HG2 MET A 8 -1.500 1.988 -4.608 1.00 0.00 H new ATOM 0 HG3 MET A 8 0.063 1.420 -4.053 1.00 0.00 H new ATOM 0 HE1 MET A 8 -0.866 -0.478 -7.426 1.00 0.00 H new ATOM 0 HE2 MET A 8 -1.486 1.113 -6.926 1.00 0.00 H new ATOM 0 HE3 MET A 8 0.223 0.699 -6.656 1.00 0.00 H new ATOM 136 N LYS A 9 0.417 1.798 -0.572 1.00 0.00 N ATOM 137 CA LYS A 9 1.585 2.580 -0.063 1.00 0.00 C ATOM 138 C LYS A 9 2.641 1.642 0.525 1.00 0.00 C ATOM 139 O LYS A 9 3.800 1.986 0.619 1.00 0.00 O ATOM 140 CB LYS A 9 1.013 3.490 1.028 1.00 0.00 C ATOM 141 CG LYS A 9 0.836 4.907 0.476 1.00 0.00 C ATOM 142 CD LYS A 9 -0.633 5.135 0.112 1.00 0.00 C ATOM 143 CE LYS A 9 -0.974 6.619 0.270 1.00 0.00 C ATOM 144 NZ LYS A 9 -2.453 6.691 0.116 1.00 0.00 N ATOM 0 H LYS A 9 -0.490 2.093 -0.211 1.00 0.00 H new ATOM 0 HA LYS A 9 2.072 3.148 -0.856 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.055 3.102 1.374 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.681 3.505 1.889 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.156 5.640 1.217 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.465 5.047 -0.403 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.818 4.816 -0.914 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.276 4.533 0.754 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.659 6.995 1.243 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.468 7.223 -0.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.752 7.687 0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.733 6.225 -0.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.909 6.211 0.918 1.00 0.00 H new ATOM 158 N ALA A 10 2.252 0.460 0.918 1.00 0.00 N ATOM 159 CA ALA A 10 3.239 -0.492 1.491 1.00 0.00 C ATOM 160 C ALA A 10 4.197 -0.974 0.399 1.00 0.00 C ATOM 161 O ALA A 10 5.397 -0.837 0.508 1.00 0.00 O ATOM 162 CB ALA A 10 2.406 -1.658 2.024 1.00 0.00 C ATOM 0 H ALA A 10 1.294 0.115 0.866 1.00 0.00 H new ATOM 0 HA ALA A 10 3.847 -0.037 2.273 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.066 -2.405 2.464 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.713 -1.293 2.783 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.844 -2.108 1.206 1.00 0.00 H new ATOM 168 N PHE A 11 3.674 -1.535 -0.656 1.00 0.00 N ATOM 169 CA PHE A 11 4.548 -2.033 -1.756 1.00 0.00 C ATOM 170 C PHE A 11 5.488 -0.928 -2.251 1.00 0.00 C ATOM 171 O PHE A 11 6.506 -1.196 -2.859 1.00 0.00 O ATOM 172 CB PHE A 11 3.582 -2.451 -2.868 1.00 0.00 C ATOM 173 CG PHE A 11 2.544 -3.427 -2.343 1.00 0.00 C ATOM 174 CD1 PHE A 11 2.782 -4.169 -1.176 1.00 0.00 C ATOM 175 CD2 PHE A 11 1.335 -3.583 -3.032 1.00 0.00 C ATOM 176 CE1 PHE A 11 1.812 -5.062 -0.703 1.00 0.00 C ATOM 177 CE2 PHE A 11 0.367 -4.475 -2.559 1.00 0.00 C ATOM 178 CZ PHE A 11 0.604 -5.214 -1.395 1.00 0.00 C ATOM 0 H PHE A 11 2.674 -1.671 -0.804 1.00 0.00 H new ATOM 0 HA PHE A 11 5.184 -2.856 -1.429 1.00 0.00 H new ATOM 0 HB2 PHE A 11 3.086 -1.570 -3.275 1.00 0.00 H new ATOM 0 HB3 PHE A 11 4.138 -2.910 -3.685 1.00 0.00 H new ATOM 0 HD1 PHE A 11 3.714 -4.051 -0.642 1.00 0.00 H new ATOM 0 HD2 PHE A 11 1.150 -3.013 -3.931 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.996 -5.633 0.195 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -0.564 -4.593 -3.093 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.145 -5.902 -1.030 1.00 0.00 H new ATOM 188 N GLU A 12 5.153 0.308 -2.003 1.00 0.00 N ATOM 189 CA GLU A 12 6.025 1.424 -2.468 1.00 0.00 C ATOM 190 C GLU A 12 6.806 2.024 -1.296 1.00 0.00 C ATOM 191 O GLU A 12 7.980 2.318 -1.406 1.00 0.00 O ATOM 192 CB GLU A 12 5.056 2.459 -3.042 1.00 0.00 C ATOM 193 CG GLU A 12 5.249 2.563 -4.556 1.00 0.00 C ATOM 194 CD GLU A 12 4.237 3.555 -5.134 1.00 0.00 C ATOM 195 OE1 GLU A 12 3.061 3.408 -4.844 1.00 0.00 O ATOM 196 OE2 GLU A 12 4.656 4.443 -5.858 1.00 0.00 O ATOM 0 H GLU A 12 4.314 0.594 -1.499 1.00 0.00 H new ATOM 0 HA GLU A 12 6.762 1.091 -3.199 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.029 2.174 -2.816 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.228 3.429 -2.576 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.264 2.890 -4.782 1.00 0.00 H new ATOM 0 HG3 GLU A 12 5.119 1.584 -5.018 1.00 0.00 H new ATOM 203 N SER A 13 6.159 2.230 -0.182 1.00 0.00 N ATOM 204 CA SER A 13 6.861 2.836 0.984 1.00 0.00 C ATOM 205 C SER A 13 7.623 1.779 1.789 1.00 0.00 C ATOM 206 O SER A 13 8.611 2.076 2.433 1.00 0.00 O ATOM 207 CB SER A 13 5.755 3.464 1.830 1.00 0.00 C ATOM 208 OG SER A 13 6.340 4.296 2.823 1.00 0.00 O ATOM 0 H SER A 13 5.176 2.005 -0.029 1.00 0.00 H new ATOM 0 HA SER A 13 7.605 3.567 0.668 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.085 4.047 1.199 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.153 2.686 2.299 1.00 0.00 H new ATOM 0 HG SER A 13 5.633 4.702 3.367 1.00 0.00 H new