USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 122 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -97:sc= 1.3 USER MOD Single : A 11 LYS NZ :NH3+ 158:sc= -0.0348 (180deg=-0.309) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0304 X(o=-0.03,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 1.018 -7.932 0.626 1.00 63.12 N ATOM 55 CA LYS A 4 0.885 -8.424 1.992 1.00 11.41 C ATOM 56 C LYS A 4 0.118 -9.742 2.024 1.00 42.23 C ATOM 57 O LYS A 4 -0.653 -10.001 2.948 1.00 34.03 O ATOM 58 CB LYS A 4 0.172 -7.386 2.862 1.00 40.31 C ATOM 59 CG LYS A 4 -0.686 -6.415 2.070 1.00 53.40 C ATOM 60 CD LYS A 4 -1.805 -5.837 2.921 1.00 71.32 C ATOM 61 CE LYS A 4 -1.258 -5.067 4.113 1.00 30.41 C ATOM 62 NZ LYS A 4 -2.268 -4.132 4.680 1.00 53.41 N ATOM 0 HA LYS A 4 1.886 -8.597 2.388 1.00 11.41 H new ATOM 0 HB2 LYS A 4 -0.455 -7.902 3.589 1.00 40.31 H new ATOM 0 HB3 LYS A 4 0.916 -6.824 3.426 1.00 40.31 H new ATOM 0 HG2 LYS A 4 -0.063 -5.606 1.688 1.00 53.40 H new ATOM 0 HG3 LYS A 4 -1.111 -6.925 1.206 1.00 53.40 H new ATOM 0 HD2 LYS A 4 -2.422 -5.177 2.312 1.00 71.32 H new ATOM 0 HD3 LYS A 4 -2.450 -6.643 3.272 1.00 71.32 H new ATOM 0 HE2 LYS A 4 -0.940 -5.769 4.884 1.00 30.41 H new ATOM 0 HE3 LYS A 4 -0.374 -4.506 3.809 1.00 30.41 H new ATOM 0 HZ1 LYS A 4 -1.857 -3.626 5.490 1.00 53.41 H new ATOM 0 HZ2 LYS A 4 -2.553 -3.446 3.952 1.00 53.41 H new ATOM 0 HZ3 LYS A 4 -3.101 -4.670 4.994 1.00 53.41 H new ATOM 76 N LEU A 5 0.336 -10.572 1.010 1.00 60.02 N ATOM 77 CA LEU A 5 -0.334 -11.865 0.922 1.00 24.14 C ATOM 78 C LEU A 5 -0.339 -12.568 2.276 1.00 71.20 C ATOM 79 O LEU A 5 -1.320 -13.211 2.649 1.00 32.52 O ATOM 80 CB LEU A 5 0.354 -12.748 -0.121 1.00 13.12 C ATOM 81 CG LEU A 5 -0.541 -13.288 -1.237 1.00 63.02 C ATOM 82 CD1 LEU A 5 0.265 -14.151 -2.196 1.00 53.12 C ATOM 83 CD2 LEU A 5 -1.703 -14.078 -0.654 1.00 73.01 C ATOM 0 H LEU A 5 0.971 -10.373 0.237 1.00 60.02 H new ATOM 0 HA LEU A 5 -1.367 -11.692 0.619 1.00 24.14 H new ATOM 0 HB2 LEU A 5 1.163 -12.176 -0.576 1.00 13.12 H new ATOM 0 HB3 LEU A 5 0.811 -13.594 0.393 1.00 13.12 H new ATOM 0 HG LEU A 5 -0.946 -12.443 -1.793 1.00 63.02 H new ATOM 0 HD11 LEU A 5 -0.388 -14.527 -2.984 1.00 53.12 H new ATOM 0 HD12 LEU A 5 1.063 -13.555 -2.639 1.00 53.12 H new ATOM 0 HD13 LEU A 5 0.699 -14.991 -1.653 1.00 53.12 H new ATOM 0 HD21 LEU A 5 -2.329 -14.455 -1.463 1.00 73.01 H new ATOM 0 HD22 LEU A 5 -1.318 -14.916 -0.073 1.00 73.01 H new ATOM 0 HD23 LEU A 5 -2.296 -13.430 -0.008 1.00 73.01 H new ATOM 95 N PHE A 6 0.762 -12.439 3.008 1.00 23.33 N ATOM 96 CA PHE A 6 0.884 -13.061 4.322 1.00 63.23 C ATOM 97 C PHE A 6 1.181 -12.016 5.393 1.00 12.20 C ATOM 98 O PHE A 6 1.156 -12.311 6.587 1.00 34.23 O ATOM 99 CB PHE A 6 1.988 -14.120 4.307 1.00 23.53 C ATOM 100 CG PHE A 6 1.679 -15.320 5.157 1.00 3.21 C ATOM 101 CD1 PHE A 6 2.340 -15.523 6.358 1.00 34.11 C ATOM 102 CD2 PHE A 6 0.729 -16.244 4.755 1.00 71.34 C ATOM 103 CE1 PHE A 6 2.057 -16.625 7.143 1.00 65.52 C ATOM 104 CE2 PHE A 6 0.442 -17.348 5.535 1.00 23.22 C ATOM 105 CZ PHE A 6 1.108 -17.540 6.730 1.00 2.31 C ATOM 0 H PHE A 6 1.583 -11.910 2.714 1.00 23.33 H new ATOM 0 HA PHE A 6 -0.066 -13.539 4.560 1.00 63.23 H new ATOM 0 HB2 PHE A 6 2.155 -14.445 3.280 1.00 23.53 H new ATOM 0 HB3 PHE A 6 2.918 -13.669 4.653 1.00 23.53 H new ATOM 0 HD1 PHE A 6 3.085 -14.812 6.684 1.00 34.11 H new ATOM 0 HD2 PHE A 6 0.206 -16.100 3.821 1.00 71.34 H new ATOM 0 HE1 PHE A 6 2.577 -16.771 8.078 1.00 65.52 H new ATOM 0 HE2 PHE A 6 -0.302 -18.060 5.211 1.00 23.22 H new ATOM 0 HZ PHE A 6 0.887 -18.403 7.340 1.00 2.31 H new ATOM 115 N ALA A 7 1.462 -10.793 4.956 1.00 42.31 N ATOM 116 CA ALA A 7 1.762 -9.703 5.876 1.00 3.11 C ATOM 117 C ALA A 7 0.507 -9.242 6.609 1.00 0.11 C ATOM 118 O ALA A 7 0.579 -8.741 7.731 1.00 2.14 O ATOM 119 CB ALA A 7 2.396 -8.540 5.128 1.00 50.43 C ATOM 0 H ALA A 7 1.488 -10.532 3.970 1.00 42.31 H new ATOM 0 HA ALA A 7 2.470 -10.072 6.618 1.00 3.11 H new ATOM 0 HB1 ALA A 7 2.615 -7.733 5.828 1.00 50.43 H new ATOM 0 HB2 ALA A 7 3.321 -8.872 4.656 1.00 50.43 H new ATOM 0 HB3 ALA A 7 1.707 -8.180 4.363 1.00 50.43 H new ATOM 125 N LYS A 8 -0.644 -9.414 5.967 1.00 3.44 N ATOM 126 CA LYS A 8 -1.916 -9.016 6.558 1.00 53.02 C ATOM 127 C LYS A 8 -2.513 -10.153 7.381 1.00 73.24 C ATOM 128 O LYS A 8 -3.174 -9.919 8.393 1.00 53.43 O ATOM 129 CB LYS A 8 -2.899 -8.593 5.464 1.00 14.00 C ATOM 130 CG LYS A 8 -3.149 -9.669 4.421 1.00 11.14 C ATOM 131 CD LYS A 8 -4.632 -9.967 4.272 1.00 65.21 C ATOM 132 CE LYS A 8 -5.331 -8.909 3.432 1.00 31.25 C ATOM 133 NZ LYS A 8 -6.796 -9.159 3.334 1.00 41.32 N ATOM 0 H LYS A 8 -0.722 -9.826 5.037 1.00 3.44 H new ATOM 0 HA LYS A 8 -1.732 -8.170 7.220 1.00 53.02 H new ATOM 0 HB2 LYS A 8 -3.848 -8.319 5.926 1.00 14.00 H new ATOM 0 HB3 LYS A 8 -2.516 -7.701 4.969 1.00 14.00 H new ATOM 0 HG2 LYS A 8 -2.743 -9.348 3.462 1.00 11.14 H new ATOM 0 HG3 LYS A 8 -2.620 -10.580 4.702 1.00 11.14 H new ATOM 0 HD2 LYS A 8 -4.763 -10.945 3.810 1.00 65.21 H new ATOM 0 HD3 LYS A 8 -5.095 -10.015 5.257 1.00 65.21 H new ATOM 0 HE2 LYS A 8 -5.159 -7.926 3.869 1.00 31.25 H new ATOM 0 HE3 LYS A 8 -4.897 -8.894 2.432 1.00 31.25 H new ATOM 0 HZ1 LYS A 8 -7.237 -8.417 2.754 1.00 41.32 H new ATOM 0 HZ2 LYS A 8 -6.961 -10.087 2.894 1.00 41.32 H new ATOM 0 HZ3 LYS A 8 -7.214 -9.148 4.286 1.00 41.32 H new ATOM 147 N ILE A 9 -2.275 -11.384 6.941 1.00 70.14 N ATOM 148 CA ILE A 9 -2.787 -12.557 7.638 1.00 13.24 C ATOM 149 C ILE A 9 -2.018 -12.807 8.931 1.00 11.11 C ATOM 150 O ILE A 9 -2.549 -13.382 9.882 1.00 61.11 O ATOM 151 CB ILE A 9 -2.709 -13.816 6.756 1.00 63.35 C ATOM 152 CG1 ILE A 9 -1.302 -14.416 6.809 1.00 71.01 C ATOM 153 CG2 ILE A 9 -3.094 -13.483 5.322 1.00 33.10 C ATOM 154 CD1 ILE A 9 -1.131 -15.459 7.891 1.00 63.33 C ATOM 0 H ILE A 9 -1.731 -11.595 6.105 1.00 70.14 H new ATOM 0 HA ILE A 9 -3.832 -12.353 7.873 1.00 13.24 H new ATOM 0 HB ILE A 9 -3.414 -14.554 7.139 1.00 63.35 H new ATOM 0 HG12 ILE A 9 -1.070 -14.865 5.843 1.00 71.01 H new ATOM 0 HG13 ILE A 9 -0.580 -13.615 6.970 1.00 71.01 H new ATOM 0 HG21 ILE A 9 -3.034 -14.383 4.711 1.00 33.10 H new ATOM 0 HG22 ILE A 9 -4.113 -13.096 5.299 1.00 33.10 H new ATOM 0 HG23 ILE A 9 -2.411 -12.730 4.927 1.00 33.10 H new ATOM 0 HD11 ILE A 9 -0.110 -15.841 7.870 1.00 63.33 H new ATOM 0 HD12 ILE A 9 -1.331 -15.010 8.864 1.00 63.33 H new ATOM 0 HD13 ILE A 9 -1.829 -16.279 7.720 1.00 63.33 H new ATOM 166 N THR A 10 -0.763 -12.369 8.961 1.00 70.23 N ATOM 167 CA THR A 10 0.080 -12.545 10.137 1.00 50.44 C ATOM 168 C THR A 10 -0.144 -11.424 11.146 1.00 43.05 C ATOM 169 O THR A 10 0.047 -10.248 10.835 1.00 14.24 O ATOM 170 CB THR A 10 1.572 -12.588 9.757 1.00 41.44 C ATOM 171 OG1 THR A 10 1.893 -11.481 8.906 1.00 22.13 O ATOM 172 CG2 THR A 10 1.914 -13.891 9.051 1.00 34.55 C ATOM 0 H THR A 10 -0.308 -11.890 8.184 1.00 70.23 H new ATOM 0 HA THR A 10 -0.200 -13.497 10.588 1.00 50.44 H new ATOM 0 HB THR A 10 2.159 -12.525 10.673 1.00 41.44 H new ATOM 0 HG1 THR A 10 1.877 -11.772 7.970 1.00 22.13 H new ATOM 0 HG21 THR A 10 2.973 -13.898 8.793 1.00 34.55 H new ATOM 0 HG22 THR A 10 1.696 -14.731 9.711 1.00 34.55 H new ATOM 0 HG23 THR A 10 1.318 -13.980 8.142 1.00 34.55 H new ATOM 180 N LYS A 11 -0.548 -11.796 12.355 1.00 14.43 N ATOM 181 CA LYS A 11 -0.796 -10.822 13.412 1.00 34.22 C ATOM 182 C LYS A 11 0.106 -11.082 14.614 1.00 21.21 C ATOM 183 O LYS A 11 -0.133 -10.567 15.706 1.00 11.24 O ATOM 184 CB LYS A 11 -2.264 -10.870 13.843 1.00 10.33 C ATOM 185 CG LYS A 11 -2.790 -12.278 14.057 1.00 21.52 C ATOM 186 CD LYS A 11 -3.348 -12.867 12.772 1.00 44.31 C ATOM 187 CE LYS A 11 -4.327 -13.996 13.055 1.00 42.35 C ATOM 188 NZ LYS A 11 -5.586 -13.496 13.672 1.00 13.13 N ATOM 0 H LYS A 11 -0.711 -12.765 12.628 1.00 14.43 H new ATOM 0 HA LYS A 11 -0.571 -9.831 13.019 1.00 34.22 H new ATOM 0 HB2 LYS A 11 -2.381 -10.303 14.767 1.00 10.33 H new ATOM 0 HB3 LYS A 11 -2.872 -10.375 13.086 1.00 10.33 H new ATOM 0 HG2 LYS A 11 -1.988 -12.914 14.431 1.00 21.52 H new ATOM 0 HG3 LYS A 11 -3.568 -12.264 14.820 1.00 21.52 H new ATOM 0 HD2 LYS A 11 -3.848 -12.086 12.199 1.00 44.31 H new ATOM 0 HD3 LYS A 11 -2.530 -13.240 12.156 1.00 44.31 H new ATOM 0 HE2 LYS A 11 -4.560 -14.517 12.126 1.00 42.35 H new ATOM 0 HE3 LYS A 11 -3.861 -14.723 13.720 1.00 42.35 H new ATOM 0 HZ1 LYS A 11 -6.348 -14.186 13.513 1.00 13.13 H new ATOM 0 HZ2 LYS A 11 -5.444 -13.366 14.694 1.00 13.13 H new ATOM 0 HZ3 LYS A 11 -5.847 -12.586 13.241 1.00 13.13 H new ATOM 202 N LYS A 12 1.145 -11.884 14.406 1.00 41.44 N ATOM 203 CA LYS A 12 2.086 -12.210 15.471 1.00 71.24 C ATOM 204 C LYS A 12 3.390 -11.437 15.301 1.00 72.12 C ATOM 205 O LYS A 12 3.685 -10.524 16.070 1.00 2.22 O ATOM 206 CB LYS A 12 2.370 -13.714 15.484 1.00 4.15 C ATOM 207 CG LYS A 12 1.381 -14.528 14.669 1.00 50.45 C ATOM 208 CD LYS A 12 1.462 -16.007 15.007 1.00 44.32 C ATOM 209 CE LYS A 12 0.121 -16.697 14.814 1.00 60.30 C ATOM 210 NZ LYS A 12 -0.038 -17.865 15.724 1.00 3.05 N ATOM 0 H LYS A 12 1.357 -12.320 13.509 1.00 41.44 H new ATOM 0 HA LYS A 12 1.636 -11.922 16.421 1.00 71.24 H new ATOM 0 HB2 LYS A 12 3.375 -13.889 15.100 1.00 4.15 H new ATOM 0 HB3 LYS A 12 2.357 -14.069 16.515 1.00 4.15 H new ATOM 0 HG2 LYS A 12 0.370 -14.166 14.856 1.00 50.45 H new ATOM 0 HG3 LYS A 12 1.579 -14.385 13.607 1.00 50.45 H new ATOM 0 HD2 LYS A 12 2.212 -16.485 14.377 1.00 44.32 H new ATOM 0 HD3 LYS A 12 1.789 -16.128 16.040 1.00 44.32 H new ATOM 0 HE2 LYS A 12 -0.684 -15.984 14.994 1.00 60.30 H new ATOM 0 HE3 LYS A 12 0.028 -17.027 13.779 1.00 60.30 H new ATOM 0 HZ1 LYS A 12 -0.965 -18.308 15.562 1.00 3.05 H new ATOM 0 HZ2 LYS A 12 0.715 -18.557 15.535 1.00 3.05 H new ATOM 0 HZ3 LYS A 12 0.025 -17.546 16.712 1.00 3.05 H new ATOM 224 N ASN A 13 4.165 -11.809 14.287 1.00 2.33 N ATOM 225 CA ASN A 13 5.437 -11.149 14.016 1.00 3.14 C ATOM 226 C ASN A 13 5.222 -9.685 13.645 1.00 4.20 C ATOM 227 O ASN A 13 6.147 -8.875 13.712 1.00 14.13 O ATOM 228 CB ASN A 13 6.179 -11.869 12.889 1.00 61.14 C ATOM 229 CG ASN A 13 7.457 -12.531 13.367 1.00 34.44 C ATOM 230 OD1 ASN A 13 8.408 -11.857 13.762 1.00 62.32 O ATOM 231 ND2 ASN A 13 7.483 -13.859 13.335 1.00 50.45 N ATOM 0 H ASN A 13 3.935 -12.563 13.640 1.00 2.33 H new ATOM 0 HA ASN A 13 6.040 -11.191 14.923 1.00 3.14 H new ATOM 0 HB2 ASN A 13 5.525 -12.623 12.451 1.00 61.14 H new ATOM 0 HB3 ASN A 13 6.416 -11.155 12.100 1.00 61.14 H new ATOM 0 HD21 ASN A 13 8.315 -14.360 13.646 1.00 50.45 H new ATOM 0 HD22 ASN A 13 6.671 -14.377 13.000 1.00 50.45 H new ATOM 238 N MET A 14 3.996 -9.353 13.254 1.00 64.03 N ATOM 239 CA MET A 14 3.660 -7.986 12.873 1.00 33.05 C ATOM 240 C MET A 14 3.917 -7.022 14.027 1.00 11.21 C ATOM 241 O MET A 14 4.620 -6.024 13.869 1.00 32.24 O ATOM 242 CB MET A 14 2.195 -7.901 12.439 1.00 3.20 C ATOM 243 CG MET A 14 1.837 -6.586 11.765 1.00 71.30 C ATOM 244 SD MET A 14 1.462 -6.784 10.012 1.00 31.14 S ATOM 245 CE MET A 14 3.105 -7.020 9.339 1.00 11.32 C ATOM 0 H MET A 14 3.219 -10.011 13.193 1.00 64.03 H new ATOM 0 HA MET A 14 4.297 -7.701 12.036 1.00 33.05 H new ATOM 0 HB2 MET A 14 1.979 -8.721 11.755 1.00 3.20 H new ATOM 0 HB3 MET A 14 1.557 -8.038 13.312 1.00 3.20 H new ATOM 0 HG2 MET A 14 0.977 -6.146 12.269 1.00 71.30 H new ATOM 0 HG3 MET A 14 2.665 -5.886 11.879 1.00 71.30 H new ATOM 0 HE1 MET A 14 3.040 -7.157 8.260 1.00 11.32 H new ATOM 0 HE2 MET A 14 3.717 -6.145 9.558 1.00 11.32 H new ATOM 0 HE3 MET A 14 3.560 -7.902 9.790 1.00 11.32 H new ATOM 255 N ALA A 15 3.343 -7.327 15.186 1.00 12.53 N ATOM 256 CA ALA A 15 3.512 -6.488 16.366 1.00 13.43 C ATOM 257 C ALA A 15 4.892 -6.683 16.986 1.00 55.45 C ATOM 258 O ALA A 15 5.225 -6.059 17.994 1.00 54.55 O ATOM 259 CB ALA A 15 2.425 -6.789 17.388 1.00 3.10 C ATOM 0 H ALA A 15 2.757 -8.149 15.333 1.00 12.53 H new ATOM 0 HA ALA A 15 3.426 -5.447 16.056 1.00 13.43 H new ATOM 0 HB1 ALA A 15 2.564 -6.155 18.264 1.00 3.10 H new ATOM 0 HB2 ALA A 15 1.447 -6.592 16.948 1.00 3.10 H new ATOM 0 HB3 ALA A 15 2.484 -7.836 17.685 1.00 3.10 H new ATOM 265 N HIS A 16 5.691 -7.553 16.377 1.00 52.14 N ATOM 266 CA HIS A 16 7.036 -7.830 16.869 1.00 75.11 C ATOM 267 C HIS A 16 8.085 -7.153 15.993 1.00 41.40 C ATOM 268 O HIS A 16 9.235 -6.986 16.402 1.00 54.01 O ATOM 269 CB HIS A 16 7.285 -9.338 16.911 1.00 44.13 C ATOM 270 CG HIS A 16 7.452 -9.879 18.297 1.00 21.22 C ATOM 271 ND1 HIS A 16 8.347 -9.356 19.207 1.00 74.01 N ATOM 272 CD2 HIS A 16 6.831 -10.903 18.929 1.00 51.33 C ATOM 273 CE1 HIS A 16 8.270 -10.035 20.337 1.00 33.43 C ATOM 274 NE2 HIS A 16 7.357 -10.979 20.195 1.00 72.32 N ATOM 0 H HIS A 16 5.431 -8.078 15.542 1.00 52.14 H new ATOM 0 HA HIS A 16 7.118 -7.427 17.879 1.00 75.11 H new ATOM 0 HB2 HIS A 16 6.452 -9.849 16.428 1.00 44.13 H new ATOM 0 HB3 HIS A 16 8.179 -9.567 16.330 1.00 44.13 H new ATOM 0 HD2 HIS A 16 6.065 -11.541 18.514 1.00 51.33 H new ATOM 0 HE1 HIS A 16 8.854 -9.850 21.226 1.00 33.43 H new ATOM 0 HE2 HIS A 16 7.087 -11.655 20.910 1.00 72.32 H new