USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=1 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 -82:sc= 1.14 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.0826 X(o=-0.083,f=-0.0032) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N LYS A 4 0.470 -7.731 0.710 1.00 1.43 N ATOM 55 CA LYS A 4 0.375 -8.250 2.069 1.00 22.43 C ATOM 56 C LYS A 4 -0.218 -9.656 2.074 1.00 4.21 C ATOM 57 O LYS A 4 -0.966 -10.022 2.981 1.00 1.14 O ATOM 58 CB LYS A 4 -0.480 -7.322 2.934 1.00 53.41 C ATOM 59 CG LYS A 4 -1.443 -6.461 2.134 1.00 44.11 C ATOM 60 CD LYS A 4 -2.643 -6.044 2.967 1.00 4.24 C ATOM 61 CE LYS A 4 -2.223 -5.221 4.176 1.00 71.11 C ATOM 62 NZ LYS A 4 -2.954 -3.925 4.246 1.00 63.35 N ATOM 0 HA LYS A 4 1.382 -8.297 2.484 1.00 22.43 H new ATOM 0 HB2 LYS A 4 -1.047 -7.922 3.645 1.00 53.41 H new ATOM 0 HB3 LYS A 4 0.176 -6.674 3.516 1.00 53.41 H new ATOM 0 HG2 LYS A 4 -0.924 -5.573 1.772 1.00 44.11 H new ATOM 0 HG3 LYS A 4 -1.782 -7.012 1.257 1.00 44.11 H new ATOM 0 HD2 LYS A 4 -3.331 -5.464 2.352 1.00 4.24 H new ATOM 0 HD3 LYS A 4 -3.183 -6.931 3.299 1.00 4.24 H new ATOM 0 HE2 LYS A 4 -2.408 -5.792 5.086 1.00 71.11 H new ATOM 0 HE3 LYS A 4 -1.151 -5.031 4.131 1.00 71.11 H new ATOM 0 HZ1 LYS A 4 -2.640 -3.394 5.083 1.00 63.35 H new ATOM 0 HZ2 LYS A 4 -2.758 -3.369 3.389 1.00 63.35 H new ATOM 0 HZ3 LYS A 4 -3.976 -4.106 4.314 1.00 63.35 H new ATOM 76 N LEU A 5 0.122 -10.440 1.057 1.00 42.42 N ATOM 77 CA LEU A 5 -0.375 -11.806 0.945 1.00 73.44 C ATOM 78 C LEU A 5 -0.311 -12.521 2.290 1.00 35.35 C ATOM 79 O LEU A 5 -1.206 -13.292 2.639 1.00 60.32 O ATOM 80 CB LEU A 5 0.435 -12.581 -0.096 1.00 72.12 C ATOM 81 CG LEU A 5 -0.215 -12.739 -1.471 1.00 51.43 C ATOM 82 CD1 LEU A 5 -1.411 -13.674 -1.392 1.00 73.34 C ATOM 83 CD2 LEU A 5 -0.632 -11.383 -2.023 1.00 4.22 C ATOM 0 H LEU A 5 0.740 -10.153 0.298 1.00 42.42 H new ATOM 0 HA LEU A 5 -1.417 -11.762 0.627 1.00 73.44 H new ATOM 0 HB2 LEU A 5 1.395 -12.081 -0.225 1.00 72.12 H new ATOM 0 HB3 LEU A 5 0.644 -13.574 0.301 1.00 72.12 H new ATOM 0 HG LEU A 5 0.518 -13.176 -2.149 1.00 51.43 H new ATOM 0 HD11 LEU A 5 -1.860 -13.774 -2.380 1.00 73.34 H new ATOM 0 HD12 LEU A 5 -1.085 -14.653 -1.041 1.00 73.34 H new ATOM 0 HD13 LEU A 5 -2.146 -13.266 -0.698 1.00 73.34 H new ATOM 0 HD21 LEU A 5 -1.093 -11.515 -3.002 1.00 4.22 H new ATOM 0 HD22 LEU A 5 -1.348 -10.919 -1.345 1.00 4.22 H new ATOM 0 HD23 LEU A 5 0.245 -10.743 -2.118 1.00 4.22 H new ATOM 95 N PHE A 6 0.751 -12.259 3.044 1.00 11.44 N ATOM 96 CA PHE A 6 0.931 -12.876 4.353 1.00 0.12 C ATOM 97 C PHE A 6 1.068 -11.815 5.441 1.00 41.41 C ATOM 98 O PHE A 6 1.059 -12.126 6.631 1.00 14.24 O ATOM 99 CB PHE A 6 2.165 -13.780 4.349 1.00 64.14 C ATOM 100 CG PHE A 6 2.007 -15.015 5.188 1.00 33.42 C ATOM 101 CD1 PHE A 6 2.670 -15.137 6.398 1.00 5.33 C ATOM 102 CD2 PHE A 6 1.194 -16.056 4.767 1.00 42.42 C ATOM 103 CE1 PHE A 6 2.526 -16.272 7.173 1.00 4.05 C ATOM 104 CE2 PHE A 6 1.046 -17.193 5.538 1.00 71.02 C ATOM 105 CZ PHE A 6 1.714 -17.302 6.742 1.00 53.10 C ATOM 0 H PHE A 6 1.500 -11.623 2.771 1.00 11.44 H new ATOM 0 HA PHE A 6 0.048 -13.478 4.567 1.00 0.12 H new ATOM 0 HB2 PHE A 6 2.387 -14.074 3.323 1.00 64.14 H new ATOM 0 HB3 PHE A 6 3.022 -13.212 4.711 1.00 64.14 H new ATOM 0 HD1 PHE A 6 3.307 -14.335 6.740 1.00 5.33 H new ATOM 0 HD2 PHE A 6 0.670 -15.977 3.826 1.00 42.42 H new ATOM 0 HE1 PHE A 6 3.048 -16.353 8.115 1.00 4.05 H new ATOM 0 HE2 PHE A 6 0.408 -17.996 5.199 1.00 71.02 H new ATOM 0 HZ PHE A 6 1.601 -18.191 7.345 1.00 53.10 H new ATOM 115 N ALA A 7 1.196 -10.560 5.022 1.00 2.20 N ATOM 116 CA ALA A 7 1.334 -9.452 5.959 1.00 12.12 C ATOM 117 C ALA A 7 0.016 -9.168 6.671 1.00 33.45 C ATOM 118 O ALA A 7 0.001 -8.680 7.802 1.00 51.14 O ATOM 119 CB ALA A 7 1.824 -8.206 5.236 1.00 74.34 C ATOM 0 H ALA A 7 1.207 -10.286 4.040 1.00 2.20 H new ATOM 0 HA ALA A 7 2.070 -9.735 6.711 1.00 12.12 H new ATOM 0 HB1 ALA A 7 1.922 -7.387 5.948 1.00 74.34 H new ATOM 0 HB2 ALA A 7 2.793 -8.408 4.779 1.00 74.34 H new ATOM 0 HB3 ALA A 7 1.108 -7.929 4.462 1.00 74.34 H new ATOM 125 N LYS A 8 -1.091 -9.477 6.003 1.00 3.15 N ATOM 126 CA LYS A 8 -2.415 -9.256 6.572 1.00 30.21 C ATOM 127 C LYS A 8 -2.873 -10.471 7.373 1.00 4.23 C ATOM 128 O LYS A 8 -3.579 -10.336 8.373 1.00 61.21 O ATOM 129 CB LYS A 8 -3.425 -8.954 5.463 1.00 40.32 C ATOM 130 CG LYS A 8 -3.514 -10.043 4.407 1.00 5.55 C ATOM 131 CD LYS A 8 -4.942 -10.527 4.225 1.00 61.40 C ATOM 132 CE LYS A 8 -5.247 -10.825 2.765 1.00 72.30 C ATOM 133 NZ LYS A 8 -6.262 -9.889 2.208 1.00 11.52 N ATOM 0 H LYS A 8 -1.097 -9.881 5.067 1.00 3.15 H new ATOM 0 HA LYS A 8 -2.356 -8.400 7.245 1.00 30.21 H new ATOM 0 HB2 LYS A 8 -4.409 -8.811 5.909 1.00 40.32 H new ATOM 0 HB3 LYS A 8 -3.153 -8.014 4.982 1.00 40.32 H new ATOM 0 HG2 LYS A 8 -3.134 -9.663 3.459 1.00 5.55 H new ATOM 0 HG3 LYS A 8 -2.878 -10.881 4.693 1.00 5.55 H new ATOM 0 HD2 LYS A 8 -5.102 -11.425 4.822 1.00 61.40 H new ATOM 0 HD3 LYS A 8 -5.634 -9.771 4.595 1.00 61.40 H new ATOM 0 HE2 LYS A 8 -4.329 -10.755 2.181 1.00 72.30 H new ATOM 0 HE3 LYS A 8 -5.607 -11.849 2.671 1.00 72.30 H new ATOM 0 HZ1 LYS A 8 -6.442 -10.125 1.211 1.00 11.52 H new ATOM 0 HZ2 LYS A 8 -7.146 -9.974 2.749 1.00 11.52 H new ATOM 0 HZ3 LYS A 8 -5.908 -8.913 2.274 1.00 11.52 H new ATOM 147 N ILE A 9 -2.465 -11.655 6.929 1.00 3.31 N ATOM 148 CA ILE A 9 -2.831 -12.892 7.607 1.00 71.11 C ATOM 149 C ILE A 9 -2.058 -13.054 8.911 1.00 23.21 C ATOM 150 O ILE A 9 -2.524 -13.707 9.846 1.00 42.51 O ATOM 151 CB ILE A 9 -2.574 -14.120 6.714 1.00 24.53 C ATOM 152 CG1 ILE A 9 -1.103 -14.536 6.793 1.00 50.23 C ATOM 153 CG2 ILE A 9 -2.969 -13.822 5.276 1.00 74.31 C ATOM 154 CD1 ILE A 9 -0.822 -15.562 7.867 1.00 24.45 C ATOM 0 H ILE A 9 -1.881 -11.784 6.103 1.00 3.31 H new ATOM 0 HA ILE A 9 -3.897 -12.829 7.826 1.00 71.11 H new ATOM 0 HB ILE A 9 -3.186 -14.947 7.074 1.00 24.53 H new ATOM 0 HG12 ILE A 9 -0.795 -14.939 5.828 1.00 50.23 H new ATOM 0 HG13 ILE A 9 -0.493 -13.652 6.978 1.00 50.23 H new ATOM 0 HG21 ILE A 9 -2.781 -14.700 4.658 1.00 74.31 H new ATOM 0 HG22 ILE A 9 -4.028 -13.569 5.235 1.00 74.31 H new ATOM 0 HG23 ILE A 9 -2.381 -12.983 4.903 1.00 74.31 H new ATOM 0 HD11 ILE A 9 0.240 -15.809 7.865 1.00 24.45 H new ATOM 0 HD12 ILE A 9 -1.098 -15.155 8.840 1.00 24.45 H new ATOM 0 HD13 ILE A 9 -1.405 -16.462 7.672 1.00 24.45 H new ATOM 166 N THR A 10 -0.872 -12.455 8.969 1.00 55.55 N ATOM 167 CA THR A 10 -0.034 -12.531 10.158 1.00 21.40 C ATOM 168 C THR A 10 -0.423 -11.465 11.175 1.00 14.21 C ATOM 169 O THR A 10 -0.377 -10.269 10.885 1.00 30.13 O ATOM 170 CB THR A 10 1.457 -12.369 9.806 1.00 52.21 C ATOM 171 OG1 THR A 10 1.640 -11.222 8.968 1.00 20.10 O ATOM 172 CG2 THR A 10 1.984 -13.609 9.100 1.00 44.42 C ATOM 0 H THR A 10 -0.471 -11.911 8.205 1.00 55.55 H new ATOM 0 HA THR A 10 -0.192 -13.518 10.593 1.00 21.40 H new ATOM 0 HB THR A 10 2.014 -12.234 10.733 1.00 52.21 H new ATOM 0 HG1 THR A 10 1.442 -11.461 8.038 1.00 20.10 H new ATOM 0 HG21 THR A 10 3.039 -13.471 8.861 1.00 44.42 H new ATOM 0 HG22 THR A 10 1.870 -14.475 9.752 1.00 44.42 H new ATOM 0 HG23 THR A 10 1.422 -13.770 8.180 1.00 44.42 H new ATOM 180 N LYS A 11 -0.807 -11.904 12.369 1.00 61.31 N ATOM 181 CA LYS A 11 -1.203 -10.988 13.431 1.00 0.43 C ATOM 182 C LYS A 11 -0.317 -11.164 14.661 1.00 73.25 C ATOM 183 O LYS A 11 -0.675 -10.746 15.762 1.00 40.32 O ATOM 184 CB LYS A 11 -2.669 -11.214 13.809 1.00 64.52 C ATOM 185 CG LYS A 11 -3.041 -12.680 13.949 1.00 62.44 C ATOM 186 CD LYS A 11 -2.469 -13.282 15.221 1.00 24.12 C ATOM 187 CE LYS A 11 -3.409 -14.317 15.820 1.00 2.22 C ATOM 188 NZ LYS A 11 -3.950 -13.878 17.136 1.00 20.44 N ATOM 0 H LYS A 11 -0.852 -12.890 12.625 1.00 61.31 H new ATOM 0 HA LYS A 11 -1.083 -9.970 13.061 1.00 0.43 H new ATOM 0 HB2 LYS A 11 -2.876 -10.704 14.750 1.00 64.52 H new ATOM 0 HB3 LYS A 11 -3.306 -10.757 13.052 1.00 64.52 H new ATOM 0 HG2 LYS A 11 -4.126 -12.782 13.953 1.00 62.44 H new ATOM 0 HG3 LYS A 11 -2.672 -13.234 13.086 1.00 62.44 H new ATOM 0 HD2 LYS A 11 -1.506 -13.745 15.005 1.00 24.12 H new ATOM 0 HD3 LYS A 11 -2.286 -12.491 15.948 1.00 24.12 H new ATOM 0 HE2 LYS A 11 -4.234 -14.501 15.131 1.00 2.22 H new ATOM 0 HE3 LYS A 11 -2.879 -15.262 15.942 1.00 2.22 H new ATOM 0 HZ1 LYS A 11 -4.586 -14.610 17.512 1.00 20.44 H new ATOM 0 HZ2 LYS A 11 -3.165 -13.727 17.801 1.00 20.44 H new ATOM 0 HZ3 LYS A 11 -4.477 -12.990 17.016 1.00 20.44 H new ATOM 202 N LYS A 12 0.841 -11.785 14.465 1.00 20.23 N ATOM 203 CA LYS A 12 1.780 -12.015 15.557 1.00 41.03 C ATOM 204 C LYS A 12 3.115 -11.331 15.279 1.00 12.33 C ATOM 205 O LYS A 12 3.406 -10.271 15.831 1.00 12.45 O ATOM 206 CB LYS A 12 1.997 -13.516 15.763 1.00 44.25 C ATOM 207 CG LYS A 12 1.710 -14.347 14.525 1.00 73.45 C ATOM 208 CD LYS A 12 2.458 -15.669 14.555 1.00 60.54 C ATOM 209 CE LYS A 12 1.508 -16.844 14.729 1.00 34.03 C ATOM 210 NZ LYS A 12 1.091 -17.014 16.149 1.00 64.41 N ATOM 0 H LYS A 12 1.152 -12.138 13.560 1.00 20.23 H new ATOM 0 HA LYS A 12 1.355 -11.588 16.465 1.00 41.03 H new ATOM 0 HB2 LYS A 12 3.028 -13.686 16.074 1.00 44.25 H new ATOM 0 HB3 LYS A 12 1.358 -13.859 16.577 1.00 44.25 H new ATOM 0 HG2 LYS A 12 0.639 -14.536 14.453 1.00 73.45 H new ATOM 0 HG3 LYS A 12 1.996 -13.786 13.635 1.00 73.45 H new ATOM 0 HD2 LYS A 12 3.022 -15.790 13.630 1.00 60.54 H new ATOM 0 HD3 LYS A 12 3.181 -15.661 15.371 1.00 60.54 H new ATOM 0 HE2 LYS A 12 0.626 -16.693 14.107 1.00 34.03 H new ATOM 0 HE3 LYS A 12 1.991 -17.757 14.381 1.00 34.03 H new ATOM 0 HZ1 LYS A 12 0.444 -17.825 16.226 1.00 64.41 H new ATOM 0 HZ2 LYS A 12 1.930 -17.183 16.739 1.00 64.41 H new ATOM 0 HZ3 LYS A 12 0.607 -16.153 16.474 1.00 64.41 H new ATOM 224 N ASN A 13 3.921 -11.944 14.419 1.00 5.21 N ATOM 225 CA ASN A 13 5.225 -11.392 14.068 1.00 62.51 C ATOM 226 C ASN A 13 5.102 -9.931 13.646 1.00 62.51 C ATOM 227 O ASN A 13 6.036 -9.147 13.811 1.00 14.32 O ATOM 228 CB ASN A 13 5.860 -12.209 12.940 1.00 4.15 C ATOM 229 CG ASN A 13 7.103 -12.951 13.393 1.00 34.44 C ATOM 230 OD1 ASN A 13 8.147 -12.890 12.745 1.00 61.34 O ATOM 231 ND2 ASN A 13 6.994 -13.658 14.512 1.00 22.24 N ATOM 0 H ASN A 13 3.695 -12.822 13.952 1.00 5.21 H new ATOM 0 HA ASN A 13 5.864 -11.444 14.950 1.00 62.51 H new ATOM 0 HB2 ASN A 13 5.132 -12.925 12.559 1.00 4.15 H new ATOM 0 HB3 ASN A 13 6.117 -11.545 12.114 1.00 4.15 H new ATOM 0 HD21 ASN A 13 7.796 -14.179 14.866 1.00 22.24 H new ATOM 0 HD22 ASN A 13 6.108 -13.680 15.017 1.00 22.24 H new ATOM 238 N MET A 14 3.944 -9.574 13.101 1.00 70.21 N ATOM 239 CA MET A 14 3.698 -8.207 12.657 1.00 42.00 C ATOM 240 C MET A 14 3.825 -7.227 13.819 1.00 44.11 C ATOM 241 O MET A 14 4.569 -6.250 13.740 1.00 2.31 O ATOM 242 CB MET A 14 2.308 -8.094 12.029 1.00 34.12 C ATOM 243 CG MET A 14 2.076 -6.782 11.296 1.00 24.54 C ATOM 244 SD MET A 14 1.953 -6.997 9.510 1.00 22.14 S ATOM 245 CE MET A 14 3.671 -6.837 9.031 1.00 45.21 C ATOM 0 H MET A 14 3.161 -10.212 12.956 1.00 70.21 H new ATOM 0 HA MET A 14 4.448 -7.954 11.908 1.00 42.00 H new ATOM 0 HB2 MET A 14 2.165 -8.920 11.332 1.00 34.12 H new ATOM 0 HB3 MET A 14 1.556 -8.202 12.810 1.00 34.12 H new ATOM 0 HG2 MET A 14 1.161 -6.320 11.666 1.00 24.54 H new ATOM 0 HG3 MET A 14 2.893 -6.096 11.520 1.00 24.54 H new ATOM 0 HE1 MET A 14 3.759 -6.947 7.950 1.00 45.21 H new ATOM 0 HE2 MET A 14 4.041 -5.856 9.327 1.00 45.21 H new ATOM 0 HE3 MET A 14 4.260 -7.611 9.524 1.00 45.21 H new ATOM 255 N ALA A 15 3.095 -7.495 14.896 1.00 34.01 N ATOM 256 CA ALA A 15 3.128 -6.638 16.074 1.00 14.44 C ATOM 257 C ALA A 15 4.409 -6.851 16.873 1.00 32.53 C ATOM 258 O ALA A 15 4.622 -6.216 17.906 1.00 14.23 O ATOM 259 CB ALA A 15 1.909 -6.895 16.948 1.00 1.25 C ATOM 0 H ALA A 15 2.473 -8.299 14.977 1.00 34.01 H new ATOM 0 HA ALA A 15 3.109 -5.601 15.739 1.00 14.44 H new ATOM 0 HB1 ALA A 15 1.947 -6.248 17.824 1.00 1.25 H new ATOM 0 HB2 ALA A 15 1.003 -6.684 16.380 1.00 1.25 H new ATOM 0 HB3 ALA A 15 1.903 -7.937 17.267 1.00 1.25 H new ATOM 265 N HIS A 16 5.259 -7.751 16.389 1.00 4.02 N ATOM 266 CA HIS A 16 6.520 -8.049 17.059 1.00 5.31 C ATOM 267 C HIS A 16 7.692 -7.410 16.320 1.00 43.21 C ATOM 268 O HIS A 16 8.781 -7.261 16.875 1.00 44.22 O ATOM 269 CB HIS A 16 6.726 -9.561 17.156 1.00 45.44 C ATOM 270 CG HIS A 16 6.696 -10.081 18.560 1.00 53.23 C ATOM 271 ND1 HIS A 16 5.641 -10.807 19.070 1.00 34.03 N ATOM 272 CD2 HIS A 16 7.600 -9.978 19.562 1.00 54.00 C ATOM 273 CE1 HIS A 16 5.896 -11.127 20.326 1.00 10.24 C ATOM 274 NE2 HIS A 16 7.079 -10.636 20.649 1.00 30.00 N ATOM 0 H HIS A 16 5.098 -8.286 15.536 1.00 4.02 H new ATOM 0 HA HIS A 16 6.476 -7.631 18.065 1.00 5.31 H new ATOM 0 HB2 HIS A 16 5.952 -10.063 16.575 1.00 45.44 H new ATOM 0 HB3 HIS A 16 7.683 -9.819 16.702 1.00 45.44 H new ATOM 0 HD2 HIS A 16 8.553 -9.473 19.515 1.00 54.00 H new ATOM 0 HE1 HIS A 16 5.248 -11.694 20.978 1.00 10.24 H new ATOM 0 HE2 HIS A 16 7.532 -10.730 21.558 1.00 30.00 H new